# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
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#######################################################################

data_mo_20220910ge_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2181031'
loop_
_audit_author_name
_audit_author_address
'Tao Guo'
;Henan University of Technology
China
;
_audit_update_record             
;
2022-06-22 deposited with the CCDC.	2023-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H23 N3 O5 S'
_chemical_formula_weight         525.56

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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'
'-x, -y, -z'

_cell_length_a                   7.1153(4)
_cell_length_b                   12.1904(7)
_cell_length_c                   14.8931(8)
_cell_angle_alpha                79.211(2)
_cell_angle_beta                 77.257(2)
_cell_angle_gamma                80.078(2)
_cell_volume                     1226.09(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    9940
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      27.51

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_F_000             548
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.180
_shelx_estimated_absorpt_T_min   0.956
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31127
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.391
_diffrn_reflns_theta_max         27.550
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             5555
_reflns_number_gt                4432
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0647P)²+0.1359P] 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_number_reflns         5555
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1150
_refine_ls_wR_factor_gt          0.1072
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.23589(5) 0.65143(3) 0.88580(2) 0.03703(12) Uani 1 1 d . . . . .
O1 O 0.47827(17) 0.74532(8) 1.01246(7) 0.0464(3) Uani 1 1 d . . . . .
O2 O 0.7427(3) 0.95334(14) 0.38544(10) 0.0856(5) Uani 1 1 d . . . . .
O3 O 0.7276(2) 1.11714(12) 0.42151(11) 0.0899(5) Uani 1 1 d . . . . .
O4 O 0.07870(16) 0.73811(10) 0.86947(9) 0.0590(3) Uani 1 1 d . . . . .
O5 O 0.22376(18) 0.58340(11) 0.97613(7) 0.0563(3) Uani 1 1 d . . . . .
N1 N 0.84198(17) 0.60911(10) 0.60818(7) 0.0355(3) Uani 1 1 d . . . . .
N2 N 0.77743(16) 0.49989(9) 0.74701(7) 0.0308(2) Uani 1 1 d . . . . .
N3 N 0.7401(2) 1.01493(13) 0.44136(11) 0.0595(4) Uani 1 1 d . . . . .
C3 C 0.7529(2) 0.96340(13) 0.53812(11) 0.0448(4) Uani 1 1 d . . . . .
C4 C 0.7573(2) 0.84856(12) 0.56197(10) 0.0391(3) Uani 1 1 d . . . . .
H16 H 0.751660 0.805004 0.517855 0.047 Uiso 1 1 calc R U . . .
C5 C 0.7704(2) 0.79784(12) 0.65301(9) 0.0346(3) Uani 1 1 d . . . . .
C6 C 0.77817(19) 0.67489(11) 0.67760(9) 0.0318(3) Uani 1 1 d . . . . .
C7 C 0.73227(19) 0.60978(11) 0.76396(8) 0.0299(3) Uani 1 1 d . . . . .
C8 C 0.64256(19) 0.63789(11) 0.85935(8) 0.0334(3) Uani 1 1 d . . . . .
H11 H 0.735294 0.670447 0.881735 0.040 Uiso 1 1 calc R U . . .
H20 H 0.616290 0.568809 0.901353 0.040 Uiso 1 1 calc R U . . .
C9 C 0.45178(19) 0.72091(11) 0.86223(8) 0.0297(3) Uani 1 1 d . . . . .
H10 H 0.457634 0.771837 0.802674 0.036 Uiso 1 1 calc R U . . .
C10 C 0.2765(2) 0.56184(12) 0.80230(9) 0.0348(3) Uani 1 1 d . . . . .
C11 C 0.3070(2) 0.44676(13) 0.82970(11) 0.0448(4) Uani 1 1 d . . . . .
H4 H 0.303427 0.416790 0.892158 0.054 Uiso 1 1 calc R U . . .
C12 C 0.3429(3) 0.37653(14) 0.76323(13) 0.0510(4) Uani 1 1 d . . . . .
H23 H 0.362939 0.298900 0.781707 0.061 Uiso 1 1 calc R U . . .
C13 C 0.3498(2) 0.41882(15) 0.67010(12) 0.0478(4) Uani 1 1 d . . . . .
C14 C 0.3986(3) 0.34110(19) 0.59815(15) 0.0708(6) Uani 1 1 d . . . . .
H24 H 0.537043 0.328686 0.577023 0.106 Uiso 1 1 calc R U . . .
H3 H 0.337375 0.374676 0.546336 0.106 Uiso 1 1 calc R U . . .
H2 H 0.352580 0.270406 0.625234 0.106 Uiso 1 1 calc R U . . .
C15 C 0.4223(2) 0.79074(11) 0.94158(8) 0.0325(3) Uani 1 1 d . . . . .
C16 C 0.32823(19) 0.90920(11) 0.93086(9) 0.0334(3) Uani 1 1 d . . . . .
C17 C 0.2867(2) 0.96310(13) 1.00921(10) 0.0397(3) Uani 1 1 d . . . . .
H9 H 0.318014 0.924011 1.065046 0.048 Uiso 1 1 calc R U . . .
C18 C 0.2000(2) 1.07354(13) 1.00468(12) 0.0478(4) Uani 1 1 d . . . . .
H8 H 0.170506 1.108270 1.057563 0.057 Uiso 1 1 calc R U . . .
C19 C 0.1571(2) 1.13217(14) 0.92205(14) 0.0541(4) Uani 1 1 d . . . . .
H5 H 0.099249 1.206896 0.918989 0.065 Uiso 1 1 calc R U . . .
C20 C 0.1992(3) 1.08110(14) 0.84346(13) 0.0545(4) Uani 1 1 d . . . . .
H6 H 0.170954 1.121705 0.787512 0.065 Uiso 1 1 calc R U . . .
C21 C 0.2836(2) 0.96950(12) 0.84761(10) 0.0437(4) Uani 1 1 d . . . . .
H7 H 0.310263 0.934937 0.794712 0.052 Uiso 1 1 calc R U . . .
C22 C 0.84149(19) 0.50410(12) 0.65092(8) 0.0330(3) Uani 1 1 d . . . . .
C23 C 0.8979(2) 0.40138(12) 0.61505(10) 0.0405(3) Uani 1 1 d . . . . .
H12 H 0.939506 0.401594 0.551286 0.049 Uiso 1 1 calc R U . . .
C24 C 0.8909(2) 0.30295(13) 0.67412(11) 0.0445(4) Uani 1 1 d . . . . .
H15 H 0.928020 0.235154 0.650823 0.053 Uiso 1 1 calc R U . . .
C25 C 0.8274(2) 0.30213(13) 0.77132(11) 0.0446(4) Uani 1 1 d . . . . .
H14 H 0.824003 0.233720 0.811276 0.054 Uiso 1 1 calc R U . . .
C26 C 0.7720(2) 0.39935(12) 0.80650(9) 0.0381(3) Uani 1 1 d . . . . .
H13 H 0.730619 0.398345 0.870367 0.046 Uiso 1 1 calc R U . . .
C27 C 0.7843(2) 0.86643(14) 0.71600(11) 0.0468(4) Uani 1 1 d . . . . .
H19 H 0.798745 0.833950 0.776204 0.056 Uiso 1 1 calc R U . . .
C28 C 0.7770(3) 0.98133(15) 0.69029(13) 0.0605(5) Uani 1 1 d . . . . .
H18 H 0.783175 1.025510 0.733884 0.073 Uiso 1 1 calc R U . . .
C29 C 0.7608(3) 1.03211(14) 0.60072(14) 0.0569(4) Uani 1 1 d . . . . .
H17 H 0.755301 1.109765 0.583256 0.068 Uiso 1 1 calc R U . . .
C1 C 0.2776(2) 0.60714(14) 0.70920(10) 0.0446(4) Uani 1 1 d . . . . .
H22 H 0.253916 0.684664 0.690903 0.053 Uiso 1 1 calc R U . . .
C2 C 0.3148(3) 0.53434(16) 0.64452(11) 0.0520(4) Uani 1 1 d . . . . .
H21 H 0.316314 0.563904 0.582136 0.062 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
S1 O4 1.4294(12) . ?
S1 O5 1.4355(11) . ?
S1 C10 1.7505(14) . ?
S1 C9 1.8165(13) . ?
O1 C15 1.2124(16) . ?
O2 N3 1.217(2) . ?
O3 N3 1.2179(19) . ?
N1 C22 1.3189(17) . ?
N1 C6 1.3769(16) . ?
N2 C26 1.3723(17) . ?
N2 C7 1.3798(17) . ?
N2 C22 1.3968(15) . ?
N3 C3 1.476(2) . ?
C3 C4 1.375(2) . ?
C3 C29 1.380(2) . ?
C4 C5 1.3970(19) . ?
C4 H16 0.9300 . ?
C5 C27 1.397(2) . ?
C5 C6 1.4692(19) . ?
C6 C7 1.3831(17) . ?
C7 C8 1.4999(16) . ?
C8 C9 1.5447(18) . ?
C8 H11 0.9700 . ?
C8 H20 0.9700 . ?
C9 C15 1.5397(17) . ?
C9 H10 0.9800 . ?
C10 C11 1.379(2) . ?
C10 C1 1.3918(19) . ?
C11 C12 1.381(2) . ?
C11 H4 0.9300 . ?
C12 C13 1.379(2) . ?
C12 H23 0.9300 . ?
C13 C2 1.382(2) . ?
C13 C14 1.506(2) . ?
C14 H24 0.9600 . ?
C14 H3 0.9600 . ?
C14 H2 0.9600 . ?
C15 C16 1.4788(19) . ?
C16 C21 1.390(2) . ?
C16 C17 1.3959(18) . ?
C17 C18 1.377(2) . ?
C17 H9 0.9300 . ?
C18 C19 1.371(2) . ?
C18 H8 0.9300 . ?
C19 C20 1.379(3) . ?
C19 H5 0.9300 . ?
C20 C21 1.385(2) . ?
C20 H6 0.9300 . ?
C21 H7 0.9300 . ?
C22 C23 1.4132(19) . ?
C23 C24 1.350(2) . ?
C23 H12 0.9300 . ?
C24 C25 1.417(2) . ?
C24 H15 0.9300 . ?
C25 C26 1.347(2) . ?
C25 H14 0.9300 . ?
C26 H13 0.9300 . ?
C27 C28 1.376(2) . ?
C27 H19 0.9300 . ?
C28 C29 1.382(3) . ?
C28 H18 0.9300 . ?
C29 H17 0.9300 . ?
C1 C2 1.383(2) . ?
C1 H22 0.9300 . ?
C2 H21 0.9300 . ?

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
O4 S1 O5 118.73(8) . . ?
O4 S1 C10 109.04(7) . . ?
O5 S1 C10 108.32(7) . . ?
O4 S1 C9 106.21(7) . . ?
O5 S1 C9 108.08(6) . . ?
C10 S1 C9 105.71(6) . . ?
C22 N1 C6 105.45(10) . . ?
C26 N2 C7 131.21(11) . . ?
C26 N2 C22 121.69(11) . . ?
C7 N2 C22 107.09(10) . . ?
O2 N3 O3 123.27(17) . . ?
O2 N3 C3 118.47(14) . . ?
O3 N3 C3 118.26(18) . . ?
C4 C3 C29 122.74(15) . . ?
C4 C3 N3 118.44(15) . . ?
C29 C3 N3 118.82(15) . . ?
C3 C4 C5 119.46(14) . . ?
C3 C4 H16 120.3 . . ?
C5 C4 H16 120.3 . . ?
C4 C5 C27 118.11(13) . . ?
C4 C5 C6 119.14(12) . . ?
C27 C5 C6 122.69(13) . . ?
N1 C6 C7 111.40(12) . . ?
N1 C6 C5 119.06(11) . . ?
C7 C6 C5 129.53(12) . . ?
N2 C7 C6 104.86(10) . . ?
N2 C7 C8 121.87(11) . . ?
C6 C7 C8 133.18(12) . . ?
C7 C8 C9 113.49(10) . . ?
C7 C8 H11 108.9 . . ?
C9 C8 H11 108.9 . . ?
C7 C8 H20 108.9 . . ?
C9 C8 H20 108.9 . . ?
H11 C8 H20 107.7 . . ?
C15 C9 C8 110.58(10) . . ?
C15 C9 S1 105.07(8) . . ?
C8 C9 S1 113.37(9) . . ?
C15 C9 H10 109.2 . . ?
C8 C9 H10 109.2 . . ?
S1 C9 H10 109.2 . . ?
C11 C10 C1 120.69(13) . . ?
C11 C10 S1 119.43(11) . . ?
C1 C10 S1 119.88(11) . . ?
C10 C11 C12 119.18(14) . . ?
C10 C11 H4 120.4 . . ?
C12 C11 H4 120.4 . . ?
C13 C12 C11 121.56(15) . . ?
C13 C12 H23 119.2 . . ?
C11 C12 H23 119.2 . . ?
C12 C13 C2 118.22(14) . . ?
C12 C13 C14 120.75(17) . . ?
C2 C13 C14 121.02(16) . . ?
C13 C14 H24 109.5 . . ?
C13 C14 H3 109.5 . . ?
H24 C14 H3 109.5 . . ?
C13 C14 H2 109.5 . . ?
H24 C14 H2 109.5 . . ?
H3 C14 H2 109.5 . . ?
O1 C15 C16 121.60(12) . . ?
O1 C15 C9 117.84(12) . . ?
C16 C15 C9 120.55(11) . . ?
C21 C16 C17 118.86(13) . . ?
C21 C16 C15 123.88(12) . . ?
C17 C16 C15 117.24(12) . . ?
C18 C17 C16 120.69(14) . . ?
C18 C17 H9 119.7 . . ?
C16 C17 H9 119.7 . . ?
C19 C18 C17 119.85(15) . . ?
C19 C18 H8 120.1 . . ?
C17 C18 H8 120.1 . . ?
C18 C19 C20 120.45(15) . . ?
C18 C19 H5 119.8 . . ?
C20 C19 H5 119.8 . . ?
C19 C20 C21 120.17(16) . . ?
C19 C20 H6 119.9 . . ?
C21 C20 H6 119.9 . . ?
C20 C21 C16 119.96(14) . . ?
C20 C21 H7 120.0 . . ?
C16 C21 H7 120.0 . . ?
N1 C22 N2 111.15(11) . . ?
N1 C22 C23 130.45(12) . . ?
N2 C22 C23 118.38(12) . . ?
C24 C23 C22 119.45(13) . . ?
C24 C23 H12 120.3 . . ?
C22 C23 H12 120.3 . . ?
C23 C24 C25 120.51(14) . . ?
C23 C24 H15 119.7 . . ?
C25 C24 H15 119.7 . . ?
C26 C25 C24 120.72(14) . . ?
C26 C25 H14 119.6 . . ?
C24 C25 H14 119.6 . . ?
C25 C26 N2 119.23(13) . . ?
C25 C26 H13 120.4 . . ?
N2 C26 H13 120.4 . . ?
C28 C27 C5 121.00(15) . . ?
C28 C27 H19 119.5 . . ?
C5 C27 H19 119.5 . . ?
C27 C28 C29 121.05(16) . . ?
C27 C28 H18 119.5 . . ?
C29 C28 H18 119.5 . . ?
C3 C29 C28 117.60(15) . . ?
C3 C29 H17 121.2 . . ?
C28 C29 H17 121.2 . . ?
C2 C1 C10 118.55(14) . . ?
C2 C1 H22 120.7 . . ?
C10 C1 H22 120.7 . . ?
C13 C2 C1 121.77(14) . . ?
C13 C2 H21 119.1 . . ?
C1 C2 H21 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
O2 N3 C3 C4 -3.2(2) . . . . ?
O3 N3 C3 C4 176.82(16) . . . . ?
O2 N3 C3 C29 176.52(17) . . . . ?
O3 N3 C3 C29 -3.5(2) . . . . ?
C29 C3 C4 C5 0.0(2) . . . . ?
N3 C3 C4 C5 179.65(13) . . . . ?
C3 C4 C5 C27 -1.8(2) . . . . ?
C3 C4 C5 C6 -179.07(13) . . . . ?
C22 N1 C6 C7 -1.79(15) . . . . ?
C22 N1 C6 C5 177.26(12) . . . . ?
C4 C5 C6 N1 23.24(19) . . . . ?
C27 C5 C6 N1 -153.84(14) . . . . ?
C4 C5 C6 C7 -157.90(14) . . . . ?
C27 C5 C6 C7 25.0(2) . . . . ?
C26 N2 C7 C6 176.16(14) . . . . ?
C22 N2 C7 C6 -2.15(14) . . . . ?
C26 N2 C7 C8 -6.9(2) . . . . ?
C22 N2 C7 C8 174.83(12) . . . . ?
N1 C6 C7 N2 2.48(15) . . . . ?
C5 C6 C7 N2 -176.44(13) . . . . ?
N1 C6 C7 C8 -173.99(14) . . . . ?
C5 C6 C7 C8 7.1(3) . . . . ?
N2 C7 C8 C9 -125.54(13) . . . . ?
C6 C7 C8 C9 50.5(2) . . . . ?
C7 C8 C9 C15 -151.62(11) . . . . ?
C7 C8 C9 S1 90.67(12) . . . . ?
O4 S1 C9 C15 69.38(10) . . . . ?
O5 S1 C9 C15 -59.04(10) . . . . ?
C10 S1 C9 C15 -174.85(8) . . . . ?
O4 S1 C9 C8 -169.76(9) . . . . ?
O5 S1 C9 C8 61.82(10) . . . . ?
C10 S1 C9 C8 -53.98(10) . . . . ?
O4 S1 C10 C11 -135.95(13) . . . . ?
O5 S1 C10 C11 -5.41(15) . . . . ?
C9 S1 C10 C11 110.23(13) . . . . ?
O4 S1 C10 C1 44.03(14) . . . . ?
O5 S1 C10 C1 174.57(12) . . . . ?
C9 S1 C10 C1 -69.79(13) . . . . ?
C1 C10 C11 C12 1.3(2) . . . . ?
S1 C10 C11 C12 -178.68(12) . . . . ?
C10 C11 C12 C13 0.3(3) . . . . ?
C11 C12 C13 C2 -1.6(2) . . . . ?
C11 C12 C13 C14 177.06(16) . . . . ?
C8 C9 C15 O1 -34.32(17) . . . . ?
S1 C9 C15 O1 88.37(13) . . . . ?
C8 C9 C15 C16 145.84(12) . . . . ?
S1 C9 C15 C16 -91.48(12) . . . . ?
O1 C15 C16 C21 171.66(14) . . . . ?
C9 C15 C16 C21 -8.5(2) . . . . ?
O1 C15 C16 C17 -6.9(2) . . . . ?
C9 C15 C16 C17 172.96(12) . . . . ?
C21 C16 C17 C18 1.1(2) . . . . ?
C15 C16 C17 C18 179.72(13) . . . . ?
C16 C17 C18 C19 -1.3(2) . . . . ?
C17 C18 C19 C20 0.4(3) . . . . ?
C18 C19 C20 C21 0.7(3) . . . . ?
C19 C20 C21 C16 -0.8(3) . . . . ?
C17 C16 C21 C20 0.0(2) . . . . ?
C15 C16 C21 C20 -178.55(15) . . . . ?
C6 N1 C22 N2 0.35(15) . . . . ?
C6 N1 C22 C23 -178.07(15) . . . . ?
C26 N2 C22 N1 -177.34(12) . . . . ?
C7 N2 C22 N1 1.17(15) . . . . ?
C26 N2 C22 C23 1.30(19) . . . . ?
C7 N2 C22 C23 179.81(12) . . . . ?
N1 C22 C23 C24 177.47(15) . . . . ?
N2 C22 C23 C24 -0.9(2) . . . . ?
C22 C23 C24 C25 0.1(2) . . . . ?
C23 C24 C25 C26 0.4(2) . . . . ?
C24 C25 C26 N2 0.1(2) . . . . ?
C7 N2 C26 C25 -179.00(14) . . . . ?
C22 N2 C26 C25 -0.9(2) . . . . ?
C4 C5 C27 C28 2.7(2) . . . . ?
C6 C5 C27 C28 179.82(15) . . . . ?
C5 C27 C28 C29 -1.7(3) . . . . ?
C4 C3 C29 C28 1.1(3) . . . . ?
N3 C3 C29 C28 -178.58(16) . . . . ?
C27 C28 C29 C3 -0.2(3) . . . . ?
C11 C10 C1 C2 -1.6(2) . . . . ?
S1 C10 C1 C2 178.44(12) . . . . ?
C12 C13 C2 C1 1.3(2) . . . . ?
C14 C13 C2 C1 -177.32(16) . . . . ?
C10 C1 C2 C13 0.2(2) . . . . ?

_refine_diff_density_max         0.345
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.054



