# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_M150606A
_database_code_depnum_ccdc_archive 'CCDC 1496445'
_audit_update_record             
;
2016-08-09 deposited with the CCDC.
2016-09-26 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C35 H38 N2 O5 P S'
_chemical_formula_moiety         'C24 H20 P, C11 H18 N2 O5 S'
_chemical_formula_weight         629.73
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.3907(2)
_cell_length_b                   11.7359(3)
_cell_length_c                   14.0932(3)
_cell_angle_alpha                68.809(5)
_cell_angle_beta                 86.046(6)
_cell_angle_gamma                86.623(6)
_cell_volume                     1597.50(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14202
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.45
_cell_measurement_temperature    150
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             666.00
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_T_max  0.943

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      150
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            15875
_diffrn_reflns_av_R_equivalents  0.0138
_diffrn_reflns_theta_max         27.463
_diffrn_reflns_theta_min         3.105
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7285
_reflns_number_gt                6539
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0920
_refine_ls_wR_factor_gt          0.0875
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7285
_refine_ls_number_parameters     397
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0376P)²+0.9905P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.11911(3) 0.35465(3) 0.15826(3) 0.02071(9) Uani 1 1 d . . . . .
P1 P 0.30698(3) 0.19689(3) 0.76200(2) 0.01305(8) Uani 1 1 d . . . . .
O1 O 0.14477(11) 0.23956(10) 0.24058(9) 0.0287(2) Uani 1 1 d . . . . .
O2 O 0.18204(12) 0.45753(11) 0.16740(10) 0.0360(3) Uani 1 1 d . . . . .
O3 O 0.13776(12) 0.34753(14) 0.05758(9) 0.0388(3) Uani 1 1 d . . . . .
O4 O -0.23434(12) 0.12013(10) 0.25145(8) 0.0296(3) Uani 1 1 d . . . . .
O5 O -0.33583(10) 0.27273(10) 0.56918(8) 0.0265(2) Uani 1 1 d . . . . .
N1 N -0.13311(11) 0.29758(10) 0.17195(8) 0.0170(2) Uani 1 1 d . . . . .
N2 N -0.25883(11) 0.25361(11) 0.50148(9) 0.0190(2) Uani 1 1 d . . . . .
C1 C 0.14173(13) 0.17559(13) 0.80997(10) 0.0175(3) Uani 1 1 d . . . . .
C2 C 0.08878(14) 0.06056(14) 0.84430(11) 0.0232(3) Uani 1 1 d . . . . .
H2 H 0.1419 -0.0099 0.8495 0.028 Uiso 1 1 calc R U . . .
C3 C -0.04284(16) 0.04951(18) 0.87104(12) 0.0337(4) Uani 1 1 d . . . . .
H3 H -0.0797 -0.0287 0.8941 0.040 Uiso 1 1 calc R U . . .
C4 C -0.11979(16) 0.1520(2) 0.86409(12) 0.0368(4) Uani 1 1 d . . . . .
H4 H -0.2092 0.1436 0.8833 0.044 Uiso 1 1 calc R U . . .
C5 C -0.06825(16) 0.26678(18) 0.82954(13) 0.0335(4) Uani 1 1 d . . . . .
H5 H -0.1220 0.3366 0.8253 0.040 Uiso 1 1 calc R U . . .
C6 C 0.06227(15) 0.27955(15) 0.80113(12) 0.0254(3) Uani 1 1 d . . . . .
H6 H 0.0977 0.3584 0.7758 0.031 Uiso 1 1 calc R U . . .
C7 C 0.38204(13) 0.30431(11) 0.80293(10) 0.0145(2) Uani 1 1 d . . . . .
C8 C 0.32498(13) 0.34664(12) 0.87715(10) 0.0169(3) Uani 1 1 d . . . . .
H8 H 0.2402 0.3241 0.9046 0.020 Uiso 1 1 calc R U . . .
C9 C 0.39363(14) 0.42225(13) 0.91055(11) 0.0206(3) Uani 1 1 d . . . . .
H9 H 0.3546 0.4530 0.9598 0.025 Uiso 1 1 calc R U . . .
C10 C 0.51858(15) 0.45286(13) 0.87226(11) 0.0218(3) Uani 1 1 d . . . . .
H10 H 0.5648 0.5044 0.8955 0.026 Uiso 1 1 calc R U . . .
C11 C 0.57631(14) 0.40838(13) 0.79996(11) 0.0200(3) Uani 1 1 d . . . . .
H11 H 0.6624 0.4286 0.7749 0.024 Uiso 1 1 calc R U . . .
C12 C 0.50900(13) 0.33479(12) 0.76430(10) 0.0181(3) Uani 1 1 d . . . . .
H12 H 0.5482 0.3052 0.7143 0.022 Uiso 1 1 calc R U . . .
C13 C 0.40477(13) 0.05860(11) 0.80505(10) 0.0149(2) Uani 1 1 d . . . . .
C14 C 0.39089(14) -0.02113(13) 0.90652(11) 0.0198(3) Uani 1 1 d . . . . .
H14 H 0.3241 -0.0067 0.9508 0.024 Uiso 1 1 calc R U . . .
C15 C 0.47590(15) -0.12170(14) 0.94189(11) 0.0248(3) Uani 1 1 d . . . . .
H15 H 0.4662 -0.1770 1.0103 0.030 Uiso 1 1 calc R U . . .
C16 C 0.57461(16) -0.14166(14) 0.87788(12) 0.0273(3) Uani 1 1 d . . . . .
H16 H 0.6322 -0.2107 0.9025 0.033 Uiso 1 1 calc R U . . .
C17 C 0.58984(15) -0.06135(14) 0.77791(12) 0.0264(3) Uani 1 1 d . . . . .
H17 H 0.6583 -0.0749 0.7346 0.032 Uiso 1 1 calc R U . . .
C18 C 0.50485(14) 0.03912(13) 0.74109(11) 0.0205(3) Uani 1 1 d . . . . .
H18 H 0.5151 0.0941 0.6726 0.025 Uiso 1 1 calc R U . . .
C19 C 0.30423(12) 0.25304(12) 0.62552(10) 0.0146(2) Uani 1 1 d . . . . .
C20 C 0.31832(13) 0.37711(12) 0.56803(10) 0.0183(3) Uani 1 1 d . . . . .
H20 H 0.3387 0.4320 0.6000 0.022 Uiso 1 1 calc R U . . .
C21 C 0.30223(14) 0.41952(13) 0.46356(11) 0.0208(3) Uani 1 1 d . . . . .
H21 H 0.3110 0.5039 0.4242 0.025 Uiso 1 1 calc R U . . .
C22 C 0.27347(13) 0.33919(13) 0.41662(10) 0.0198(3) Uani 1 1 d . . . . .
H22 H 0.2625 0.3686 0.3453 0.024 Uiso 1 1 calc R U . . .
C23 C 0.26078(13) 0.21570(13) 0.47410(11) 0.0185(3) Uani 1 1 d . . . . .
H23 H 0.2422 0.1609 0.4415 0.022 Uiso 1 1 calc R U . . .
C24 C 0.27499(13) 0.17138(12) 0.57872(10) 0.0163(3) Uani 1 1 d . . . . .
H24 H 0.2650 0.0871 0.6179 0.020 Uiso 1 1 calc R U . . .
C25 C -0.05060(13) 0.39235(12) 0.17262(10) 0.0164(3) Uani 1 1 d . . . . .
H25A H -0.0670 0.4065 0.2376 0.020 Uiso 1 1 calc R U . . .
H25B H -0.0730 0.4693 0.1165 0.020 Uiso 1 1 calc R U . . .
C26 C -0.15298(17) 0.28947(15) 0.07258(11) 0.0281(3) Uani 1 1 d . . . . .
H26A H -0.1523 0.3716 0.0201 0.034 Uiso 1 1 calc R U . . .
H26B H -0.2363 0.2532 0.0750 0.034 Uiso 1 1 calc R U . . .
H26C H -0.0836 0.2382 0.0563 0.034 Uiso 1 1 calc R U . . .
C27 C -0.17953(13) 0.20786(12) 0.25666(10) 0.0173(3) Uani 1 1 d . . . . .
C28 C -0.17688(13) 0.22051(11) 0.35837(10) 0.0152(3) Uani 1 1 d . . . . .
C29 C -0.07730(13) 0.21750(13) 0.41383(10) 0.0185(3) Uani 1 1 d . . . . .
H29 H 0.0102 0.2093 0.3920 0.022 Uiso 1 1 calc R U . . .
C30 C -0.30565(13) 0.23506(12) 0.41132(10) 0.0150(2) Uani 1 1 d . . . . .
C31 C -0.11803(13) 0.22842(13) 0.51486(10) 0.0197(3) Uani 1 1 d . . . . .
C32 C -0.38865(14) 0.12233(13) 0.44674(12) 0.0227(3) Uani 1 1 d . . . . .
H32A H -0.4172 0.1082 0.3872 0.027 Uiso 1 1 calc R U . . .
H32B H -0.4641 0.1358 0.4876 0.027 Uiso 1 1 calc R U . . .
H32C H -0.3377 0.0508 0.4881 0.027 Uiso 1 1 calc R U . . .
C33 C -0.38340(15) 0.34768(14) 0.34762(12) 0.0248(3) Uani 1 1 d . . . . .
H33A H -0.4456 0.3733 0.3922 0.030 Uiso 1 1 calc R U . . .
H33B H -0.4297 0.3280 0.2976 0.030 Uiso 1 1 calc R U . . .
H33C H -0.3249 0.4142 0.3121 0.030 Uiso 1 1 calc R U . . .
C34 C -0.09522(17) 0.10927(17) 0.60496(12) 0.0327(4) Uani 1 1 d . . . . .
H34A H -0.0022 0.0921 0.6122 0.039 Uiso 1 1 calc R U . . .
H34B H -0.1342 0.0420 0.5929 0.039 Uiso 1 1 calc R U . . .
H34C H -0.1347 0.1174 0.6675 0.039 Uiso 1 1 calc R U . . .
C35 C -0.06005(15) 0.33614(16) 0.53106(13) 0.0290(3) Uani 1 1 d . . . . .
H35A H 0.0337 0.3227 0.5351 0.035 Uiso 1 1 calc R U . . .
H35B H -0.0972 0.3432 0.5946 0.035 Uiso 1 1 calc R U . . .
H35C H -0.0795 0.4116 0.4739 0.035 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2013/4 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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 O3 1.4504(12) . ?
S1 O1 1.4521(11) . ?
S1 O2 1.4556(12) . ?
S1 C25 1.8084(14) . ?
P1 C13 1.7926(13) . ?
P1 C19 1.7954(13) . ?
P1 C7 1.7983(13) . ?
P1 C1 1.7989(14) . ?
O4 C27 1.2327(17) . ?
O5 N2 1.2764(15) . ?
N1 C27 1.3559(17) . ?
N1 C25 1.4467(16) . ?
N1 C26 1.4669(18) . ?
N2 C30 1.4819(17) . ?
N2 C31 1.4867(18) . ?
C1 C2 1.392(2) . ?
C1 C6 1.404(2) . ?
C2 C3 1.394(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.3957(18) . ?
C7 C12 1.4073(19) . ?
C8 C9 1.3931(19) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.3861(19) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.3920(19) . ?
C13 C14 1.4006(19) . ?
C14 C15 1.391(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.3978(18) . ?
C19 C24 1.4017(18) . ?
C20 C21 1.3920(19) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.390(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.3904(19) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.4957(18) . ?
C28 C29 1.3304(19) . ?
C28 C30 1.5179(18) . ?
C29 C31 1.5052(19) . ?
C29 H29 0.9500 . ?
C30 C33 1.5238(19) . ?
C30 C32 1.5300(18) . ?
C31 C35 1.527(2) . ?
C31 C34 1.531(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?

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
O3 S1 O1 113.84(8) . . ?
O3 S1 O2 113.20(8) . . ?
O1 S1 O2 113.47(7) . . ?
O3 S1 C25 105.70(7) . . ?
O1 S1 C25 106.29(6) . . ?
O2 S1 C25 103.15(7) . . ?
C13 P1 C19 109.73(6) . . ?
C13 P1 C7 106.05(6) . . ?
C19 P1 C7 110.23(6) . . ?
C13 P1 C1 112.92(6) . . ?
C19 P1 C1 106.57(6) . . ?
C7 P1 C1 111.38(6) . . ?
C27 N1 C25 124.52(11) . . ?
C27 N1 C26 118.04(11) . . ?
C25 N1 C26 116.92(11) . . ?
O5 N2 C30 122.20(11) . . ?
O5 N2 C31 122.67(11) . . ?
C30 N2 C31 114.42(10) . . ?
C2 C1 C6 119.94(13) . . ?
C2 C1 P1 121.20(11) . . ?
C6 C1 P1 118.44(11) . . ?
C1 C2 C3 119.52(15) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 120.13(16) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.79(15) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 119.78(16) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 119.81(15) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
C8 C7 C12 120.37(12) . . ?
C8 C7 P1 122.78(10) . . ?
C12 C7 P1 116.52(10) . . ?
C9 C8 C7 119.33(13) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C10 C9 C8 120.39(13) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.19(13) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 120.41(13) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C7 119.29(13) . . ?
C11 C12 H12 120.4 . . ?
C7 C12 H12 120.4 . . ?
C18 C13 C14 120.25(12) . . ?
C18 C13 P1 119.45(10) . . ?
C14 C13 P1 119.79(10) . . ?
C15 C14 C13 119.35(13) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C16 C15 C14 120.32(13) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 120.31(14) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C18 120.06(14) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 119.69(13) . . ?
C13 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 C24 120.56(12) . . ?
C20 C19 P1 121.03(10) . . ?
C24 C19 P1 118.12(10) . . ?
C21 C20 C19 119.46(13) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C22 C21 C20 120.33(13) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 119.91(13) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 120.82(13) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C19 118.91(12) . . ?
C23 C24 H24 120.5 . . ?
C19 C24 H24 120.5 . . ?
N1 C25 S1 112.88(9) . . ?
N1 C25 H25A 109.0 . . ?
S1 C25 H25A 109.0 . . ?
N1 C25 H25B 109.0 . . ?
S1 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
N1 C26 H26A 109.5 . . ?
N1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O4 C27 N1 121.57(13) . . ?
O4 C27 C28 118.31(12) . . ?
N1 C27 C28 119.83(12) . . ?
C29 C28 C27 130.03(12) . . ?
C29 C28 C30 112.55(12) . . ?
C27 C28 C30 117.39(11) . . ?
C28 C29 C31 112.80(12) . . ?
C28 C29 H29 123.6 . . ?
C31 C29 H29 123.6 . . ?
N2 C30 C28 99.39(10) . . ?
N2 C30 C33 110.29(11) . . ?
C28 C30 C33 112.01(11) . . ?
N2 C30 C32 109.30(11) . . ?
C28 C30 C32 114.95(11) . . ?
C33 C30 C32 110.35(12) . . ?
N2 C31 C29 99.66(11) . . ?
N2 C31 C35 109.08(12) . . ?
C29 C31 C35 113.57(12) . . ?
N2 C31 C34 109.91(12) . . ?
C29 C31 C34 112.74(13) . . ?
C35 C31 C34 111.22(13) . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

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
C13 P1 C1 C2 -21.31(14) . . . . ?
C19 P1 C1 C2 99.23(12) . . . . ?
C7 P1 C1 C2 -140.52(11) . . . . ?
C13 P1 C1 C6 166.08(11) . . . . ?
C19 P1 C1 C6 -73.38(12) . . . . ?
C7 P1 C1 C6 46.88(13) . . . . ?
C6 C1 C2 C3 -0.9(2) . . . . ?
P1 C1 C2 C3 -173.41(12) . . . . ?
C1 C2 C3 C4 -0.4(2) . . . . ?
C2 C3 C4 C5 0.8(3) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C4 C5 C6 C1 -1.5(2) . . . . ?
C2 C1 C6 C5 1.9(2) . . . . ?
P1 C1 C6 C5 174.60(12) . . . . ?
C13 P1 C7 C8 -112.37(11) . . . . ?
C19 P1 C7 C8 128.92(11) . . . . ?
C1 P1 C7 C8 10.84(13) . . . . ?
C13 P1 C7 C12 61.01(11) . . . . ?
C19 P1 C7 C12 -57.70(12) . . . . ?
C1 P1 C7 C12 -175.77(10) . . . . ?
C12 C7 C8 C9 1.81(19) . . . . ?
P1 C7 C8 C9 174.94(10) . . . . ?
C7 C8 C9 C10 -1.5(2) . . . . ?
C8 C9 C10 C11 0.1(2) . . . . ?
C9 C10 C11 C12 1.0(2) . . . . ?
C10 C11 C12 C7 -0.8(2) . . . . ?
C8 C7 C12 C11 -0.68(19) . . . . ?
P1 C7 C12 C11 -174.23(10) . . . . ?
C19 P1 C13 C18 27.53(13) . . . . ?
C7 P1 C13 C18 -91.52(12) . . . . ?
C1 P1 C13 C18 146.25(11) . . . . ?
C19 P1 C13 C14 -160.63(11) . . . . ?
C7 P1 C13 C14 80.32(12) . . . . ?
C1 P1 C13 C14 -41.91(13) . . . . ?
C18 C13 C14 C15 -1.7(2) . . . . ?
P1 C13 C14 C15 -173.51(11) . . . . ?
C13 C14 C15 C16 1.1(2) . . . . ?
C14 C15 C16 C17 0.2(2) . . . . ?
C15 C16 C17 C18 -0.7(3) . . . . ?
C14 C13 C18 C17 1.2(2) . . . . ?
P1 C13 C18 C17 172.97(12) . . . . ?
C16 C17 C18 C13 0.1(2) . . . . ?
C13 P1 C19 C20 -135.95(11) . . . . ?
C7 P1 C19 C20 -19.51(13) . . . . ?
C1 P1 C19 C20 101.48(12) . . . . ?
C13 P1 C19 C24 50.18(12) . . . . ?
C7 P1 C19 C24 166.62(10) . . . . ?
C1 P1 C19 C24 -72.39(12) . . . . ?
C24 C19 C20 C21 0.4(2) . . . . ?
P1 C19 C20 C21 -173.29(11) . . . . ?
C19 C20 C21 C22 -0.5(2) . . . . ?
C20 C21 C22 C23 -0.1(2) . . . . ?
C21 C22 C23 C24 0.8(2) . . . . ?
C22 C23 C24 C19 -0.9(2) . . . . ?
C20 C19 C24 C23 0.3(2) . . . . ?
P1 C19 C24 C23 174.18(10) . . . . ?
C27 N1 C25 S1 94.46(14) . . . . ?
C26 N1 C25 S1 -77.07(14) . . . . ?
O3 S1 C25 N1 64.30(11) . . . . ?
O1 S1 C25 N1 -57.00(11) . . . . ?
O2 S1 C25 N1 -176.63(10) . . . . ?
C25 N1 C27 O4 -169.79(13) . . . . ?
C26 N1 C27 O4 1.7(2) . . . . ?
C25 N1 C27 C28 16.5(2) . . . . ?
C26 N1 C27 C28 -172.05(13) . . . . ?
O4 C27 C28 C29 116.74(17) . . . . ?
N1 C27 C28 C29 -69.3(2) . . . . ?
O4 C27 C28 C30 -60.96(18) . . . . ?
N1 C27 C28 C30 112.96(14) . . . . ?
C27 C28 C29 C31 -177.40(13) . . . . ?
C30 C28 C29 C31 0.39(17) . . . . ?
O5 N2 C30 C28 178.62(12) . . . . ?
C31 N2 C30 C28 -10.71(14) . . . . ?
O5 N2 C30 C33 60.84(16) . . . . ?
C31 N2 C30 C33 -128.49(12) . . . . ?
O5 N2 C30 C32 -60.65(16) . . . . ?
C31 N2 C30 C32 110.02(13) . . . . ?
C29 C28 C30 N2 6.05(14) . . . . ?
C27 C28 C30 N2 -175.86(11) . . . . ?
C29 C28 C30 C33 122.53(13) . . . . ?
C27 C28 C30 C33 -59.38(15) . . . . ?
C29 C28 C30 C32 -110.47(14) . . . . ?
C27 C28 C30 C32 67.62(15) . . . . ?
O5 N2 C31 C29 -178.43(12) . . . . ?
C30 N2 C31 C29 10.95(14) . . . . ?
O5 N2 C31 C35 -59.22(17) . . . . ?
C30 N2 C31 C35 130.16(12) . . . . ?
O5 N2 C31 C34 62.97(17) . . . . ?
C30 N2 C31 C34 -107.65(14) . . . . ?
C28 C29 C31 N2 -6.61(15) . . . . ?
C28 C29 C31 C35 -122.46(14) . . . . ?
C28 C29 C31 C34 109.87(15) . . . . ?

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

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

_shelxl_version_number           2013-4


####################################################################### 
# 
# 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_P150622A
_database_code_depnum_ccdc_archive 'CCDC 1496448'
_audit_update_record             
;
2016-08-09 deposited with the CCDC.
2016-09-26 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C31 H40 N2 O8 S17'
_chemical_formula_moiety         '2(C10 H8 S8), C11 H18 N2 O5 S, 3(H2 O)'
_chemical_formula_weight         1113.69
_chemical_melting_point          ?
_chemical_absolute_configuration ad

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
_space_group_IT_number           33
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,1/2+Z
3 1/2-X,1/2+Y,1/2+Z
4 1/2+X,1/2-Y,+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.3672(2)
_cell_length_b                   8.53265(15)
_cell_length_c                   45.911(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     4453.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    33118
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    150
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2304.00
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_T_max  0.974

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      150
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID 191R'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            41663
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         3.018
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_limit_l_max       55
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             9599
_reflns_number_gt                8861
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.856
_reflns_Friedel_fraction_max     0.876
_reflns_Friedel_fraction_full    0.900

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0784
_refine_ls_wR_factor_gt          0.0765
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         9599
_refine_ls_number_parameters     526
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0427P)²+0.5849P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 3746 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(3)

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.55938(8) 0.71972(11) -0.04374(2) 0.0243(2) Uani 1 1 d . . . . .
S2 S 0.29561(8) 0.52832(11) -0.02388(2) 0.02223(19) Uani 1 1 d . . . . .
S3 S 0.60737(8) 0.71943(10) 0.01973(2) 0.02117(19) Uani 1 1 d . . . . .
S4 S 0.38767(8) 0.55107(11) 0.03561(2) 0.0252(2) Uani 1 1 d . . . . .
S5 S 0.69089(8) 0.70667(10) 0.08740(2) 0.02181(19) Uani 1 1 d . . . . .
S6 S 0.47000(8) 0.53929(11) 0.10263(2) 0.0237(2) Uani 1 1 d . . . . .
S7 S 0.78834(8) 0.70625(11) 0.14659(2) 0.02126(19) Uani 1 1 d . . . . .
S8 S 0.52153(8) 0.52162(10) 0.16580(2) 0.02275(19) Uani 1 1 d . . . . .
S9 S 0.55129(8) 0.20078(11) -0.04474(2) 0.02129(19) Uani 1 1 d . . . . .
S10 S 0.27817(8) 0.03715(10) -0.02368(2) 0.02150(19) Uani 1 1 d . . . . .
S11 S 0.59987(8) 0.19719(10) 0.01865(2) 0.02076(19) Uani 1 1 d . . . . .
S12 S 0.37743(8) 0.05043(10) 0.03526(2) 0.02096(19) Uani 1 1 d . . . . .
S13 S 0.68572(8) 0.18866(11) 0.08542(2) 0.02282(19) Uani 1 1 d . . . . .
S14 S 0.46519(8) 0.04124(10) 0.10264(2) 0.01985(19) Uani 1 1 d . . . . .
S15 S 0.78202(8) 0.21795(11) 0.14444(2) 0.0219(2) Uani 1 1 d . . . . .
S16 S 0.51177(8) 0.04957(10) 0.16583(2) 0.02241(19) Uani 1 1 d . . . . .
S17 S 0.41844(7) 0.24117(11) 0.24553(2) 0.02357(19) Uani 1 1 d . . . . .
O1 O 0.4471(2) 0.3918(3) 0.23216(6) 0.0350(6) Uani 1 1 d . . . . .
O2 O 0.3887(2) 0.1221(4) 0.22449(6) 0.0368(7) Uani 1 1 d . . . . .
O3 O 0.5061(2) 0.1897(3) 0.26689(6) 0.0297(6) Uani 1 1 d . . . . .
O4 O 0.2739(3) 0.0655(3) 0.33307(6) 0.0309(6) Uani 1 1 d . . . . .
O5 O 0.2733(3) 0.6490(3) 0.37571(6) 0.0377(7) Uani 1 1 d . . . . .
O6 O 0.3383(5) 0.6805(4) 0.23982(8) 0.0866(15) Uani 1 1 d . . . . .
H6A H 0.3909 0.6206 0.2341 0.104 Uiso 1 1 d R U . . .
H6B H 0.3545 0.7718 0.2351 0.104 Uiso 1 1 d R U . . .
O7 O 0.5799(4) -0.1304(4) 0.25389(8) 0.0721(11) Uani 1 1 d . . . . .
H7A H 0.5880 -0.0318 0.2555 0.087 Uiso 1 1 d R U . . .
H7B H 0.5135 -0.1739 0.2492 0.087 Uiso 1 1 d R U . . .
O8 O 0.3418(2) -0.0396(3) 0.38920(6) 0.0348(6) Uani 1 1 d . . . . .
H8A H 0.3337 0.0027 0.3730 0.042 Uiso 1 1 d R U . . .
H8B H 0.3314 -0.1357 0.3870 0.042 Uiso 1 1 d R U . . .
N1 N 0.2612(2) 0.1600(3) 0.28728(6) 0.0185(6) Uani 1 1 d . . . . .
N2 N 0.3065(3) 0.5537(3) 0.35585(6) 0.0236(6) Uani 1 1 d . . . . .
C1 C 0.4597(3) 0.6099(4) -0.06632(8) 0.0232(8) Uani 1 1 d . . . . .
H1A H 0.4690 0.6449 -0.0868 0.028 Uiso 1 1 calc R U . . .
H1B H 0.4816 0.4977 -0.0654 0.028 Uiso 1 1 calc R U . . .
C2 C 0.3314(3) 0.6268(4) -0.05767(8) 0.0235(8) Uani 1 1 d . . . . .
H2A H 0.2815 0.5835 -0.0734 0.028 Uiso 1 1 calc R U . . .
H2B H 0.3125 0.7395 -0.0557 0.028 Uiso 1 1 calc R U . . .
C3 C 0.5114(3) 0.6652(4) -0.00881(7) 0.0194(7) Uani 1 1 d . . . . .
C4 C 0.4115(3) 0.5915(4) -0.00141(7) 0.0193(7) Uani 1 1 d . . . . .
C5 C 0.5233(3) 0.6283(4) 0.04731(7) 0.0180(7) Uani 1 1 d . . . . .
C6 C 0.5579(3) 0.6236(4) 0.07521(8) 0.0186(7) Uani 1 1 d . . . . .
C7 C 0.6709(3) 0.6513(4) 0.12422(7) 0.0171(7) Uani 1 1 d . . . . .
C8 C 0.5697(3) 0.5792(4) 0.13125(7) 0.0182(7) Uani 1 1 d . . . . .
C9 C 0.7469(3) 0.6169(4) 0.18123(7) 0.0252(8) Uani 1 1 d . . . . .
H9A H 0.7654 0.5036 0.1805 0.030 Uiso 1 1 calc R U . . .
H9B H 0.7949 0.6641 0.1970 0.030 Uiso 1 1 calc R U . . .
C10 C 0.6176(3) 0.6371(4) 0.18864(8) 0.0232(8) Uani 1 1 d . . . . .
H10A H 0.5964 0.7491 0.1866 0.028 Uiso 1 1 calc R U . . .
H10B H 0.6050 0.6070 0.2092 0.028 Uiso 1 1 calc R U . . .
C11 C 0.4433(3) 0.0998(4) -0.06679(7) 0.0186(7) Uani 1 1 d . . . . .
H11A H 0.4532 0.1322 -0.0873 0.022 Uiso 1 1 calc R U . . .
H11B H 0.4584 -0.0143 -0.0657 0.022 Uiso 1 1 calc R U . . .
C12 C 0.3175(3) 0.1312(4) -0.05761(7) 0.0196(7) Uani 1 1 d . . . . .
H12A H 0.2639 0.0939 -0.0731 0.024 Uiso 1 1 calc R U . . .
H12B H 0.3062 0.2457 -0.0556 0.024 Uiso 1 1 calc R U . . .
C13 C 0.5011(3) 0.1557(4) -0.00952(7) 0.0170(7) Uani 1 1 d . . . . .
C14 C 0.3966(3) 0.0913(4) -0.00163(7) 0.0165(7) Uani 1 1 d . . . . .
C15 C 0.5130(3) 0.1212(4) 0.04616(7) 0.0181(7) Uani 1 1 d . . . . .
C16 C 0.5503(3) 0.1180(4) 0.07491(7) 0.0180(7) Uani 1 1 d . . . . .
C17 C 0.6662(3) 0.1569(4) 0.12260(7) 0.0173(7) Uani 1 1 d . . . . .
C18 C 0.5623(3) 0.0902(4) 0.13094(7) 0.0164(7) Uani 1 1 d . . . . .
C19 C 0.7492(3) 0.1092(4) 0.17741(8) 0.0224(7) Uani 1 1 d . . . . .
H19A H 0.7610 -0.0039 0.1736 0.027 Uiso 1 1 calc R U . . .
H19B H 0.8054 0.1409 0.1928 0.027 Uiso 1 1 calc R U . . .
C20 C 0.6251(3) 0.1344(4) 0.18845(7) 0.0212(7) Uani 1 1 d . . . . .
H20A H 0.6106 0.2485 0.1901 0.025 Uiso 1 1 calc R U . . .
H20B H 0.6187 0.0891 0.2082 0.025 Uiso 1 1 calc R U . . .
C21 C 0.2855(3) 0.2802(4) 0.26586(7) 0.0219(7) Uani 1 1 d . . . . .
H21A H 0.2931 0.3826 0.2758 0.026 Uiso 1 1 calc R U . . .
H21B H 0.2184 0.2873 0.2522 0.026 Uiso 1 1 calc R U . . .
C22 C 0.2177(3) 0.0088(4) 0.27639(9) 0.0273(8) Uani 1 1 d . . . . .
H22A H 0.1881 -0.0537 0.2927 0.033 Uiso 1 1 calc R U . . .
H22B H 0.2820 -0.0475 0.2668 0.033 Uiso 1 1 calc R U . . .
H22C H 0.1540 0.0270 0.2624 0.033 Uiso 1 1 calc R U . . .
C23 C 0.2861(3) 0.1755(4) 0.31595(7) 0.0197(7) Uani 1 1 d . . . . .
C24 C 0.3199(3) 0.3342(4) 0.32777(7) 0.0198(7) Uani 1 1 d . . . . .
C25 C 0.4161(3) 0.4174(4) 0.32290(7) 0.0209(7) Uani 1 1 d . . . . .
H25 H 0.4784 0.3833 0.3107 0.025 Uiso 1 1 calc R U . . .
C26 C 0.2353(3) 0.4132(4) 0.34858(8) 0.0234(7) Uani 1 1 d . . . . .
C27 C 0.4163(3) 0.5719(4) 0.33879(7) 0.0216(7) Uani 1 1 d . . . . .
C28 C 0.1210(4) 0.4625(5) 0.33374(12) 0.0451(11) Uani 1 1 d . . . . .
H28A H 0.1392 0.5201 0.3158 0.054 Uiso 1 1 calc R U . . .
H28B H 0.0758 0.5299 0.3469 0.054 Uiso 1 1 calc R U . . .
H28C H 0.0747 0.3691 0.3290 0.054 Uiso 1 1 calc R U . . .
C29 C 0.2115(5) 0.3231(4) 0.37659(9) 0.0448(12) Uani 1 1 d . . . . .
H29A H 0.2859 0.2839 0.3845 0.054 Uiso 1 1 calc R U . . .
H29B H 0.1591 0.2346 0.3725 0.054 Uiso 1 1 calc R U . . .
H29C H 0.1742 0.3928 0.3908 0.054 Uiso 1 1 calc R U . . .
C30 C 0.4025(4) 0.7096(4) 0.31710(8) 0.0277(8) Uani 1 1 d . . . . .
H30A H 0.3883 0.8068 0.3279 0.033 Uiso 1 1 calc R U . . .
H30B H 0.3360 0.6889 0.3041 0.033 Uiso 1 1 calc R U . . .
H30C H 0.4746 0.7202 0.3056 0.033 Uiso 1 1 calc R U . . .
C31 C 0.5206(4) 0.5979(5) 0.35868(9) 0.0360(9) Uani 1 1 d . . . . .
H31A H 0.5092 0.6949 0.3698 0.043 Uiso 1 1 calc R U . . .
H31B H 0.5925 0.6063 0.3470 0.043 Uiso 1 1 calc R U . . .
H31C H 0.5278 0.5094 0.3722 0.043 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL Version 2013/4 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C3 1.757(3) . ?
S1 C1 1.799(4) . ?
S2 C4 1.758(3) . ?
S2 C2 1.810(4) . ?
S3 C5 1.767(3) . ?
S3 C3 1.767(3) . ?
S4 C4 1.755(4) . ?
S4 C5 1.761(3) . ?
S5 C6 1.761(3) . ?
S5 C7 1.770(3) . ?
S6 C6 1.761(3) . ?
S6 C8 1.768(3) . ?
S7 C7 1.748(3) . ?
S7 C9 1.825(4) . ?
S8 C8 1.749(4) . ?
S8 C10 1.807(4) . ?
S9 C13 1.757(3) . ?
S9 C11 1.809(3) . ?
S10 C14 1.747(3) . ?
S10 C12 1.808(4) . ?
S11 C15 1.729(3) . ?
S11 C13 1.748(3) . ?
S12 C15 1.729(3) . ?
S12 C14 1.743(3) . ?
S13 C16 1.723(3) . ?
S13 C17 1.742(3) . ?
S14 C16 1.728(3) . ?
S14 C18 1.755(3) . ?
S15 C17 1.735(3) . ?
S15 C19 1.814(4) . ?
S16 C18 1.737(3) . ?
S16 C20 1.806(4) . ?
S17 O2 1.442(3) . ?
S17 O1 1.461(3) . ?
S17 O3 1.466(3) . ?
S17 C21 1.807(3) . ?
O4 C23 1.232(4) . ?
O5 N2 1.278(3) . ?
O6 H6A 0.8296 . ?
O6 H6B 0.8302 . ?
O7 H7A 0.8496 . ?
O7 H7B 0.8688 . ?
O8 H8A 0.8326 . ?
O8 H8B 0.8346 . ?
N1 C23 1.352(4) . ?
N1 C21 1.447(4) . ?
N1 C22 1.469(4) . ?
N2 C27 1.482(4) . ?
N2 C26 1.485(4) . ?
C1 C2 1.519(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.342(5) . ?
C5 C6 1.340(4) . ?
C7 C8 1.344(5) . ?
C9 C10 1.519(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.515(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.358(5) . ?
C15 C16 1.387(4) . ?
C17 C18 1.366(5) . ?
C19 C20 1.515(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.509(4) . ?
C24 C25 1.322(5) . ?
C24 C26 1.514(4) . ?
C25 C27 1.507(5) . ?
C25 H25 0.9500 . ?
C26 C28 1.526(5) . ?
C26 C29 1.522(5) . ?
C27 C31 1.513(5) . ?
C27 C30 1.548(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

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
C3 S1 C1 101.11(16) . . ?
C4 S2 C2 101.08(17) . . ?
C5 S3 C3 94.73(16) . . ?
C4 S4 C5 94.99(16) . . ?
C6 S5 C7 94.92(16) . . ?
C6 S6 C8 95.10(16) . . ?
C7 S7 C9 101.71(17) . . ?
C8 S8 C10 100.60(16) . . ?
C13 S9 C11 100.98(16) . . ?
C14 S10 C12 101.02(16) . . ?
C15 S11 C13 95.62(16) . . ?
C15 S12 C14 95.73(16) . . ?
C16 S13 C17 96.09(16) . . ?
C16 S14 C18 95.92(16) . . ?
C17 S15 C19 99.93(16) . . ?
C18 S16 C20 102.38(16) . . ?
O2 S17 O1 112.97(17) . . ?
O2 S17 O3 113.35(17) . . ?
O1 S17 O3 113.15(16) . . ?
O2 S17 C21 106.25(16) . . ?
O1 S17 C21 103.96(16) . . ?
O3 S17 C21 106.19(15) . . ?
H6A O6 H6B 109.5 . . ?
H7A O7 H7B 122.5 . . ?
H8A O8 H8B 107.5 . . ?
C23 N1 C21 123.5(3) . . ?
C23 N1 C22 119.2(3) . . ?
C21 N1 C22 117.0(3) . . ?
O5 N2 C27 124.0(3) . . ?
O5 N2 C26 120.9(3) . . ?
C27 N2 C26 115.1(3) . . ?
C2 C1 S1 113.9(3) . . ?
C2 C1 H1A 108.8 . . ?
S1 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
S1 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C1 C2 S2 113.3(2) . . ?
C1 C2 H2A 108.9 . . ?
S2 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
S2 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C4 C3 S1 128.2(3) . . ?
C4 C3 S3 117.3(3) . . ?
S1 C3 S3 114.6(2) . . ?
C3 C4 S4 117.9(3) . . ?
C3 C4 S2 129.0(3) . . ?
S4 C4 S2 113.1(2) . . ?
C6 C5 S4 122.5(3) . . ?
C6 C5 S3 122.7(2) . . ?
S4 C5 S3 114.80(19) . . ?
C5 C6 S6 122.0(2) . . ?
C5 C6 S5 122.9(3) . . ?
S6 C6 S5 115.11(19) . . ?
C8 C7 S7 129.4(3) . . ?
C8 C7 S5 117.5(3) . . ?
S7 C7 S5 113.04(19) . . ?
C7 C8 S8 127.9(3) . . ?
C7 C8 S6 117.3(3) . . ?
S8 C8 S6 114.8(2) . . ?
C10 C9 S7 113.4(3) . . ?
C10 C9 H9A 108.9 . . ?
S7 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
S7 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 S8 113.2(3) . . ?
C9 C10 H10A 108.9 . . ?
S8 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
S8 C10 H10B 108.9 . . ?
H10A C10 H10B 107.8 . . ?
C12 C11 S9 113.6(2) . . ?
C12 C11 H11A 108.8 . . ?
S9 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
S9 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 S10 113.2(2) . . ?
C11 C12 H12A 108.9 . . ?
S10 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
S10 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C14 C13 S11 116.5(2) . . ?
C14 C13 S9 128.2(3) . . ?
S11 C13 S9 115.34(19) . . ?
C13 C14 S12 116.7(2) . . ?
C13 C14 S10 128.8(3) . . ?
S12 C14 S10 114.44(19) . . ?
C16 C15 S12 122.7(2) . . ?
C16 C15 S11 121.9(2) . . ?
S12 C15 S11 115.36(19) . . ?
C15 C16 S13 122.2(2) . . ?
C15 C16 S14 122.6(2) . . ?
S13 C16 S14 115.25(19) . . ?
C18 C17 S15 128.3(3) . . ?
C18 C17 S13 116.7(3) . . ?
S15 C17 S13 115.00(19) . . ?
C17 C18 S16 128.9(3) . . ?
C17 C18 S14 115.8(3) . . ?
S16 C18 S14 115.28(19) . . ?
C20 C19 S15 113.5(2) . . ?
C20 C19 H19A 108.9 . . ?
S15 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
S15 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C19 C20 S16 114.5(3) . . ?
C19 C20 H20A 108.6 . . ?
S16 C20 H20A 108.6 . . ?
C19 C20 H20B 108.6 . . ?
S16 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
N1 C21 S17 112.3(2) . . ?
N1 C21 H21A 109.1 . . ?
S17 C21 H21A 109.1 . . ?
N1 C21 H21B 109.1 . . ?
S17 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
N1 C22 H22A 109.5 . . ?
N1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O4 C23 N1 121.5(3) . . ?
O4 C23 C24 118.9(3) . . ?
N1 C23 C24 119.4(3) . . ?
C25 C24 C23 129.2(3) . . ?
C25 C24 C26 113.1(3) . . ?
C23 C24 C26 117.7(3) . . ?
C24 C25 C27 112.9(3) . . ?
C24 C25 H25 123.5 . . ?
C27 C25 H25 123.5 . . ?
N2 C26 C24 98.9(3) . . ?
N2 C26 C28 110.0(3) . . ?
C24 C26 C28 112.5(3) . . ?
N2 C26 C29 108.3(3) . . ?
C24 C26 C29 114.9(3) . . ?
C28 C26 C29 111.4(4) . . ?
N2 C27 C25 99.4(3) . . ?
N2 C27 C31 110.9(3) . . ?
C25 C27 C31 114.9(3) . . ?
N2 C27 C30 109.5(3) . . ?
C25 C27 C30 110.6(3) . . ?
C31 C27 C30 110.9(3) . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

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 S1 C1 C2 48.9(3) . . . . ?
S1 C1 C2 S2 -71.2(3) . . . . ?
C4 S2 C2 C1 47.1(3) . . . . ?
C1 S1 C3 C4 -13.5(4) . . . . ?
C1 S1 C3 S3 167.9(2) . . . . ?
C5 S3 C3 C4 4.7(3) . . . . ?
C5 S3 C3 S1 -176.5(2) . . . . ?
S1 C3 C4 S4 179.6(2) . . . . ?
S3 C3 C4 S4 -1.8(4) . . . . ?
S1 C3 C4 S2 -1.1(6) . . . . ?
S3 C3 C4 S2 177.5(2) . . . . ?
C5 S4 C4 C3 -2.1(3) . . . . ?
C5 S4 C4 S2 178.4(2) . . . . ?
C2 S2 C4 C3 -12.2(4) . . . . ?
C2 S2 C4 S4 167.2(2) . . . . ?
C4 S4 C5 C6 -177.2(3) . . . . ?
C4 S4 C5 S3 5.3(2) . . . . ?
C3 S3 C5 C6 176.5(3) . . . . ?
C3 S3 C5 S4 -6.0(2) . . . . ?
S4 C5 C6 S6 0.0(4) . . . . ?
S3 C5 C6 S6 177.3(2) . . . . ?
S4 C5 C6 S5 -177.7(2) . . . . ?
S3 C5 C6 S5 -0.3(4) . . . . ?
C8 S6 C6 C5 -179.3(3) . . . . ?
C8 S6 C6 S5 -1.5(2) . . . . ?
C7 S5 C6 C5 -179.6(3) . . . . ?
C7 S5 C6 S6 2.6(2) . . . . ?
C9 S7 C7 C8 7.3(4) . . . . ?
C9 S7 C7 S5 -174.79(19) . . . . ?
C6 S5 C7 C8 -3.3(3) . . . . ?
C6 S5 C7 S7 178.56(19) . . . . ?
S7 C7 C8 S8 1.9(5) . . . . ?
S5 C7 C8 S8 -175.9(2) . . . . ?
S7 C7 C8 S6 -179.4(2) . . . . ?
S5 C7 C8 S6 2.8(4) . . . . ?
C10 S8 C8 C7 17.2(4) . . . . ?
C10 S8 C8 S6 -161.6(2) . . . . ?
C6 S6 C8 C7 -0.8(3) . . . . ?
C6 S6 C8 S8 178.1(2) . . . . ?
C7 S7 C9 C10 -42.9(3) . . . . ?
S7 C9 C10 S8 70.7(3) . . . . ?
C8 S8 C10 C9 -52.8(3) . . . . ?
C13 S9 C11 C12 48.2(3) . . . . ?
S9 C11 C12 S10 -72.0(3) . . . . ?
C14 S10 C12 C11 48.7(3) . . . . ?
C15 S11 C13 C14 2.9(3) . . . . ?
C15 S11 C13 S9 -176.3(2) . . . . ?
C11 S9 C13 C14 -12.2(4) . . . . ?
C11 S9 C13 S11 166.88(19) . . . . ?
S11 C13 C14 S12 -2.8(4) . . . . ?
S9 C13 C14 S12 176.2(2) . . . . ?
S11 C13 C14 S10 179.3(2) . . . . ?
S9 C13 C14 S10 -1.6(5) . . . . ?
C15 S12 C14 C13 1.2(3) . . . . ?
C15 S12 C14 S10 179.3(2) . . . . ?
C12 S10 C14 C13 -12.9(4) . . . . ?
C12 S10 C14 S12 169.2(2) . . . . ?
C14 S12 C15 C16 -179.3(3) . . . . ?
C14 S12 C15 S11 0.8(2) . . . . ?
C13 S11 C15 C16 178.1(3) . . . . ?
C13 S11 C15 S12 -2.0(2) . . . . ?
S12 C15 C16 S13 179.9(2) . . . . ?
S11 C15 C16 S13 -0.2(4) . . . . ?
S12 C15 C16 S14 0.6(4) . . . . ?
S11 C15 C16 S14 -179.5(2) . . . . ?
C17 S13 C16 C15 176.9(3) . . . . ?
C17 S13 C16 S14 -3.8(2) . . . . ?
C18 S14 C16 C15 -176.1(3) . . . . ?
C18 S14 C16 S13 4.5(2) . . . . ?
C19 S15 C17 C18 18.9(4) . . . . ?
C19 S15 C17 S13 -162.3(2) . . . . ?
C16 S13 C17 C18 1.2(3) . . . . ?
C16 S13 C17 S15 -177.8(2) . . . . ?
S15 C17 C18 S16 1.6(5) . . . . ?
S13 C17 C18 S16 -177.2(2) . . . . ?
S15 C17 C18 S14 -179.4(2) . . . . ?
S13 C17 C18 S14 1.8(4) . . . . ?
C20 S16 C18 C17 5.2(4) . . . . ?
C20 S16 C18 S14 -173.80(19) . . . . ?
C16 S14 C18 C17 -3.7(3) . . . . ?
C16 S14 C18 S16 175.4(2) . . . . ?
C17 S15 C19 C20 -53.3(3) . . . . ?
S15 C19 C20 S16 69.4(3) . . . . ?
C18 S16 C20 C19 -40.3(3) . . . . ?
C23 N1 C21 S17 100.2(3) . . . . ?
C22 N1 C21 S17 -73.9(3) . . . . ?
O2 S17 C21 N1 77.4(3) . . . . ?
O1 S17 C21 N1 -163.2(2) . . . . ?
O3 S17 C21 N1 -43.6(3) . . . . ?
C21 N1 C23 O4 -173.4(3) . . . . ?
C22 N1 C23 O4 0.6(5) . . . . ?
C21 N1 C23 C24 11.7(5) . . . . ?
C22 N1 C23 C24 -174.3(3) . . . . ?
O4 C23 C24 C25 116.6(4) . . . . ?
N1 C23 C24 C25 -68.3(5) . . . . ?
O4 C23 C24 C26 -62.5(4) . . . . ?
N1 C23 C24 C26 112.6(4) . . . . ?
C23 C24 C25 C27 179.6(3) . . . . ?
C26 C24 C25 C27 -1.2(4) . . . . ?
O5 N2 C26 C24 -172.6(3) . . . . ?
C27 N2 C26 C24 6.8(4) . . . . ?
O5 N2 C26 C28 69.4(4) . . . . ?
C27 N2 C26 C28 -111.2(3) . . . . ?
O5 N2 C26 C29 -52.5(4) . . . . ?
C27 N2 C26 C29 126.8(3) . . . . ?
C25 C24 C26 N2 -3.2(4) . . . . ?
C23 C24 C26 N2 176.0(3) . . . . ?
C25 C24 C26 C28 112.9(4) . . . . ?
C23 C24 C26 C28 -67.9(4) . . . . ?
C25 C24 C26 C29 -118.3(4) . . . . ?
C23 C24 C26 C29 61.0(4) . . . . ?
O5 N2 C27 C25 172.0(3) . . . . ?
C26 N2 C27 C25 -7.4(4) . . . . ?
O5 N2 C27 C31 50.6(4) . . . . ?
C26 N2 C27 C31 -128.8(3) . . . . ?
O5 N2 C27 C30 -72.1(4) . . . . ?
C26 N2 C27 C30 108.5(3) . . . . ?
C24 C25 C27 N2 5.0(4) . . . . ?
C24 C25 C27 C31 123.4(4) . . . . ?
C24 C25 C27 C30 -110.1(3) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O6 H6A O1 . . . 2.778(5) 0.830 2.056 145.3 no
O7 H7A O3 . . . 2.919(5) 0.850(4) 2.170(3) 146.8(3) no
O8 H8A O4 . . . 2.835(4) 0.833(3) 2.026(3) 163.8(2) no
O8 H8B O5 . . 1_545 2.837(4) 0.835(3) 2.019(3) 166.2(2) no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

_shelxl_version_number           2013-4


