# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2015

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

data_kjk3a
_database_code_depnum_ccdc_archive 'CCDC 1029227'
_audit_update_record             
;
2015-03-30 deposited with the CCDC.
2015-05-12 downloaded from the CCDC.
;
_audit_creation_date             2014-10-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C6 H13 N O6 S'
_chemical_formula_sum            'C6 H13 N O6 S'
_chemical_formula_weight         227.23
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C6H13N1O6S1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   5.14008(6)
_cell_length_b                   9.60877(9)
_cell_length_c                   18.4697(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     912.217(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25272
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      37.2320
_cell_measurement_theta_min      3.0750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.6961
_exptl_crystal_size_mid          0.0831
_exptl_crystal_size_min          0.0614
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            60915
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.317
_diffrn_reflns_theta_min         3.059
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6501
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    4.00   87.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7840 -128.0000  158.3039 83

#__ type_ start__ end____ width___ exp.time_
  2 omega   -2.00  104.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7840   77.0000   30.0000 106

#__ type_ start__ end____ width___ exp.time_
  3 omega  -40.00   52.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7840  -57.0000  -90.0000 92

#__ type_ start__ end____ width___ exp.time_
  4 omega   43.00   95.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7840   37.0000 -180.0000 52

#__ type_ start__ end____ width___ exp.time_
  5 omega   34.00  115.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7840 -178.0000  -60.0000 81

#__ type_ start__ end____ width___ exp.time_
  6 omega   -2.00  104.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7840   77.0000 -120.0000 106

#__ type_ start__ end____ width___ exp.time_
  7 omega   10.00  103.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7840   37.0000    0.0000 93

#__ type_ start__ end____ width___ exp.time_
  8 omega   10.00   71.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7840   77.0000  120.0000 61

#__ type_ start__ end____ width___ exp.time_
  9 omega  -43.00   44.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7840  -37.0000    0.0000 87

#__ type_ start__ end____ width___ exp.time_
 10 omega -101.00  -53.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -30.7215  148.0000 -108.5550 48

#__ type_ start__ end____ width___ exp.time_
 11 omega    7.00  103.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7840   37.0000    0.0000 96

#__ type_ start__ end____ width___ exp.time_
 12 omega  -20.00   70.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7840  -99.0000 -150.0000 90

#__ type_ start__ end____ width___ exp.time_
 13 omega    3.00  100.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7840   57.0000  150.0000 97

#__ type_ start__ end____ width___ exp.time_
 14 omega   -2.00  104.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7840   77.0000 -150.0000 106

#__ type_ start__ end____ width___ exp.time_
 15 omega -101.00  -35.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -30.7215  148.0000 -108.5550 66

#__ type_ start__ end____ width___ exp.time_
 16 omega  -53.00   42.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -30.7215   37.0000  -60.0000 95

#__ type_ start__ end____ width___ exp.time_
 17 omega  -53.00   42.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -30.7215   37.0000   60.0000 95

#__ type_ start__ end____ width___ exp.time_
 18 omega -101.00   -4.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -30.7215  -57.0000  -90.0000 97

#__ type_ start__ end____ width___ exp.time_
 19 omega  -43.00   52.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7840  -37.0000  150.0000 95

#__ type_ start__ end____ width___ exp.time_
 20 omega -105.00  -80.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -30.7215  -77.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 21 omega  -98.00  -34.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -30.7215  145.0000 -142.8425 64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0130264000
_diffrn_orient_matrix_UB_12      0.0458536000
_diffrn_orient_matrix_UB_13      -0.0298795000
_diffrn_orient_matrix_UB_21      -0.0653430000
_diffrn_orient_matrix_UB_22      -0.0486670000
_diffrn_orient_matrix_UB_23      -0.0224298000
_diffrn_orient_matrix_UB_31      -0.1208347000
_diffrn_orient_matrix_UB_32      0.0312585000
_diffrn_orient_matrix_UB_33      0.0089079000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.736
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4204
_reflns_number_total             4421
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.23
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 
;
 Flack x determined using 1755 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.028(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         4421
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0266
_refine_ls_restrained_S_all      1.173
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0491P)²+0.0637P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0819
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N7-H7
 0.9 with sigma of 0.02
 O12-H12
 0.86 with sigma of 0.02
 O13-H13
 0.86 with sigma of 0.02
 O14-H14
 0.86 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C2(H2)
3.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
3.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S8 S 0.26692(6) 0.61974(3) 0.61114(2) 0.01135(7) Uani 1 1 d . . . . .
O13 O 0.2272(2) 0.01579(9) 0.74613(5) 0.01344(16) Uani 1 1 d D . . . .
O12 O 0.1467(2) 0.30781(10) 0.76757(5) 0.01485(17) Uani 1 1 d D . . . .
O14 O 0.5801(2) 0.02740(11) 0.62809(6) 0.01767(19) Uani 1 1 d D . . . .
O9 O 0.3876(2) 0.73603(10) 0.64680(6) 0.0187(2) Uani 1 1 d . . . . .
O1 O 0.3832(2) 0.29591(10) 0.58173(5) 0.01681(19) Uani 1 1 d . . . . .
O10 O -0.01136(19) 0.62240(12) 0.60107(6) 0.01852(18) Uani 1 1 d . . . . .
N7 N 0.3413(2) 0.48532(11) 0.65943(6) 0.01234(18) Uani 1 1 d D . . . .
C3 C 0.2847(2) 0.25162(11) 0.70737(6) 0.01067(17) Uani 1 1 d . . . . .
H3 H 0.4704 0.2453 0.7190 0.013 Uiso 1 1 calc R . . . .
C4 C 0.1816(2) 0.10818(12) 0.68696(6) 0.01149(18) Uani 1 1 d . . . . .
H4 H -0.0063 0.1149 0.6788 0.014 Uiso 1 1 calc R . . . .
C5 C 0.3109(3) 0.05489(12) 0.61780(7) 0.0141(2) Uani 1 1 d . . . . .
H5 H 0.2238 -0.0308 0.6022 0.017 Uiso 1 1 calc R . . . .
C11 C 0.4088(3) 0.60184(14) 0.52493(7) 0.0157(2) Uani 1 1 d . . . . .
H11A H 0.3809 0.6854 0.4975 0.024 Uiso 1 1 calc GR . . . .
H11B H 0.3306 0.5246 0.5002 0.024 Uiso 1 1 calc GR . . . .
H11C H 0.5922 0.5857 0.5301 0.024 Uiso 1 1 calc GR . . . .
C6 C 0.2826(4) 0.16396(13) 0.55920(7) 0.0198(3) Uani 1 1 d . . . . .
H6A H 0.3745 0.1335 0.5162 0.024 Uiso 1 1 calc R . . . .
H6B H 0.1002 0.1740 0.5468 0.024 Uiso 1 1 calc R . . . .
C2 C 0.2455(3) 0.34889(11) 0.64281(6) 0.01205(18) Uani 1 1 d . . . . .
H2 H 0.0597 0.3544 0.6313 0.014 Uiso 1 1 calc R . . . .
H14 H 0.586(5) -0.0479(18) 0.6505(11) 0.014 Uiso 1 1 d DR . . . .
H12 H 0.121(4) 0.243(2) 0.7948(11) 0.014 Uiso 1 1 d DR . . . .
H13 H 0.117(4) -0.0475(19) 0.7394(11) 0.014 Uiso 1 1 d DR . . . .
H7 H 0.485(4) 0.493(2) 0.6857(10) 0.014 Uiso 1 1 d DR . . . .


_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
S8 O9 1.4377(11) . ?
S8 O10 1.4427(10) . ?
S8 N7 1.6155(11) . ?
S8 C11 1.7597(13) . ?
O13 C4 1.4273(14) . ?
O13 H13 0.841(17) . ?
O12 C3 1.4250(14) . ?
O12 H12 0.808(17) . ?
O14 C5 1.4214(17) . ?
O14 H14 0.834(17) . ?
O1 C6 1.4312(16) . ?
O1 C2 1.4258(16) . ?
N7 C2 1.4334(16) . ?
N7 H7 0.888(17) . ?
C3 H3 0.9800 . ?
C3 C4 1.5240(16) . ?
C3 C2 1.5283(15) . ?
C4 H4 0.9800 . ?
C4 C5 1.5283(17) . ?
C5 H5 0.9800 . ?
C5 C6 1.5136(17) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C2 H2 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
O9 S8 O10 118.23(7) . . ?
O9 S8 N7 105.46(6) . . ?
O9 S8 C11 108.16(7) . . ?
O10 S8 N7 108.66(6) . . ?
O10 S8 C11 107.21(6) . . ?
N7 S8 C11 108.87(6) . . ?
C4 O13 H13 103.1(14) . . ?
C3 O12 H12 106.2(15) . . ?
C5 O14 H14 105.4(17) . . ?
C2 O1 C6 111.53(11) . . ?
S8 N7 H7 115.8(13) . . ?
C2 N7 S8 122.13(8) . . ?
C2 N7 H7 118.4(13) . . ?
O12 C3 H3 109.7 . . ?
O12 C3 C4 111.25(9) . . ?
O12 C3 C2 108.14(9) . . ?
C4 C3 H3 109.7 . . ?
C4 C3 C2 108.32(9) . . ?
C2 C3 H3 109.7 . . ?
O13 C4 C3 108.42(9) . . ?
O13 C4 H4 108.7 . . ?
O13 C4 C5 111.11(10) . . ?
C3 C4 H4 108.7 . . ?
C3 C4 C5 111.00(9) . . ?
C5 C4 H4 108.7 . . ?
O14 C5 C4 111.95(10) . . ?
O14 C5 H5 109.1 . . ?
O14 C5 C6 108.54(11) . . ?
C4 C5 H5 109.1 . . ?
C6 C5 C4 108.90(10) . . ?
C6 C5 H5 109.1 . . ?
S8 C11 H11A 109.5 . . ?
S8 C11 H11B 109.5 . . ?
S8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O1 C6 C5 111.76(10) . . ?
O1 C6 H6A 109.3 . . ?
O1 C6 H6B 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
O1 C2 N7 108.99(10) . . ?
O1 C2 C3 109.48(9) . . ?
O1 C2 H2 109.4 . . ?
N7 C2 C3 110.30(9) . . ?
N7 C2 H2 109.4 . . ?
C3 C2 H2 109.4 . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 0 0 0.3500 -1.0002 -0.0000 0.0001 -0.0130 0.0654 0.1209
1 0 0 0.3462 1.0002 0.0000 -0.0001 0.0130 -0.0654 -0.1209
0 -1 -1 0.0290 0.0001 -0.9995 -1.0001 -0.0159 0.0711 -0.0402
0 1 1 0.0324 -0.0001 0.9995 1.0001 0.0159 -0.0711 0.0402
0 1 -1 0.0365 -0.0001 0.9999 -1.0003 0.0757 -0.0262 0.0223
0 -1 1 0.0345 0.0001 -0.9999 1.0003 -0.0757 0.0262 -0.0223
0 0 -1 0.0300 0.0000 0.0002 -1.0002 0.0299 0.0224 -0.0089
0 0 1 0.0413 -0.0000 -0.0002 1.0002 -0.0299 -0.0224 0.0089
2 5 -5 0.2116 2.0001 4.9994 -5.0016 0.4047 -0.2618 -0.1300

_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol/diethyl ether'
####################################################################### 
# 
# 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_kja2r-m
_database_code_depnum_ccdc_archive 'CCDC 1029228'
_audit_update_record             
;
2015-04-16 deposited with the CCDC.
2015-05-12 downloaded from the CCDC.
;
_audit_creation_date             2015-04-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H28 O5'
_chemical_formula_sum            'C26 H28 O5'
_chemical_formula_weight         420.48
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   4.7090(9)
_cell_length_b                   38.306(8)
_cell_length_c                   11.942(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.36(3)
_cell_angle_gamma                90
_cell_volume                     2154.1(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1484
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      18.2
_cell_measurement_theta_min      2.04
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.505
_exptl_crystal_size_mid          0.022
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10557
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        26.550
_diffrn_reflns_theta_max         26.550
_diffrn_reflns_theta_min         1.063
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  ?
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.968
_reflns_Friedel_fraction_full    0.984
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                7284
_reflns_number_total             8786
_reflns_special_details          
;
 Data were collected in two phi scans on the same crystal 
in different orientations and merged in XPREP.

 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details 
;
 Flack x determined using 3136 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.1(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         8786
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0840
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0932P)²+3.6517P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2101
_refine_ls_wR_factor_ref         0.2231
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Sof: C25(0.5) H25(0.5) C23(0.5) H23(0.5) C24(0.5) H24(0.5) C22(0.5)
 H22(0.5) C26(0.5) H26(0.5) C19(0.5) H19(0.5) C18(0.5) H18(0.5) C27(0.5)
 H27(0.5) C21(0.5) H21(0.5) C20(0.5) H20(0.5)
 Fixed Uiso: H2(0.028) H67A(0.044) H67B(0.044) H54(0.03) H52(0.027) H5(0.028)
 H4(0.031) H57A(0.037) H57B(0.037) H80(0.046) H77(0.044) H29A(0.047)
 H29B(0.047) H53(0.032) H55(0.028) H3(0.035) H69(0.049) H6A(0.038) H6B(0.038)
 H59A(0.053) H59B(0.053) H70(0.077) H14(0.056) H65(0.079) H71(0.077) H79(0.064)
 H61(0.061) H25(0.058) H33(0.074) H73(0.057) H81(0.061) H72(0.075) H31(0.059)
 H63(0.065) H23(0.04) H16A(0.063) H16B(0.063) H8A(0.058) H8B(0.058) H64(0.065)
 H12(0.071) H35(0.075) H11(0.075) H13(0.082) H75A(0.078) H75B(0.078) H78(0.075)
 H24(0.06) H34(0.081) H10(0.074) H32(0.077) H22(0.047) H62(0.104) H26(0.054)
 H19(0.042) H18(0.038) H27(0.037) H21(0.052) H20(0.051) H003(0.051) H56(0.051)
 Fixed X: H2(1.0736) H67A(0.2058) H67B(0.2817) H54(0.6725) H52(0.5866)
 H5(1.0073) H4(1.1517) H57A(0.1146) H57B(0.014) H80(0.3826) H77(0.1197)
 H29A(0.9414) H29B(1.1615) H53(0.146) H55(0.5214) H3(0.6201) H69(0.5639)
 H6A(0.5996) H6B(0.4953) H59A(-0.1077) H59B(0.0014) H70(0.9051) H14(0.9499)
 H65(-0.0461) H71(1.1193) H79(0.043) H61(0.4433) H25(1.6166) H33(0.55)
 H73(0.6515) H81(0.5762) H72(0.9896) H31(0.5834) H63(0.4503) H23(1.0331)
 H16A(0.6672) H16B(0.7551) H8A(0.384) H8B(0.5025) H64(0.1227) H12(0.9856)
 H35(1.053) H11(0.6444) H13(1.132) H75A(0.4983) H75B(0.685) H78(-0.0875)
 H24(1.3987) H34(0.8684) H10(0.4626) H32(0.4069) H22(1.2111) H62(0.6095)
 H26(1.4348) H19(1.265) H18(0.943) H27(1.0765) H21(1.4666) H20(1.5452)
 Fixed Y: H2(0.552) H67A(0.3559) H67B(0.3501) H54(0.4129) H52(0.4492)
 H5(0.5408) H4(0.5906) H57A(0.4488) H57B(0.4703) H80(0.2989) H77(0.3323)
 H29A(0.6044) H29B(0.6255) H53(0.4094) H55(0.4629) H3(0.591) H69(0.3364)
 H6A(0.5511) H6B(0.5296) H59A(0.5181) H59B(0.4952) H70(0.2943) H14(0.4435)
 H65(0.5413) H71(0.262) H79(0.2668) H61(0.5579) H25(0.7336) H33(0.7414)
 H73(0.3126) H81(0.3489) H72(0.2707) H31(0.6677) H63(0.6258) H23(0.669)
 H16A(0.6446) H16B(0.6515) H8A(0.4818) H8B(0.5047) H64(0.5922) H12(0.3755)
 H35(0.6565) H11(0.4083) H13(0.3927) H75A(0.3974) H75B(0.3749) H78(0.2838)
 H24(0.7127) H34(0.7095) H10(0.4587) H32(0.7209) H22(0.6982) H62(0.6083)
 H26(0.7243) H19(0.6922) H18(0.6551) H27(0.6817) H21(0.7407) H20(0.7318)
 Fixed Z: H2(0.843) H67A(0.3969) H67B(0.5268) H54(0.6408) H52(0.4249)
 H5(0.5333) H4(0.6325) H57A(0.3498) H57B(0.458) H80(1.072) H77(0.7111)
 H29A(0.4115) H29B(0.4894) H53(0.5228) H55(0.7359) H3(0.7503) H69(0.2536)
 H6A(0.9218) H6B(0.8135) H59A(0.334) H59B(0.2304) H70(0.2068) H14(0.9075)
 H65(0.0916) H71(0.3501) H79(0.975) H61(0.3612) H25(0.8757) H33(0.3205)
 H73(0.5806) H81(0.9925) H72(0.5378) H31(0.5619) H63(0.1013) H23(1.0228)
 H16A(0.8736) H16B(0.7457) H8A(0.9401) H8B(1.043) H64(0.01) H12(1.1679)
 H35(0.2822) H11(1.2622) H13(0.9895) H75A(0.8539) H75B(0.7687) H78(0.7952)
 H24(1.0448) H34(0.2136) H10(1.1798) H32(0.4921) H22(0.7285) H62(0.2775)
 H26(0.7137) H19(1.1163) H18(1.0217) H27(0.6853) H21(0.8379) H20(1.014)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.9629(9) 0.52947(10) 0.6967(4) 0.0224(9) Uani 1 1 d . . . . .
O56 O 0.1105(9) 0.45798(11) 0.6942(4) 0.0263(10) Uani 1 1 d D . . . .
O003 O 0.6013(9) 0.54443(11) 0.5733(4) 0.0268(10) Uani 1 1 d D . . . .
O51 O 0.4799(9) 0.47245(10) 0.5702(4) 0.0231(9) Uani 1 1 d . . . . .
O66 O 0.5006(10) 0.38888(11) 0.4555(4) 0.0342(11) Uani 1 1 d . . . . .
O7 O 0.7661(10) 0.50332(13) 0.9113(4) 0.0334(11) Uani 1 1 d . . . . .
O28 O 0.8041(10) 0.61207(11) 0.5675(4) 0.0319(11) Uani 1 1 d . . . . .
O74 O 0.3314(10) 0.39126(12) 0.7087(4) 0.0347(11) Uani 1 1 d . . . . .
O15 O 0.9703(11) 0.61191(12) 0.8180(4) 0.0347(11) Uani 1 1 d . . . . .
O58 O 0.2709(10) 0.49699(13) 0.3579(4) 0.0346(11) Uani 1 1 d . . . . .
C2 C 0.8996(13) 0.55055(15) 0.7948(5) 0.0233(12) Uani 1 1 d . . . . .
H2 H 1.0736 0.5520 0.8430 0.028 Uiso 1 1 calc R . . . .
C68 C 0.5757(15) 0.32869(16) 0.4213(6) 0.0306(15) Uani 1 1 d . . . . .
C67 C 0.3625(16) 0.35557(17) 0.4525(7) 0.0365(17) Uani 1 1 d . . . . .
H67A H 0.2058 0.3559 0.3969 0.044 Uiso 1 1 calc R . . . .
H67B H 0.2817 0.3501 0.5268 0.044 Uiso 1 1 calc R . . . .
C54 C 0.4626(13) 0.41683(16) 0.6403(6) 0.0249(13) Uani 1 1 d . . . . .
H54 H 0.6725 0.4129 0.6408 0.030 Uiso 1 1 calc R . . . .
C52 C 0.4151(13) 0.45059(16) 0.4737(5) 0.0224(12) Uani 1 1 d . . . . .
H52 H 0.5866 0.4492 0.4249 0.027 Uiso 1 1 calc R . . . .
C60 C 0.1774(15) 0.54446(19) 0.2345(6) 0.0317(14) Uani 1 1 d . . . . .
C5 C 0.8868(13) 0.54793(16) 0.5981(5) 0.0229(12) Uani 1 1 d . . . . .
H5 H 1.0073 0.5408 0.5333 0.028 Uiso 1 1 calc R . . . .
C4 C 0.9426(14) 0.58606(15) 0.6315(6) 0.0259(13) Uani 1 1 d . . . . .
H4 H 1.1517 0.5906 0.6325 0.031 Uiso 1 1 calc R . . . .
C57 C 0.1768(14) 0.46552(17) 0.4082(6) 0.0308(15) Uani 1 1 d . . . . .
H57A H 0.1146 0.4488 0.3498 0.037 Uiso 1 1 calc R . . . .
H57B H 0.0140 0.4703 0.4580 0.037 Uiso 1 1 calc R . . . .
C80 C 0.3249(17) 0.30591(18) 0.9990(7) 0.0387(17) Uani 1 1 d . . . . .
H80 H 0.3826 0.2989 1.0720 0.046 Uiso 1 1 calc R . . . .
C77 C 0.1717(17) 0.32605(18) 0.7855(7) 0.0369(16) Uani 1 1 d . . . . .
H77 H 0.1197 0.3323 0.7111 0.044 Uiso 1 1 calc R . . . .
C29 C 0.9580(18) 0.62252(19) 0.4704(7) 0.0393(17) Uani 1 1 d . . . . .
H29A H 0.9414 0.6044 0.4115 0.047 Uiso 1 1 calc R . . . .
H29B H 1.1615 0.6255 0.4894 0.047 Uiso 1 1 calc R . . . .
C53 C 0.3548(13) 0.41417(15) 0.5232(6) 0.0267(14) Uani 1 1 d . . . . .
H53 H 0.1460 0.4094 0.5228 0.032 Uiso 1 1 calc R . . . .
C76 C 0.3666(17) 0.3459(2) 0.8435(7) 0.0385(18) Uani 1 1 d . . . . .
C55 C 0.4022(13) 0.45502(15) 0.6710(5) 0.0230(12) Uani 1 1 d . . . . .
H55 H 0.5214 0.4629 0.7359 0.028 Uiso 1 1 calc R . . . .
C3 C 0.8298(14) 0.58694(16) 0.7504(6) 0.0291(14) Uani 1 1 d . . . . .
H3 H 0.6201 0.5910 0.7503 0.035 Uiso 1 1 calc R . . . .
C69 C 0.6517(18) 0.32299(19) 0.3112(7) 0.0409(18) Uani 1 1 d . . . . .
H69 H 0.5639 0.3364 0.2536 0.049 Uiso 1 1 calc R . . . .
C30 C 0.8360(18) 0.65684(18) 0.4279(7) 0.0393(18) Uani 1 1 d . . . . .
C6 C 0.6605(15) 0.53470(18) 0.8625(6) 0.0319(15) Uani 1 1 d . . . . .
H6A H 0.5996 0.5511 0.9218 0.038 Uiso 1 1 calc R . . . .
H6B H 0.4953 0.5296 0.8135 0.038 Uiso 1 1 calc R . . . .
C59 C 0.0608(17) 0.5121(2) 0.2888(7) 0.0444(19) Uani 1 1 d . . . . .
H59A H -0.1077 0.5181 0.3340 0.053 Uiso 1 1 calc R . . . .
H59B H 0.0014 0.4952 0.2304 0.053 Uiso 1 1 calc R . . . .
C17 C 1.0382(16) 0.67173(17) 0.8584(7) 0.0352(16) Uani 1 1 d . . . . .
C70 C 0.854(2) 0.2981(3) 0.2828(10) 0.064(3) Uani 1 1 d . . . . .
H70 H 0.9051 0.2943 0.2068 0.077 Uiso 1 1 calc R . . . .
C14 C 0.886(2) 0.4364(2) 0.9792(7) 0.046(2) Uani 1 1 d . . . . .
H14 H 0.9499 0.4435 0.9075 0.056 Uiso 1 1 calc R . . . .
C65 C 0.089(3) 0.5551(3) 0.1312(8) 0.066(3) Uani 1 1 d . . . . .
H65 H -0.0461 0.5413 0.0916 0.079 Uiso 1 1 calc R . . . .
C71 C 0.9795(19) 0.2789(2) 0.3679(12) 0.064(3) Uani 1 1 d . . . . .
H71 H 1.1193 0.2620 0.3501 0.077 Uiso 1 1 calc R . . . .
C79 C 0.127(2) 0.2868(2) 0.9418(8) 0.053(2) Uani 1 1 d . . . . .
H79 H 0.0430 0.2668 0.9750 0.064 Uiso 1 1 calc R . . . .
C9 C 0.6847(18) 0.4556(2) 1.0352(6) 0.0403(18) Uani 1 1 d . . . . .
C61 C 0.375(2) 0.5645(2) 0.2893(8) 0.051(2) Uani 1 1 d . . . . .
H61 H 0.4433 0.5579 0.3612 0.061 Uiso 1 1 calc R . . . .
C25 C 1.456(6) 0.7188(11) 0.870(3) 0.048(7) Uani 0.5 1 d . . P A 1
H25 H 1.6166 0.7336 0.8757 0.058 Uiso 0.5 1 calc R . P A 1
C33 C 0.622(2) 0.7198(2) 0.3480(10) 0.062(3) Uani 1 1 d . . . . .
H33 H 0.5500 0.7414 0.3205 0.074 Uiso 1 1 calc R . . . .
C73 C 0.7035(18) 0.3089(2) 0.5048(8) 0.047(2) Uani 1 1 d . . . . .
H73 H 0.6515 0.3126 0.5806 0.057 Uiso 1 1 calc R . . . .
C81 C 0.4421(19) 0.3355(2) 0.9511(8) 0.051(2) Uani 1 1 d . . . . .
H81 H 0.5762 0.3489 0.9925 0.061 Uiso 1 1 calc R . . . .
C72 C 0.9037(19) 0.2841(2) 0.4799(11) 0.062(3) Uani 1 1 d . . . . .
H72 H 0.9896 0.2707 0.5378 0.075 Uiso 1 1 calc R . . . .
C31 C 0.6433(19) 0.67608(19) 0.4909(8) 0.049(2) Uani 1 1 d . . . . .
H31 H 0.5834 0.6677 0.5619 0.059 Uiso 1 1 calc R . . . .
C63 C 0.380(2) 0.6050(2) 0.1346(9) 0.054(2) Uani 1 1 d . . . . .
H63 H 0.4503 0.6258 0.1013 0.065 Uiso 1 1 calc R . . . .
C23 C 1.118(5) 0.6798(6) 0.9597(19) 0.033(4) Uani 0.5 1 d . . P A 1
H23 H 1.0331 0.6690 1.0228 0.040 Uiso 0.5 1 calc R . P A 1
C16 C 0.829(2) 0.6454(2) 0.8210(9) 0.053(2) Uani 1 1 d . . . . .
H16A H 0.6672 0.6446 0.8736 0.063 Uiso 1 1 calc R . . . .
H16B H 0.7551 0.6515 0.7457 0.063 Uiso 1 1 calc R . . . .
C8 C 0.5564(19) 0.4880(2) 0.9837(7) 0.049(2) Uani 1 1 d . . . . .
H8A H 0.3840 0.4818 0.9401 0.058 Uiso 1 1 calc R . . . .
H8B H 0.5025 0.5047 1.0430 0.058 Uiso 1 1 calc R . . . .
C64 C 0.190(2) 0.5854(2) 0.0820(7) 0.054(2) Uani 1 1 d . . . . .
H64 H 0.1227 0.5922 0.0100 0.065 Uiso 1 1 calc R . . . .
C12 C 0.908(2) 0.3959(3) 1.1343(8) 0.059(3) Uani 1 1 d . . . . .
H12 H 0.9856 0.3755 1.1679 0.071 Uiso 1 1 calc R . . . .
C35 C 0.920(3) 0.6694(2) 0.3255(9) 0.062(3) Uani 1 1 d . . . . .
H35 H 1.0530 0.6565 0.2822 0.075 Uiso 1 1 calc R . . . .
C11 C 0.707(3) 0.4153(2) 1.1902(7) 0.062(3) Uani 1 1 d . . . . .
H11 H 0.6444 0.4083 1.2622 0.075 Uiso 1 1 calc R . . . .
C13 C 0.996(3) 0.4063(3) 1.0285(10) 0.068(3) Uani 1 1 d . . . . .
H13 H 1.1320 0.3927 0.9895 0.082 Uiso 1 1 calc R . . . .
C75 C 0.489(2) 0.3794(3) 0.7947(8) 0.065(3) Uani 1 1 d . . . . .
H75A H 0.4983 0.3974 0.8539 0.078 Uiso 1 1 calc R . . . .
H75B H 0.6850 0.3749 0.7687 0.078 Uiso 1 1 calc R . . . .
C78 C 0.050(3) 0.2969(2) 0.8353(8) 0.062(3) Uani 1 1 d . . . . .
H78 H -0.0875 0.2838 0.7952 0.075 Uiso 1 1 calc R . . . .
C24 C 1.336(5) 0.7051(6) 0.973(2) 0.050(4) Uani 0.5 1 d . . P A 1
H24 H 1.3987 0.7127 1.0448 0.060 Uiso 0.5 1 calc R . P A 1
C34 C 0.811(3) 0.7010(3) 0.2848(9) 0.068(3) Uani 1 1 d . . . . .
H34 H 0.8684 0.7095 0.2136 0.081 Uiso 1 1 calc R . . . .
C10 C 0.599(3) 0.4451(3) 1.1407(7) 0.062(3) Uani 1 1 d . . . . .
H10 H 0.4626 0.4587 1.1798 0.074 Uiso 1 1 calc R . . . .
C32 C 0.538(3) 0.7078(2) 0.4491(10) 0.064(3) Uani 1 1 d . . . . .
H32 H 0.4069 0.7209 0.4921 0.077 Uiso 1 1 calc R . . . .
C22 C 1.206(4) 0.6969(5) 0.8079(18) 0.039(3) Uani 0.5 1 d . . P A 2
H22 H 1.2111 0.6982 0.7285 0.047 Uiso 0.5 1 calc R . P A 2
C62 C 0.473(3) 0.5945(3) 0.2391(12) 0.087(5) Uani 1 1 d . . . . .
H62 H 0.6095 0.6083 0.2775 0.104 Uiso 1 1 calc R . . . .
C26 C 1.360(3) 0.7122(4) 0.7762(19) 0.045(4) Uani 0.5 1 d . . P A 1
H26 H 1.4348 0.7243 0.7137 0.054 Uiso 0.5 1 calc R . P A 1
C19 C 1.246(3) 0.6934(4) 1.0371(16) 0.035(3) Uani 0.5 1 d . . P A 2
H19 H 1.2650 0.6922 1.1163 0.042 Uiso 0.5 1 calc R . P A 2
C18 C 1.058(5) 0.6708(5) 0.9805(18) 0.032(4) Uani 0.5 1 d . . P A 2
H18 H 0.9430 0.6551 1.0217 0.038 Uiso 0.5 1 calc R . P A 2
C27 C 1.145(3) 0.6875(4) 0.7579(16) 0.031(3) Uani 0.5 1 d . . P A 1
H27 H 1.0765 0.6817 0.6853 0.037 Uiso 0.5 1 calc R . P A 1
C21 C 1.378(6) 0.7216(10) 0.874(3) 0.043(7) Uani 0.5 1 d . . P A 2
H21 H 1.4666 0.7407 0.8379 0.052 Uiso 0.5 1 calc R . P A 2
C20 C 1.409(4) 0.7179(5) 0.9756(18) 0.042(4) Uani 0.5 1 d . . P A 2
H20 H 1.5452 0.7318 1.0140 0.051 Uiso 0.5 1 calc R . P A 2
H003 H 0.58(2) 0.5220(8) 0.572(8) 0.051 Uiso 1 1 d DR . . . .
H56 H 0.10(2) 0.4797(9) 0.707(8) 0.051 Uiso 1 1 d DR . . . .


_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
O1 C2 1.455(7) . ?
O1 C5 1.418(7) . ?
O56 C55 1.407(8) . ?
O56 H56 0.85(3) . ?
O003 C5 1.381(8) . ?
O003 H003 0.86(3) . ?
O51 C52 1.455(7) . ?
O51 C55 1.427(7) . ?
O66 C67 1.433(7) . ?
O66 C53 1.439(7) . ?
O7 C6 1.424(8) . ?
O7 C8 1.442(9) . ?
O28 C4 1.413(7) . ?
O28 C29 1.429(9) . ?
O74 C54 1.419(7) . ?
O74 C75 1.344(10) . ?
O15 C3 1.413(8) . ?
O15 C16 1.446(8) . ?
O58 C57 1.419(8) . ?
O58 C59 1.409(9) . ?
C2 H2 1.0000 . ?
C2 C3 1.526(8) . ?
C2 C6 1.518(10) . ?
C68 C67 1.487(10) . ?
C68 C69 1.383(11) . ?
C68 C73 1.387(11) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C54 H54 1.0000 . ?
C54 C53 1.487(10) . ?
C54 C55 1.535(8) . ?
C52 H52 1.0000 . ?
C52 C57 1.478(9) . ?
C52 C53 1.542(8) . ?
C60 C59 1.505(11) . ?
C60 C65 1.361(11) . ?
C60 C61 1.370(11) . ?
C5 H5 1.0000 . ?
C5 C4 1.537(8) . ?
C4 H4 1.0000 . ?
C4 C3 1.519(10) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C80 H80 0.9500 . ?
C80 C79 1.365(13) . ?
C80 C81 1.387(11) . ?
C77 H77 0.9500 . ?
C77 C76 1.376(11) . ?
C77 C78 1.389(11) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.520(10) . ?
C53 H53 1.0000 . ?
C76 C81 1.389(11) . ?
C76 C75 1.523(11) . ?
C55 H55 1.0000 . ?
C3 H3 1.0000 . ?
C69 H69 0.9500 . ?
C69 C70 1.393(13) . ?
C30 C31 1.393(13) . ?
C30 C35 1.374(13) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C17 C23 1.30(2) . ?
C17 C16 1.477(11) . ?
C17 C22 1.39(2) . ?
C17 C18 1.46(2) . ?
C17 C27 1.439(19) . ?
C70 H70 0.9500 . ?
C70 C71 1.382(17) . ?
C14 H14 0.9500 . ?
C14 C9 1.379(13) . ?
C14 C13 1.392(14) . ?
C65 H65 0.9500 . ?
C65 C64 1.389(14) . ?
C71 H71 0.9500 . ?
C71 C72 1.402(17) . ?
C79 H79 0.9500 . ?
C79 C78 1.374(13) . ?
C9 C8 1.507(12) . ?
C9 C10 1.386(11) . ?
C61 H61 0.9500 . ?
C61 C62 1.375(13) . ?
C25 H25 0.9500 . ?
C25 C24 1.45(5) . ?
C25 C26 1.23(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.375(17) . ?
C33 C32 1.355(16) . ?
C73 H73 0.9500 . ?
C73 C72 1.371(14) . ?
C81 H81 0.9500 . ?
C72 H72 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.403(11) . ?
C63 H63 0.9500 . ?
C63 C64 1.323(14) . ?
C63 C62 1.381(14) . ?
C23 H23 0.9500 . ?
C23 C24 1.42(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C64 H64 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.378(16) . ?
C12 C13 1.389(14) . ?
C35 H35 0.9500 . ?
C35 C34 1.403(13) . ?
C11 H11 0.9500 . ?
C11 C10 1.382(16) . ?
C13 H13 0.9500 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C78 H78 0.9500 . ?
C24 H24 0.9500 . ?
C34 H34 0.9500 . ?
C10 H10 0.9500 . ?
C32 H32 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.47(4) . ?
C62 H62 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.40(2) . ?
C19 H19 0.9500 . ?
C19 C18 1.41(2) . ?
C19 C20 1.42(2) . ?
C18 H18 0.9500 . ?
C27 H27 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.23(4) . ?
C20 H20 0.9500 . ?

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
C5 O1 C2 109.9(4) . . ?
C55 O56 H56 100(7) . . ?
C5 O003 H003 102(7) . . ?
C55 O51 C52 110.2(4) . . ?
C67 O66 C53 113.3(5) . . ?
C6 O7 C8 110.5(6) . . ?
C4 O28 C29 113.7(5) . . ?
C75 O74 C54 115.7(6) . . ?
C3 O15 C16 113.7(5) . . ?
C59 O58 C57 112.1(5) . . ?
O1 C2 H2 108.8 . . ?
O1 C2 C3 105.8(5) . . ?
O1 C2 C6 111.3(5) . . ?
C3 C2 H2 108.8 . . ?
C6 C2 H2 108.8 . . ?
C6 C2 C3 113.1(5) . . ?
C69 C68 C67 121.8(7) . . ?
C69 C68 C73 118.9(8) . . ?
C73 C68 C67 119.3(7) . . ?
O66 C67 C68 108.4(6) . . ?
O66 C67 H67A 110.0 . . ?
O66 C67 H67B 110.0 . . ?
C68 C67 H67A 110.0 . . ?
C68 C67 H67B 110.0 . . ?
H67A C67 H67B 108.4 . . ?
O74 C54 H54 109.1 . . ?
O74 C54 C53 110.3(5) . . ?
O74 C54 C55 116.0(5) . . ?
C53 C54 H54 109.1 . . ?
C53 C54 C55 103.2(5) . . ?
C55 C54 H54 109.1 . . ?
O51 C52 H52 109.0 . . ?
O51 C52 C57 110.5(5) . . ?
O51 C52 C53 104.8(5) . . ?
C57 C52 H52 109.0 . . ?
C57 C52 C53 114.3(5) . . ?
C53 C52 H52 109.0 . . ?
C65 C60 C59 121.7(7) . . ?
C65 C60 C61 117.9(8) . . ?
C61 C60 C59 120.4(7) . . ?
O1 C5 H5 111.4 . . ?
O1 C5 C4 102.5(5) . . ?
O003 C5 O1 111.7(5) . . ?
O003 C5 H5 111.4 . . ?
O003 C5 C4 108.2(5) . . ?
C4 C5 H5 111.4 . . ?
O28 C4 C5 116.9(5) . . ?
O28 C4 H4 109.6 . . ?
O28 C4 C3 109.1(5) . . ?
C5 C4 H4 109.6 . . ?
C3 C4 C5 101.8(5) . . ?
C3 C4 H4 109.6 . . ?
O58 C57 C52 108.3(5) . . ?
O58 C57 H57A 110.0 . . ?
O58 C57 H57B 110.0 . . ?
C52 C57 H57A 110.0 . . ?
C52 C57 H57B 110.0 . . ?
H57A C57 H57B 108.4 . . ?
C79 C80 H80 119.9 . . ?
C79 C80 C81 120.2(8) . . ?
C81 C80 H80 119.9 . . ?
C76 C77 H77 119.9 . . ?
C76 C77 C78 120.2(7) . . ?
C78 C77 H77 119.9 . . ?
O28 C29 H29A 110.0 . . ?
O28 C29 H29B 110.0 . . ?
O28 C29 C30 108.7(7) . . ?
H29A C29 H29B 108.3 . . ?
C30 C29 H29A 110.0 . . ?
C30 C29 H29B 110.0 . . ?
O66 C53 C54 114.4(5) . . ?
O66 C53 C52 107.7(5) . . ?
O66 C53 H53 110.3 . . ?
C54 C53 C52 103.6(5) . . ?
C54 C53 H53 110.3 . . ?
C52 C53 H53 110.3 . . ?
C77 C76 C81 118.3(7) . . ?
C77 C76 C75 121.7(7) . . ?
C81 C76 C75 120.0(7) . . ?
O56 C55 O51 112.6(5) . . ?
O56 C55 C54 107.8(5) . . ?
O56 C55 H55 111.6 . . ?
O51 C55 C54 101.2(5) . . ?
O51 C55 H55 111.6 . . ?
C54 C55 H55 111.6 . . ?
O15 C3 C2 108.7(5) . . ?
O15 C3 C4 112.6(6) . . ?
O15 C3 H3 110.7 . . ?
C2 C3 H3 110.7 . . ?
C4 C3 C2 103.2(5) . . ?
C4 C3 H3 110.7 . . ?
C68 C69 H69 119.3 . . ?
C68 C69 C70 121.4(9) . . ?
C70 C69 H69 119.3 . . ?
C31 C30 C29 121.6(7) . . ?
C35 C30 C29 119.2(8) . . ?
C35 C30 C31 119.3(7) . . ?
O7 C6 C2 107.3(5) . . ?
O7 C6 H6A 110.3 . . ?
O7 C6 H6B 110.3 . . ?
C2 C6 H6A 110.3 . . ?
C2 C6 H6B 110.3 . . ?
H6A C6 H6B 108.5 . . ?
O58 C59 C60 109.5(6) . . ?
O58 C59 H59A 109.8 . . ?
O58 C59 H59B 109.8 . . ?
C60 C59 H59A 109.8 . . ?
C60 C59 H59B 109.8 . . ?
H59A C59 H59B 108.2 . . ?
C23 C17 C16 129.1(12) . . ?
C23 C17 C27 125.1(13) . . ?
C22 C17 C16 136.4(12) . . ?
C22 C17 C18 114.7(14) . . ?
C18 C17 C16 108.9(10) . . ?
C27 C17 C16 105.8(10) . . ?
C69 C70 H70 120.8 . . ?
C71 C70 C69 118.3(10) . . ?
C71 C70 H70 120.8 . . ?
C9 C14 H14 120.2 . . ?
C9 C14 C13 119.5(8) . . ?
C13 C14 H14 120.2 . . ?
C60 C65 H65 119.0 . . ?
C60 C65 C64 122.0(9) . . ?
C64 C65 H65 119.0 . . ?
C70 C71 H71 119.4 . . ?
C70 C71 C72 121.1(8) . . ?
C72 C71 H71 119.5 . . ?
C80 C79 H79 120.5 . . ?
C80 C79 C78 119.1(8) . . ?
C78 C79 H79 120.5 . . ?
C14 C9 C8 121.2(7) . . ?
C14 C9 C10 119.4(9) . . ?
C10 C9 C8 119.4(9) . . ?
C60 C61 H61 120.4 . . ?
C60 C61 C62 119.2(8) . . ?
C62 C61 H61 120.4 . . ?
C24 C25 H25 118.2 . . ?
C26 C25 H25 118.2 . . ?
C26 C25 C24 124(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.3(8) . . ?
C68 C73 H73 119.4 . . ?
C72 C73 C68 121.2(10) . . ?
C72 C73 H73 119.4 . . ?
C80 C81 C76 121.0(8) . . ?
C80 C81 H81 119.5 . . ?
C76 C81 H81 119.5 . . ?
C71 C72 H72 120.5 . . ?
C73 C72 C71 119.0(9) . . ?
C73 C72 H72 120.5 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.7(9) . . ?
C32 C31 H31 120.1 . . ?
C64 C63 H63 120.9 . . ?
C64 C63 C62 118.2(9) . . ?
C62 C63 H63 120.9 . . ?
C17 C23 H23 120.9 . . ?
C17 C23 C24 118(2) . . ?
C24 C23 H23 120.9 . . ?
O15 C16 C17 107.9(6) . . ?
O15 C16 H16A 110.1 . . ?
O15 C16 H16B 110.1 . . ?
C17 C16 H16A 110.1 . . ?
C17 C16 H16B 110.1 . . ?
H16A C16 H16B 108.4 . . ?
O7 C8 C9 107.8(7) . . ?
O7 C8 H8A 110.1 . . ?
O7 C8 H8B 110.1 . . ?
C9 C8 H8A 110.1 . . ?
C9 C8 H8B 110.1 . . ?
H8A C8 H8B 108.5 . . ?
C65 C64 H64 119.8 . . ?
C63 C64 C65 120.5(8) . . ?
C63 C64 H64 119.8 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.7(10) . . ?
C13 C12 H12 120.2 . . ?
C30 C35 H35 119.9 . . ?
C30 C35 C34 120.2(11) . . ?
C34 C35 H35 119.9 . . ?
C12 C11 H11 120.3 . . ?
C12 C11 C10 119.5(8) . . ?
C10 C11 H11 120.3 . . ?
C14 C13 H13 119.7 . . ?
C12 C13 C14 120.6(11) . . ?
C12 C13 H13 119.7 . . ?
O74 C75 C76 111.7(7) . . ?
O74 C75 H75A 109.3 . . ?
O74 C75 H75B 109.3 . . ?
C76 C75 H75A 109.3 . . ?
C76 C75 H75B 109.3 . . ?
H75A C75 H75B 107.9 . . ?
C77 C78 H78 119.4 . . ?
C79 C78 C77 121.1(8) . . ?
C79 C78 H78 119.4 . . ?
C25 C24 H24 122.1 . . ?
C23 C24 C25 116(2) . . ?
C23 C24 H24 122.1 . . ?
C33 C34 C35 120.0(10) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.3(10) . . ?
C11 C10 H10 119.4 . . ?
C33 C32 C31 120.5(11) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C17 C22 H22 119.2 . . ?
C17 C22 C21 122(2) . . ?
C21 C22 H22 119.2 . . ?
C61 C62 C63 122.2(10) . . ?
C61 C62 H62 118.9 . . ?
C63 C62 H62 118.9 . . ?
C25 C26 H26 118.6 . . ?
C25 C26 C27 123(2) . . ?
C27 C26 H26 118.6 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.9(19) . . ?
C20 C19 H19 120.1 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(17) . . ?
C19 C18 H18 120.0 . . ?
C17 C27 H27 122.9 . . ?
C26 C27 C17 114.2(17) . . ?
C26 C27 H27 122.9 . . ?
C22 C21 H21 119.4 . . ?
C20 C21 C22 121(3) . . ?
C20 C21 H21 119.4 . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 122(2) . . ?
C21 C20 H20 119.1 . . ?

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 C2 C3 O15 -135.5(5) . . . . ?
O1 C2 C3 C4 -15.8(6) . . . . ?
O1 C2 C6 O7 68.9(7) . . . . ?
O1 C5 C4 O28 -159.7(5) . . . . ?
O1 C5 C4 C3 -41.0(6) . . . . ?
O003 C5 C4 O28 -41.5(8) . . . . ?
O003 C5 C4 C3 77.1(6) . . . . ?
O51 C52 C57 O58 68.3(7) . . . . ?
O51 C52 C53 O66 -135.5(5) . . . . ?
O51 C52 C53 C54 -13.9(6) . . . . ?
O28 C4 C3 O15 -84.7(6) . . . . ?
O28 C4 C3 C2 158.3(5) . . . . ?
O28 C29 C30 C31 10.7(10) . . . . ?
O28 C29 C30 C35 -170.1(8) . . . . ?
O74 C54 C53 O66 -85.1(6) . . . . ?
O74 C54 C53 C52 158.0(5) . . . . ?
O74 C54 C55 O56 -43.5(7) . . . . ?
O74 C54 C55 O51 -161.9(5) . . . . ?
C2 O1 C5 O003 -83.2(6) . . . . ?
C2 O1 C5 C4 32.5(6) . . . . ?
C68 C69 C70 C71 -0.1(12) . . . . ?
C68 C73 C72 C71 0.1(12) . . . . ?
C67 O66 C53 C54 95.0(7) . . . . ?
C67 O66 C53 C52 -150.4(6) . . . . ?
C67 C68 C69 C70 179.2(7) . . . . ?
C67 C68 C73 C72 -179.2(7) . . . . ?
C54 O74 C75 C76 -164.8(7) . . . . ?
C52 O51 C55 O56 -81.3(6) . . . . ?
C52 O51 C55 C54 33.6(6) . . . . ?
C60 C65 C64 C63 0.5(18) . . . . ?
C60 C61 C62 C63 0(2) . . . . ?
C5 O1 C2 C3 -10.8(6) . . . . ?
C5 O1 C2 C6 112.4(5) . . . . ?
C5 C4 C3 O15 151.2(5) . . . . ?
C5 C4 C3 C2 34.2(6) . . . . ?
C4 O28 C29 C30 -163.9(6) . . . . ?
C57 O58 C59 C60 -177.8(6) . . . . ?
C57 C52 C53 O66 103.4(6) . . . . ?
C57 C52 C53 C54 -135.0(6) . . . . ?
C80 C79 C78 C77 0.1(16) . . . . ?
C77 C76 C81 C80 0.1(14) . . . . ?
C77 C76 C75 O74 17.1(15) . . . . ?
C29 O28 C4 C5 -87.2(7) . . . . ?
C29 O28 C4 C3 158.1(6) . . . . ?
C29 C30 C31 C32 179.3(8) . . . . ?
C29 C30 C35 C34 -179.8(9) . . . . ?
C53 O66 C67 C68 -157.8(6) . . . . ?
C53 C54 C55 O56 77.1(6) . . . . ?
C53 C54 C55 O51 -41.3(6) . . . . ?
C53 C52 C57 O58 -173.8(5) . . . . ?
C76 C77 C78 C79 -1.6(16) . . . . ?
C55 O51 C52 C57 110.5(5) . . . . ?
C55 O51 C52 C53 -13.1(6) . . . . ?
C55 C54 C53 O66 150.5(5) . . . . ?
C55 C54 C53 C52 33.5(6) . . . . ?
C3 O15 C16 C17 -160.3(7) . . . . ?
C3 C2 C6 O7 -172.2(5) . . . . ?
C69 C68 C67 O66 -81.3(8) . . . . ?
C69 C68 C73 C72 0.4(10) . . . . ?
C69 C70 C71 C72 0.6(13) . . . . ?
C30 C31 C32 C33 0.1(15) . . . . ?
C30 C35 C34 C33 0.8(16) . . . . ?
C6 O7 C8 C9 -178.2(6) . . . . ?
C6 C2 C3 O15 102.3(7) . . . . ?
C6 C2 C3 C4 -137.9(6) . . . . ?
C59 O58 C57 C52 176.8(7) . . . . ?
C59 C60 C65 C64 178.3(10) . . . . ?
C59 C60 C61 C62 -178.4(11) . . . . ?
C17 C23 C24 C25 -2(3) . . . . ?
C17 C22 C21 C20 10(4) . . . . ?
C70 C71 C72 C73 -0.6(13) . . . . ?
C14 C9 C8 O7 -29.9(10) . . . . ?
C14 C9 C10 C11 -1.2(14) . . . . ?
C65 C60 C59 O58 149.1(9) . . . . ?
C65 C60 C61 C62 0.7(15) . . . . ?
C79 C80 C81 C76 -1.6(14) . . . . ?
C9 C14 C13 C12 -1.2(15) . . . . ?
C61 C60 C59 O58 -31.9(11) . . . . ?
C61 C60 C65 C64 -0.8(16) . . . . ?
C25 C26 C27 C17 3(3) . . . . ?
C73 C68 C67 O66 98.3(8) . . . . ?
C73 C68 C69 C70 -0.4(10) . . . . ?
C81 C80 C79 C78 1.4(14) . . . . ?
C81 C76 C75 O74 -160.1(9) . . . . ?
C31 C30 C35 C34 -0.5(15) . . . . ?
C23 C17 C16 O15 -83.0(16) . . . . ?
C23 C17 C22 C21 -3(2) . . . . ?
C23 C17 C18 C19 -2(4) . . . . ?
C23 C17 C27 C26 3(2) . . . . ?
C16 O15 C3 C2 -152.7(7) . . . . ?
C16 O15 C3 C4 93.6(8) . . . . ?
C16 C17 C23 C24 176.9(14) . . . . ?
C16 C17 C22 C21 174.2(18) . . . . ?
C16 C17 C18 C19 179.3(16) . . . . ?
C16 C17 C27 C26 -176.8(11) . . . . ?
C8 O7 C6 C2 175.9(6) . . . . ?
C8 C9 C10 C11 178.9(9) . . . . ?
C64 C63 C62 C61 -0.1(19) . . . . ?
C12 C11 C10 C9 0.9(15) . . . . ?
C35 C30 C31 C32 0.1(13) . . . . ?
C11 C12 C13 C14 0.9(15) . . . . ?
C13 C14 C9 C8 -178.7(9) . . . . ?
C13 C14 C9 C10 1.3(13) . . . . ?
C13 C12 C11 C10 -0.7(14) . . . . ?
C75 O74 C54 C53 149.6(8) . . . . ?
C75 O74 C54 C55 -93.7(9) . . . . ?
C75 C76 C81 C80 177.4(9) . . . . ?
C78 C77 C76 C81 1.4(14) . . . . ?
C78 C77 C76 C75 -175.8(10) . . . . ?
C24 C25 C26 C27 -8(5) . . . . ?
C34 C33 C32 C31 0.2(16) . . . . ?
C10 C9 C8 O7 150.0(8) . . . . ?
C32 C33 C34 C35 -0.6(15) . . . . ?
C22 C17 C23 C24 -5(2) . . . . ?
C22 C17 C16 O15 100.4(13) . . . . ?
C22 C17 C18 C19 -3(2) . . . . ?
C22 C17 C27 C26 8.3(14) . . . . ?
C22 C21 C20 C19 -10(4) . . . . ?
C62 C63 C64 C65 -0.1(16) . . . . ?
C26 C25 C24 C23 7(5) . . . . ?
C18 C17 C23 C24 175(7) . . . . ?
C18 C17 C16 O15 -82.3(13) . . . . ?
C18 C17 C22 C21 -3(2) . . . . ?
C18 C17 C27 C26 1(3) . . . . ?
C18 C19 C20 C21 4(3) . . . . ?
C27 C17 C23 C24 -3(3) . . . . ?
C27 C17 C16 O15 96.6(10) . . . . ?
C27 C17 C22 C21 -179(3) . . . . ?
C27 C17 C18 C19 1(4) . . . . ?
C20 C19 C18 C17 3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_pp6-1
_database_code_depnum_ccdc_archive 'CCDC 1058601'
_audit_update_record             
;
2015-04-09 deposited with the CCDC.
2015-05-12 downloaded from the CCDC.
;
_audit_creation_date             2015-04-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C15 H32 N2 O6 S), H2 O'
_chemical_formula_sum            'C30 H66 N4 O13 S2'
_chemical_formula_weight         754.98
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   5.0940(10)
_cell_length_b                   12.212(2)
_cell_length_c                   30.472(6)
_cell_angle_alpha                96.75(3)
_cell_angle_beta                 94.01(3)
_cell_angle_gamma                92.39(3)
_cell_volume                     1875.5(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23752
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.252
_cell_measurement_theta_min      1.350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1353
_diffrn_reflns_av_unetI/netI     0.1850
_diffrn_reflns_Laue_measured_fraction_full 0.914
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            23752
_diffrn_reflns_point_group_measured_fraction_full 0.881
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.252
_diffrn_reflns_theta_min         1.350
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'π scans'
_diffrn_radiation_monochromator  'silicon double crystal'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.929
_reflns_Friedel_fraction_full    0.849
_reflns_Friedel_fraction_max     0.848
_reflns_number_gt                6746
_reflns_number_total             11954
_reflns_special_details          
;
 Data was limited to a single phi scan by the requirements
 for synchrotron radiation, resulting in low completeness 

 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.458
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.140
_refine_ls_abs_structure_details 
;
 Flack x determined using 2095 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.23(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     911
_refine_ls_number_reflns         11954
_refine_ls_number_restraints     160
_refine_ls_R_factor_all          0.1915
_refine_ls_R_factor_gt           0.1302
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.2000P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3225
_refine_ls_wR_factor_ref         0.3624
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger. 

A solution to the structure was found in P21 by forcing two of the unit 
cell angles to be 90; the reason for this was the observed similiarity 
of the pairs of molecules in the unit cell and the lack of data along 
the short axis, which could lead to a high level of inaccuracy in the 
unit cell parameters. A solution was found, but exhibited strong 
coorelations in the thermal elipsiods of the decyl chains (one chain 
becoming NPD, the other stretching to cover a wide area). The P1 
solution was selected as the superior solution. 
Strong RIGU restraints were still required for two of the decyl chains.
 Water hydrogens were located in the electron density map and fixed at
 0.86A and antibumping constraint of 1.2A. Other oxygen hydrogens were
 found in the electron denistry map but were refined as rotation OH 
groups (idealised tetrahedron, at 0.86A). The nitrogen hydrogens could
 not be found and were inserted in geometric positions, in an arrangement
 most similar to the other structures included in this paper, as amide
 hydrogens. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 H20E-O201
 0.86 with sigma of 0.01
 O201-H20F
 0.86 with sigma of 0.01
 O202-H20D
 0.86 with sigma of 0.01
 H20C-O202
 0.86 with sigma of 0.01
 H20F-H20E
 1.2 with sigma of 0.02
 H20C-H20D
 1.2 with sigma of 0.02
 O43_$1-H9
 2.4 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C75, N74, C76, C77, C78, C79, C80, C81, C82, C83, C84, N44, C45, C46, C47,
 C48, C21, C22, C20, C19, C18, C17, C16, C15, N14, S11, O13, S41, O42, C53, C54
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
4.a Ternary CH refined with riding coordinates:
 C62(H62), C65(H65), C64(H64), C63(H63), C32(H32), C33(H33), C34(H34),
 C35(H35), C4(H4), C5(H5), C2(H2), C3(H3), C94(H94), C93(H93), C92(H92),
 C95(H95)
4.b Secondary CH2 refined with riding coordinates:
 C76(H76A,H76B), C75(H75A,H75B), C78(H78A,H78B), C77(H77A,H77B), C83(H83A,
 H83B), C79(H79A,H79B), C80(H80A,H80B), C66(H66A,H66B), C82(H82A,H82B),
 C81(H81A,H81B), C48(H48A,H48B), C45(H45A,H45B), C47(H47A,H47B), C51(H51A,H51B),
  C49(H49A,H49B), C36(H36A,H36B), C53(H53A,H53B), C46(H46A,H46B), C50(H50A,
 H50B), C52(H52A,H52B), C19(H19A,H19B), C21(H21A,H21B), C23(H23A,H23B),
 C17(H17A,H17B), C18(H18A,H18B), C15(H15A,H15B), C20(H20A,H20B), C16(H16A,H16B),
  C6(H6A,H6B), C22(H22A,H22B), C109(H10A,H10B), C106(H10C,H10D), C111(H11A,
 H11B), C105(H10E,H10F), C107(H10G,H10H), C112(H11C,H11D), C96(H96A,H96B),
 C108(H10I,H10J), C110(H11H,H11I), C113(H11J,H11K)
4.c Aromatic/amide H refined with riding coordinates:
 N74(H74), N70(H70), N40(H40), N44(H44), N14(H14), N10(H10), N100(H100),
 N104(H104)
4.d Idealised Me refined as rotating group:
 C84(H84A,H84B,H84C), C54(H54A,H54B,H54C), C24(H24A,H24B,H24C), C114(H11E,H11F,
 H11G)
4.e Idealised tetrahedral OH refined as rotating group:
 O67(H67), O68(H68), O69(H69), O37(H37), O39(H39), O38(H38), O7(H7), O9(H9),
 O8(H8), O98(H98), O97(H97), O99(H99)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S71 S 0.7311(8) 0.3987(4) 0.30153(15) 0.0304(10) Uani 1 1 d . . . . .
O73 O 0.957(2) 0.3943(11) 0.2776(5) 0.041(3) Uani 1 1 d . . . . .
O67 O 1.344(3) 0.4647(12) 0.3984(5) 0.040(3) Uani 1 1 d . . . . .
H67 H 1.2695 0.4149 0.4095 0.059 Uiso 1 1 calc GR . . . .
O61 O 0.860(2) 0.6474(10) 0.3564(4) 0.034(3) Uani 1 1 d . . . . .
O68 O 1.514(3) 0.6670(13) 0.4471(4) 0.049(4) Uani 1 1 d . . . . .
H68 H 1.6086 0.6142 0.4463 0.074 Uiso 1 1 calc GR . . . .
O69 O 1.029(3) 0.7760(13) 0.4429(5) 0.046(4) Uani 1 1 d . . . . .
H69 H 1.1213 0.7720 0.4658 0.069 Uiso 1 1 calc GR . . . .
O72 O 0.599(3) 0.3028(10) 0.3086(5) 0.040(3) Uani 1 1 d . . . . .
N74 N 0.515(3) 0.4708(14) 0.2788(6) 0.038(3) Uani 1 1 d . U . . .
H74 H 0.3510 0.4565 0.2818 0.046 Uiso 1 1 calc R . . . .
N70 N 0.834(3) 0.4565(13) 0.3513(5) 0.031(3) Uani 1 1 d . . . . .
H70 H 0.7797 0.4294 0.3741 0.037 Uiso 1 1 calc R . . . .
C76 C 0.342(3) 0.6122(16) 0.2363(6) 0.030(2) Uani 1 1 d . U . . .
H76A H 0.2661 0.6516 0.2615 0.037 Uiso 1 1 calc R . . . .
H76B H 0.2164 0.5532 0.2235 0.037 Uiso 1 1 calc R . . . .
C62 C 1.009(4) 0.5505(14) 0.3573(6) 0.031(4) Uani 1 1 d . . . . .
H62 H 1.1217 0.5463 0.3324 0.037 Uiso 1 1 calc R . . . .
C65 C 1.189(4) 0.7620(16) 0.4057(6) 0.035(4) Uani 1 1 d . . . . .
H65 H 1.3085 0.8274 0.4069 0.042 Uiso 1 1 calc R . . . .
C75 C 0.589(3) 0.5629(17) 0.2521(7) 0.034(2) Uani 1 1 d . U . . .
H75A H 0.7025 0.6187 0.2704 0.041 Uiso 1 1 calc R . . . .
H75B H 0.6835 0.5341 0.2271 0.041 Uiso 1 1 calc R . . . .
C78 C 0.135(3) 0.7414(16) 0.1866(6) 0.032(2) Uani 1 1 d . U . . .
H78A H 0.0623 0.7814 0.2120 0.038 Uiso 1 1 calc R . . . .
H78B H 0.0079 0.6826 0.1743 0.038 Uiso 1 1 calc R . . . .
C77 C 0.384(3) 0.6911(15) 0.2021(6) 0.027(2) Uani 1 1 d . U . . .
H77A H 0.5104 0.7497 0.2148 0.033 Uiso 1 1 calc R . . . .
H77B H 0.4576 0.6516 0.1767 0.033 Uiso 1 1 calc R . . . .
C64 C 1.354(4) 0.6606(16) 0.4069(7) 0.036(5) Uani 1 1 d . . . . .
H64 H 1.4706 0.6596 0.3826 0.043 Uiso 1 1 calc R . . . .
C83 C -0.256(3) 1.0884(19) 0.0549(8) 0.042(3) Uani 1 1 d . U . . .
H83A H -0.1261 1.1456 0.0675 0.050 Uiso 1 1 calc R . . . .
H83B H -0.1903 1.0519 0.0281 0.050 Uiso 1 1 calc R . . . .
C79 C 0.173(3) 0.8217(17) 0.1511(7) 0.033(2) Uani 1 1 d . U . . .
H79A H 0.2978 0.8814 0.1635 0.040 Uiso 1 1 calc R . . . .
H79B H 0.2481 0.7823 0.1258 0.040 Uiso 1 1 calc R . . . .
C80 C -0.072(3) 0.8684(16) 0.1360(7) 0.033(2) Uani 1 1 d . U . . .
H80A H -0.1498 0.9059 0.1615 0.040 Uiso 1 1 calc R . . . .
H80B H -0.1950 0.8087 0.1229 0.040 Uiso 1 1 calc R . . . .
C63 C 1.184(3) 0.5558(16) 0.3995(6) 0.032(4) Uani 1 1 d . . . . .
H63 H 1.0719 0.5541 0.4243 0.038 Uiso 1 1 calc R . . . .
C66 C 1.026(4) 0.7509(18) 0.3638(8) 0.045(5) Uani 1 1 d . . . . .
H66A H 1.1387 0.7531 0.3396 0.054 Uiso 1 1 calc R . . . .
H66B H 0.9131 0.8130 0.3637 0.054 Uiso 1 1 calc R . . . .
C82 C -0.285(3) 1.0035(17) 0.0880(7) 0.034(2) Uani 1 1 d . U . . .
H82A H -0.3549 1.0396 0.1144 0.041 Uiso 1 1 calc R . . . .
H82B H -0.4119 0.9454 0.0750 0.041 Uiso 1 1 calc R . . . .
C84 C -0.511(3) 1.1427(19) 0.0422(8) 0.042(4) Uani 1 1 d . U . . .
H84A H -0.4812 1.1887 0.0194 0.064 Uiso 1 1 calc GR . . . .
H84B H -0.5667 1.1868 0.0678 0.064 Uiso 1 1 calc GR . . . .
H84C H -0.6457 1.0866 0.0315 0.064 Uiso 1 1 calc GR . . . .
C81 C -0.034(3) 0.9521(17) 0.1013(7) 0.035(2) Uani 1 1 d . U . . .
H81A H 0.0955 1.0099 0.1138 0.043 Uiso 1 1 calc R . . . .
H81B H 0.0345 0.9138 0.0751 0.043 Uiso 1 1 calc R . . . .
S41 S 0.3973(8) 0.5800(4) -0.29583(16) 0.0327(10) Uani 1 1 d . U . . .
O42 O 0.649(2) 0.5825(11) -0.2745(4) 0.034(2) Uani 1 1 d . U . . .
O43 O 0.272(3) 0.6777(11) -0.3043(4) 0.042(3) Uani 1 1 d D . . . .
O31 O 0.419(2) 0.3212(11) -0.3471(5) 0.037(3) Uani 1 1 d . . . . .
O37 O 0.497(3) 0.1837(13) -0.4304(5) 0.052(4) Uani 1 1 d . . . . .
H37 H 0.4861 0.1176 -0.4395 0.079 Uiso 1 1 calc GR . . . .
O39 O 0.892(3) 0.4992(14) -0.3951(6) 0.056(4) Uani 1 1 d . . . . .
H39 H 0.9821 0.5100 -0.3714 0.084 Uiso 1 1 calc GR . . . .
O38 O 0.990(3) 0.2922(14) -0.4405(5) 0.055(4) Uani 1 1 d . . . . .
H38 H 1.0963 0.2435 -0.4402 0.083 Uiso 1 1 calc GR . . . .
N40 N 0.425(3) 0.5118(14) -0.3443(5) 0.038(4) Uani 1 1 d . . . . .
H40 H 0.3410 0.5316 -0.3673 0.045 Uiso 1 1 calc R . . . .
N44 N 0.200(3) 0.5153(13) -0.2690(5) 0.0342(15) Uani 1 1 d . U . . .
H44 H 0.0410 0.5364 -0.2687 0.041 Uiso 1 1 calc R . . . .
C48 C -0.178(3) 0.2461(15) -0.1787(6) 0.029(3) Uani 1 1 d . U . . .
H48A H -0.3003 0.2187 -0.2038 0.035 Uiso 1 1 calc R . . . .
H48B H -0.2557 0.3081 -0.1625 0.035 Uiso 1 1 calc R . . . .
C45 C 0.265(3) 0.4231(16) -0.2450(6) 0.032(2) Uani 1 1 d . U . . .
H45A H 0.3979 0.4472 -0.2210 0.039 Uiso 1 1 calc R . . . .
H45B H 0.3364 0.3655 -0.2647 0.039 Uiso 1 1 calc R . . . .
C47 C 0.072(3) 0.2876(15) -0.1962(6) 0.031(2) Uani 1 1 d . U . . .
H47A H 0.1518 0.2265 -0.2127 0.037 Uiso 1 1 calc R . . . .
H47B H 0.1955 0.3168 -0.1714 0.037 Uiso 1 1 calc R . . . .
C32 C 0.589(4) 0.4181(16) -0.3489(7) 0.037(5) Uani 1 1 d . . . . .
H32 H 0.7282 0.4250 -0.3248 0.044 Uiso 1 1 calc R . . . .
C51 C -0.376(4) 0.0321(15) -0.0998(7) 0.036(4) Uani 1 1 d . . . . .
H51A H -0.2830 -0.0290 -0.1136 0.044 Uiso 1 1 calc R . . . .
H51B H -0.2676 0.0651 -0.0737 0.044 Uiso 1 1 calc R . . . .
C49 C -0.148(4) 0.1556(16) -0.1487(7) 0.036(4) Uani 1 1 d . . . . .
H49A H -0.0268 0.1823 -0.1234 0.043 Uiso 1 1 calc R . . . .
H49B H -0.0728 0.0927 -0.1648 0.043 Uiso 1 1 calc R . . . .
C36 C 0.555(5) 0.2215(14) -0.3507(7) 0.040(5) Uani 1 1 d . . . . .
H36A H 0.4304 0.1598 -0.3495 0.048 Uiso 1 1 calc R . . . .
H36B H 0.6848 0.2235 -0.3257 0.048 Uiso 1 1 calc R . . . .
C33 C 0.710(5) 0.4083(17) -0.3943(7) 0.049(6) Uani 1 1 d . . . . .
H33 H 0.5709 0.4075 -0.4183 0.058 Uiso 1 1 calc R . . . .
C53 C -0.608(3) -0.1012(16) -0.0539(7) 0.034(4) Uani 1 1 d . U . . .
H53A H -0.5233 -0.1637 -0.0686 0.040 Uiso 1 1 calc R . . . .
H53B H -0.4949 -0.0717 -0.0279 0.040 Uiso 1 1 calc R . . . .
C54 C -0.864(3) -0.1401(17) -0.0397(7) 0.038(4) Uani 1 1 d . U . . .
H54A H -0.9698 -0.1768 -0.0649 0.057 Uiso 1 1 calc GR . . . .
H54B H -0.9541 -0.0781 -0.0268 0.057 Uiso 1 1 calc GR . . . .
H54C H -0.8349 -0.1906 -0.0182 0.057 Uiso 1 1 calc GR . . . .
C46 C 0.022(4) 0.3783(17) -0.2264(7) 0.036(2) Uani 1 1 d . U . . .
H46A H -0.1029 0.3487 -0.2508 0.044 Uiso 1 1 calc R . . . .
H46B H -0.0589 0.4388 -0.2097 0.044 Uiso 1 1 calc R . . . .
C50 C -0.409(3) 0.1176(16) -0.1320(7) 0.033(4) Uani 1 1 d . . . . .
H50A H -0.4900 0.1812 -0.1175 0.040 Uiso 1 1 calc R . . . .
H50B H -0.5269 0.0865 -0.1571 0.040 Uiso 1 1 calc R . . . .
C52 C -0.633(3) -0.0120(16) -0.0854(7) 0.033(4) Uani 1 1 d . . . . .
H52A H -0.7426 -0.0425 -0.1117 0.039 Uiso 1 1 calc R . . . .
H52B H -0.7225 0.0491 -0.0710 0.039 Uiso 1 1 calc R . . . .
C34 C 0.862(5) 0.3013(18) -0.4005(7) 0.047(6) Uani 1 1 d . . . . .
H34 H 1.0030 0.3088 -0.3766 0.056 Uiso 1 1 calc R . . . .
C35 C 0.691(4) 0.2040(17) -0.3933(7) 0.039(5) Uani 1 1 d . . . . .
H35 H 0.7988 0.1396 -0.3926 0.047 Uiso 1 1 calc R . . . .
S11 S 1.1916(8) 1.0200(4) -0.28425(17) 0.0352(10) Uani 1 1 d . U . . .
O12 O 1.095(3) 1.1111(11) -0.3012(5) 0.042(3) Uani 1 1 d . . . . .
O13 O 1.443(2) 1.0295(12) -0.2596(5) 0.040(3) Uani 1 1 d . U . A 1
O1 O 1.198(4) 0.9476(13) -0.4000(5) 0.058(4) Uani 1 1 d . . . . .
O7 O 1.125(4) 0.7544(14) -0.4669(5) 0.061(5) Uani 1 1 d . . . . .
H7 H 1.1224 0.7010 -0.4529 0.092 Uiso 1 1 calc GR . . . .
O9 O 0.766(4) 0.7751(17) -0.3411(6) 0.076(6) Uani 1 1 d . . . . .
H9 H 0.8365 0.7300 -0.3268 0.113 Uiso 1 1 calc DGR . . . .
O8 O 0.660(4) 0.6774(14) -0.4300(7) 0.075(6) Uani 1 1 d . . . . .
H8 H 0.7846 0.6375 -0.4325 0.113 Uiso 1 1 calc GR . . . .
N14 N 0.985(3) 0.9767(13) -0.2531(6) 0.0356(12) Uani 1 1 d . U . . .
H14 H 0.8375 1.0080 -0.2508 0.043 Uiso 1 1 calc R . . . .
N10 N 1.227(3) 0.9298(15) -0.3260(5) 0.038(4) Uani 1 1 d . . . . .
H10 H 1.3594 0.8883 -0.3250 0.045 Uiso 1 1 calc R . . . .
C24 C -0.045(4) 0.309(2) -0.0215(8) 0.048(6) Uani 1 1 d . . . . .
H24A H -0.1608 0.2812 -0.0470 0.072 Uiso 1 1 calc GR . . . .
H24B H -0.1269 0.3670 -0.0043 0.072 Uiso 1 1 calc GR . . . .
H24C H -0.0114 0.2502 -0.0038 0.072 Uiso 1 1 calc GR . . . .
C19 C 0.631(3) 0.6184(15) -0.1321(6) 0.030(2) Uani 1 1 d . U . . .
H19A H 0.7203 0.5576 -0.1471 0.036 Uiso 1 1 calc R . . . .
H19B H 0.7464 0.6510 -0.1069 0.036 Uiso 1 1 calc R . . . .
C21 C 0.424(3) 0.4848(16) -0.0856(7) 0.036(3) Uani 1 1 d . U . . .
H21A H 0.5055 0.4234 -0.1016 0.043 Uiso 1 1 calc R . . . .
H21B H 0.5451 0.5138 -0.0605 0.043 Uiso 1 1 calc R . . . .
C23 C 0.218(5) 0.3539(17) -0.0367(7) 0.042(5) Uani 1 1 d . . . . .
H23A H 0.3295 0.3857 -0.0109 0.051 Uiso 1 1 calc R . . . .
H23B H 0.3078 0.2933 -0.0515 0.051 Uiso 1 1 calc R . . . .
C17 C 0.837(3) 0.7521(16) -0.1803(6) 0.031(2) Uani 1 1 d . U . . .
H17A H 0.9225 0.6926 -0.1967 0.038 Uiso 1 1 calc R . . . .
H17B H 0.9544 0.7808 -0.1548 0.038 Uiso 1 1 calc R . . . .
C18 C 0.585(3) 0.7061(16) -0.1644(7) 0.035(2) Uani 1 1 d . U . . .
H18A H 0.4723 0.6731 -0.1898 0.042 Uiso 1 1 calc R . . . .
H18B H 0.4939 0.7663 -0.1496 0.042 Uiso 1 1 calc R . . . .
C15 C 1.041(4) 0.8833(17) -0.2280(7) 0.037(2) Uani 1 1 d . U . . .
H15A H 1.1739 0.9064 -0.2039 0.044 Uiso 1 1 calc R . . . .
H15B H 1.1091 0.8237 -0.2472 0.044 Uiso 1 1 calc R . . . .
C4 C 0.752(5) 0.7868(18) -0.4196(8) 0.048(5) Uani 1 1 d . . . . .
H4 H 0.6040 0.8350 -0.4165 0.057 Uiso 1 1 calc R . . . .
C20 C 0.387(3) 0.5746(16) -0.1160(7) 0.035(2) Uani 1 1 d . U . . .
H20A H 0.2697 0.5450 -0.1414 0.042 Uiso 1 1 calc R . . . .
H20B H 0.3022 0.6353 -0.1003 0.042 Uiso 1 1 calc R . . . .
C5 C 0.923(6) 0.821(2) -0.4554(7) 0.061(7) Uani 1 1 d . . . . .
H5 H 0.8057 0.8228 -0.4822 0.073 Uiso 1 1 calc R . . . .
C16 C 0.793(4) 0.8442(16) -0.2099(7) 0.034(2) Uani 1 1 d . U . . .
H16A H 0.6661 0.8173 -0.2344 0.041 Uiso 1 1 calc R . . . .
H16B H 0.7195 0.9061 -0.1929 0.041 Uiso 1 1 calc R . . . .
C6 C 1.044(7) 0.9405(17) -0.4418(6) 0.070(9) Uani 1 1 d . . . . .
H6A H 1.1550 0.9608 -0.4645 0.084 Uiso 1 1 calc R . . . .
H6B H 0.9041 0.9918 -0.4395 0.084 Uiso 1 1 calc R . . . .
C22 C 0.177(4) 0.4422(16) -0.0684(7) 0.033(3) Uani 1 1 d . U . . .
H22A H 0.0576 0.4110 -0.0934 0.040 Uiso 1 1 calc R . . . .
H22B H 0.0926 0.5037 -0.0531 0.040 Uiso 1 1 calc R . . . .
C2 C 1.046(5) 0.9156(18) -0.3650(6) 0.043(5) Uani 1 1 d . . . . .
H2 H 0.9034 0.9664 -0.3606 0.052 Uiso 1 1 calc R . . . .
C3 C 0.926(4) 0.798(2) -0.3762(7) 0.048(6) Uani 1 1 d . . . . .
H3 H 1.0668 0.7452 -0.3786 0.058 Uiso 1 1 calc R . . . .
S101 S 0.6255(9) -0.0495(4) 0.29748(17) 0.0337(11) Uani 1 1 d . . . . .
O102 O 0.869(2) -0.0533(10) 0.2820(5) 0.042(4) Uani 1 1 d . . . . .
O98 O 0.141(4) 0.2861(14) 0.4338(6) 0.061(5) Uani 1 1 d . . . . .
H98 H 0.0851 0.3058 0.4102 0.092 Uiso 1 1 calc GR . . . .
O97 O 0.202(3) 0.1826(13) 0.3474(4) 0.050(4) Uani 1 1 d . . . . .
H97 H 0.2631 0.1577 0.3243 0.076 Uiso 1 1 calc GR . . . .
O103 O 0.514(3) -0.1427(12) 0.3145(5) 0.049(4) Uani 1 1 d . . . . .
O99 O 0.653(4) 0.2390(15) 0.4718(6) 0.063(5) Uani 1 1 d . . . . .
H99 H 0.7850 0.2083 0.4797 0.094 Uiso 1 1 calc GR . . . .
O91 O 0.667(4) 0.0358(14) 0.4121(5) 0.062(5) Uani 1 1 d . . . . .
N100 N 0.667(4) 0.0498(13) 0.3381(5) 0.044(4) Uani 1 1 d . . . . .
H100 H 0.7936 0.0985 0.3379 0.053 Uiso 1 1 calc R . . . .
N104 N 0.421(3) -0.0164(13) 0.2595(5) 0.037(4) Uani 1 1 d . . . . .
H104 H 0.2704 -0.0516 0.2536 0.045 Uiso 1 1 calc R . . . .
C109 C 0.157(4) 0.3599(16) 0.1409(7) 0.039(5) Uani 1 1 d . . . . .
H10A H 0.2459 0.3252 0.1161 0.046 Uiso 1 1 calc R . . . .
H10B H 0.2813 0.4142 0.1577 0.046 Uiso 1 1 calc R . . . .
C94 C 0.246(5) 0.1852(17) 0.4260(7) 0.046(5) Uani 1 1 d . . . . .
H94 H 0.1006 0.1290 0.4234 0.055 Uiso 1 1 calc R . . . .
C106 C 0.257(4) 0.1322(16) 0.2182(7) 0.035(4) Uani 1 1 d . . . . .
H10C H 0.1720 0.1657 0.2436 0.042 Uiso 1 1 calc R . . . .
H10D H 0.1334 0.0772 0.2018 0.042 Uiso 1 1 calc R . . . .
C111 C -0.006(4) 0.5031(15) 0.0917(6) 0.031(4) Uani 1 1 d . . . . .
H11A H 0.1177 0.5590 0.1077 0.037 Uiso 1 1 calc R . . . .
H11B H 0.0834 0.4659 0.0675 0.037 Uiso 1 1 calc R . . . .
C105 C 0.496(4) 0.0761(16) 0.2343(6) 0.034(4) Uani 1 1 d . . . . .
H10E H 0.5900 0.0479 0.2092 0.040 Uiso 1 1 calc R . . . .
H10F H 0.6121 0.1294 0.2533 0.040 Uiso 1 1 calc R . . . .
C107 C 0.321(4) 0.2202(16) 0.1890(6) 0.035(4) Uani 1 1 d . . . . .
H10G H 0.4372 0.2769 0.2062 0.042 Uiso 1 1 calc R . . . .
H10H H 0.4175 0.1872 0.1648 0.042 Uiso 1 1 calc R . . . .
C112 C -0.235(4) 0.5585(16) 0.0729(7) 0.040(5) Uani 1 1 d . . . . .
H11C H -0.3165 0.5989 0.0972 0.048 Uiso 1 1 calc R . . . .
H11D H -0.3626 0.5019 0.0588 0.048 Uiso 1 1 calc R . . . .
C96 C 0.538(7) 0.044(2) 0.4515(8) 0.069(8) Uani 1 1 d . . . . .
H96A H 0.6570 0.0248 0.4753 0.083 Uiso 1 1 calc R . . . .
H96B H 0.3876 -0.0089 0.4480 0.083 Uiso 1 1 calc R . . . .
C108 C 0.089(4) 0.2741(17) 0.1697(7) 0.041(5) Uani 1 1 d . . . . .
H10I H -0.0279 0.2176 0.1524 0.049 Uiso 1 1 calc R . . . .
H10J H -0.0073 0.3078 0.1937 0.049 Uiso 1 1 calc R . . . .
C93 C 0.380(5) 0.1730(17) 0.3827(7) 0.053(6) Uani 1 1 d . . . . .
H93 H 0.5216 0.2306 0.3840 0.063 Uiso 1 1 calc R . . . .
C92 C 0.497(5) 0.0601(17) 0.3752(7) 0.049(6) Uani 1 1 d . . . . .
H92 H 0.3527 0.0033 0.3694 0.059 Uiso 1 1 calc R . . . .
C114 C -0.405(5) 0.6964(19) 0.0223(7) 0.048(5) Uani 1 1 d . . . . .
H11E H -0.3546 0.7363 -0.0014 0.072 Uiso 1 1 calc GR . . . .
H11F H -0.4631 0.7471 0.0458 0.072 Uiso 1 1 calc GR . . . .
H11G H -0.5466 0.6435 0.0114 0.072 Uiso 1 1 calc GR . . . .
C110 C -0.078(5) 0.4198(17) 0.1227(6) 0.042(5) Uani 1 1 d . . . . .
H11H H -0.2053 0.3654 0.1069 0.051 Uiso 1 1 calc R . . . .
H11I H -0.1611 0.4576 0.1474 0.051 Uiso 1 1 calc R . . . .
C95 C 0.440(6) 0.163(2) 0.4645(8) 0.063(7) Uani 1 1 d . . . . .
H95 H 0.3471 0.1635 0.4916 0.076 Uiso 1 1 calc R . . . .
C113 C -0.177(4) 0.6382(17) 0.0393(7) 0.040(5) Uani 1 1 d . . . . .
H11J H -0.0435 0.6931 0.0529 0.049 Uiso 1 1 calc R . . . .
H11K H -0.1025 0.5972 0.0143 0.049 Uiso 1 1 calc R . . . .
O202 O 0.589(4) 0.4614(17) 0.4882(6) 0.069(5) Uani 1 1 d D . . . .
H20C H 0.66(6) 0.44(2) 0.465(6) 0.104 Uiso 1 1 d DR . . . .
H20D H 0.56(6) 0.521(14) 0.477(9) 0.104 Uiso 1 1 d DR . . . .
O201 O 0.119(4) 0.5223(16) 0.5243(6) 0.069(5) Uani 1 1 d D . . . .
H20E H 0.17(5) 0.55(3) 0.551(3) 0.104 Uiso 1 1 d DR . . . .
H20F H 0.280(18) 0.52(3) 0.517(9) 0.104 Uiso 1 1 d DR . . . .


_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
S71 O73 1.404(14) . ?
S71 O72 1.373(14) . ?
S71 N74 1.608(16) . ?
S71 N70 1.637(16) . ?
O67 H67 0.8200 . ?
O67 C63 1.40(2) . ?
O61 C62 1.44(2) . ?
O61 C66 1.48(2) . ?
O68 H68 0.8200 . ?
O68 C64 1.42(3) . ?
O69 H69 0.8200 . ?
O69 C65 1.44(2) . ?
N74 H74 0.8600 . ?
N74 C75 1.51(2) . ?
N70 H70 0.8600 . ?
N70 C62 1.41(2) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 C75 1.49(2) . ?
C76 C77 1.52(2) . ?
C62 H62 0.9800 . ?
C62 C63 1.50(3) . ?
C65 H65 0.9800 . ?
C65 C64 1.53(3) . ?
C65 C66 1.46(3) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 C77 1.50(2) . ?
C78 C79 1.56(3) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C64 H64 0.9800 . ?
C64 C63 1.50(3) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 C82 1.54(3) . ?
C83 C84 1.53(3) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 C80 1.46(2) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C80 C81 1.57(2) . ?
C63 H63 0.9800 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 C81 1.50(3) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
S41 O42 1.396(13) . ?
S41 O43 1.417(14) . ?
S41 N40 1.627(18) . ?
S41 N44 1.583(14) . ?
O31 C32 1.44(2) . ?
O31 C36 1.42(2) . ?
O37 H37 0.8200 . ?
O37 C35 1.44(3) . ?
O39 H39 0.8200 . ?
O39 C33 1.42(3) . ?
O38 H38 0.8200 . ?
O38 C34 1.42(2) . ?
N40 H40 0.8600 . ?
N40 C32 1.44(3) . ?
N44 H44 0.8600 . ?
N44 C45 1.45(2) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C47 1.50(2) . ?
C48 C49 1.52(2) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.51(2) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C46 1.54(3) . ?
C32 H32 0.9800 . ?
C32 C33 1.55(3) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C50 1.52(3) . ?
C51 C52 1.51(2) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.53(2) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C35 1.51(3) . ?
C33 H33 0.9800 . ?
C33 C34 1.55(3) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.48(2) . ?
C53 C52 1.54(2) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C34 H34 0.9800 . ?
C34 C35 1.49(3) . ?
C35 H35 0.9800 . ?
S11 O12 1.376(14) . ?
S11 O13 1.430(14) . ?
S11 N14 1.581(14) . ?
S11 N10 1.608(19) . ?
O1 C6 1.44(3) . ?
O1 C2 1.44(2) . ?
O7 H7 0.8200 . ?
O7 C5 1.38(3) . ?
O9 H9 0.8200 . ?
O9 C3 1.43(3) . ?
O8 H8 0.8200 . ?
O8 C4 1.39(3) . ?
N14 H14 0.8600 . ?
N14 C15 1.47(2) . ?
N10 H10 0.8600 . ?
N10 C2 1.44(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C23 1.55(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C18 1.55(3) . ?
C19 C20 1.47(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C20 1.53(2) . ?
C21 C22 1.49(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C22 1.54(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.51(2) . ?
C17 C16 1.54(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.50(2) . ?
C4 H4 0.9800 . ?
C4 C5 1.53(3) . ?
C4 C3 1.53(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C5 H5 0.9800 . ?
C5 C6 1.56(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C2 H2 0.9800 . ?
C2 C3 1.53(3) . ?
C3 H3 0.9800 . ?
S101 O102 1.360(14) . ?
S101 O103 1.419(14) . ?
S101 N100 1.624(17) . ?
S101 N104 1.602(17) . ?
O98 H98 0.8200 . ?
O98 C94 1.37(3) . ?
O97 H97 0.8200 . ?
O97 C93 1.38(3) . ?
O99 H99 0.8200 . ?
O99 C95 1.39(3) . ?
O91 C96 1.40(3) . ?
O91 C92 1.44(3) . ?
N100 H100 0.8600 . ?
N100 C92 1.47(3) . ?
N104 H104 0.8600 . ?
N104 C105 1.49(2) . ?
C109 H10A 0.9700 . ?
C109 H10B 0.9700 . ?
C109 C108 1.49(3) . ?
C109 C110 1.53(3) . ?
C94 H94 0.9800 . ?
C94 C93 1.53(3) . ?
C94 C95 1.54(3) . ?
C106 H10C 0.9700 . ?
C106 H10D 0.9700 . ?
C106 C105 1.50(3) . ?
C106 C107 1.51(2) . ?
C111 H11A 0.9700 . ?
C111 H11B 0.9700 . ?
C111 C112 1.49(3) . ?
C111 C110 1.52(2) . ?
C105 H10E 0.9700 . ?
C105 H10F 0.9700 . ?
C107 H10G 0.9700 . ?
C107 H10H 0.9700 . ?
C107 C108 1.50(3) . ?
C112 H11C 0.9700 . ?
C112 H11D 0.9700 . ?
C112 C113 1.53(3) . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C96 C95 1.57(4) . ?
C108 H10I 0.9700 . ?
C108 H10J 0.9700 . ?
C93 H93 0.9800 . ?
C93 C92 1.52(3) . ?
C92 H92 0.9800 . ?
C114 H11E 0.9600 . ?
C114 H11F 0.9600 . ?
C114 H11G 0.9600 . ?
C114 C113 1.48(3) . ?
C110 H11H 0.9700 . ?
C110 H11I 0.9700 . ?
C95 H95 0.9800 . ?
C113 H11J 0.9700 . ?
C113 H11K 0.9700 . ?
O202 H20C 0.861(15) . ?
O202 H20D 0.862(15) . ?
O201 H20E 0.862(15) . ?
O201 H20F 0.862(16) . ?

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
O73 S71 N74 110.2(8) . . ?
O73 S71 N70 105.2(8) . . ?
O72 S71 O73 120.0(8) . . ?
O72 S71 N74 105.9(8) . . ?
O72 S71 N70 104.2(8) . . ?
N74 S71 N70 111.1(9) . . ?
C63 O67 H67 109.5 . . ?
C62 O61 C66 113.1(14) . . ?
C64 O68 H68 109.5 . . ?
C65 O69 H69 109.5 . . ?
S71 N74 H74 118.8 . . ?
C75 N74 S71 122.5(10) . . ?
C75 N74 H74 118.8 . . ?
S71 N70 H70 119.6 . . ?
C62 N70 S71 120.8(11) . . ?
C62 N70 H70 119.6 . . ?
H76A C76 H76B 107.7 . . ?
C75 C76 H76A 108.9 . . ?
C75 C76 H76B 108.9 . . ?
C75 C76 C77 113.5(13) . . ?
C77 C76 H76A 108.9 . . ?
C77 C76 H76B 108.9 . . ?
O61 C62 H62 108.2 . . ?
O61 C62 C63 111.4(15) . . ?
N70 C62 O61 108.7(15) . . ?
N70 C62 H62 108.2 . . ?
N70 C62 C63 112.0(14) . . ?
C63 C62 H62 108.2 . . ?
O69 C65 H65 108.5 . . ?
O69 C65 C64 111.4(14) . . ?
O69 C65 C66 111.1(17) . . ?
C64 C65 H65 108.5 . . ?
C66 C65 H65 108.5 . . ?
C66 C65 C64 108.9(18) . . ?
N74 C75 H75A 110.1 . . ?
N74 C75 H75B 110.1 . . ?
C76 C75 N74 108.2(12) . . ?
C76 C75 H75A 110.1 . . ?
C76 C75 H75B 110.1 . . ?
H75A C75 H75B 108.4 . . ?
H78A C78 H78B 107.6 . . ?
C77 C78 H78A 108.7 . . ?
C77 C78 H78B 108.7 . . ?
C77 C78 C79 114.2(13) . . ?
C79 C78 H78A 108.7 . . ?
C79 C78 H78B 108.7 . . ?
C76 C77 H77A 108.9 . . ?
C76 C77 H77B 108.9 . . ?
C78 C77 C76 113.4(13) . . ?
C78 C77 H77A 108.9 . . ?
C78 C77 H77B 108.9 . . ?
H77A C77 H77B 107.7 . . ?
O68 C64 C65 111.0(17) . . ?
O68 C64 H64 107.7 . . ?
O68 C64 C63 111.0(15) . . ?
C65 C64 H64 107.7 . . ?
C63 C64 C65 111.5(15) . . ?
C63 C64 H64 107.7 . . ?
H83A C83 H83B 107.6 . . ?
C82 C83 H83A 108.6 . . ?
C82 C83 H83B 108.6 . . ?
C84 C83 H83A 108.6 . . ?
C84 C83 H83B 108.6 . . ?
C84 C83 C82 114.6(14) . . ?
C78 C79 H79A 108.9 . . ?
C78 C79 H79B 108.9 . . ?
H79A C79 H79B 107.7 . . ?
C80 C79 C78 113.2(14) . . ?
C80 C79 H79A 108.9 . . ?
C80 C79 H79B 108.9 . . ?
C79 C80 H80A 108.9 . . ?
C79 C80 H80B 108.9 . . ?
C79 C80 C81 113.4(13) . . ?
H80A C80 H80B 107.7 . . ?
C81 C80 H80A 108.9 . . ?
C81 C80 H80B 108.9 . . ?
O67 C63 C62 110.8(16) . . ?
O67 C63 C64 109.6(14) . . ?
O67 C63 H63 108.5 . . ?
C62 C63 H63 108.5 . . ?
C64 C63 C62 110.9(15) . . ?
C64 C63 H63 108.5 . . ?
O61 C66 H66A 109.1 . . ?
O61 C66 H66B 109.1 . . ?
C65 C66 O61 112.6(14) . . ?
C65 C66 H66A 109.1 . . ?
C65 C66 H66B 109.1 . . ?
H66A C66 H66B 107.8 . . ?
C83 C82 H82A 108.6 . . ?
C83 C82 H82B 108.6 . . ?
H82A C82 H82B 107.5 . . ?
C81 C82 C83 114.8(14) . . ?
C81 C82 H82A 108.6 . . ?
C81 C82 H82B 108.6 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C80 C81 H81A 109.0 . . ?
C80 C81 H81B 109.0 . . ?
C82 C81 C80 112.7(14) . . ?
C82 C81 H81A 109.0 . . ?
C82 C81 H81B 109.0 . . ?
H81A C81 H81B 107.8 . . ?
O42 S41 O43 122.1(9) . . ?
O42 S41 N40 104.5(8) . . ?
O42 S41 N44 108.7(8) . . ?
O43 S41 N40 105.4(8) . . ?
O43 S41 N44 105.6(8) . . ?
N44 S41 N40 110.2(9) . . ?
C36 O31 C32 113.3(14) . . ?
C35 O37 H37 109.5 . . ?
C33 O39 H39 109.5 . . ?
C34 O38 H38 109.5 . . ?
S41 N40 H40 119.8 . . ?
C32 N40 S41 120.4(13) . . ?
C32 N40 H40 119.8 . . ?
S41 N44 H44 117.3 . . ?
C45 N44 S41 125.3(12) . . ?
C45 N44 H44 117.3 . . ?
H48A C48 H48B 107.4 . . ?
C47 C48 H48A 108.3 . . ?
C47 C48 H48B 108.3 . . ?
C47 C48 C49 115.9(16) . . ?
C49 C48 H48A 108.3 . . ?
C49 C48 H48B 108.3 . . ?
N44 C45 H45A 109.7 . . ?
N44 C45 H45B 109.7 . . ?
N44 C45 C46 109.8(15) . . ?
H45A C45 H45B 108.2 . . ?
C46 C45 H45A 109.7 . . ?
C46 C45 H45B 109.7 . . ?
C48 C47 H47A 109.2 . . ?
C48 C47 H47B 109.2 . . ?
C48 C47 C46 112.0(15) . . ?
H47A C47 H47B 107.9 . . ?
C46 C47 H47A 109.2 . . ?
C46 C47 H47B 109.2 . . ?
O31 C32 H32 110.2 . . ?
O31 C32 C33 108.9(17) . . ?
N40 C32 O31 106.8(13) . . ?
N40 C32 H32 110.2 . . ?
N40 C32 C33 110.5(16) . . ?
C33 C32 H32 110.2 . . ?
H51A C51 H51B 107.7 . . ?
C50 C51 H51A 108.8 . . ?
C50 C51 H51B 108.8 . . ?
C52 C51 H51A 108.8 . . ?
C52 C51 H51B 108.8 . . ?
C52 C51 C50 113.6(16) . . ?
C48 C49 H49A 108.9 . . ?
C48 C49 H49B 108.9 . . ?
C48 C49 C50 113.3(16) . . ?
H49A C49 H49B 107.7 . . ?
C50 C49 H49A 108.9 . . ?
C50 C49 H49B 108.9 . . ?
O31 C36 H36A 109.2 . . ?
O31 C36 H36B 109.2 . . ?
O31 C36 C35 112.0(14) . . ?
H36A C36 H36B 107.9 . . ?
C35 C36 H36A 109.2 . . ?
C35 C36 H36B 109.2 . . ?
O39 C33 C32 109.1(18) . . ?
O39 C33 H33 110.0 . . ?
O39 C33 C34 107.9(19) . . ?
C32 C33 H33 110.0 . . ?
C34 C33 C32 109.6(15) . . ?
C34 C33 H33 110.0 . . ?
H53A C53 H53B 107.7 . . ?
C54 C53 H53A 108.9 . . ?
C54 C53 H53B 108.9 . . ?
C54 C53 C52 113.3(15) . . ?
C52 C53 H53A 108.9 . . ?
C52 C53 H53B 108.9 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C45 C46 C47 114.4(16) . . ?
C45 C46 H46A 108.7 . . ?
C45 C46 H46B 108.7 . . ?
C47 C46 H46A 108.7 . . ?
C47 C46 H46B 108.7 . . ?
H46A C46 H46B 107.6 . . ?
C51 C50 C49 112.9(15) . . ?
C51 C50 H50A 109.0 . . ?
C51 C50 H50B 109.0 . . ?
C49 C50 H50A 109.0 . . ?
C49 C50 H50B 109.0 . . ?
H50A C50 H50B 107.8 . . ?
C51 C52 C53 115.1(16) . . ?
C51 C52 H52A 108.5 . . ?
C51 C52 H52B 108.5 . . ?
C53 C52 H52A 108.5 . . ?
C53 C52 H52B 108.5 . . ?
H52A C52 H52B 107.5 . . ?
O38 C34 C33 111.6(16) . . ?
O38 C34 H34 106.0 . . ?
O38 C34 C35 116.1(18) . . ?
C33 C34 H34 106.0 . . ?
C35 C34 C33 110.4(18) . . ?
C35 C34 H34 106.0 . . ?
O37 C35 C36 109.7(16) . . ?
O37 C35 C34 107.4(17) . . ?
O37 C35 H35 108.9 . . ?
C36 C35 H35 108.9 . . ?
C34 C35 C36 113.0(18) . . ?
C34 C35 H35 108.9 . . ?
O12 S11 O13 119.4(8) . . ?
O12 S11 N14 108.3(9) . . ?
O12 S11 N10 106.5(9) . . ?
O13 S11 N14 106.9(8) . . ?
O13 S11 N10 104.4(9) . . ?
N14 S11 N10 111.2(9) . . ?
C6 O1 C2 112.3(18) . . ?
C5 O7 H7 109.5 . . ?
C3 O9 H9 109.5 . . ?
C4 O8 H8 109.5 . . ?
S11 N14 H14 119.6 . . ?
C15 N14 S11 120.9(13) . . ?
C15 N14 H14 119.6 . . ?
S11 N10 H10 118.7 . . ?
C2 N10 S11 122.5(15) . . ?
C2 N10 H10 118.7 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H19A C19 H19B 107.7 . . ?
C18 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C20 C19 C18 113.7(15) . . ?
H21A C21 H21B 107.5 . . ?
C20 C21 H21A 108.5 . . ?
C20 C21 H21B 108.5 . . ?
C22 C21 H21A 108.5 . . ?
C22 C21 H21B 108.5 . . ?
C22 C21 C20 115.1(16) . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C22 C23 C24 112.5(18) . . ?
C22 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
C18 C17 C16 113.6(15) . . ?
C16 C17 H17A 108.8 . . ?
C16 C17 H17B 108.8 . . ?
C19 C18 H18A 108.9 . . ?
C19 C18 H18B 108.9 . . ?
C17 C18 C19 113.6(15) . . ?
C17 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
N14 C15 H15A 109.9 . . ?
N14 C15 H15B 109.9 . . ?
N14 C15 C16 109.1(15) . . ?
H15A C15 H15B 108.3 . . ?
C16 C15 H15A 109.9 . . ?
C16 C15 H15B 109.9 . . ?
O8 C4 H4 110.0 . . ?
O8 C4 C5 110(2) . . ?
O8 C4 C3 108.7(18) . . ?
C5 C4 H4 110.0 . . ?
C5 C4 C3 107.4(19) . . ?
C3 C4 H4 110.0 . . ?
C19 C20 C21 115.1(16) . . ?
C19 C20 H20A 108.5 . . ?
C19 C20 H20B 108.5 . . ?
C21 C20 H20A 108.5 . . ?
C21 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
O7 C5 C4 117.1(18) . . ?
O7 C5 H5 107.1 . . ?
O7 C5 C6 108(2) . . ?
C4 C5 H5 107.1 . . ?
C4 C5 C6 110.3(19) . . ?
C6 C5 H5 107.1 . . ?
C17 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
C15 C16 C17 112.8(16) . . ?
C15 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
O1 C6 C5 110.6(16) . . ?
O1 C6 H6A 109.5 . . ?
O1 C6 H6B 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C21 C22 C23 114.5(17) . . ?
C21 C22 H22A 108.6 . . ?
C21 C22 H22B 108.6 . . ?
C23 C22 H22A 108.6 . . ?
C23 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
O1 C2 H2 109.0 . . ?
O1 C2 C3 111.4(17) . . ?
N10 C2 O1 104.8(17) . . ?
N10 C2 H2 109.0 . . ?
N10 C2 C3 113.4(17) . . ?
C3 C2 H2 109.0 . . ?
O9 C3 C4 108.8(17) . . ?
O9 C3 C2 107.6(19) . . ?
O9 C3 H3 110.0 . . ?
C4 C3 C2 110.4(18) . . ?
C4 C3 H3 110.0 . . ?
C2 C3 H3 110.0 . . ?
O102 S101 O103 120.1(8) . . ?
O102 S101 N100 102.2(10) . . ?
O102 S101 N104 108.9(9) . . ?
O103 S101 N100 107.4(9) . . ?
O103 S101 N104 107.8(9) . . ?
N104 S101 N100 110.2(9) . . ?
C94 O98 H98 109.5 . . ?
C93 O97 H97 109.5 . . ?
C95 O99 H99 109.5 . . ?
C96 O91 C92 112(2) . . ?
S101 N100 H100 118.6 . . ?
C92 N100 S101 122.8(15) . . ?
C92 N100 H100 118.6 . . ?
S101 N104 H104 120.5 . . ?
C105 N104 S101 119.0(13) . . ?
C105 N104 H104 120.5 . . ?
H10A C109 H10B 107.5 . . ?
C108 C109 H10A 108.6 . . ?
C108 C109 H10B 108.6 . . ?
C108 C109 C110 114.8(17) . . ?
C110 C109 H10A 108.6 . . ?
C110 C109 H10B 108.6 . . ?
O98 C94 H94 107.7 . . ?
O98 C94 C93 111.6(15) . . ?
O98 C94 C95 112(2) . . ?
C93 C94 H94 107.7 . . ?
C93 C94 C95 110(2) . . ?
C95 C94 H94 107.7 . . ?
H10C C106 H10D 107.8 . . ?
C105 C106 H10C 109.0 . . ?
C105 C106 H10D 109.0 . . ?
C105 C106 C107 113.1(15) . . ?
C107 C106 H10C 109.0 . . ?
C107 C106 H10D 109.0 . . ?
H11A C111 H11B 107.6 . . ?
C112 C111 H11A 108.7 . . ?
C112 C111 H11B 108.7 . . ?
C112 C111 C110 114.1(16) . . ?
C110 C111 H11A 108.7 . . ?
C110 C111 H11B 108.7 . . ?
N104 C105 C106 111.2(15) . . ?
N104 C105 H10E 109.4 . . ?
N104 C105 H10F 109.4 . . ?
C106 C105 H10E 109.4 . . ?
C106 C105 H10F 109.4 . . ?
H10E C105 H10F 108.0 . . ?
C106 C107 H10G 108.4 . . ?
C106 C107 H10H 108.4 . . ?
H10G C107 H10H 107.5 . . ?
C108 C107 C106 115.4(16) . . ?
C108 C107 H10G 108.4 . . ?
C108 C107 H10H 108.4 . . ?
C111 C112 H11C 108.2 . . ?
C111 C112 H11D 108.2 . . ?
C111 C112 C113 116.5(16) . . ?
H11C C112 H11D 107.3 . . ?
C113 C112 H11C 108.2 . . ?
C113 C112 H11D 108.2 . . ?
O91 C96 H96A 109.1 . . ?
O91 C96 H96B 109.1 . . ?
O91 C96 C95 112.3(17) . . ?
H96A C96 H96B 107.9 . . ?
C95 C96 H96A 109.1 . . ?
C95 C96 H96B 109.1 . . ?
C109 C108 C107 114.2(17) . . ?
C109 C108 H10I 108.7 . . ?
C109 C108 H10J 108.7 . . ?
C107 C108 H10I 108.7 . . ?
C107 C108 H10J 108.7 . . ?
H10I C108 H10J 107.6 . . ?
O97 C93 C94 111(2) . . ?
O97 C93 H93 109.3 . . ?
O97 C93 C92 108.1(19) . . ?
C94 C93 H93 109.3 . . ?
C92 C93 C94 110.2(14) . . ?
C92 C93 H93 109.3 . . ?
O91 C92 N100 103.4(19) . . ?
O91 C92 C93 113.3(19) . . ?
O91 C92 H92 109.0 . . ?
N100 C92 C93 112.9(15) . . ?
N100 C92 H92 109.0 . . ?
C93 C92 H92 109.0 . . ?
H11E C114 H11F 109.5 . . ?
H11E C114 H11G 109.5 . . ?
H11F C114 H11G 109.5 . . ?
C113 C114 H11E 109.5 . . ?
C113 C114 H11F 109.5 . . ?
C113 C114 H11G 109.5 . . ?
C109 C110 H11H 108.7 . . ?
C109 C110 H11I 108.7 . . ?
C111 C110 C109 114.1(16) . . ?
C111 C110 H11H 108.7 . . ?
C111 C110 H11I 108.7 . . ?
H11H C110 H11I 107.6 . . ?
O99 C95 C94 112.8(19) . . ?
O99 C95 C96 110(2) . . ?
O99 C95 H95 109.2 . . ?
C94 C95 C96 106(2) . . ?
C94 C95 H95 109.2 . . ?
C96 C95 H95 109.2 . . ?
C112 C113 H11J 108.3 . . ?
C112 C113 H11K 108.3 . . ?
C114 C113 C112 115.9(17) . . ?
C114 C113 H11J 108.3 . . ?
C114 C113 H11K 108.3 . . ?
H11J C113 H11K 107.4 . . ?
H20C O202 H20D 88(3) . . ?
H20E O201 H20F 92(3) . . ?

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
S71 N74 C75 C76 -179.6(15) . . . . ?
S71 N70 C62 O61 86.4(16) . . . . ?
S71 N70 C62 C63 -150.1(13) . . . . ?
O73 S71 N74 C75 -28.0(19) . . . . ?
O73 S71 N70 C62 44.2(16) . . . . ?
O61 C62 C63 O67 -175.5(13) . . . . ?
O61 C62 C63 C64 -53.5(19) . . . . ?
O68 C64 C63 O67 -59(2) . . . . ?
O68 C64 C63 C62 178.6(16) . . . . ?
O69 C65 C64 O68 -57(2) . . . . ?
O69 C65 C64 C63 68(2) . . . . ?
O69 C65 C66 O61 -68(2) . . . . ?
O72 S71 N74 C75 -159.3(16) . . . . ?
O72 S71 N70 C62 171.3(14) . . . . ?
N74 S71 N70 C62 -75.1(16) . . . . ?
N70 S71 N74 C75 88.2(17) . . . . ?
N70 C62 C63 O67 62.6(19) . . . . ?
N70 C62 C63 C64 -175.5(15) . . . . ?
C62 O61 C66 C65 -57(2) . . . . ?
C65 C64 C63 O67 176.9(15) . . . . ?
C65 C64 C63 C62 54(2) . . . . ?
C75 C76 C77 C78 -179.4(17) . . . . ?
C78 C79 C80 C81 178.3(17) . . . . ?
C77 C76 C75 N74 -169.2(16) . . . . ?
C77 C78 C79 C80 179.1(18) . . . . ?
C64 C65 C66 O61 55(2) . . . . ?
C83 C82 C81 C80 178.5(18) . . . . ?
C79 C78 C77 C76 -179.4(16) . . . . ?
C79 C80 C81 C82 -177.0(18) . . . . ?
C66 O61 C62 N70 178.3(14) . . . . ?
C66 O61 C62 C63 54.5(18) . . . . ?
C66 C65 C64 O68 -179.4(15) . . . . ?
C66 C65 C64 C63 -55(2) . . . . ?
C84 C83 C82 C81 -179(2) . . . . ?
S41 N40 C32 O31 93.7(17) . . . . ?
S41 N40 C32 C33 -148.1(16) . . . . ?
S41 N44 C45 C46 -176.1(15) . . . . ?
O42 S41 N40 C32 38.1(15) . . . . ?
O42 S41 N44 C45 -33.3(19) . . . . ?
O43 S41 N40 C32 168.0(13) . . . . ?
O43 S41 N44 C45 -166.0(16) . . . . ?
O31 C32 C33 O39 -175.6(16) . . . . ?
O31 C32 C33 C34 -58(2) . . . . ?
O31 C36 C35 O37 -68(2) . . . . ?
O31 C36 C35 C34 52(2) . . . . ?
O39 C33 C34 O38 -58(3) . . . . ?
O39 C33 C34 C35 171.5(17) . . . . ?
O38 C34 C35 O37 -57(2) . . . . ?
O38 C34 C35 C36 -178.1(19) . . . . ?
N40 S41 N44 C45 80.6(18) . . . . ?
N40 C32 C33 O39 68(2) . . . . ?
N40 C32 C33 C34 -174.5(18) . . . . ?
N44 S41 N40 C32 -78.5(15) . . . . ?
N44 C45 C46 C47 -174.1(17) . . . . ?
C48 C47 C46 C45 -179.9(17) . . . . ?
C48 C49 C50 C51 -176.5(17) . . . . ?
C47 C48 C49 C50 179.7(17) . . . . ?
C32 O31 C36 C35 -58(2) . . . . ?
C32 C33 C34 O38 -176(2) . . . . ?
C32 C33 C34 C35 53(3) . . . . ?
C49 C48 C47 C46 179.6(17) . . . . ?
C36 O31 C32 N40 -179.3(15) . . . . ?
C36 O31 C32 C33 61(2) . . . . ?
C33 C34 C35 O37 71(2) . . . . ?
C33 C34 C35 C36 -50(2) . . . . ?
C54 C53 C52 C51 178.5(18) . . . . ?
C50 C51 C52 C53 178.3(18) . . . . ?
C52 C51 C50 C49 -176.0(17) . . . . ?
S11 N14 C15 C16 -167.4(15) . . . . ?
S11 N10 C2 O1 114.5(16) . . . . ?
S11 N10 C2 C3 -123.8(17) . . . . ?
O12 S11 N14 C15 -176.3(16) . . . . ?
O12 S11 N10 C2 -36.5(16) . . . . ?
O13 S11 N14 C15 -46.4(18) . . . . ?
O13 S11 N10 C2 -163.8(14) . . . . ?
O1 C2 C3 O9 -176.5(19) . . . . ?
O1 C2 C3 C4 -58(3) . . . . ?
O7 C5 C6 O1 -71(2) . . . . ?
O8 C4 C5 O7 -52(3) . . . . ?
O8 C4 C5 C6 -175(2) . . . . ?
O8 C4 C3 O9 -65(3) . . . . ?
O8 C4 C3 C2 176.7(18) . . . . ?
N14 S11 N10 C2 81.3(16) . . . . ?
N14 C15 C16 C17 -175.9(17) . . . . ?
N10 S11 N14 C15 67.0(18) . . . . ?
N10 C2 C3 O9 66(2) . . . . ?
N10 C2 C3 C4 -175.9(18) . . . . ?
C24 C23 C22 C21 -177.5(19) . . . . ?
C18 C19 C20 C21 177.8(18) . . . . ?
C18 C17 C16 C15 -175.9(18) . . . . ?
C4 C5 C6 O1 58(3) . . . . ?
C20 C19 C18 C17 179.1(18) . . . . ?
C20 C21 C22 C23 -178.4(19) . . . . ?
C5 C4 C3 O9 175.0(19) . . . . ?
C5 C4 C3 C2 57(2) . . . . ?
C16 C17 C18 C19 -176.4(17) . . . . ?
C6 O1 C2 N10 -178.9(17) . . . . ?
C6 O1 C2 C3 58(2) . . . . ?
C22 C21 C20 C19 178.7(18) . . . . ?
C2 O1 C6 C5 -58(3) . . . . ?
C3 C4 C5 O7 66(3) . . . . ?
C3 C4 C5 C6 -57(3) . . . . ?
S101 N100 C92 O91 110.6(18) . . . . ?
S101 N100 C92 C93 -126.6(19) . . . . ?
S101 N104 C105 C106 -151.4(14) . . . . ?
O102 S101 N100 C92 -156.8(16) . . . . ?
O102 S101 N104 C105 -45.3(16) . . . . ?
O98 C94 C93 O97 -61(2) . . . . ?
O98 C94 C93 C92 180(2) . . . . ?
O98 C94 C95 O99 -61(3) . . . . ?
O98 C94 C95 C96 179(2) . . . . ?
O97 C93 C92 O91 -174.1(17) . . . . ?
O97 C93 C92 N100 69(2) . . . . ?
O103 S101 N100 C92 -29.6(19) . . . . ?
O103 S101 N104 C105 -177.0(14) . . . . ?
O91 C96 C95 O99 -62(3) . . . . ?
O91 C96 C95 C94 61(3) . . . . ?
N100 S101 N104 C105 66.1(16) . . . . ?
N104 S101 N100 C92 87.5(17) . . . . ?
C94 C93 C92 O91 -53(3) . . . . ?
C94 C93 C92 N100 -170(2) . . . . ?
C106 C107 C108 C109 -179.7(18) . . . . ?
C111 C112 C113 C114 -177.5(19) . . . . ?
C105 C106 C107 C108 176.4(17) . . . . ?
C107 C106 C105 N104 -174.8(16) . . . . ?
C112 C111 C110 C109 178.1(17) . . . . ?
C96 O91 C92 N100 178.8(18) . . . . ?
C96 O91 C92 C93 56(2) . . . . ?
C108 C109 C110 C111 -177.4(17) . . . . ?
C93 C94 C95 O99 64(3) . . . . ?
C93 C94 C95 C96 -57(2) . . . . ?
C92 O91 C96 C95 -61(3) . . . . ?
C110 C109 C108 C107 -177.2(17) . . . . ?
C110 C111 C112 C113 -176.4(18) . . . . ?
C95 C94 C93 O97 174.3(18) . . . . ?
C95 C94 C93 C92 55(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
