####################################################################### 
# 
# 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_ag348
_database_code_depnum_ccdc_archive 'CCDC 1855252'
loop_
_audit_author_name
_audit_author_address
'St?phane MASSIP'
;UMS 3033 IECB
France
;
_audit_update_record             
;
2018-07-11 deposited with the CCDC.	2020-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H32 N4 O10 S2'
_chemical_formula_weight         600.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   5.6074(2)
_cell_length_b                   10.9990(4)
_cell_length_c                   11.5162(4)
_cell_angle_alpha                70.359(3)
_cell_angle_beta                 87.896(3)
_cell_angle_gamma                80.916(3)
_cell_volume                     660.45(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13776
_cell_measurement_theta_min      4.06
_cell_measurement_theta_max      73.16

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_F_000             316
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.400
_shelx_estimated_absorpt_T_min   0.795
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91588
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'CrysAlisPro 1.171.38.43'
_exptl_absorpt_special_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'Rigaku PILATUS conversion'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            16635
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.077
_diffrn_reflns_theta_max         73.356
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_point_group_measured_fraction_full 0.896
_reflns_number_total             4671
_reflns_number_gt                4629
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_max     0.781
_reflns_Friedel_fraction_full    0.800

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear-SM Expert 2.1 (Rigaku, 2013)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43'
_computing_data_reduction        'CrysAlisPro 1.171.38.43'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0591P)²+0.2251P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2002 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(8)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4671
_refine_ls_number_parameters     361
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0945
_refine_ls_wR_factor_gt          0.0943
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.5839(6) 0.2397(3) 0.6381(2) 0.0344(6) Uani 1 1 d . . . . .
C2 C 0.3693(7) 0.3186(3) 0.6060(3) 0.0341(7) Uani 1 1 d . . . . .
N3 N 0.2294(6) 0.3031(3) 0.5167(2) 0.0349(6) Uani 1 1 d . . . . .
H3 H 0.0850 0.3505 0.5010 0.042 Uiso 1 1 calc R U . . .
C4 C 0.2961(8) 0.2204(3) 0.4506(3) 0.0412(8) Uani 1 1 d . . . . .
C5 C 0.5562(8) 0.1619(4) 0.4652(3) 0.0471(9) Uani 1 1 d . . . . .
H5A H 0.6496 0.2226 0.4045 0.057 Uiso 1 1 calc R U . . .
H5B H 0.5760 0.0798 0.4457 0.057 Uiso 1 1 calc R U . . .
C6 C 0.6623(8) 0.1320(3) 0.5931(3) 0.0405(8) Uani 1 1 d . . . . .
H6 H 0.8421 0.1227 0.5861 0.049 Uiso 1 1 calc R U . . .
S7 S 0.58793(17) -0.02193(8) 0.70336(8) 0.0455(2) Uani 1 1 d . . . . .
C8 C 0.8609(8) -0.0686(4) 0.7983(4) 0.0461(9) Uani 1 1 d . . . . .
H8A H 0.8522 -0.1537 0.8633 0.055 Uiso 1 1 calc R U . . .
H8B H 1.0007 -0.0814 0.7463 0.055 Uiso 1 1 calc R U . . .
C9 C 0.9071(7) 0.0288(3) 0.8597(3) 0.0370(7) Uani 1 1 d . . . . .
H9 H 1.0624 -0.0057 0.9079 0.044 Uiso 1 1 calc R U . . .
O10 O 0.9287(5) 0.1549(2) 0.7690(2) 0.0367(5) Uani 1 1 d . . . . .
C11 C 0.7035(7) 0.2373(3) 0.7518(3) 0.0331(7) Uani 1 1 d . . . . .
H11 H 0.7310 0.3278 0.7421 0.040 Uiso 1 1 calc R U . . .
O12 O 0.2944(5) 0.4017(2) 0.6547(2) 0.0376(5) Uani 1 1 d . . . . .
O13 O 0.1515(6) 0.2028(3) 0.3830(3) 0.0503(7) Uani 1 1 d . . . . .
C14 C 0.7105(7) 0.0572(3) 0.9456(3) 0.0374(7) Uani 1 1 d . . . . .
H14 H 0.6119 -0.0152 0.9761 0.045 Uiso 1 1 calc R U . . .
O15 O 0.8049(5) 0.0861(2) 1.0450(2) 0.0454(7) Uani 1 1 d . . . . .
C16 C 0.7342(7) 0.2221(4) 1.0288(3) 0.0397(8) Uani 1 1 d . . . . .
O17 O 0.5378(5) 0.2667(2) 0.9435(2) 0.0383(6) Uani 1 1 d . . . . .
C18 C 0.5558(7) 0.1863(3) 0.8687(3) 0.0330(7) Uani 1 1 d . . . . .
H18 H 0.3930 0.1719 0.8483 0.040 Uiso 1 1 calc R U . . .
C19 C 0.9441(8) 0.2959(4) 0.9787(4) 0.0472(9) Uani 1 1 d . . . . .
H19A H 1.0779 0.2635 1.0390 0.071 Uiso 1 1 calc R U . . .
H19B H 0.9975 0.2822 0.9014 0.071 Uiso 1 1 calc R U . . .
H19C H 0.8920 0.3893 0.9634 0.071 Uiso 1 1 calc R U . . .
C20 C 0.6467(9) 0.2372(5) 1.1496(4) 0.0548(11) Uani 1 1 d . . . . .
H20A H 0.7807 0.2067 1.2098 0.082 Uiso 1 1 calc R U . . .
H20B H 0.5860 0.3294 1.1367 0.082 Uiso 1 1 calc R U . . .
H20C H 0.5166 0.1853 1.1805 0.082 Uiso 1 1 calc R U . . .
N21 N 0.5376(5) 0.6634(3) 0.4465(2) 0.0338(6) Uani 1 1 d . . . . .
C22 C 0.7226(7) 0.5682(3) 0.5015(3) 0.0327(7) Uani 1 1 d . . . . .
N23 N 0.8064(6) 0.5606(3) 0.6161(2) 0.0340(6) Uani 1 1 d . . . . .
H23 H 0.9394 0.5060 0.6461 0.041 Uiso 1 1 calc R U . . .
C24 C 0.6955(7) 0.6329(3) 0.6861(3) 0.0377(8) Uani 1 1 d . . . . .
C25 C 0.4448(8) 0.6974(3) 0.6434(3) 0.0404(8) Uani 1 1 d . . . . .
H25A H 0.3933 0.7654 0.6816 0.048 Uiso 1 1 calc R U . . .
H25B H 0.3340 0.6318 0.6710 0.048 Uiso 1 1 calc R U . . .
C26 C 0.4259(7) 0.7600(3) 0.5028(3) 0.0361(7) Uani 1 1 d . . . . .
H26 H 0.5129 0.8374 0.4761 0.043 Uiso 1 1 calc R U . . .
S27 S 0.10650(15) 0.81351(8) 0.46157(7) 0.0386(2) Uani 1 1 d . . . . .
C28 C 0.1183(7) 0.9345(3) 0.3100(3) 0.0403(8) Uani 1 1 d . . . . .
H28A H -0.0481 0.9776 0.2819 0.048 Uiso 1 1 calc R U . . .
H28B H 0.2098 1.0021 0.3161 0.048 Uiso 1 1 calc R U . . .
C29 C 0.2348(7) 0.8782(3) 0.2145(3) 0.0359(7) Uani 1 1 d . . . . .
H29 H 0.2261 0.9491 0.1324 0.043 Uiso 1 1 calc R U . . .
O30 O 0.4846(4) 0.8247(2) 0.2479(2) 0.0359(5) Uani 1 1 d . . . . .
C31 C 0.5045(7) 0.6898(3) 0.3134(3) 0.0351(7) Uani 1 1 d . . . . .
H31 H 0.6526 0.6456 0.2844 0.042 Uiso 1 1 calc R U . . .
O32 O 0.8216(5) 0.4905(2) 0.4520(2) 0.0386(5) Uani 1 1 d . . . . .
O33 O 0.7946(6) 0.6345(3) 0.7779(2) 0.0461(6) Uani 1 1 d . . . . .
C34 C 0.1178(7) 0.7667(4) 0.2040(3) 0.0379(8) Uani 1 1 d . . . . .
H34 H -0.0497 0.7679 0.2370 0.045 Uiso 1 1 calc R U . . .
O35 O 0.1257(5) 0.7641(3) 0.0805(2) 0.0472(7) Uani 1 1 d . . . . .
C36 C 0.1979(7) 0.6318(4) 0.0872(3) 0.0430(9) Uani 1 1 d . . . . .
O37 O 0.3687(5) 0.5803(2) 0.1881(2) 0.0420(6) Uani 1 1 d . . . . .
C38 C 0.2882(7) 0.6424(3) 0.2768(3) 0.0358(7) Uani 1 1 d . . . . .
H38 H 0.2091 0.5846 0.3491 0.043 Uiso 1 1 calc R U . . .
C39 C 0.3247(9) 0.6298(5) -0.0295(4) 0.0566(12) Uani 1 1 d . . . . .
H39A H 0.3753 0.5391 -0.0259 0.085 Uiso 1 1 calc R U . . .
H39B H 0.2145 0.6755 -0.1002 0.085 Uiso 1 1 calc R U . . .
H39C H 0.4670 0.6736 -0.0386 0.085 Uiso 1 1 calc R U . . .
C40 C -0.0087(10) 0.5535(5) 0.1148(5) 0.0626(13) Uani 1 1 d . . . . .
H40A H 0.0513 0.4636 0.1183 0.094 Uiso 1 1 calc R U . . .
H40B H -0.0784 0.5529 0.1943 0.094 Uiso 1 1 calc R U . . .
H40C H -0.1329 0.5932 0.0497 0.094 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C2 1.351(5) . ?
N1 C6 1.447(4) . ?
N1 C11 1.483(4) . ?
C2 O12 1.237(4) . ?
C2 N3 1.387(4) . ?
N3 C4 1.373(4) . ?
C4 O13 1.224(5) . ?
C4 C5 1.489(6) . ?
C5 C6 1.520(5) . ?
C6 S7 1.842(4) . ?
S7 C8 1.816(4) . ?
C8 C9 1.525(5) . ?
C9 O10 1.449(4) . ?
C9 C14 1.520(5) . ?
O10 C11 1.411(4) . ?
C11 C18 1.540(5) . ?
C14 O15 1.426(4) . ?
C14 C18 1.541(5) . ?
O15 C16 1.435(4) . ?
C16 O17 1.415(4) . ?
C16 C20 1.510(5) . ?
C16 C19 1.521(6) . ?
O17 C18 1.418(4) . ?
N21 C22 1.354(4) . ?
N21 C26 1.472(4) . ?
N21 C31 1.473(4) . ?
C22 O32 1.231(4) . ?
C22 N23 1.388(4) . ?
N23 C24 1.381(4) . ?
C24 O33 1.220(4) . ?
C24 C25 1.491(6) . ?
C25 C26 1.532(5) . ?
C26 S27 1.823(4) . ?
S27 C28 1.811(4) . ?
C28 C29 1.515(5) . ?
C29 O30 1.444(4) . ?
C29 C34 1.520(5) . ?
O30 C31 1.409(4) . ?
C31 C38 1.519(5) . ?
C34 O35 1.431(4) . ?
C34 C38 1.537(5) . ?
O35 C36 1.424(5) . ?
C36 O37 1.434(4) . ?
C36 C39 1.502(6) . ?
C36 C40 1.513(7) . ?
O37 C38 1.432(4) . ?

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
C2 N1 C6 123.1(3) . . ?
C2 N1 C11 116.6(3) . . ?
C6 N1 C11 117.4(3) . . ?
O12 C2 N1 122.2(3) . . ?
O12 C2 N3 119.8(3) . . ?
N1 C2 N3 117.9(3) . . ?
C4 N3 C2 125.8(3) . . ?
O13 C4 N3 121.2(4) . . ?
O13 C4 C5 124.8(3) . . ?
N3 C4 C5 113.9(3) . . ?
C4 C5 C6 114.5(3) . . ?
N1 C6 C5 110.3(3) . . ?
N1 C6 S7 110.7(2) . . ?
C5 C6 S7 112.4(3) . . ?
C8 S7 C6 97.84(19) . . ?
C9 C8 S7 115.2(3) . . ?
O10 C9 C14 105.1(3) . . ?
O10 C9 C8 111.3(3) . . ?
C14 C9 C8 115.2(3) . . ?
C11 O10 C9 109.7(3) . . ?
O10 C11 N1 109.3(3) . . ?
O10 C11 C18 107.6(2) . . ?
N1 C11 C18 113.3(3) . . ?
O15 C14 C9 112.2(3) . . ?
O15 C14 C18 104.4(3) . . ?
C9 C14 C18 105.3(3) . . ?
C14 O15 C16 109.8(2) . . ?
O17 C16 O15 106.0(3) . . ?
O17 C16 C20 108.4(3) . . ?
O15 C16 C20 109.7(3) . . ?
O17 C16 C19 110.8(3) . . ?
O15 C16 C19 109.9(3) . . ?
C20 C16 C19 112.0(3) . . ?
C16 O17 C18 108.7(3) . . ?
O17 C18 C11 112.9(3) . . ?
O17 C18 C14 104.9(2) . . ?
C11 C18 C14 104.3(3) . . ?
C22 N21 C26 122.3(3) . . ?
C22 N21 C31 115.2(3) . . ?
C26 N21 C31 119.9(3) . . ?
O32 C22 N21 122.2(3) . . ?
O32 C22 N23 119.3(3) . . ?
N21 C22 N23 118.5(3) . . ?
C24 N23 C22 124.5(3) . . ?
O33 C24 N23 121.1(4) . . ?
O33 C24 C25 125.1(3) . . ?
N23 C24 C25 113.7(3) . . ?
C24 C25 C26 111.9(3) . . ?
N21 C26 C25 108.9(3) . . ?
N21 C26 S27 112.0(2) . . ?
C25 C26 S27 107.5(3) . . ?
C28 S27 C26 101.87(18) . . ?
C29 C28 S27 113.6(2) . . ?
O30 C29 C28 110.0(3) . . ?
O30 C29 C34 106.0(3) . . ?
C28 C29 C34 113.1(3) . . ?
C31 O30 C29 109.5(3) . . ?
O30 C31 N21 110.6(3) . . ?
O30 C31 C38 107.4(3) . . ?
N21 C31 C38 116.0(3) . . ?
O35 C34 C29 111.4(3) . . ?
O35 C34 C38 103.9(3) . . ?
C29 C34 C38 104.7(3) . . ?
C36 O35 C34 107.4(3) . . ?
O35 C36 O37 103.7(3) . . ?
O35 C36 C39 108.8(4) . . ?
O37 C36 C39 109.1(3) . . ?
O35 C36 C40 113.0(4) . . ?
O37 C36 C40 109.2(4) . . ?
C39 C36 C40 112.6(3) . . ?
C38 O37 C36 107.0(3) . . ?
O37 C38 C31 107.3(3) . . ?
O37 C38 C34 104.9(3) . . ?
C31 C38 C34 105.4(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
C6 N1 C2 O12 172.6(3) . . . . ?
C11 N1 C2 O12 12.3(5) . . . . ?
C6 N1 C2 N3 -6.4(5) . . . . ?
C11 N1 C2 N3 -166.7(3) . . . . ?
O12 C2 N3 C4 176.1(3) . . . . ?
N1 C2 N3 C4 -4.9(5) . . . . ?
C2 N3 C4 O13 172.1(3) . . . . ?
C2 N3 C4 C5 -10.5(5) . . . . ?
O13 C4 C5 C6 -147.6(4) . . . . ?
N3 C4 C5 C6 35.2(5) . . . . ?
C2 N1 C6 C5 30.2(5) . . . . ?
C11 N1 C6 C5 -169.7(3) . . . . ?
C2 N1 C6 S7 -94.8(3) . . . . ?
C11 N1 C6 S7 65.3(4) . . . . ?
C4 C5 C6 N1 -43.8(5) . . . . ?
C4 C5 C6 S7 80.3(4) . . . . ?
N1 C6 S7 C8 -87.9(3) . . . . ?
C5 C6 S7 C8 148.3(3) . . . . ?
C6 S7 C8 C9 59.6(3) . . . . ?
S7 C8 C9 O10 -59.9(4) . . . . ?
S7 C8 C9 C14 59.6(4) . . . . ?
C14 C9 O10 C11 -30.0(3) . . . . ?
C8 C9 O10 C11 95.3(4) . . . . ?
C9 O10 C11 N1 -100.2(3) . . . . ?
C9 O10 C11 C18 23.2(3) . . . . ?
C2 N1 C11 O10 -177.5(3) . . . . ?
C6 N1 C11 O10 21.1(4) . . . . ?
C2 N1 C11 C18 62.6(4) . . . . ?
C6 N1 C11 C18 -98.8(4) . . . . ?
O10 C9 C14 O15 -88.7(3) . . . . ?
C8 C9 C14 O15 148.5(3) . . . . ?
O10 C9 C14 C18 24.2(3) . . . . ?
C8 C9 C14 C18 -98.6(3) . . . . ?
C9 C14 O15 C16 109.4(3) . . . . ?
C18 C14 O15 C16 -4.1(4) . . . . ?
C14 O15 C16 O17 18.1(4) . . . . ?
C14 O15 C16 C20 134.9(3) . . . . ?
C14 O15 C16 C19 -101.6(3) . . . . ?
O15 C16 O17 C18 -25.8(4) . . . . ?
C20 C16 O17 C18 -143.5(3) . . . . ?
C19 C16 O17 C18 93.3(3) . . . . ?
C16 O17 C18 C11 -90.0(3) . . . . ?
C16 O17 C18 C14 22.9(4) . . . . ?
O10 C11 C18 O17 106.4(3) . . . . ?
N1 C11 C18 O17 -132.6(3) . . . . ?
O10 C11 C18 C14 -6.8(3) . . . . ?
N1 C11 C18 C14 114.1(3) . . . . ?
O15 C14 C18 O17 -11.3(4) . . . . ?
C9 C14 C18 O17 -129.6(3) . . . . ?
O15 C14 C18 C11 107.5(3) . . . . ?
C9 C14 C18 C11 -10.8(3) . . . . ?
C26 N21 C22 O32 -177.2(3) . . . . ?
C31 N21 C22 O32 -15.1(5) . . . . ?
C26 N21 C22 N23 1.1(5) . . . . ?
C31 N21 C22 N23 163.2(3) . . . . ?
O32 C22 N23 C24 -173.0(3) . . . . ?
N21 C22 N23 C24 8.6(5) . . . . ?
C22 N23 C24 O33 -170.2(3) . . . . ?
C22 N23 C24 C25 14.0(5) . . . . ?
O33 C24 C25 C26 140.9(4) . . . . ?
N23 C24 C25 C26 -43.6(4) . . . . ?
C22 N21 C26 C25 -30.1(5) . . . . ?
C31 N21 C26 C25 168.6(3) . . . . ?
C22 N21 C26 S27 -148.9(3) . . . . ?
C31 N21 C26 S27 49.9(4) . . . . ?
C24 C25 C26 N21 50.2(4) . . . . ?
C24 C25 C26 S27 171.8(2) . . . . ?
N21 C26 S27 C28 -81.0(3) . . . . ?
C25 C26 S27 C28 159.4(2) . . . . ?
C26 S27 C28 C29 64.7(3) . . . . ?
S27 C28 C29 O30 -63.6(4) . . . . ?
S27 C28 C29 C34 54.7(4) . . . . ?
C28 C29 O30 C31 94.8(3) . . . . ?
C34 C29 O30 C31 -27.8(3) . . . . ?
C29 O30 C31 N21 -103.2(3) . . . . ?
C29 O30 C31 C38 24.2(3) . . . . ?
C22 N21 C31 O30 -130.5(3) . . . . ?
C26 N21 C31 O30 32.0(4) . . . . ?
C22 N21 C31 C38 106.9(4) . . . . ?
C26 N21 C31 C38 -90.5(4) . . . . ?
O30 C29 C34 O35 -92.1(3) . . . . ?
C28 C29 C34 O35 147.4(3) . . . . ?
O30 C29 C34 C38 19.6(3) . . . . ?
C28 C29 C34 C38 -101.0(3) . . . . ?
C29 C34 O35 C36 135.4(3) . . . . ?
C38 C34 O35 C36 23.3(4) . . . . ?
C34 O35 C36 O37 -36.1(4) . . . . ?
C34 O35 C36 C39 -152.2(3) . . . . ?
C34 O35 C36 C40 82.0(4) . . . . ?
O35 C36 O37 C38 34.7(4) . . . . ?
C39 C36 O37 C38 150.4(3) . . . . ?
C40 C36 O37 C38 -86.1(3) . . . . ?
C36 O37 C38 C31 -131.9(3) . . . . ?
C36 O37 C38 C34 -20.1(4) . . . . ?
O30 C31 C38 O37 100.7(3) . . . . ?
N21 C31 C38 O37 -135.0(3) . . . . ?
O30 C31 C38 C34 -10.7(3) . . . . ?
N21 C31 C38 C34 113.6(3) . . . . ?
O35 C34 C38 O37 -1.8(4) . . . . ?
C29 C34 C38 O37 -118.8(3) . . . . ?
O35 C34 C38 C31 111.4(3) . . . . ?
C29 C34 C38 C31 -5.6(4) . . . . ?

_refine_diff_density_max         0.538
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.046



