# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_VHWES
_database_code_depnum_ccdc_archive 'CCDC 1569977'
_audit_update_record             
;
2017-10-20 deposited with the CCDC.
2017-12-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H61 Cl N2 O7 S'
_chemical_formula_weight         665.34





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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.4013(17)
_cell_length_b                   16.424(3)
_cell_length_c                   13.536(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.34(3)
_cell_angle_gamma                90
_cell_volume                     1809.5(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    18792
_cell_measurement_theta_min      1.99
_cell_measurement_theta_max      72.9

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_F_000             724
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.209
_shelx_estimated_absorpt_T_min   0.959
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.959
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'rigaku r-axis rapid'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18792
_diffrn_reflns_av_unetI/netI     0.0786
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.987
_diffrn_reflns_theta_max         27.969
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             8347
_reflns_number_gt                6563
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.864
_reflns_Friedel_fraction_max     0.922
_reflns_Friedel_fraction_full    0.940

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0360P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2038 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(3)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         8347
_refine_ls_number_parameters     427
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.0903
_refine_ls_wR_factor_gt          0.0832
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.63383(10) 0.77135(6) 0.38531(6) 0.0301(2) Uani 1 1 d . . . . .
O1 O 1.4333(3) 0.92630(16) 0.87485(19) 0.0409(7) Uani 1 1 d . . . . .
O2 O 1.4581(3) 0.54574(14) 0.71934(19) 0.0280(6) Uani 1 1 d . . . . .
H2 H 1.3993 0.5125 0.7415 0.042 Uiso 1 1 calc R U . . .
O3 O 1.0045(2) 0.81197(13) 0.54304(16) 0.0216(5) Uani 1 1 d . . . . .
O4 O 1.0614(3) 0.76734(15) 0.39763(16) 0.0297(5) Uani 1 1 d . . . . .
O5 O 0.5995(3) 0.90889(13) 0.17801(17) 0.0238(5) Uani 1 1 d . . . . .
N1 N 0.4858(3) 0.78436(18) 0.1360(2) 0.0245(6) Uani 1 1 d D . . . .
H1 H 0.401(3) 0.7550(17) 0.100(2) 0.029 Uiso 1 1 d D U . . .
N2 N 0.3254(3) 0.99150(18) 0.0978(2) 0.0257(7) Uani 1 1 d D . . . .
H2A H 0.387(3) 1.0087(19) 0.0553(17) 0.031 Uiso 1 1 d D U . . .
H2B H 0.372(3) 1.0092(19) 0.1629(11) 0.031 Uiso 1 1 d D U . . .
H2C H 0.222(2) 1.014(2) 0.076(2) 0.061(14) Uiso 1 1 d D . . . .
C1 C 1.4769(4) 0.8604(2) 0.8481(3) 0.0295(8) Uani 1 1 d . . . . .
C2 C 1.6384(4) 0.8215(3) 0.8996(3) 0.0388(10) Uani 1 1 d . . . . .
H2D H 1.6371 0.8025 0.9688 0.047 Uiso 1 1 calc R U . . .
H2E H 1.7298 0.8607 0.9052 0.047 Uiso 1 1 calc R U . . .
C3 C 1.6576(4) 0.7497(2) 0.8318(3) 0.0331(9) Uani 1 1 d . . . . .
H3A H 1.6333 0.6978 0.8622 0.040 Uiso 1 1 calc R U . . .
H3B H 1.7709 0.7474 0.8227 0.040 Uiso 1 1 calc R U . . .
C4 C 1.5322(4) 0.7651(2) 0.7281(2) 0.0228(7) Uani 1 1 d . . . . .
C5 C 1.3871(4) 0.80605(19) 0.7623(2) 0.0201(7) Uani 1 1 d . . . . .
H5 H 1.3343 0.7622 0.7945 0.024 Uiso 1 1 calc R U . . .
C6 C 1.2473(4) 0.84531(19) 0.6777(2) 0.0184(7) Uani 1 1 d . . . . .
C7 C 1.3300(4) 0.9086(2) 0.6208(2) 0.0225(7) Uani 1 1 d . . . . .
H7 H 1.3811 0.9506 0.6724 0.027 Uiso 1 1 calc R U . . .
C8 C 1.4709(4) 0.8699(2) 0.5831(3) 0.0264(8) Uani 1 1 d . . . . .
H8A H 1.4246 0.8283 0.5309 0.032 Uiso 1 1 calc R U . . .
H8B H 1.5234 0.9124 0.5501 0.032 Uiso 1 1 calc R U . . .
C9 C 1.6011(4) 0.8303(2) 0.6677(3) 0.0277(8) Uani 1 1 d . . . . .
H9A H 1.6564 0.8731 0.7156 0.033 Uiso 1 1 calc R U . . .
H9B H 1.6848 0.8047 0.6376 0.033 Uiso 1 1 calc R U . . .
C10 C 1.2151(4) 0.9543(2) 0.5328(3) 0.0298(8) Uani 1 1 d . . . . .
H10A H 1.1818 0.9179 0.4739 0.045 Uiso 1 1 calc R U . . .
H10B H 1.2725 1.0016 0.5142 0.045 Uiso 1 1 calc R U . . .
H10C H 1.1176 0.9725 0.5540 0.045 Uiso 1 1 calc R U . . .
C11 C 1.1223(4) 0.8865(2) 0.7281(3) 0.0262(8) Uani 1 1 d . . . . .
H11A H 1.1710 0.9359 0.7637 0.039 Uiso 1 1 calc R U . . .
H11B H 1.0932 0.8489 0.7770 0.039 Uiso 1 1 calc R U . . .
H11C H 1.0233 0.9009 0.6756 0.039 Uiso 1 1 calc R U . . .
C12 C 1.4919(4) 0.68438(19) 0.6668(2) 0.0220(7) Uani 1 1 d . . . . .
H12 H 1.4267 0.6995 0.5969 0.026 Uiso 1 1 calc R U . . .
C13 C 1.6507(4) 0.6434(2) 0.6541(3) 0.0341(9) Uani 1 1 d . . . . .
H13A H 1.7125 0.6819 0.6226 0.051 Uiso 1 1 calc R U . . .
H13B H 1.6227 0.5952 0.6106 0.051 Uiso 1 1 calc R U . . .
H13C H 1.7180 0.6271 0.7211 0.051 Uiso 1 1 calc R U . . .
C14 C 1.3840(4) 0.62571(19) 0.7118(2) 0.0209(7) Uani 1 1 d . . . . .
H14 H 1.3870 0.6446 0.7825 0.025 Uiso 1 1 calc R U . . .
C15 C 1.2004(4) 0.6209(2) 0.6513(2) 0.0200(7) Uani 1 1 d . . . . .
C16 C 1.1122(4) 0.5576(2) 0.7030(3) 0.0279(8) Uani 1 1 d . . . . .
H16A H 0.9953 0.5560 0.6678 0.042 Uiso 1 1 calc R U . . .
H16B H 1.1243 0.5726 0.7745 0.042 Uiso 1 1 calc R U . . .
H16C H 1.1609 0.5037 0.6995 0.042 Uiso 1 1 calc R U . . .
C17 C 1.1758(4) 0.5966(2) 0.5405(3) 0.0259(8) Uani 1 1 d . . . . .
H17 H 1.0772 0.6162 0.4962 0.031 Uiso 1 1 calc R U . . .
C18 C 1.2681(5) 0.5533(2) 0.4961(3) 0.0359(9) Uani 1 1 d . . . . .
H18A H 1.3689 0.5315 0.5350 0.043 Uiso 1 1 calc R U . . .
H18B H 1.2345 0.5436 0.4247 0.043 Uiso 1 1 calc R U . . .
C19 C 1.1093(3) 0.7014(2) 0.6579(2) 0.0202(7) Uani 1 1 d . . . . .
H19A H 0.9906 0.6918 0.6290 0.024 Uiso 1 1 calc R U . . .
H19B H 1.1240 0.7148 0.7310 0.024 Uiso 1 1 calc R U . . .
C20 C 1.1590(3) 0.7767(2) 0.6050(2) 0.0181(6) Uani 1 1 d . . . . .
H20 H 1.2298 0.7594 0.5592 0.022 Uiso 1 1 calc R U . . .
C21 C 0.9711(4) 0.8007(2) 0.4419(2) 0.0247(8) Uani 1 1 d . . . . .
C22 C 0.8080(4) 0.8371(2) 0.3898(3) 0.0309(9) Uani 1 1 d . . . . .
H22A H 0.8098 0.8517 0.3191 0.037 Uiso 1 1 calc R U . . .
H22B H 0.7928 0.8880 0.4255 0.037 Uiso 1 1 calc R U . . .
C23 C 0.6300(4) 0.6964(2) 0.2835(2) 0.0273(8) Uani 1 1 d . . . . .
C24 C 0.7741(5) 0.6376(2) 0.3119(3) 0.0353(9) Uani 1 1 d . . . . .
H24A H 0.7852 0.6179 0.3817 0.053 Uiso 1 1 calc R U . . .
H24B H 0.8752 0.6656 0.3078 0.053 Uiso 1 1 calc R U . . .
H24C H 0.7546 0.5913 0.2647 0.053 Uiso 1 1 calc R U . . .
C25 C 0.4703(5) 0.6503(2) 0.2776(3) 0.0434(11) Uani 1 1 d . . . . .
H25A H 0.4555 0.6088 0.2241 0.065 Uiso 1 1 calc R U . . .
H25B H 0.3778 0.6885 0.2615 0.065 Uiso 1 1 calc R U . . .
H25C H 0.4750 0.6241 0.3432 0.065 Uiso 1 1 calc R U . . .
C26 C 0.6307(4) 0.7361(2) 0.1806(2) 0.0254(8) Uani 1 1 d . . . . .
H26A H 0.7288 0.7715 0.1901 0.030 Uiso 1 1 calc R U . . .
H26B H 0.6411 0.6927 0.1318 0.030 Uiso 1 1 calc R U . . .
C27 C 0.4805(4) 0.8656(2) 0.1403(2) 0.0218(7) Uani 1 1 d . . . . .
C28 C 0.3090(4) 0.9011(2) 0.0952(2) 0.0234(7) Uani 1 1 d . . . . .
H28 H 0.2710 0.8832 0.0225 0.028 Uiso 1 1 calc R U . . .
C29 C 0.1833(4) 0.8727(2) 0.1529(3) 0.0290(8) Uani 1 1 d . . . . .
H29 H 0.1901 0.8120 0.1566 0.035 Uiso 1 1 calc R U . . .
C30 C 0.2249(4) 0.9040(3) 0.2622(3) 0.0356(9) Uani 1 1 d . . . . .
H30A H 0.2157 0.9635 0.2619 0.053 Uiso 1 1 calc R U . . .
H30B H 0.3375 0.8881 0.2965 0.053 Uiso 1 1 calc R U . . .
H30C H 0.1484 0.8805 0.2985 0.053 Uiso 1 1 calc R U . . .
C31 C 0.0087(4) 0.8941(3) 0.0953(3) 0.0500(12) Uani 1 1 d . . . . .
H31A H -0.0684 0.8751 0.1341 0.075 Uiso 1 1 calc R U . . .
H31B H -0.0167 0.8676 0.0284 0.075 Uiso 1 1 calc R U . . .
H31C H -0.0012 0.9532 0.0864 0.075 Uiso 1 1 calc R U . . .
O6 O -0.0675(3) 0.59254(18) -0.0124(2) 0.0462(7) Uani 1 1 d . . . . .
H6 H 0.0069 0.6185 -0.0302 0.069 Uiso 1 1 calc R U . . .
C32 C -0.0421(5) 0.5970(3) 0.0951(3) 0.0538(12) Uani 1 1 d . . . . .
H32A H -0.1463 0.5840 0.1134 0.065 Uiso 1 1 calc R U . . .
H32B H -0.0108 0.6533 0.1178 0.065 Uiso 1 1 calc R U . . .
C33 C 0.0885(5) 0.5398(4) 0.1497(4) 0.0677(16) Uani 1 1 d . . . . .
H33A H 0.0558 0.4837 0.1298 0.102 Uiso 1 1 calc R U . . .
H33B H 0.1035 0.5459 0.2235 0.102 Uiso 1 1 calc R U . . .
H33C H 0.1919 0.5522 0.1317 0.102 Uiso 1 1 calc R U . . .
O7 O 0.4860(3) 0.56907(16) 0.0152(2) 0.0380(7) Uani 1 1 d D . . . .
H7A H 0.398(3) 0.5969(18) -0.009(3) 0.046 Uiso 1 1 d D U . . .
H7B H 0.470(4) 0.5263(15) 0.049(3) 0.046 Uiso 1 1 d D U . . .
Cl1 Cl 0.20957(10) 0.70239(5) -0.04310(6) 0.0311(2) Uani 1 1 d . . . . .


_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 C22 1.807(4) . ?
S1 C23 1.842(4) . ?
O1 C1 1.226(4) . ?
O2 C14 1.446(4) . ?
O2 H2 0.8400 . ?
O3 C21 1.341(4) . ?
O3 C20 1.478(3) . ?
O4 C21 1.208(4) . ?
O5 C27 1.230(4) . ?
N1 C27 1.336(4) . ?
N1 C26 1.452(4) . ?
N1 H1 0.898(13) . ?
N2 C28 1.491(4) . ?
N2 H2A 0.910(12) . ?
N2 H2B 0.919(12) . ?
N2 H2C 0.922(12) . ?
C1 C2 1.505(5) . ?
C1 C5 1.510(4) . ?
C2 C3 1.527(5) . ?
C2 H2D 0.9900 . ?
C2 H2E 0.9900 . ?
C3 C4 1.553(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C9 1.543(5) . ?
C4 C12 1.557(5) . ?
C4 C5 1.559(4) . ?
C5 C6 1.562(4) . ?
C5 H5 1.0000 . ?
C6 C11 1.543(4) . ?
C6 C7 1.555(4) . ?
C6 C20 1.558(4) . ?
C7 C10 1.531(5) . ?
C7 C8 1.538(5) . ?
C7 H7 1.0000 . ?
C8 C9 1.520(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.541(4) . ?
C12 C14 1.548(4) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.559(4) . ?
C14 H14 1.0000 . ?
C15 C17 1.517(5) . ?
C15 C16 1.542(4) . ?
C15 C19 1.542(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.303(5) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9500 . ?
C18 H18B 0.9500 . ?
C19 C20 1.538(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20 1.0000 . ?
C21 C22 1.501(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.522(5) . ?
C23 C25 1.526(5) . ?
C23 C26 1.540(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.534(4) . ?
C28 C29 1.533(5) . ?
C28 H28 1.0000 . ?
C29 C31 1.522(5) . ?
C29 C30 1.523(5) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
O6 C32 1.420(5) . ?
O6 H6 0.8400 . ?
C32 C33 1.494(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
O7 H7A 0.862(13) . ?
O7 H7B 0.862(13) . ?

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
C22 S1 C23 106.74(17) . . ?
C14 O2 H2 109.5 . . ?
C21 O3 C20 117.3(2) . . ?
C27 N1 C26 124.1(3) . . ?
C27 N1 H1 122(2) . . ?
C26 N1 H1 114(2) . . ?
C28 N2 H2A 111(2) . . ?
C28 N2 H2B 111(2) . . ?
H2A N2 H2B 109.4(18) . . ?
C28 N2 H2C 109(2) . . ?
H2A N2 H2C 108.3(18) . . ?
H2B N2 H2C 108.8(18) . . ?
O1 C1 C2 122.6(3) . . ?
O1 C1 C5 128.3(3) . . ?
C2 C1 C5 109.1(3) . . ?
C1 C2 C3 105.5(3) . . ?
C1 C2 H2D 110.6 . . ?
C3 C2 H2D 110.6 . . ?
C1 C2 H2E 110.6 . . ?
C3 C2 H2E 110.6 . . ?
H2D C2 H2E 108.8 . . ?
C2 C3 C4 105.5(3) . . ?
C2 C3 H3A 110.6 . . ?
C4 C3 H3A 110.6 . . ?
C2 C3 H3B 110.6 . . ?
C4 C3 H3B 110.6 . . ?
H3A C3 H3B 108.8 . . ?
C9 C4 C3 109.4(3) . . ?
C9 C4 C12 111.6(3) . . ?
C3 C4 C12 110.6(3) . . ?
C9 C4 C5 106.4(3) . . ?
C3 C4 C5 102.0(3) . . ?
C12 C4 C5 116.3(2) . . ?
C1 C5 C4 101.8(2) . . ?
C1 C5 C6 117.5(3) . . ?
C4 C5 C6 117.4(3) . . ?
C1 C5 H5 106.4 . . ?
C4 C5 H5 106.4 . . ?
C6 C5 H5 106.4 . . ?
C11 C6 C7 111.2(3) . . ?
C11 C6 C20 109.1(2) . . ?
C7 C6 C20 111.8(2) . . ?
C11 C6 C5 109.1(3) . . ?
C7 C6 C5 107.0(2) . . ?
C20 C6 C5 108.6(2) . . ?
C10 C7 C8 109.4(3) . . ?
C10 C7 C6 116.1(3) . . ?
C8 C7 C6 111.3(3) . . ?
C10 C7 H7 106.5 . . ?
C8 C7 H7 106.5 . . ?
C6 C7 H7 106.5 . . ?
C9 C8 C7 113.3(3) . . ?
C9 C8 H8A 108.9 . . ?
C7 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C8 C9 C4 113.7(3) . . ?
C8 C9 H9A 108.8 . . ?
C4 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
C4 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C14 112.3(3) . . ?
C13 C12 C4 110.6(3) . . ?
C14 C12 C4 113.0(3) . . ?
C13 C12 H12 106.8 . . ?
C14 C12 H12 106.8 . . ?
C4 C12 H12 106.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 C14 C12 108.0(2) . . ?
O2 C14 C15 110.1(2) . . ?
C12 C14 C15 115.1(3) . . ?
O2 C14 H14 107.8 . . ?
C12 C14 H14 107.8 . . ?
C15 C14 H14 107.8 . . ?
C17 C15 C16 108.0(3) . . ?
C17 C15 C19 109.5(3) . . ?
C16 C15 C19 104.5(2) . . ?
C17 C15 C14 114.1(3) . . ?
C16 C15 C14 108.7(3) . . ?
C19 C15 C14 111.5(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C15 130.4(3) . . ?
C18 C17 H17 114.8 . . ?
C15 C17 H17 114.8 . . ?
C17 C18 H18A 120.0 . . ?
C17 C18 H18B 120.0 . . ?
H18A C18 H18B 120.0 . . ?
C20 C19 C15 117.8(2) . . ?
C20 C19 H19A 107.9 . . ?
C15 C19 H19A 107.9 . . ?
C20 C19 H19B 107.9 . . ?
C15 C19 H19B 107.9 . . ?
H19A C19 H19B 107.2 . . ?
O3 C20 C19 106.2(2) . . ?
O3 C20 C6 106.8(2) . . ?
C19 C20 C6 115.4(2) . . ?
O3 C20 H20 109.5 . . ?
C19 C20 H20 109.5 . . ?
C6 C20 H20 109.5 . . ?
O4 C21 O3 124.8(3) . . ?
O4 C21 C22 124.1(3) . . ?
O3 C21 C22 111.2(3) . . ?
C21 C22 S1 114.5(2) . . ?
C21 C22 H22A 108.6 . . ?
S1 C22 H22A 108.6 . . ?
C21 C22 H22B 108.6 . . ?
S1 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
C24 C23 C25 109.4(3) . . ?
C24 C23 C26 108.5(3) . . ?
C25 C23 C26 111.3(3) . . ?
C24 C23 S1 111.7(2) . . ?
C25 C23 S1 102.9(3) . . ?
C26 C23 S1 113.0(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 C23 114.6(3) . . ?
N1 C26 H26A 108.6 . . ?
C23 C26 H26A 108.6 . . ?
N1 C26 H26B 108.6 . . ?
C23 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
O5 C27 N1 124.2(3) . . ?
O5 C27 C28 122.2(3) . . ?
N1 C27 C28 113.6(3) . . ?
N2 C28 C29 111.2(3) . . ?
N2 C28 C27 107.3(3) . . ?
C29 C28 C27 112.3(3) . . ?
N2 C28 H28 108.7 . . ?
C29 C28 H28 108.7 . . ?
C27 C28 H28 108.7 . . ?
C31 C29 C30 112.3(3) . . ?
C31 C29 C28 111.5(3) . . ?
C30 C29 C28 111.8(3) . . ?
C31 C29 H29 106.9 . . ?
C30 C29 H29 106.9 . . ?
C28 C29 H29 106.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 O6 H6 109.5 . . ?
O6 C32 C33 112.4(4) . . ?
O6 C32 H32A 109.1 . . ?
C33 C32 H32A 109.1 . . ?
O6 C32 H32B 109.1 . . ?
C33 C32 H32B 109.1 . . ?
H32A C32 H32B 107.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H7A O7 H7B 113(2) . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -170.0(3) . . . . ?
C5 C1 C2 C3 9.5(4) . . . . ?
C1 C2 C3 C4 16.3(4) . . . . ?
C2 C3 C4 C9 77.5(4) . . . . ?
C2 C3 C4 C12 -159.2(3) . . . . ?
C2 C3 C4 C5 -34.8(3) . . . . ?
O1 C1 C5 C4 148.5(4) . . . . ?
C2 C1 C5 C4 -31.0(3) . . . . ?
O1 C1 C5 C6 18.7(5) . . . . ?
C2 C1 C5 C6 -160.7(3) . . . . ?
C9 C4 C5 C1 -75.1(3) . . . . ?
C3 C4 C5 C1 39.5(3) . . . . ?
C12 C4 C5 C1 160.0(3) . . . . ?
C9 C4 C5 C6 54.7(3) . . . . ?
C3 C4 C5 C6 169.3(3) . . . . ?
C12 C4 C5 C6 -70.3(4) . . . . ?
C1 C5 C6 C11 -54.7(4) . . . . ?
C4 C5 C6 C11 -176.7(3) . . . . ?
C1 C5 C6 C7 65.7(3) . . . . ?
C4 C5 C6 C7 -56.3(3) . . . . ?
C1 C5 C6 C20 -173.5(3) . . . . ?
C4 C5 C6 C20 64.6(3) . . . . ?
C11 C6 C7 C10 -61.7(4) . . . . ?
C20 C6 C7 C10 60.5(4) . . . . ?
C5 C6 C7 C10 179.3(3) . . . . ?
C11 C6 C7 C8 172.3(3) . . . . ?
C20 C6 C7 C8 -65.5(3) . . . . ?
C5 C6 C7 C8 53.2(3) . . . . ?
C10 C7 C8 C9 174.2(3) . . . . ?
C6 C7 C8 C9 -56.2(4) . . . . ?
C7 C8 C9 C4 56.1(4) . . . . ?
C3 C4 C9 C8 -161.3(3) . . . . ?
C12 C4 C9 C8 76.0(4) . . . . ?
C5 C4 C9 C8 -51.8(4) . . . . ?
C9 C4 C12 C13 67.4(3) . . . . ?
C3 C4 C12 C13 -54.6(4) . . . . ?
C5 C4 C12 C13 -170.3(3) . . . . ?
C9 C4 C12 C14 -165.7(2) . . . . ?
C3 C4 C12 C14 72.3(3) . . . . ?
C5 C4 C12 C14 -43.4(4) . . . . ?
C13 C12 C14 O2 -5.8(4) . . . . ?
C4 C12 C14 O2 -131.7(3) . . . . ?
C13 C12 C14 C15 -129.2(3) . . . . ?
C4 C12 C14 C15 104.8(3) . . . . ?
O2 C14 C15 C17 -65.3(3) . . . . ?
C12 C14 C15 C17 57.0(4) . . . . ?
O2 C14 C15 C16 55.2(3) . . . . ?
C12 C14 C15 C16 177.5(3) . . . . ?
O2 C14 C15 C19 169.9(3) . . . . ?
C12 C14 C15 C19 -67.8(3) . . . . ?
C16 C15 C17 C18 -93.8(4) . . . . ?
C19 C15 C17 C18 152.9(4) . . . . ?
C14 C15 C17 C18 27.1(5) . . . . ?
C17 C15 C19 C20 -59.7(3) . . . . ?
C16 C15 C19 C20 -175.2(3) . . . . ?
C14 C15 C19 C20 67.5(3) . . . . ?
C21 O3 C20 C19 -105.3(3) . . . . ?
C21 O3 C20 C6 131.1(3) . . . . ?
C15 C19 C20 O3 130.6(3) . . . . ?
C15 C19 C20 C6 -111.4(3) . . . . ?
C11 C6 C20 O3 47.3(3) . . . . ?
C7 C6 C20 O3 -76.1(3) . . . . ?
C5 C6 C20 O3 166.1(2) . . . . ?
C11 C6 C20 C19 -70.4(3) . . . . ?
C7 C6 C20 C19 166.2(2) . . . . ?
C5 C6 C20 C19 48.4(3) . . . . ?
C20 O3 C21 O4 -3.7(4) . . . . ?
C20 O3 C21 C22 177.9(3) . . . . ?
O4 C21 C22 S1 96.3(4) . . . . ?
O3 C21 C22 S1 -85.2(3) . . . . ?
C23 S1 C22 C21 -77.5(3) . . . . ?
C22 S1 C23 C24 68.8(3) . . . . ?
C22 S1 C23 C25 -174.0(2) . . . . ?
C22 S1 C23 C26 -53.9(3) . . . . ?
C27 N1 C26 C23 100.9(4) . . . . ?
C24 C23 C26 N1 171.0(3) . . . . ?
C25 C23 C26 N1 50.6(4) . . . . ?
S1 C23 C26 N1 -64.6(3) . . . . ?
C26 N1 C27 O5 3.7(5) . . . . ?
C26 N1 C27 C28 -175.1(3) . . . . ?
O5 C27 C28 N2 5.6(4) . . . . ?
N1 C27 C28 N2 -175.5(3) . . . . ?
O5 C27 C28 C29 -116.9(3) . . . . ?
N1 C27 C28 C29 62.0(4) . . . . ?
N2 C28 C29 C31 71.3(4) . . . . ?
C27 C28 C29 C31 -168.5(3) . . . . ?
N2 C28 C29 C30 -55.5(4) . . . . ?
C27 C28 C29 C30 64.7(4) . . . . ?

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
O2 H2 O5 0.84 2.02 2.748(3) 144.6 2_746
O7 H7B O1 0.862(13) 2.002(19) 2.770(4) 148(3) 2_746
N2 H2A O7 0.910(12) 1.879(16) 2.770(4) 166(3) 2_655
N2 H2B O2 0.919(12) 1.951(16) 2.828(4) 159(2) 2_756
N2 H2C O6 0.922(12) 1.88(2) 2.746(4) 156(3) 2
O6 H6 Cl1 0.84 2.23 3.054(3) 166.7 .
O7 H7A Cl1 0.862(13) 2.314(16) 3.147(3) 162(4) .
N1 H1 Cl1 0.898(13) 2.353(17) 3.208(3) 159(3) .

_refine_diff_density_max         0.218
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_VHWMS
_database_code_depnum_ccdc_archive 'CCDC 1569978'
_audit_update_record             
;
2017-10-20 deposited with the CCDC.
2017-12-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H59 Cl N2 O7 S'
_chemical_formula_weight         651.32

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.3555(17)
_cell_length_b                   16.471(3)
_cell_length_c                   13.319(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.13(3)
_cell_angle_gamma                90
_cell_volume                     1769.5(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    18142
_cell_measurement_theta_min      1.58
_cell_measurement_theta_max      27.91

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_F_000             708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.213
_shelx_estimated_absorpt_T_min   0.959
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.959
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'ragiku r-axis rapid'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18142
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.584
_diffrn_reflns_theta_max         27.908
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7650
_reflns_number_gt                5727
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.934
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    1.000

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0497P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.033(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
'Flack H D (1983), Acta Cryst. A39, 876-881' 
;
_refine_ls_abs_structure_Flack   0.00(5)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         7650
_refine_ls_number_parameters     413
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1005
_refine_ls_wR_factor_gt          0.0926
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_restrained_S_all      0.968
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

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 0.62434(11) 0.69489(7) 0.37725(6) 0.0407(3) Uani 1 1 d . . . . .
Cl1 Cl 0.16662(11) 0.75703(6) 0.95196(6) 0.0389(2) Uani 1 1 d . . . . .
O1 O 0.5929(3) 0.55451(13) 0.16699(16) 0.0276(5) Uani 1 1 d . . . . .
O2 O 1.0547(3) 0.69848(15) 0.38923(16) 0.0341(6) Uani 1 1 d . . . . .
O3 O 0.9999(3) 0.65303(12) 0.53701(15) 0.0235(5) Uani 1 1 d . . . . .
O4 O 1.4331(4) 0.54022(18) 0.8787(2) 0.0546(8) Uani 1 1 d . . . . .
O5 O 1.4596(3) 0.91769(14) 0.7232(2) 0.0354(6) Uani 1 1 d . . . . .
H5 H 1.4054 0.9495 0.7511 0.053 Uiso 1 1 calc R U . . .
N1 N 0.3263(4) 0.46628(19) 0.0819(3) 0.0331(7) Uani 1 1 d D . . . .
H1A H 0.374(4) 0.448(2) 0.1463(15) 0.040 Uiso 1 1 d D U . . .
H1B H 0.400(4) 0.453(2) 0.046(2) 0.040 Uiso 1 1 d D U . . .
H1C H 0.234(3) 0.439(2) 0.045(2) 0.040 Uiso 1 1 d D U . . .
N2 N 0.4665(4) 0.67647(18) 0.1238(2) 0.0314(7) Uani 1 1 d D . . . .
H2 H 0.370(3) 0.697(2) 0.083(2) 0.038 Uiso 1 1 d D U . . .
C1 C 0.0008(5) 0.5441(4) 0.0882(4) 0.0735(16) Uani 1 1 d . . . . .
H1D H 0.0037 0.4848 0.0947 0.110 Uiso 1 1 calc R U . . .
H1E H -0.0297 0.5591 0.0145 0.110 Uiso 1 1 calc R U . . .
H1F H -0.0812 0.5662 0.1217 0.110 Uiso 1 1 calc R U . . .
C2 C 0.1717(4) 0.5788(3) 0.1409(3) 0.0396(9) Uani 1 1 d . . . . .
H2A H 0.1612 0.6393 0.1379 0.047 Uiso 1 1 calc R U . . .
C3 C 0.2247(5) 0.5551(3) 0.2556(3) 0.0411(9) Uani 1 1 d . . . . .
H3A H 0.1414 0.5740 0.2902 0.062 Uiso 1 1 calc R U . . .
H3B H 0.3319 0.5802 0.2886 0.062 Uiso 1 1 calc R U . . .
H3C H 0.2349 0.4959 0.2617 0.062 Uiso 1 1 calc R U . . .
C4 C 0.2997(4) 0.5557(2) 0.0824(2) 0.0274(7) Uani 1 1 d . . . . .
H4 H 0.2580 0.5744 0.0087 0.033 Uiso 1 1 calc R U . . .
C5 C 0.4688(4) 0.5953(2) 0.1287(2) 0.0256(7) Uani 1 1 d . . . . .
C6 C 0.6106(5) 0.7268(2) 0.1664(3) 0.0336(8) Uani 1 1 d . . . . .
H6A H 0.6159 0.7697 0.1153 0.040 Uiso 1 1 calc R U . . .
H6B H 0.7114 0.6930 0.1762 0.040 Uiso 1 1 calc R U . . .
C7 C 0.6121(5) 0.7675(2) 0.2708(3) 0.0383(9) Uani 1 1 d . . . . .
C8 C 0.4500(6) 0.8124(3) 0.2646(4) 0.0631(14) Uani 1 1 d . . . . .
H8A H 0.4341 0.8546 0.2110 0.095 Uiso 1 1 calc R U . . .
H8B H 0.4546 0.8375 0.3320 0.095 Uiso 1 1 calc R U . . .
H8C H 0.3574 0.7740 0.2468 0.095 Uiso 1 1 calc R U . . .
C9 C 0.7554(6) 0.8277(2) 0.2958(3) 0.0572(13) Uani 1 1 d . . . . .
H9A H 0.7345 0.8708 0.2434 0.086 Uiso 1 1 calc R U . . .
H9B H 0.8586 0.7995 0.2955 0.086 Uiso 1 1 calc R U . . .
H9C H 0.7652 0.8514 0.3646 0.086 Uiso 1 1 calc R U . . .
C10 C 0.7982(4) 0.6292(2) 0.3798(3) 0.0341(8) Uani 1 1 d . . . . .
H10A H 0.7834 0.5780 0.4153 0.041 Uiso 1 1 calc R U . . .
H10B H 0.7976 0.6155 0.3073 0.041 Uiso 1 1 calc R U . . .
C11 C 0.9646(4) 0.66472(19) 0.4334(2) 0.0277(8) Uani 1 1 d . . . . .
C12 C 1.1548(3) 0.68826(19) 0.6012(2) 0.0203(6) Uani 1 1 d . . . . .
H12 H 1.2261 0.7053 0.5552 0.024 Uiso 1 1 calc R U . . .
C13 C 1.2444(4) 0.62017(19) 0.6756(2) 0.0233(7) Uani 1 1 d . . . . .
C14 C 1.3875(4) 0.6592(2) 0.7622(2) 0.0246(7) Uani 1 1 d . . . . .
H14 H 1.3354 0.7030 0.7950 0.030 Uiso 1 1 calc R U . . .
C15 C 1.4801(5) 0.6042(3) 0.8505(3) 0.0390(9) Uani 1 1 d . . . . .
C16 C 1.6455(5) 0.6419(3) 0.8996(3) 0.0509(11) Uani 1 1 d . . . . .
H16A H 1.7359 0.6026 0.9014 0.061 Uiso 1 1 calc R U . . .
H16B H 1.6515 0.6593 0.9716 0.061 Uiso 1 1 calc R U . . .
C17 C 1.6608(4) 0.7143(2) 0.8330(3) 0.0397(10) Uani 1 1 d . . . . .
H17A H 1.7743 0.7180 0.8236 0.048 Uiso 1 1 calc R U . . .
H17B H 1.6356 0.7652 0.8654 0.048 Uiso 1 1 calc R U . . .
C18 C 1.5325(4) 0.6998(2) 0.7270(2) 0.0257(7) Uani 1 1 d . . . . .
C19 C 1.4908(4) 0.78041(19) 0.6654(3) 0.0268(7) Uani 1 1 d . . . . .
H19 H 1.4235 0.7657 0.5940 0.032 Uiso 1 1 calc R U . . .
C20 C 1.3827(4) 0.8384(2) 0.7119(3) 0.0260(7) Uani 1 1 d . . . . .
H20 H 1.3850 0.8182 0.7830 0.031 Uiso 1 1 calc R U . . .
C21 C 1.1984(4) 0.84412(19) 0.6487(2) 0.0229(7) Uani 1 1 d . . . . .
C22 C 1.1052(4) 0.76356(18) 0.6540(2) 0.0217(7) Uani 1 1 d . . . . .
H22A H 1.1191 0.7503 0.7283 0.026 Uiso 1 1 calc R U . . .
H22B H 0.9856 0.7734 0.6231 0.026 Uiso 1 1 calc R U . . .
C23 C 1.2093(5) 0.5093(2) 0.5306(3) 0.0320(8) Uani 1 1 d . . . . .
H23A H 1.1687 0.5451 0.4706 0.048 Uiso 1 1 calc R U . . .
H23B H 1.1152 0.4892 0.5547 0.048 Uiso 1 1 calc R U . . .
H23C H 1.2683 0.4632 0.5103 0.048 Uiso 1 1 calc R U . . .
C24 C 1.3277(4) 0.5566(2) 0.6187(2) 0.0269(7) Uani 1 1 d . . . . .
H24 H 1.3819 0.5156 0.6722 0.032 Uiso 1 1 calc R U . . .
C25 C 1.4660(4) 0.5950(2) 0.5787(3) 0.0301(8) Uani 1 1 d . . . . .
H25A H 1.4173 0.6363 0.5255 0.036 Uiso 1 1 calc R U . . .
H25B H 1.5177 0.5525 0.5448 0.036 Uiso 1 1 calc R U . . .
C26 C 1.6001(4) 0.6350(2) 0.6653(3) 0.0315(8) Uani 1 1 d . . . . .
H26A H 1.6831 0.6606 0.6342 0.038 Uiso 1 1 calc R U . . .
H26B H 1.6575 0.5924 0.7140 0.038 Uiso 1 1 calc R U . . .
C27 C 1.6503(4) 0.8215(2) 0.6524(3) 0.0386(9) Uani 1 1 d . . . . .
H27A H 1.6209 0.8696 0.6081 0.058 Uiso 1 1 calc R U . . .
H27B H 1.7117 0.7832 0.6201 0.058 Uiso 1 1 calc R U . . .
H27C H 1.7197 0.8377 0.7208 0.058 Uiso 1 1 calc R U . . .
C28 C 1.1094(4) 0.9074(2) 0.7006(3) 0.0302(8) Uani 1 1 d . . . . .
H28A H 1.1588 0.9610 0.6978 0.045 Uiso 1 1 calc R U . . .
H28B H 1.1214 0.8922 0.7734 0.045 Uiso 1 1 calc R U . . .
H28C H 0.9914 0.9091 0.6637 0.045 Uiso 1 1 calc R U . . .
C29 C 1.1743(5) 0.8681(2) 0.5355(3) 0.0310(8) Uani 1 1 d . . . . .
H29 H 1.0778 0.8464 0.4888 0.037 Uiso 1 1 calc R U . . .
C30 C 1.2660(5) 0.9140(2) 0.4924(3) 0.0436(10) Uani 1 1 d . . . . .
H30A H 1.3646 0.9379 0.5340 0.052 Uiso 1 1 calc R U . . .
H30B H 1.2338 0.9234 0.4195 0.052 Uiso 1 1 calc R U . . .
C31 C 1.1190(4) 0.5796(2) 0.7271(3) 0.0302(8) Uani 1 1 d . . . . .
H31A H 1.0904 0.6176 0.7764 0.045 Uiso 1 1 calc R U . . .
H31B H 1.1687 0.5306 0.7642 0.045 Uiso 1 1 calc R U . . .
H31C H 1.0186 0.5649 0.6735 0.045 Uiso 1 1 calc R U . . .
O6 O 1.0773(4) 0.3644(2) 0.9722(3) 0.0702(10) Uani 1 1 d . . . . .
H6 H 1.0217 0.3372 1.0045 0.105 Uiso 1 1 calc R U . . .
C32 C 0.9735(8) 0.3901(5) 0.8759(4) 0.114(3) Uani 1 1 d . U . . .
H32A H 0.8718 0.4137 0.8870 0.172 Uiso 1 1 calc R U . . .
H32B H 0.9453 0.3435 0.8289 0.172 Uiso 1 1 calc R U . . .
H32C H 1.0314 0.4310 0.8450 0.172 Uiso 1 1 calc R U . . .
O7 O 0.5645(4) 0.39553(17) 0.9971(2) 0.0604(9) Uani 1 1 d D . . . .
H7A H 0.6457 0.3632 1.0325 0.072 Uiso 1 1 d DR U . . .
H7B H 0.6107 0.4367 0.9713 0.072 Uiso 1 1 d DR U . . .


_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 C10 1.805(4) . ?
S1 C7 1.836(4) . ?
O1 C5 1.229(4) . ?
O2 C11 1.205(4) . ?
O3 C11 1.348(4) . ?
O3 C12 1.472(3) . ?
O4 C15 1.217(5) . ?
O5 C20 1.446(4) . ?
O5 H5 0.8400 . ?
N1 C4 1.490(5) . ?
N1 H1A 0.897(13) . ?
N1 H1B 0.899(13) . ?
N1 H1C 0.912(13) . ?
N2 C5 1.338(4) . ?
N2 C6 1.450(4) . ?
N2 H2 0.910(13) . ?
C1 C2 1.527(6) . ?
C1 H1D 0.9800 . ?
C1 H1E 0.9800 . ?
C1 H1F 0.9800 . ?
C2 C3 1.527(5) . ?
C2 C4 1.527(5) . ?
C2 H2A 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.532(5) . ?
C4 H4 1.0000 . ?
C6 C7 1.541(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C9 1.523(6) . ?
C7 C8 1.527(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.506(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C12 C22 1.535(4) . ?
C12 C13 1.553(4) . ?
C12 H12 1.0000 . ?
C13 C31 1.547(4) . ?
C13 C24 1.559(5) . ?
C13 C14 1.567(4) . ?
C14 C15 1.526(5) . ?
C14 C18 1.559(4) . ?
C14 H14 1.0000 . ?
C15 C16 1.501(6) . ?
C16 C17 1.512(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.552(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C26 1.541(4) . ?
C18 C19 1.552(5) . ?
C19 C27 1.544(4) . ?
C19 C20 1.550(4) . ?
C19 H19 1.0000 . ?
C20 C21 1.553(4) . ?
C20 H20 1.0000 . ?
C21 C29 1.520(5) . ?
C21 C28 1.545(4) . ?
C21 C22 1.550(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.535(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.530(5) . ?
C24 H24 1.0000 . ?
C25 C26 1.532(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.311(5) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9500 . ?
C30 H30B 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
O6 C32 1.413(7) . ?
O6 H6 0.8400 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O7 H7A 0.8944 . ?
O7 H7B 0.8924 . ?

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
C10 S1 C7 106.68(17) . . ?
C11 O3 C12 117.6(2) . . ?
C20 O5 H5 109.5 . . ?
C4 N1 H1A 111(2) . . ?
C4 N1 H1B 111(3) . . ?
H1A N1 H1B 104(3) . . ?
C4 N1 H1C 113(2) . . ?
H1A N1 H1C 117(4) . . ?
H1B N1 H1C 101(3) . . ?
C5 N2 C6 123.5(3) . . ?
C5 N2 H2 113(2) . . ?
C6 N2 H2 123(2) . . ?
C2 C1 H1D 109.5 . . ?
C2 C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
C2 C1 H1F 109.5 . . ?
H1D C1 H1F 109.5 . . ?
H1E C1 H1F 109.5 . . ?
C3 C2 C4 112.8(3) . . ?
C3 C2 C1 110.9(3) . . ?
C4 C2 C1 111.6(3) . . ?
C3 C2 H2A 107.0 . . ?
C4 C2 H2A 107.0 . . ?
C1 C2 H2A 107.0 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C2 111.9(3) . . ?
N1 C4 C5 107.5(3) . . ?
C2 C4 C5 112.6(3) . . ?
N1 C4 H4 108.2 . . ?
C2 C4 H4 108.2 . . ?
C5 C4 H4 108.2 . . ?
O1 C5 N2 124.5(3) . . ?
O1 C5 C4 121.5(3) . . ?
N2 C5 C4 113.9(3) . . ?
N2 C6 C7 114.3(3) . . ?
N2 C6 H6A 108.7 . . ?
C7 C6 H6A 108.7 . . ?
N2 C6 H6B 108.7 . . ?
C7 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C9 C7 C8 109.4(3) . . ?
C9 C7 C6 107.5(3) . . ?
C8 C7 C6 111.3(3) . . ?
C9 C7 S1 111.9(2) . . ?
C8 C7 S1 103.1(3) . . ?
C6 C7 S1 113.6(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 S1 114.5(2) . . ?
C11 C10 H10A 108.6 . . ?
S1 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
S1 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
O2 C11 O3 124.6(3) . . ?
O2 C11 C10 124.4(3) . . ?
O3 C11 C10 111.0(3) . . ?
O3 C12 C22 106.5(2) . . ?
O3 C12 C13 106.9(2) . . ?
C22 C12 C13 115.7(2) . . ?
O3 C12 H12 109.2 . . ?
C22 C12 H12 109.2 . . ?
C13 C12 H12 109.2 . . ?
C31 C13 C12 109.0(2) . . ?
C31 C13 C24 111.4(3) . . ?
C12 C13 C24 112.2(2) . . ?
C31 C13 C14 109.0(2) . . ?
C12 C13 C14 108.7(3) . . ?
C24 C13 C14 106.4(3) . . ?
C15 C14 C18 102.1(3) . . ?
C15 C14 C13 117.3(3) . . ?
C18 C14 C13 117.2(2) . . ?
C15 C14 H14 106.4 . . ?
C18 C14 H14 106.4 . . ?
C13 C14 H14 106.4 . . ?
O4 C15 C16 123.9(3) . . ?
O4 C15 C14 127.8(4) . . ?
C16 C15 C14 108.3(4) . . ?
C15 C16 C17 106.2(3) . . ?
C15 C16 H16A 110.5 . . ?
C17 C16 H16A 110.5 . . ?
C15 C16 H16B 110.5 . . ?
C17 C16 H16B 110.5 . . ?
H16A C16 H16B 108.7 . . ?
C16 C17 C18 105.6(3) . . ?
C16 C17 H17A 110.6 . . ?
C18 C17 H17A 110.6 . . ?
C16 C17 H17B 110.6 . . ?
C18 C17 H17B 110.6 . . ?
H17A C17 H17B 108.8 . . ?
C26 C18 C19 111.9(3) . . ?
C26 C18 C17 109.2(3) . . ?
C19 C18 C17 110.8(3) . . ?
C26 C18 C14 106.6(3) . . ?
C19 C18 C14 116.2(2) . . ?
C17 C18 C14 101.5(2) . . ?
C27 C19 C20 112.7(3) . . ?
C27 C19 C18 110.7(3) . . ?
C20 C19 C18 113.0(3) . . ?
C27 C19 H19 106.7 . . ?
C20 C19 H19 106.7 . . ?
C18 C19 H19 106.7 . . ?
O5 C20 C19 108.0(2) . . ?
O5 C20 C21 110.6(3) . . ?
C19 C20 C21 114.8(3) . . ?
O5 C20 H20 107.7 . . ?
C19 C20 H20 107.7 . . ?
C21 C20 H20 107.7 . . ?
C29 C21 C28 108.3(3) . . ?
C29 C21 C22 109.3(3) . . ?
C28 C21 C22 104.5(2) . . ?
C29 C21 C20 114.2(3) . . ?
C28 C21 C20 108.9(3) . . ?
C22 C21 C20 111.2(2) . . ?
C12 C22 C21 118.1(2) . . ?
C12 C22 H22A 107.8 . . ?
C21 C22 H22A 107.8 . . ?
C12 C22 H22B 107.8 . . ?
C21 C22 H22B 107.8 . . ?
H22A C22 H22B 107.1 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C23 109.8(3) . . ?
C25 C24 C13 111.4(3) . . ?
C23 C24 C13 115.6(3) . . ?
C25 C24 H24 106.5 . . ?
C23 C24 H24 106.5 . . ?
C13 C24 H24 106.5 . . ?
C24 C25 C26 112.7(3) . . ?
C24 C25 H25A 109.0 . . ?
C26 C25 H25A 109.0 . . ?
C24 C25 H25B 109.0 . . ?
C26 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C25 C26 C18 113.7(3) . . ?
C25 C26 H26A 108.8 . . ?
C18 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
C18 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C19 C27 H27A 109.5 . . ?
C19 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C19 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C21 C28 H28A 109.5 . . ?
C21 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C21 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C21 130.0(4) . . ?
C30 C29 H29 115.0 . . ?
C21 C29 H29 115.0 . . ?
C29 C30 H30A 120.0 . . ?
C29 C30 H30B 120.0 . . ?
H30A C30 H30B 120.0 . . ?
C13 C31 H31A 109.5 . . ?
C13 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C13 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 O6 H6 109.5 . . ?
O6 C32 H32A 109.5 . . ?
O6 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O6 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
H7A O7 H7B 108.0 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C2 C4 N1 62.3(4) . . . . ?
C1 C2 C4 N1 -63.4(4) . . . . ?
C3 C2 C4 C5 -58.9(4) . . . . ?
C1 C2 C4 C5 175.5(3) . . . . ?
C6 N2 C5 O1 -1.9(5) . . . . ?
C6 N2 C5 C4 177.5(3) . . . . ?
N1 C4 C5 O1 -7.2(4) . . . . ?
C2 C4 C5 O1 116.5(3) . . . . ?
N1 C4 C5 N2 173.3(3) . . . . ?
C2 C4 C5 N2 -63.0(4) . . . . ?
C5 N2 C6 C7 -102.6(4) . . . . ?
N2 C6 C7 C9 -171.3(3) . . . . ?
N2 C6 C7 C8 -51.5(4) . . . . ?
N2 C6 C7 S1 64.3(3) . . . . ?
C10 S1 C7 C9 -70.0(3) . . . . ?
C10 S1 C7 C8 172.5(2) . . . . ?
C10 S1 C7 C6 51.9(3) . . . . ?
C7 S1 C10 C11 80.2(3) . . . . ?
C12 O3 C11 O2 3.8(4) . . . . ?
C12 O3 C11 C10 -176.8(3) . . . . ?
S1 C10 C11 O2 -96.3(4) . . . . ?
S1 C10 C11 O3 84.3(3) . . . . ?
C11 O3 C12 C22 104.3(3) . . . . ?
C11 O3 C12 C13 -131.5(3) . . . . ?
O3 C12 C13 C31 -48.3(3) . . . . ?
C22 C12 C13 C31 70.0(3) . . . . ?
O3 C12 C13 C24 75.6(3) . . . . ?
C22 C12 C13 C24 -166.1(3) . . . . ?
O3 C12 C13 C14 -167.0(2) . . . . ?
C22 C12 C13 C14 -48.6(3) . . . . ?
C31 C13 C14 C15 54.9(4) . . . . ?
C12 C13 C14 C15 173.6(3) . . . . ?
C24 C13 C14 C15 -65.4(3) . . . . ?
C31 C13 C14 C18 177.0(3) . . . . ?
C12 C13 C14 C18 -64.3(3) . . . . ?
C24 C13 C14 C18 56.7(3) . . . . ?
C18 C14 C15 O4 -150.7(4) . . . . ?
C13 C14 C15 O4 -21.1(5) . . . . ?
C18 C14 C15 C16 29.1(3) . . . . ?
C13 C14 C15 C16 158.7(3) . . . . ?
O4 C15 C16 C17 173.3(4) . . . . ?
C14 C15 C16 C17 -6.5(4) . . . . ?
C15 C16 C17 C18 -19.1(4) . . . . ?
C16 C17 C18 C26 -75.8(4) . . . . ?
C16 C17 C18 C19 160.4(3) . . . . ?
C16 C17 C18 C14 36.5(3) . . . . ?
C15 C14 C18 C26 75.0(3) . . . . ?
C13 C14 C18 C26 -54.7(3) . . . . ?
C15 C14 C18 C19 -159.5(3) . . . . ?
C13 C14 C18 C19 70.8(3) . . . . ?
C15 C14 C18 C17 -39.3(3) . . . . ?
C13 C14 C18 C17 -169.0(3) . . . . ?
C26 C18 C19 C27 -67.2(3) . . . . ?
C17 C18 C19 C27 55.0(3) . . . . ?
C14 C18 C19 C27 170.0(3) . . . . ?
C26 C18 C19 C20 165.4(3) . . . . ?
C17 C18 C19 C20 -72.4(3) . . . . ?
C14 C18 C19 C20 42.7(3) . . . . ?
C27 C19 C20 O5 3.9(4) . . . . ?
C18 C19 C20 O5 130.2(3) . . . . ?
C27 C19 C20 C21 127.8(3) . . . . ?
C18 C19 C20 C21 -105.9(3) . . . . ?
O5 C20 C21 C29 66.9(3) . . . . ?
C19 C20 C21 C29 -55.6(4) . . . . ?
O5 C20 C21 C28 -54.3(3) . . . . ?
C19 C20 C21 C28 -176.8(3) . . . . ?
O5 C20 C21 C22 -168.9(2) . . . . ?
C19 C20 C21 C22 68.6(3) . . . . ?
O3 C12 C22 C21 -130.9(3) . . . . ?
C13 C12 C22 C21 110.5(3) . . . . ?
C29 C21 C22 C12 59.8(3) . . . . ?
C28 C21 C22 C12 175.6(3) . . . . ?
C20 C21 C22 C12 -67.1(3) . . . . ?
C31 C13 C24 C25 -173.3(3) . . . . ?
C12 C13 C24 C25 64.2(3) . . . . ?
C14 C13 C24 C25 -54.6(3) . . . . ?
C31 C13 C24 C23 60.4(3) . . . . ?
C12 C13 C24 C23 -62.1(4) . . . . ?
C14 C13 C24 C23 179.1(3) . . . . ?
C23 C24 C25 C26 -173.4(3) . . . . ?
C13 C24 C25 C26 57.2(4) . . . . ?
C24 C25 C26 C18 -56.2(4) . . . . ?
C19 C18 C26 C25 -76.5(4) . . . . ?
C17 C18 C26 C25 160.4(3) . . . . ?
C14 C18 C26 C25 51.5(3) . . . . ?
C28 C21 C29 C30 90.8(5) . . . . ?
C22 C21 C29 C30 -156.0(4) . . . . ?
C20 C21 C29 C30 -30.7(5) . . . . ?

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
O5 H5 O1 0.84 2.04 2.783(3) 146.6 2_756
N1 H1A O5 0.897(13) 1.987(18) 2.856(4) 163(3) 2_746
N1 H1B O7 0.899(13) 1.919(18) 2.787(4) 162(4) 1_554
N2 H2 Cl1 0.910(13) 2.319(16) 3.207(3) 165(3) 1_554
N1 H1C O6 0.912(13) 1.875(16) 2.773(4) 168(4) 1_454
O6 H6 Cl1 0.84 2.24 3.062(3) 164.9 2_647
O7 H7A Cl1 0.89 2.32 3.149(3) 153.9 2_647
O7 H7B O4 0.89 2.38 2.910(4) 118.0 1_455

_refine_diff_density_max         0.327
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.048

