# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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_stu7866
_database_code_depnum_ccdc_archive 'CCDC 1043955'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-02-17 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H38 N2 O5 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         570.74
_chemical_absolute_configuration .

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   13.0848(4)
_cell_length_b                   13.5713(4)
_cell_length_c                   16.2698(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.205(2)
_cell_angle_gamma                90
_cell_volume                     2881.38(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9946
_cell_measurement_theta_min      3.3868
_cell_measurement_theta_max      68.1936
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.055
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1216

_exptl_absorpt_coefficient_mu    2.017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/2, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.90

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Cu ImS'
_diffrn_source_type              'micro focus tube'

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'MX mirror'

_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            38943
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_theta_min         2.72
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_full        66.59
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19

_refine_special_details          
;
;

_reflns_number_total             9985
_reflns_number_gt                8814
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0689
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_number_reflns         9985
_refine_ls_number_parameters     713
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0239P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.260
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
Flack x determined using 3703 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.018(8)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
;
APEX2 v.2014.1-1 (Bruker AXS Inc., 2014)
;
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1A 1.03168(5) 0.41765(6) 0.21768(5) 0.01369(16) Uani d . . . 1 . .
S S2A 1.04313(6) 0.63073(6) 0.21244(5) 0.01536(17) Uani d . . . 1 . .
N N1A 0.97078(18) 0.5278(2) 0.20913(16) 0.0133(5) Uani d . . . 1 . .
N N2A 0.59776(19) 0.4689(2) 0.17875(17) 0.0154(6) Uani d . . . 1 . .
O O1A 0.68979(14) 0.52513(18) 0.16210(13) 0.0154(5) Uani d . . . 1 . .
O O2A 0.95058(16) 0.34671(17) 0.21192(14) 0.0175(5) Uani d . . . 1 . .
O O3A 1.10864(15) 0.41251(18) 0.15935(13) 0.0186(5) Uani d . . . 1 . .
O O4A 0.97716(17) 0.70810(18) 0.23491(15) 0.0218(5) Uani d . . . 1 . .
O O5A 1.13361(16) 0.60693(17) 0.26247(14) 0.0202(5) Uani d . . . 1 . .
C C1A 0.8673(2) 0.5331(3) 0.16104(19) 0.0150(6) Uani d . . . 1 . .
H H1A 0.8489 0.6046 0.1571 0.018 Uiso calc U . R 1 . .
C C2A 0.7814(2) 0.4828(2) 0.2062(2) 0.0145(7) Uani d . . . 1 . .
H H2A 0.783 0.4104 0.1948 0.017 Uiso calc U . R 1 . .
C C3A 0.8706(2) 0.4963(3) 0.0728(2) 0.0194(7) Uani d . . . 1 . .
H H3A1 0.9251 0.5307 0.0461 0.029 Uiso calc U . R 1 . .
H H3A2 0.8046 0.5092 0.0422 0.029 Uiso calc U . R 1 . .
H H3A3 0.8843 0.4253 0.0732 0.029 Uiso calc U . R 1 . .
C C4A 0.5192(2) 0.5432(3) 0.2003(2) 0.0187(7) Uani d . . . 1 . .
C C5A 0.4216(2) 0.4862(3) 0.2153(2) 0.0208(8) Uani d . . . 1 . .
H H5A1 0.4346 0.4444 0.2648 0.025 Uiso calc U . R 1 . .
H H5A2 0.3669 0.5337 0.2266 0.025 Uiso calc U . R 1 . .
C C6A 0.3838(2) 0.4210(3) 0.1430(2) 0.0245(8) Uani d . . . 1 . .
H H6A1 0.323 0.383 0.1572 0.029 Uiso calc U . R 1 . .
H H6A2 0.3642 0.4622 0.0941 0.029 Uiso calc U . R 1 . .
C C7A 0.4699(3) 0.3510(3) 0.1239(2) 0.0244(8) Uani d . . . 1 . .
H H7A1 0.4469 0.3104 0.0755 0.029 Uiso calc U . R 1 . .
H H7A2 0.4838 0.306 0.1713 0.029 Uiso calc U . R 1 . .
C C8A 0.5698(2) 0.4037(3) 0.1062(2) 0.0185(7) Uani d . . . 1 . .
C C9A 0.5572(2) 0.5907(3) 0.2819(2) 0.0205(8) Uani d . . . 1 . .
H H9A1 0.5808 0.5394 0.3212 0.031 Uiso calc U . R 1 . .
H H9A2 0.5012 0.6279 0.3041 0.031 Uiso calc U . R 1 . .
H H9A3 0.6141 0.6355 0.2728 0.031 Uiso calc U . R 1 . .
C C10A 0.4964(2) 0.6267(3) 0.1373(2) 0.0241(7) Uani d . . . 1 . .
H H10A 0.5609 0.6511 0.1178 0.036 Uiso calc U . R 1 . .
H H10B 0.4611 0.6806 0.1636 0.036 Uiso calc U . R 1 . .
H H10C 0.4527 0.6015 0.0905 0.036 Uiso calc U . R 1 . .
C C11A 0.6509(3) 0.3228(3) 0.1020(2) 0.0230(8) Uani d . . . 1 . .
H H11A 0.7126 0.3505 0.0801 0.034 Uiso calc U . R 1 . .
H H11B 0.6239 0.2697 0.0658 0.034 Uiso calc U . R 1 . .
H H11C 0.6682 0.2965 0.1573 0.034 Uiso calc U . R 1 . .
C C12A 0.5594(3) 0.4550(3) 0.0222(2) 0.0262(8) Uani d . . . 1 . .
H H12A 0.4944 0.4911 0.0164 0.039 Uiso calc U . R 1 . .
H H12B 0.5607 0.4056 -0.0216 0.039 Uiso calc U . R 1 . .
H H12C 0.6164 0.5011 0.0181 0.039 Uiso calc U . R 1 . .
C C21A 0.7844(2) 0.4984(2) 0.2980(2) 0.0144(7) Uani d . . . 1 . .
C C22A 0.7661(2) 0.4179(3) 0.3478(2) 0.0188(7) Uani d . . . 1 . .
H H22A 0.7532 0.355 0.3236 0.023 Uiso calc U . R 1 . .
C C23A 0.7665(2) 0.4291(3) 0.4327(2) 0.0244(8) Uani d . . . 1 . .
H H23A 0.7551 0.3736 0.4665 0.029 Uiso calc U . R 1 . .
C C24A 0.7837(2) 0.5212(3) 0.4683(2) 0.0263(8) Uani d . . . 1 . .
H H24A 0.7832 0.529 0.5263 0.032 Uiso calc U . R 1 . .
C C25A 0.8015(2) 0.6015(3) 0.4190(2) 0.0232(8) Uani d . . . 1 . .
H H25A 0.8125 0.6646 0.4433 0.028 Uiso calc U . R 1 . .
C C26A 0.8032(2) 0.5903(3) 0.3342(2) 0.0179(7) Uani d . . . 1 . .
H H26A 0.8173 0.6455 0.3009 0.022 Uiso calc U . R 1 . .
C C31A 1.0924(2) 0.4148(3) 0.3180(2) 0.0156(6) Uani d . . . 1 . .
C C32A 1.0350(2) 0.4205(3) 0.3860(2) 0.0226(7) Uani d . . . 1 . .
H H32A 0.9632 0.4315 0.3795 0.027 Uiso calc U . R 1 . .
C C33A 1.0842(3) 0.4098(3) 0.4637(2) 0.0269(8) Uani d . . . 1 . .
H H33A 1.0463 0.4149 0.5112 0.032 Uiso calc U . R 1 . .
C C34A 1.1892(3) 0.3916(3) 0.4725(2) 0.0272(9) Uani d . . . 1 . .
H H34A 1.2224 0.3824 0.5259 0.033 Uiso calc U . R 1 . .
C C35A 1.2449(3) 0.3869(3) 0.4042(2) 0.0295(9) Uani d . . . 1 . .
H H35A 1.3165 0.3748 0.4107 0.035 Uiso calc U . R 1 . .
C C36A 1.1974(2) 0.3997(3) 0.3259(2) 0.0237(8) Uani d . . . 1 . .
H H36A 1.2361 0.3981 0.2788 0.028 Uiso calc U . R 1 . .
C C41A 1.0784(2) 0.6553(2) 0.1121(2) 0.0170(7) Uani d . . . 1 . .
C C42A 1.0119(2) 0.7101(3) 0.0596(2) 0.0242(8) Uani d . . . 1 . .
H H42A 0.9492 0.7341 0.0779 0.029 Uiso calc U . R 1 . .
C C43A 1.0382(3) 0.7293(3) -0.0194(3) 0.0311(9) Uani d . . . 1 . .
H H43A 0.9925 0.7652 -0.0563 0.037 Uiso calc U . R 1 . .
C C44A 1.1308(3) 0.6964(3) -0.0451(2) 0.0264(8) Uani d . . . 1 . .
H H44A 1.1486 0.7095 -0.0996 0.032 Uiso calc U . R 1 . .
C C45A 1.1975(3) 0.6443(3) 0.0088(2) 0.0267(8) Uani d . . . 1 . .
H H45A 1.2618 0.6235 -0.0086 0.032 Uiso calc U . R 1 . .
C C46A 1.1719(2) 0.6221(3) 0.0877(2) 0.0206(7) Uani d . . . 1 . .
H H46A 1.2171 0.5852 0.1242 0.025 Uiso calc U . R 1 . .
S S1B 0.21571(6) 0.41121(6) 0.71195(5) 0.01714(17) Uani d . . . 1 . .
S S2B 0.26983(6) 0.61967(6) 0.70358(5) 0.01683(17) Uani d . . . 1 . .
N N1B 0.3069(2) 0.49911(19) 0.70657(17) 0.0160(6) Uani d . . . 1 . .
N N2B 0.6846(2) 0.5046(2) 0.72300(18) 0.0193(6) Uani d . . . 1 . .
O O1B 0.58629(16) 0.47640(17) 0.75422(14) 0.0188(5) Uani d . . . 1 . .
O O2B 0.25540(18) 0.32617(18) 0.67421(15) 0.0216(5) Uani d . . . 1 . .
O O3B 0.12233(17) 0.45506(18) 0.67990(15) 0.0222(5) Uani d . . . 1 . .
O O4B 0.36414(17) 0.67284(17) 0.70273(15) 0.0218(5) Uani d . . . 1 . .
O O5B 0.20342(17) 0.63915(18) 0.76734(14) 0.0228(5) Uani d . . . 1 . .
C C1B 0.4090(2) 0.4753(3) 0.7517(2) 0.0176(7) Uani d . . . 1 . .
H H1B 0.4083 0.4029 0.763 0.021 Uiso calc U . R 1 . .
C C2B 0.4982(2) 0.4931(3) 0.6959(2) 0.0174(7) Uani d . . . 1 . .
H H2B 0.4975 0.5637 0.6783 0.021 Uiso calc U . R 1 . .
C C3B 0.4233(3) 0.5259(3) 0.8355(2) 0.0222(7) Uani d . . . 1 . .
H H3B1 0.4372 0.5961 0.8277 0.033 Uiso calc U . R 1 . .
H H3B2 0.4811 0.4958 0.868 0.033 Uiso calc U . R 1 . .
H H3B3 0.3609 0.5184 0.8647 0.033 Uiso calc U . R 1 . .
C C4B 0.7553(2) 0.4196(3) 0.7458(2) 0.0239(8) Uani d . . . 1 . .
C C5B 0.8631(3) 0.4495(3) 0.7230(3) 0.0329(10) Uani d . . . 1 . .
H H5B1 0.9121 0.3972 0.7418 0.039 Uiso calc U . R 1 . .
H H5B2 0.8629 0.4536 0.6622 0.039 Uiso calc U . R 1 . .
C C6B 0.9001(3) 0.5465(3) 0.7595(3) 0.0345(10) Uani d . . . 1 . .
H H6B1 0.9677 0.5633 0.7396 0.041 Uiso calc U . R 1 . .
H H6B2 0.9078 0.5415 0.8203 0.041 Uiso calc U . R 1 . .
C C7B 0.8229(2) 0.6260(3) 0.7339(3) 0.0311(9) Uani d . . . 1 . .
H H7B1 0.821 0.6344 0.6734 0.037 Uiso calc U . R 1 . .
H H7B2 0.846 0.6891 0.7596 0.037 Uiso calc U . R 1 . .
C C8B 0.7139(2) 0.6037(3) 0.7583(2) 0.0234(8) Uani d . . . 1 . .
C C9B 0.7195(3) 0.3326(3) 0.6929(3) 0.0349(10) Uani d . . . 1 . .
H H9B1 0.6568 0.3053 0.7133 0.052 Uiso calc U . R 1 . .
H H9B2 0.773 0.2818 0.6955 0.052 Uiso calc U . R 1 . .
H H9B3 0.7056 0.3542 0.6357 0.052 Uiso calc U . R 1 . .
C C10B 0.7581(3) 0.3879(3) 0.8368(2) 0.0291(9) Uani d . . . 1 . .
H H10D 0.8014 0.4336 0.8705 0.044 Uiso calc U . R 1 . .
H H10E 0.7862 0.3211 0.8426 0.044 Uiso calc U . R 1 . .
H H10F 0.6884 0.3888 0.8552 0.044 Uiso calc U . R 1 . .
C C11B 0.6422(3) 0.6803(3) 0.7158(3) 0.0282(9) Uani d . . . 1 . .
H H11D 0.6364 0.6682 0.6562 0.042 Uiso calc U . R 1 . .
H H11E 0.6699 0.7465 0.7267 0.042 Uiso calc U . R 1 . .
H H11F 0.5743 0.6752 0.7372 0.042 Uiso calc U . R 1 . .
C C12B 0.7080(3) 0.6157(3) 0.8517(2) 0.0286(8) Uani d . . . 1 . .
H H12D 0.6457 0.5838 0.8685 0.043 Uiso calc U . R 1 . .
H H12E 0.7064 0.6859 0.8655 0.043 Uiso calc U . R 1 . .
H H12F 0.7682 0.5849 0.8806 0.043 Uiso calc U . R 1 . .
C C21B 0.4965(2) 0.4284(3) 0.6208(2) 0.0182(7) Uani d . . . 1 . .
C C22B 0.4742(3) 0.3277(3) 0.6223(2) 0.0243(8) Uani d . . . 1 . .
H H22B 0.4554 0.2984 0.672 0.029 Uiso calc U . R 1 . .
C C23B 0.4791(3) 0.2696(3) 0.5526(2) 0.0274(9) Uani d . . . 1 . .
H H23B 0.4642 0.2012 0.5551 0.033 Uiso calc U . R 1 . .
C C24B 0.5056(3) 0.3110(3) 0.4795(2) 0.0278(9) Uani d . . . 1 . .
H H24B 0.51 0.2711 0.4319 0.033 Uiso calc U . R 1 . .
C C25B 0.5256(2) 0.4112(3) 0.4761(2) 0.0282(8) Uani d . . . 1 . .
H H25B 0.5424 0.4403 0.4257 0.034 Uiso calc U . R 1 . .
C C26B 0.5210(2) 0.4692(3) 0.5461(2) 0.0219(8) Uani d . . . 1 . .
H H26B 0.5348 0.5377 0.5431 0.026 Uiso calc U . R 1 . .
C C31B 0.2091(2) 0.3832(2) 0.8176(2) 0.0173(7) Uani d . . . 1 . .
C C32B 0.2656(2) 0.3042(3) 0.8509(2) 0.0197(8) Uani d . . . 1 . .
H H32B 0.3055 0.2649 0.817 0.024 Uiso calc U . R 1 . .
C C33B 0.2630(3) 0.2836(3) 0.9344(2) 0.0232(8) Uani d . . . 1 . .
H H33B 0.3012 0.2298 0.9581 0.028 Uiso calc U . R 1 . .
C C34B 0.2042(3) 0.3419(3) 0.9831(2) 0.0243(8) Uani d . . . 1 . .
H H34B 0.2042 0.3293 1.0405 0.029 Uiso calc U . R 1 . .
C C35B 0.1460(2) 0.4179(3) 0.9483(2) 0.0242(7) Uani d . . . 1 . .
H H35B 0.1038 0.4554 0.9817 0.029 Uiso calc U . R 1 . .
C C36B 0.1485(2) 0.4404(3) 0.8652(2) 0.0214(8) Uani d . . . 1 . .
H H36B 0.1095 0.4937 0.8415 0.026 Uiso calc U . R 1 . .
C C41B 0.2020(2) 0.6355(3) 0.6077(2) 0.0181(7) Uani d . . . 1 . .
C C42B 0.2539(3) 0.6262(3) 0.5363(2) 0.0240(7) Uani d . . . 1 . .
H H42B 0.3236 0.606 0.5391 0.029 Uiso calc U . R 1 . .
C C43B 0.2016(3) 0.6469(3) 0.4610(2) 0.0304(9) Uani d . . . 1 . .
H H43B 0.2354 0.6405 0.4116 0.037 Uiso calc U . R 1 . .
C C44B 0.1005(3) 0.6769(3) 0.4579(3) 0.0332(10) Uani d . . . 1 . .
H H44B 0.0652 0.6912 0.4062 0.04 Uiso calc U . R 1 . .
C C45B 0.0505(3) 0.6861(3) 0.5288(3) 0.0330(10) Uani d . . . 1 . .
H H45B -0.0192 0.7064 0.5256 0.04 Uiso calc U . R 1 . .
C C46B 0.1007(3) 0.6660(3) 0.6053(2) 0.0246(8) Uani d . . . 1 . .
H H46B 0.0666 0.673 0.6546 0.03 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1A O2A . 1.431(2) ?
S1A O3A . 1.435(2) ?
S1A N1A . 1.695(3) ?
S1A C31A . 1.762(3) ?
S2A O5A . 1.424(2) ?
S2A O4A . 1.424(2) ?
S2A N1A . 1.686(3) ?
S2A C41A . 1.761(3) ?
N1A C1A . 1.515(4) ?
N2A O1A . 1.468(3) ?
N2A C8A . 1.499(4) ?
N2A C4A . 1.499(4) ?
O1A C2A . 1.468(4) ?
C1A C3A . 1.524(5) ?
C1A C2A . 1.545(4) ?
C1A H1A . 1.0 ?
C2A C21A . 1.507(5) ?
C2A H2A . 1.0 ?
C3A H3A1 . 0.98 ?
C3A H3A2 . 0.98 ?
C3A H3A3 . 0.98 ?
C4A C9A . 1.525(5) ?
C4A C5A . 1.528(5) ?
C4A C10A . 1.543(5) ?
C5A C6A . 1.524(5) ?
C5A H5A1 . 0.99 ?
C5A H5A2 . 0.99 ?
C6A C7A . 1.522(5) ?
C6A H6A1 . 0.99 ?
C6A H6A2 . 0.99 ?
C7A C8A . 1.535(5) ?
C7A H7A1 . 0.99 ?
C7A H7A2 . 0.99 ?
C8A C12A . 1.531(5) ?
C8A C11A . 1.533(5) ?
C9A H9A1 . 0.98 ?
C9A H9A2 . 0.98 ?
C9A H9A3 . 0.98 ?
C10A H10A . 0.98 ?
C10A H10B . 0.98 ?
C10A H10C . 0.98 ?
C11A H11A . 0.98 ?
C11A H11B . 0.98 ?
C11A H11C . 0.98 ?
C12A H12A . 0.98 ?
C12A H12B . 0.98 ?
C12A H12C . 0.98 ?
C21A C22A . 1.391(5) ?
C21A C26A . 1.394(5) ?
C22A C23A . 1.390(5) ?
C22A H22A . 0.95 ?
C23A C24A . 1.389(6) ?
C23A H23A . 0.95 ?
C24A C25A . 1.383(5) ?
C24A H24A . 0.95 ?
C25A C26A . 1.390(5) ?
C25A H25A . 0.95 ?
C26A H26A . 0.95 ?
C31A C32A . 1.385(5) ?
C31A C36A . 1.386(4) ?
C32A C33A . 1.383(5) ?
C32A H32A . 0.95 ?
C33A C34A . 1.393(5) ?
C33A H33A . 0.95 ?
C34A C35A . 1.374(6) ?
C34A H34A . 0.95 ?
C35A C36A . 1.386(5) ?
C35A H35A . 0.95 ?
C36A H36A . 0.95 ?
C41A C42A . 1.389(5) ?
C41A C46A . 1.389(4) ?
C42A C43A . 1.380(5) ?
C42A H42A . 0.95 ?
C43A C44A . 1.385(5) ?
C43A H43A . 0.95 ?
C44A C45A . 1.385(5) ?
C44A H44A . 0.95 ?
C45A C46A . 1.383(5) ?
C45A H45A . 0.95 ?
C46A H46A . 0.95 ?
S1B O3B . 1.423(2) ?
S1B O2B . 1.423(3) ?
S1B N1B . 1.694(3) ?
S1B C31B . 1.769(4) ?
S2B O5B . 1.426(2) ?
S2B O4B . 1.431(2) ?
S2B N1B . 1.706(3) ?
S2B C41B . 1.751(3) ?
N1B C1B . 1.512(4) ?
N2B O1B . 1.468(3) ?
N2B C8B . 1.501(5) ?
N2B C4B . 1.508(4) ?
O1B C2B . 1.456(4) ?
C1B C3B . 1.526(5) ?
C1B C2B . 1.549(5) ?
C1B H1B . 1.0 ?
C2B C21B . 1.505(5) ?
C2B H2B . 1.0 ?
C3B H3B1 . 0.98 ?
C3B H3B2 . 0.98 ?
C3B H3B3 . 0.98 ?
C4B C9B . 1.515(6) ?
C4B C5B . 1.539(5) ?
C4B C10B . 1.540(5) ?
C5B C6B . 1.509(6) ?
C5B H5B1 . 0.99 ?
C5B H5B2 . 0.99 ?
C6B C7B . 1.515(5) ?
C6B H6B1 . 0.99 ?
C6B H6B2 . 0.99 ?
C7B C8B . 1.537(5) ?
C7B H7B1 . 0.99 ?
C7B H7B2 . 0.99 ?
C8B C11B . 1.531(5) ?
C8B C12B . 1.536(5) ?
C9B H9B1 . 0.98 ?
C9B H9B2 . 0.98 ?
C9B H9B3 . 0.98 ?
C10B H10D . 0.98 ?
C10B H10E . 0.98 ?
C10B H10F . 0.98 ?
C11B H11D . 0.98 ?
C11B H11E . 0.98 ?
C11B H11F . 0.98 ?
C12B H12D . 0.98 ?
C12B H12E . 0.98 ?
C12B H12F . 0.98 ?
C21B C26B . 1.394(5) ?
C21B C22B . 1.398(5) ?
C22B C23B . 1.385(5) ?
C22B H22B . 0.95 ?
C23B C24B . 1.384(6) ?
C23B H23B . 0.95 ?
C24B C25B . 1.386(6) ?
C24B H24B . 0.95 ?
C25B C26B . 1.390(5) ?
C25B H25B . 0.95 ?
C26B H26B . 0.95 ?
C31B C36B . 1.387(5) ?
C31B C32B . 1.388(5) ?
C32B C33B . 1.390(5) ?
C32B H32B . 0.95 ?
C33B C34B . 1.391(5) ?
C33B H33B . 0.95 ?
C34B C35B . 1.379(6) ?
C34B H34B . 0.95 ?
C35B C36B . 1.389(5) ?
C35B H35B . 0.95 ?
C36B H36B . 0.95 ?
C41B C46B . 1.386(5) ?
C41B C42B . 1.393(5) ?
C42B C43B . 1.387(5) ?
C42B H42B . 0.95 ?
C43B C44B . 1.382(6) ?
C43B H43B . 0.95 ?
C44B C45B . 1.373(6) ?
C44B H44B . 0.95 ?
C45B C46B . 1.392(5) ?
C45B H45B . 0.95 ?
C46B H46B . 0.95 ?

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_3
_geom_angle
_geom_angle_publ_flag
O2A S1A O3A . . 118.49(14) ?
O2A S1A N1A . . 104.25(13) ?
O3A S1A N1A . . 109.70(14) ?
O2A S1A C31A . . 109.13(15) ?
O3A S1A C31A . . 108.69(13) ?
N1A S1A C31A . . 105.85(14) ?
O5A S2A O4A . . 120.98(15) ?
O5A S2A N1A . . 105.77(13) ?
O4A S2A N1A . . 105.64(13) ?
O5A S2A C41A . . 108.06(15) ?
O4A S2A C41A . . 107.65(15) ?
N1A S2A C41A . . 108.18(14) ?
C1A N1A S2A . . 117.1(2) ?
C1A N1A S1A . . 118.8(2) ?
S2A N1A S1A . . 117.94(14) ?
O1A N2A C8A . . 108.6(2) ?
O1A N2A C4A . . 106.2(2) ?
C8A N2A C4A . . 116.7(2) ?
N2A O1A C2A . . 111.0(2) ?
N1A C1A C3A . . 112.6(2) ?
N1A C1A C2A . . 112.8(2) ?
C3A C1A C2A . . 112.0(3) ?
N1A C1A H1A . . 106.3 ?
C3A C1A H1A . . 106.3 ?
C2A C1A H1A . . 106.3 ?
O1A C2A C21A . . 112.9(2) ?
O1A C2A C1A . . 101.0(2) ?
C21A C2A C1A . . 116.3(3) ?
O1A C2A H2A . . 108.7 ?
C21A C2A H2A . . 108.7 ?
C1A C2A H2A . . 108.7 ?
C1A C3A H3A1 . . 109.5 ?
C1A C3A H3A2 . . 109.5 ?
H3A1 C3A H3A2 . . 109.5 ?
C1A C3A H3A3 . . 109.5 ?
H3A1 C3A H3A3 . . 109.5 ?
H3A2 C3A H3A3 . . 109.5 ?
N2A C4A C9A . . 107.6(2) ?
N2A C4A C5A . . 107.0(3) ?
C9A C4A C5A . . 107.4(3) ?
N2A C4A C10A . . 116.2(3) ?
C9A C4A C10A . . 107.6(3) ?
C5A C4A C10A . . 110.7(3) ?
C6A C5A C4A . . 113.5(3) ?
C6A C5A H5A1 . . 108.9 ?
C4A C5A H5A1 . . 108.9 ?
C6A C5A H5A2 . . 108.9 ?
C4A C5A H5A2 . . 108.9 ?
H5A1 C5A H5A2 . . 107.7 ?
C7A C6A C5A . . 108.4(3) ?
C7A C6A H6A1 . . 110.0 ?
C5A C6A H6A1 . . 110.0 ?
C7A C6A H6A2 . . 110.0 ?
C5A C6A H6A2 . . 110.0 ?
H6A1 C6A H6A2 . . 108.4 ?
C6A C7A C8A . . 113.6(3) ?
C6A C7A H7A1 . . 108.8 ?
C8A C7A H7A1 . . 108.8 ?
C6A C7A H7A2 . . 108.8 ?
C8A C7A H7A2 . . 108.8 ?
H7A1 C7A H7A2 . . 107.7 ?
N2A C8A C12A . . 115.8(3) ?
N2A C8A C11A . . 109.2(2) ?
C12A C8A C11A . . 107.6(3) ?
N2A C8A C7A . . 106.8(3) ?
C12A C8A C7A . . 111.0(3) ?
C11A C8A C7A . . 106.1(3) ?
C4A C9A H9A1 . . 109.5 ?
C4A C9A H9A2 . . 109.5 ?
H9A1 C9A H9A2 . . 109.5 ?
C4A C9A H9A3 . . 109.5 ?
H9A1 C9A H9A3 . . 109.5 ?
H9A2 C9A H9A3 . . 109.5 ?
C4A C10A H10A . . 109.5 ?
C4A C10A H10B . . 109.5 ?
H10A C10A H10B . . 109.5 ?
C4A C10A H10C . . 109.5 ?
H10A C10A H10C . . 109.5 ?
H10B C10A H10C . . 109.5 ?
C8A C11A H11A . . 109.5 ?
C8A C11A H11B . . 109.5 ?
H11A C11A H11B . . 109.5 ?
C8A C11A H11C . . 109.5 ?
H11A C11A H11C . . 109.5 ?
H11B C11A H11C . . 109.5 ?
C8A C12A H12A . . 109.5 ?
C8A C12A H12B . . 109.5 ?
H12A C12A H12B . . 109.5 ?
C8A C12A H12C . . 109.5 ?
H12A C12A H12C . . 109.5 ?
H12B C12A H12C . . 109.5 ?
C22A C21A C26A . . 119.3(3) ?
C22A C21A C2A . . 118.3(3) ?
C26A C21A C2A . . 122.4(3) ?
C23A C22A C21A . . 120.3(4) ?
C23A C22A H22A . . 119.8 ?
C21A C22A H22A . . 119.8 ?
C24A C23A C22A . . 120.1(3) ?
C24A C23A H23A . . 120.0 ?
C22A C23A H23A . . 120.0 ?
C25A C24A C23A . . 119.7(3) ?
C25A C24A H24A . . 120.1 ?
C23A C24A H24A . . 120.1 ?
C24A C25A C26A . . 120.4(3) ?
C24A C25A H25A . . 119.8 ?
C26A C25A H25A . . 119.8 ?
C25A C26A C21A . . 120.1(3) ?
C25A C26A H26A . . 120.0 ?
C21A C26A H26A . . 120.0 ?
C32A C31A C36A . . 121.7(3) ?
C32A C31A S1A . . 120.3(2) ?
C36A C31A S1A . . 117.8(3) ?
C33A C32A C31A . . 118.8(3) ?
C33A C32A H32A . . 120.6 ?
C31A C32A H32A . . 120.6 ?
C32A C33A C34A . . 120.2(3) ?
C32A C33A H33A . . 119.9 ?
C34A C33A H33A . . 119.9 ?
C35A C34A C33A . . 120.2(3) ?
C35A C34A H34A . . 119.9 ?
C33A C34A H34A . . 119.9 ?
C34A C35A C36A . . 120.6(3) ?
C34A C35A H35A . . 119.7 ?
C36A C35A H35A . . 119.7 ?
C31A C36A C35A . . 118.6(3) ?
C31A C36A H36A . . 120.7 ?
C35A C36A H36A . . 120.7 ?
C42A C41A C46A . . 121.6(3) ?
C42A C41A S2A . . 118.5(3) ?
C46A C41A S2A . . 120.0(3) ?
C43A C42A C41A . . 119.0(3) ?
C43A C42A H42A . . 120.5 ?
C41A C42A H42A . . 120.5 ?
C42A C43A C44A . . 120.3(3) ?
C42A C43A H43A . . 119.9 ?
C44A C43A H43A . . 119.9 ?
C45A C44A C43A . . 119.8(3) ?
C45A C44A H44A . . 120.1 ?
C43A C44A H44A . . 120.1 ?
C46A C45A C44A . . 121.0(3) ?
C46A C45A H45A . . 119.5 ?
C44A C45A H45A . . 119.5 ?
C45A C46A C41A . . 118.2(3) ?
C45A C46A H46A . . 120.9 ?
C41A C46A H46A . . 120.9 ?
O3B S1B O2B . . 120.77(15) ?
O3B S1B N1B . . 106.00(14) ?
O2B S1B N1B . . 105.54(14) ?
O3B S1B C31B . . 110.15(15) ?
O2B S1B C31B . . 106.87(15) ?
N1B S1B C31B . . 106.64(14) ?
O5B S2B O4B . . 119.06(15) ?
O5B S2B N1B . . 110.13(15) ?
O4B S2B N1B . . 103.92(13) ?
O5B S2B C41B . . 109.23(15) ?
O4B S2B C41B . . 108.11(15) ?
N1B S2B C41B . . 105.51(15) ?
C1B N1B S1B . . 115.2(2) ?
C1B N1B S2B . . 117.3(2) ?
S1B N1B S2B . . 118.49(15) ?
O1B N2B C8B . . 107.9(2) ?
O1B N2B C4B . . 104.6(2) ?
C8B N2B C4B . . 117.2(3) ?
C2B O1B N2B . . 114.0(2) ?
N1B C1B C3B . . 112.6(3) ?
N1B C1B C2B . . 111.0(3) ?
C3B C1B C2B . . 113.9(3) ?
N1B C1B H1B . . 106.2 ?
C3B C1B H1B . . 106.2 ?
C2B C1B H1B . . 106.2 ?
O1B C2B C21B . . 113.7(3) ?
O1B C2B C1B . . 100.9(2) ?
C21B C2B C1B . . 114.7(3) ?
O1B C2B H2B . . 109.1 ?
C21B C2B H2B . . 109.1 ?
C1B C2B H2B . . 109.1 ?
C1B C3B H3B1 . . 109.5 ?
C1B C3B H3B2 . . 109.5 ?
H3B1 C3B H3B2 . . 109.5 ?
C1B C3B H3B3 . . 109.5 ?
H3B1 C3B H3B3 . . 109.5 ?
H3B2 C3B H3B3 . . 109.5 ?
N2B C4B C9B . . 107.3(3) ?
N2B C4B C5B . . 107.2(3) ?
C9B C4B C5B . . 108.6(3) ?
N2B C4B C10B . . 114.9(3) ?
C9B C4B C10B . . 108.2(3) ?
C5B C4B C10B . . 110.4(3) ?
C6B C5B C4B . . 114.1(3) ?
C6B C5B H5B1 . . 108.7 ?
C4B C5B H5B1 . . 108.7 ?
C6B C5B H5B2 . . 108.7 ?
C4B C5B H5B2 . . 108.7 ?
H5B1 C5B H5B2 . . 107.6 ?
C5B C6B C7B . . 108.9(3) ?
C5B C6B H6B1 . . 109.9 ?
C7B C6B H6B1 . . 109.9 ?
C5B C6B H6B2 . . 109.9 ?
C7B C6B H6B2 . . 109.9 ?
H6B1 C6B H6B2 . . 108.3 ?
C6B C7B C8B . . 113.7(3) ?
C6B C7B H7B1 . . 108.8 ?
C8B C7B H7B1 . . 108.8 ?
C6B C7B H7B2 . . 108.8 ?
C8B C7B H7B2 . . 108.8 ?
H7B1 C7B H7B2 . . 107.7 ?
N2B C8B C11B . . 107.7(3) ?
N2B C8B C12B . . 116.3(3) ?
C11B C8B C12B . . 107.6(3) ?
N2B C8B C7B . . 107.1(3) ?
C11B C8B C7B . . 107.5(3) ?
C12B C8B C7B . . 110.4(3) ?
C4B C9B H9B1 . . 109.5 ?
C4B C9B H9B2 . . 109.5 ?
H9B1 C9B H9B2 . . 109.5 ?
C4B C9B H9B3 . . 109.5 ?
H9B1 C9B H9B3 . . 109.5 ?
H9B2 C9B H9B3 . . 109.5 ?
C4B C10B H10D . . 109.5 ?
C4B C10B H10E . . 109.5 ?
H10D C10B H10E . . 109.5 ?
C4B C10B H10F . . 109.5 ?
H10D C10B H10F . . 109.5 ?
H10E C10B H10F . . 109.5 ?
C8B C11B H11D . . 109.5 ?
C8B C11B H11E . . 109.5 ?
H11D C11B H11E . . 109.5 ?
C8B C11B H11F . . 109.5 ?
H11D C11B H11F . . 109.5 ?
H11E C11B H11F . . 109.5 ?
C8B C12B H12D . . 109.5 ?
C8B C12B H12E . . 109.5 ?
H12D C12B H12E . . 109.5 ?
C8B C12B H12F . . 109.5 ?
H12D C12B H12F . . 109.5 ?
H12E C12B H12F . . 109.5 ?
C26B C21B C22B . . 117.7(3) ?
C26B C21B C2B . . 119.1(3) ?
C22B C21B C2B . . 123.2(3) ?
C23B C22B C21B . . 121.3(3) ?
C23B C22B H22B . . 119.3 ?
C21B C22B H22B . . 119.3 ?
C24B C23B C22B . . 120.2(4) ?
C24B C23B H23B . . 119.9 ?
C22B C23B H23B . . 119.9 ?
C23B C24B C25B . . 119.5(4) ?
C23B C24B H24B . . 120.2 ?
C25B C24B H24B . . 120.2 ?
C24B C25B C26B . . 120.2(4) ?
C24B C25B H25B . . 119.9 ?
C26B C25B H25B . . 119.9 ?
C25B C26B C21B . . 121.1(4) ?
C25B C26B H26B . . 119.5 ?
C21B C26B H26B . . 119.5 ?
C36B C31B C32B . . 121.7(3) ?
C36B C31B S1B . . 119.5(3) ?
C32B C31B S1B . . 118.8(3) ?
C31B C32B C33B . . 119.1(3) ?
C31B C32B H32B . . 120.5 ?
C33B C32B H32B . . 120.5 ?
C32B C33B C34B . . 119.7(3) ?
C32B C33B H33B . . 120.1 ?
C34B C33B H33B . . 120.1 ?
C35B C34B C33B . . 120.3(3) ?
C35B C34B H34B . . 119.9 ?
C33B C34B H34B . . 119.9 ?
C34B C35B C36B . . 120.8(3) ?
C34B C35B H35B . . 119.6 ?
C36B C35B H35B . . 119.6 ?
C31B C36B C35B . . 118.4(3) ?
C31B C36B H36B . . 120.8 ?
C35B C36B H36B . . 120.8 ?
C46B C41B C42B . . 121.8(3) ?
C46B C41B S2B . . 118.8(3) ?
C42B C41B S2B . . 119.0(2) ?
C43B C42B C41B . . 118.6(3) ?
C43B C42B H42B . . 120.7 ?
C41B C42B H42B . . 120.7 ?
C44B C43B C42B . . 120.1(4) ?
C44B C43B H43B . . 119.9 ?
C42B C43B H43B . . 119.9 ?
C45B C44B C43B . . 120.6(4) ?
C45B C44B H44B . . 119.7 ?
C43B C44B H44B . . 119.7 ?
C44B C45B C46B . . 120.7(4) ?
C44B C45B H45B . . 119.6 ?
C46B C45B H45B . . 119.6 ?
C41B C46B C45B . . 118.1(4) ?
C41B C46B H46B . . 121.0 ?
C45B C46B H46B . . 121.0 ?

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
O5A S2A N1A C1A . . . . 178.5(2) ?
O4A S2A N1A C1A . . . . 49.1(3) ?
C41A S2A N1A C1A . . . . -65.9(2) ?
O5A S2A N1A S1A . . . . -29.4(2) ?
O4A S2A N1A S1A . . . . -158.80(17) ?
C41A S2A N1A S1A . . . . 86.16(19) ?
O2A S1A N1A C1A . . . . -27.9(2) ?
O3A S1A N1A C1A . . . . 100.0(2) ?
C31A S1A N1A C1A . . . . -143.0(2) ?
O2A S1A N1A S2A . . . . -179.50(17) ?
O3A S1A N1A S2A . . . . -51.6(2) ?
C31A S1A N1A S2A . . . . 65.4(2) ?
C8A N2A O1A C2A . . . . -101.9(3) ?
C4A N2A O1A C2A . . . . 131.8(3) ?
S2A N1A C1A C3A . . . . 95.0(3) ?
S1A N1A C1A C3A . . . . -56.9(3) ?
S2A N1A C1A C2A . . . . -137.0(2) ?
S1A N1A C1A C2A . . . . 71.1(3) ?
N2A O1A C2A C21A . . . . -70.4(3) ?
N2A O1A C2A C1A . . . . 164.7(2) ?
N1A C1A C2A O1A . . . . 162.6(3) ?
C3A C1A C2A O1A . . . . -69.1(3) ?
N1A C1A C2A C21A . . . . 40.0(4) ?
C3A C1A C2A C21A . . . . 168.3(3) ?
O1A N2A C4A C9A . . . . -66.6(3) ?
C8A N2A C4A C9A . . . . 172.3(3) ?
O1A N2A C4A C5A . . . . 178.2(2) ?
C8A N2A C4A C5A . . . . 57.1(4) ?
O1A N2A C4A C10A . . . . 54.0(3) ?
C8A N2A C4A C10A . . . . -67.1(4) ?
N2A C4A C5A C6A . . . . -55.4(4) ?
C9A C4A C5A C6A . . . . -170.7(3) ?
C10A C4A C5A C6A . . . . 72.1(4) ?
C4A C5A C6A C7A . . . . 56.4(4) ?
C5A C6A C7A C8A . . . . -56.2(4) ?
O1A N2A C8A C12A . . . . -52.5(3) ?
C4A N2A C8A C12A . . . . 67.4(3) ?
O1A N2A C8A C11A . . . . 69.0(3) ?
C4A N2A C8A C11A . . . . -171.1(3) ?
O1A N2A C8A C7A . . . . -176.7(2) ?
C4A N2A C8A C7A . . . . -56.8(4) ?
C6A C7A C8A N2A . . . . 55.0(4) ?
C6A C7A C8A C12A . . . . -72.0(4) ?
C6A C7A C8A C11A . . . . 171.4(3) ?
O1A C2A C21A C22A . . . . 107.0(3) ?
C1A C2A C21A C22A . . . . -136.8(3) ?
O1A C2A C21A C26A . . . . -72.0(4) ?
C1A C2A C21A C26A . . . . 44.1(4) ?
C26A C21A C22A C23A . . . . 0.0(4) ?
C2A C21A C22A C23A . . . . -179.0(3) ?
C21A C22A C23A C24A . . . . 1.0(5) ?
C22A C23A C24A C25A . . . . -0.7(5) ?
C23A C24A C25A C26A . . . . -0.6(5) ?
C24A C25A C26A C21A . . . . 1.7(5) ?
C22A C21A C26A C25A . . . . -1.4(4) ?
C2A C21A C26A C25A . . . . 177.7(3) ?
O2A S1A C31A C32A . . . . -50.5(3) ?
O3A S1A C31A C32A . . . . 178.9(3) ?
N1A S1A C31A C32A . . . . 61.2(3) ?
O2A S1A C31A C36A . . . . 125.0(3) ?
O3A S1A C31A C36A . . . . -5.6(3) ?
N1A S1A C31A C36A . . . . -123.3(3) ?
C36A C31A C32A C33A . . . . -0.6(6) ?
S1A C31A C32A C33A . . . . 174.7(3) ?
C31A C32A C33A C34A . . . . -1.4(6) ?
C32A C33A C34A C35A . . . . 1.8(6) ?
C33A C34A C35A C36A . . . . -0.3(6) ?
C32A C31A C36A C35A . . . . 2.1(6) ?
S1A C31A C36A C35A . . . . -173.4(3) ?
C34A C35A C36A C31A . . . . -1.6(6) ?
O5A S2A C41A C42A . . . . -159.3(3) ?
O4A S2A C41A C42A . . . . -27.1(3) ?
N1A S2A C41A C42A . . . . 86.6(3) ?
O5A S2A C41A C46A . . . . 19.2(3) ?
O4A S2A C41A C46A . . . . 151.4(3) ?
N1A S2A C41A C46A . . . . -94.9(3) ?
C46A C41A C42A C43A . . . . 2.0(5) ?
S2A C41A C42A C43A . . . . -179.5(3) ?
C41A C42A C43A C44A . . . . -1.6(6) ?
C42A C43A C44A C45A . . . . -0.2(6) ?
C43A C44A C45A C46A . . . . 1.8(5) ?
C44A C45A C46A C41A . . . . -1.4(5) ?
C42A C41A C46A C45A . . . . -0.5(5) ?
S2A C41A C46A C45A . . . . -179.0(3) ?
O3B S1B N1B C1B . . . . 169.2(2) ?
O2B S1B N1B C1B . . . . -61.6(3) ?
C31B S1B N1B C1B . . . . 51.9(3) ?
O3B S1B N1B S2B . . . . 23.1(2) ?
O2B S1B N1B S2B . . . . 152.26(17) ?
C31B S1B N1B S2B . . . . -94.3(2) ?
O5B S2B N1B C1B . . . . -96.4(2) ?
O4B S2B N1B C1B . . . . 32.2(3) ?
C41B S2B N1B C1B . . . . 145.9(2) ?
O5B S2B N1B S1B . . . . 49.1(2) ?
O4B S2B N1B S1B . . . . 177.69(17) ?
C41B S2B N1B S1B . . . . -68.7(2) ?
C8B N2B O1B C2B . . . . 100.1(3) ?
C4B N2B O1B C2B . . . . -134.5(3) ?
S1B N1B C1B C3B . . . . -100.2(3) ?
S2B N1B C1B C3B . . . . 46.4(4) ?
S1B N1B C1B C2B . . . . 130.8(3) ?
S2B N1B C1B C2B . . . . -82.6(3) ?
N2B O1B C2B C21B . . . . 66.7(3) ?
N2B O1B C2B C1B . . . . -170.0(2) ?
N1B C1B C2B O1B . . . . 174.0(2) ?
C3B C1B C2B O1B . . . . 45.7(3) ?
N1B C1B C2B C21B . . . . -63.4(4) ?
C3B C1B C2B C21B . . . . 168.3(3) ?
O1B N2B C4B C9B . . . . 69.4(3) ?
C8B N2B C4B C9B . . . . -171.2(3) ?
O1B N2B C4B C5B . . . . -174.1(3) ?
C8B N2B C4B C5B . . . . -54.7(4) ?
O1B N2B C4B C10B . . . . -51.0(4) ?
C8B N2B C4B C10B . . . . 68.4(4) ?
N2B C4B C5B C6B . . . . 53.6(4) ?
C9B C4B C5B C6B . . . . 169.3(3) ?
C10B C4B C5B C6B . . . . -72.2(4) ?
C4B C5B C6B C7B . . . . -56.0(4) ?
C5B C6B C7B C8B . . . . 56.5(5) ?
O1B N2B C8B C11B . . . . -71.7(3) ?
C4B N2B C8B C11B . . . . 170.6(3) ?
O1B N2B C8B C12B . . . . 49.0(3) ?
C4B N2B C8B C12B . . . . -68.6(4) ?
O1B N2B C8B C7B . . . . 173.0(3) ?
C4B N2B C8B C7B . . . . 55.3(4) ?
C6B C7B C8B N2B . . . . -54.8(4) ?
C6B C7B C8B C11B . . . . -170.3(3) ?
C6B C7B C8B C12B . . . . 72.7(4) ?
O1B C2B C21B C26B . . . . -105.4(3) ?
C1B C2B C21B C26B . . . . 139.2(3) ?
O1B C2B C21B C22B . . . . 72.7(4) ?
C1B C2B C21B C22B . . . . -42.6(4) ?
C26B C21B C22B C23B . . . . 1.8(5) ?
C2B C21B C22B C23B . . . . -176.4(3) ?
C21B C22B C23B C24B . . . . -0.5(5) ?
C22B C23B C24B C25B . . . . -1.0(5) ?
C23B C24B C25B C26B . . . . 1.3(5) ?
C24B C25B C26B C21B . . . . 0.0(5) ?
C22B C21B C26B C25B . . . . -1.5(5) ?
C2B C21B C26B C25B . . . . 176.7(3) ?
O3B S1B C31B C36B . . . . -29.6(3) ?
O2B S1B C31B C36B . . . . -162.5(3) ?
N1B S1B C31B C36B . . . . 85.0(3) ?
O3B S1B C31B C32B . . . . 150.7(3) ?
O2B S1B C31B C32B . . . . 17.8(3) ?
N1B S1B C31B C32B . . . . -94.7(3) ?
C36B C31B C32B C33B . . . . -1.5(5) ?
S1B C31B C32B C33B . . . . 178.2(3) ?
C31B C32B C33B C34B . . . . 0.0(5) ?
C32B C33B C34B C35B . . . . 2.1(5) ?
C33B C34B C35B C36B . . . . -2.8(5) ?
C32B C31B C36B C35B . . . . 0.8(5) ?
S1B C31B C36B C35B . . . . -178.9(3) ?
C34B C35B C36B C31B . . . . 1.3(5) ?
O5B S2B C41B C46B . . . . 2.1(3) ?
O4B S2B C41B C46B . . . . -128.9(3) ?
N1B S2B C41B C46B . . . . 120.4(3) ?
O5B S2B C41B C42B . . . . 176.0(3) ?
O4B S2B C41B C42B . . . . 45.1(3) ?
N1B S2B C41B C42B . . . . -65.6(3) ?
C46B C41B C42B C43B . . . . -0.9(5) ?
S2B C41B C42B C43B . . . . -174.7(3) ?
C41B C42B C43B C44B . . . . 0.5(6) ?
C42B C43B C44B C45B . . . . -0.3(6) ?
C43B C44B C45B C46B . . . . 0.4(6) ?
C42B C41B C46B C45B . . . . 0.9(5) ?
S2B C41B C46B C45B . . . . 174.8(3) ?
C44B C45B C46B C41B . . . . -0.7(6) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_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
C1A H1A O4A . 1.00 2.47 2.983(4) 111.6 ?
C2A H2A O2A . 1.00 2.35 2.879(4) 111.7 ?
C3A H3A3 O2A . 0.98 2.59 3.161(4) 117.4 ?
C2B H2B O4B . 1.00 2.34 3.011(4) 123.2 ?
C3B H3B1 O4B . 0.98 2.42 3.000(4) 117.5 ?



#=============================================================================
#  end of cif data for "stu7866" (compound 2q) 
#=============================================================================
#=============================================================================
#  end of cif file
#=============================================================================
