# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_190910_c8_d_2nd_0m
_audit_block_doi                 10.5517/ccdc.csd.cc24sb4f
_database_code_depnum_ccdc_archive 'CCDC 1989584'
loop_
_audit_author_name
_audit_author_address
'Yao Ma'
;South China University of Technology
China
;
_audit_update_record             
;
2020-03-11 deposited with the CCDC.	2020-09-10 downloaded from the CCDC.
;
_audit_creation_date             2019-09-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C2 H6 O S), C45 H54 N4 O7'
_chemical_formula_sum            'C49 H66 N4 O9 S2'
_chemical_formula_weight         919.17
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.1505(7)
_cell_length_b                   6.3979(3)
_cell_length_c                   40.9165(16)
_cell_angle_alpha                90
_cell_angle_beta                 103.3670(10)
_cell_angle_gamma                90
_cell_volume                     4877.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5445
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.936
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1481 before and 0.0499 after correction.
The Ratio of minimum to maximum transmission is 0.8860.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            20037
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.267
_diffrn_reflns_theta_min         2.620
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3595
_reflns_number_total             5374
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         5374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0608
_refine_ls_restrained_S_all      1.026
_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)+(0.0651P)²+9.9737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1653
_refine_special_details          ?
_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
2.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,
 H20B), C21(H21A,H21B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2A), C2(H2B), C3(H3), C5(H5), C8(H8), C11(H11), C12(H12), C14(H14),
 C15(H15)
2.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C23(H23A,H23B,H23C)
2.d Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
S1 S 0.63563(4) 0.90804(14) 0.35660(2) 0.0398(2) Uani 1 1 d . . . . .
O5 O 0.55915(11) 0.9078(4) 0.35836(6) 0.0583(7) Uani 1 1 d . . . . .
C24 C 0.64258(17) 1.0815(5) 0.32351(8) 0.0450(8) Uani 1 1 d . . . . .
H24A H 0.607277 1.042371 0.303019 0.068 Uiso 1 1 calc GR . . . .
H24B H 0.690976 1.072819 0.319457 0.068 Uiso 1 1 calc GR . . . .
H24C H 0.633324 1.224856 0.329814 0.068 Uiso 1 1 calc GR . . . .
C25 C 0.6510(2) 0.6737(6) 0.33721(9) 0.0629(10) Uani 1 1 d . . . . .
H25A H 0.640273 0.555229 0.350428 0.094 Uiso 1 1 calc GR . . . .
H25B H 0.701322 0.667138 0.335802 0.094 Uiso 1 1 calc GR . . . .
H25C H 0.619897 0.667680 0.314541 0.094 Uiso 1 1 calc GR . . . .
O1 O 0.500000 1.9768(5) 0.250000 0.0374(7) Uani 1 2 d S T P . .
O2 O 0.28628(9) 1.3629(3) 0.29896(5) 0.0338(5) Uani 1 1 d . . . . .
H2 H 0.302512 1.252267 0.308944 0.051 Uiso 1 1 calc GR . . . .
O3 O 0.29277(9) 0.8455(3) 0.34915(5) 0.0368(5) Uani 1 1 d . . . . .
O4 O 0.44096(11) 0.0541(3) 0.42807(5) 0.0390(5) Uani 1 1 d . . . . .
N1 N 0.38182(11) 1.0829(4) 0.32366(5) 0.0264(5) Uani 1 1 d . . . . .
N2 N 0.40453(11) 0.9067(4) 0.34205(5) 0.0273(5) Uani 1 1 d . . . . .
H2A H 0.449757 0.867540 0.345958 0.033 Uiso 1 1 calc R . . . .
C1 C 0.33841(12) 1.4585(5) 0.28731(6) 0.0265(6) Uani 1 1 d . . . . .
C2 C 0.32318(14) 1.6480(5) 0.27051(6) 0.0322(6) Uani 1 1 d . . . . .
H2B H 0.276480 1.706508 0.267241 0.039 Uiso 1 1 calc R . . . .
C3 C 0.37531(13) 1.7514(5) 0.25858(6) 0.0294(6) Uani 1 1 d . . . . .
H3 H 0.364533 1.882950 0.247834 0.035 Uiso 1 1 calc R . . . .
C4 C 0.44381(13) 1.6659(4) 0.26203(6) 0.0245(6) Uani 1 1 d . . . . .
C5 C 0.45843(13) 1.4755(4) 0.27854(6) 0.0255(6) Uani 1 1 d . . . . .
H5 H 0.504559 1.414853 0.280721 0.031 Uiso 1 1 calc R . . . .
C6 C 0.40783(13) 1.3706(4) 0.29199(6) 0.0244(6) Uani 1 1 d . . . . .
C7 C 0.500000 1.7844(7) 0.250000 0.0274(8) Uani 1 2 d S T P . .
C8 C 0.42776(13) 1.1797(4) 0.31091(6) 0.0273(6) Uani 1 1 d . . . . .
H8 H 0.475081 1.126197 0.313885 0.033 Uiso 1 1 calc R . . . .
C9 C 0.35586(13) 0.7928(4) 0.35420(6) 0.0274(6) Uani 1 1 d . . . . .
C10 C 0.38367(13) 0.6003(4) 0.37322(6) 0.0268(6) Uani 1 1 d . . . . .
C11 C 0.45464(14) 0.5326(5) 0.38023(6) 0.0321(6) Uani 1 1 d . . . . .
H11 H 0.489341 0.613048 0.372529 0.039 Uiso 1 1 calc R . . . .
C12 C 0.47587(14) 0.3513(5) 0.39813(7) 0.0342(7) Uani 1 1 d . . . . .
H12 H 0.524581 0.307810 0.402519 0.041 Uiso 1 1 calc R . . . .
C13 C 0.42587(14) 0.2333(5) 0.40965(6) 0.0304(6) Uani 1 1 d . . . . .
C14 C 0.35466(15) 0.2944(5) 0.40233(7) 0.0380(7) Uani 1 1 d . . . . .
H14 H 0.319867 0.211341 0.409497 0.046 Uiso 1 1 calc R . . . .
C15 C 0.33434(14) 0.4763(5) 0.38460(7) 0.0349(7) Uani 1 1 d . . . . .
H15 H 0.285447 0.518130 0.380018 0.042 Uiso 1 1 calc R . . . .
C16 C 0.51537(16) -0.0021(5) 0.43993(7) 0.0380(7) Uani 1 1 d . . . . .
H16A H 0.542496 0.116945 0.452172 0.046 Uiso 1 1 calc R . . . .
H16B H 0.536394 -0.037090 0.420670 0.046 Uiso 1 1 calc R . . . .
C17 C 0.52034(16) -0.1884(5) 0.46302(7) 0.0383(7) Uani 1 1 d . . . . .
H17A H 0.496933 -0.310490 0.450125 0.046 Uiso 1 1 calc R . . . .
H17B H 0.494732 -0.157524 0.480891 0.046 Uiso 1 1 calc R . . . .
C18 C 0.59797(17) -0.2399(5) 0.47878(8) 0.0441(8) Uani 1 1 d . . . . .
H18A H 0.619812 -0.119830 0.492712 0.053 Uiso 1 1 calc R . . . .
H18B H 0.623895 -0.257554 0.460643 0.053 Uiso 1 1 calc R . . . .
C19 C 0.60890(17) -0.4349(5) 0.50044(7) 0.0414(7) Uani 1 1 d . . . . .
H19A H 0.590326 -0.557252 0.486275 0.050 Uiso 1 1 calc R . . . .
H19B H 0.580790 -0.421818 0.517825 0.050 Uiso 1 1 calc R . . . .
C20 C 0.68748(17) -0.4727(5) 0.51755(7) 0.0422(8) Uani 1 1 d . . . . .
H20A H 0.715747 -0.475808 0.500128 0.051 Uiso 1 1 calc R . . . .
H20B H 0.704921 -0.353196 0.532601 0.051 Uiso 1 1 calc R . . . .
C21 C 0.70179(16) -0.6730(5) 0.53790(7) 0.0402(7) Uani 1 1 d . . . . .
H21A H 0.688477 -0.793929 0.522636 0.048 Uiso 1 1 calc R . . . .
H21B H 0.670960 -0.675818 0.554269 0.048 Uiso 1 1 calc R . . . .
C22 C 0.78001(16) -0.6951(6) 0.55674(7) 0.0435(8) Uani 1 1 d . . . . .
H22A H 0.810512 -0.699704 0.540245 0.052 Uiso 1 1 calc R . . . .
H22B H 0.794000 -0.570079 0.571014 0.052 Uiso 1 1 calc R . . . .
C23 C 0.79445(17) -0.8894(6) 0.57874(8) 0.0521(9) Uani 1 1 d . . . . .
H23A H 0.780276 -1.014021 0.564858 0.078 Uiso 1 1 calc GR . . . .
H23B H 0.766644 -0.882169 0.596035 0.078 Uiso 1 1 calc GR . . . .
H23C H 0.845717 -0.897255 0.589501 0.078 Uiso 1 1 calc GR . . . .


_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 O5 1.483(2) . ?
S1 C24 1.779(3) . ?
S1 C25 1.753(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
O1 C7 1.231(5) . ?
O2 H2 0.8400 . ?
O2 C1 1.349(3) . ?
O3 C9 1.225(3) . ?
O4 C13 1.366(3) . ?
O4 C16 1.441(3) . ?
N1 N2 1.369(3) . ?
N1 C8 1.281(3) . ?
N2 H2A 0.8800 . ?
N2 C9 1.364(3) . ?
C1 C2 1.390(4) . ?
C1 C6 1.415(3) . ?
C2 H2B 0.9500 . ?
C2 C3 1.378(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.398(3) . ?
C4 C5 1.389(4) . ?
C4 C7 1.490(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(3) . ?
C6 C8 1.449(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.488(4) . ?
C10 C11 1.392(4) . ?
C10 C15 1.393(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(4) . ?
C13 C14 1.383(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(4) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.510(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.514(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.516(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.525(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.518(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.525(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.523(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
O5 S1 C24 106.62(14) . . ?
O5 S1 C25 106.98(18) . . ?
C25 S1 C24 98.00(17) . . ?
S1 C24 H24A 109.5 . . ?
S1 C24 H24B 109.5 . . ?
S1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
S1 C25 H25A 109.5 . . ?
S1 C25 H25B 109.5 . . ?
S1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C1 O2 H2 109.5 . . ?
C13 O4 C16 117.5(2) . . ?
C8 N1 N2 117.5(2) . . ?
N1 N2 H2A 120.6 . . ?
C9 N2 N1 118.9(2) . . ?
C9 N2 H2A 120.6 . . ?
O2 C1 C2 118.8(2) . . ?
O2 C1 C6 121.4(2) . . ?
C2 C1 C6 119.8(2) . . ?
C1 C2 H2B 119.8 . . ?
C3 C2 C1 120.5(2) . . ?
C3 C2 H2B 119.8 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.1(3) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C7 120.0(3) . . ?
C5 C4 C3 118.1(2) . . ?
C5 C4 C7 121.8(2) . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.3(2) . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C8 122.0(2) . . ?
C5 C6 C1 118.2(2) . . ?
C5 C6 C8 119.7(2) . . ?
O1 C7 C4 120.59(17) . . ?
O1 C7 C4 120.59(18) . 2_655 ?
C4 C7 C4 118.8(3) . 2_655 ?
N1 C8 C6 120.3(2) . . ?
N1 C8 H8 119.9 . . ?
C6 C8 H8 119.9 . . ?
O3 C9 N2 121.5(3) . . ?
O3 C9 C10 122.4(2) . . ?
N2 C9 C10 116.1(2) . . ?
C11 C10 C9 125.4(2) . . ?
C11 C10 C15 117.3(3) . . ?
C15 C10 C9 117.2(2) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.6(2) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
O4 C13 C12 124.8(2) . . ?
O4 C13 C14 115.4(2) . . ?
C14 C13 C12 119.8(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(3) . . ?
C15 C14 H14 120.1 . . ?
C10 C15 H15 119.1 . . ?
C14 C15 C10 121.7(3) . . ?
C14 C15 H15 119.1 . . ?
O4 C16 H16A 109.9 . . ?
O4 C16 H16B 109.9 . . ?
O4 C16 C17 108.8(2) . . ?
H16A C16 H16B 108.3 . . ?
C17 C16 H16A 109.9 . . ?
C17 C16 H16B 109.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 C18 110.6(2) . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C17 C18 H18A 108.6 . . ?
C17 C18 H18B 108.6 . . ?
C17 C18 C19 114.7(3) . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 H18A 108.6 . . ?
C19 C18 H18B 108.6 . . ?
C18 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
C18 C19 C20 112.8(3) . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C19 C20 H20A 108.6 . . ?
C19 C20 H20B 108.6 . . ?
H20A C20 H20B 107.5 . . ?
C21 C20 C19 114.8(3) . . ?
C21 C20 H20A 108.6 . . ?
C21 C20 H20B 108.6 . . ?
C20 C21 H21A 109.0 . . ?
C20 C21 H21B 109.0 . . ?
C20 C21 C22 112.8(3) . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
C21 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 C21 113.4(3) . . ?
C23 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

_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_191111_c12_0m
_audit_block_doi                 10.5517/ccdc.csd.cc24sb5g
_database_code_depnum_ccdc_archive 'CCDC 1989585'
loop_
_audit_author_name
_audit_author_address
'Yao Ma'
;South China University of Technology
China
;
_audit_update_record             
;
2020-03-11 deposited with the CCDC.	2020-09-10 downloaded from the CCDC.
;
_audit_creation_date             2019-11-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H70 N4 O7, 2(C2 H6 O S)'
_chemical_formula_sum            'C57 H82 N4 O9 S2'
_chemical_formula_weight         1031.38
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.0945(6)
_cell_length_b                   6.4082(2)
_cell_length_c                   46.0712(15)
_cell_angle_alpha                90
_cell_angle_beta                 95.0340(10)
_cell_angle_gamma                90
_cell_volume                     5615.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8737
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.947
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0693 before and 0.0441 after correction.
The Ratio of minimum to maximum transmission is 0.8790.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            25705
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.107
_diffrn_reflns_theta_min         2.245
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4826
_reflns_number_total             6182
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         6182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0459P)²+3.7228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1062
_refine_special_details          ?
_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 C(H,H,H,H,H,H) groups, All O(H) groups
2. Others
 Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(S1A)=1-FVAR(1)
 Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(S1)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,
 H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B),
 C25(H25A,H25B), C26(H26A,H26B)
3.b Aromatic/amide H refined with riding coordinates:
 N2(H2A), C3(H3), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C14(H14), C15(H15)
3.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C28(H28D,H28E,H28F), C29(H29A,H29B,
 H29C), C29(H29D,H29E,H29F)
3.d Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.500000 -1.2209(2) 0.250000 0.0370(4) Uani 1 2 d S T P . .
O2 O 0.27040(5) -0.60860(18) 0.29249(2) 0.0334(3) Uani 1 1 d . . . . .
H2 H 0.283465 -0.497958 0.301115 0.050 Uiso 1 1 calc GR . . . .
O3 O 0.26142(5) -0.09200(18) 0.33627(2) 0.0377(3) Uani 1 1 d . . . . .
O4 O 0.38639(6) 0.70078(18) 0.40389(2) 0.0397(3) Uani 1 1 d . . . . .
N1 N 0.35845(6) -0.32886(19) 0.31387(2) 0.0262(3) Uani 1 1 d . . . . .
N2 N 0.37571(6) -0.15364(19) 0.32984(3) 0.0277(3) Uani 1 1 d . . . . .
H2A H 0.419904 -0.115015 0.333215 0.033 Uiso 1 1 calc R . . . .
C1 C 0.500000 -1.0288(3) 0.250000 0.0266(4) Uani 1 2 d S T P . .
C2 C 0.44000(7) -0.9113(2) 0.26043(3) 0.0250(3) Uani 1 1 d . . . . .
C3 C 0.44966(7) -0.7210(2) 0.27480(3) 0.0260(3) Uani 1 1 d . . . . .
H3 H 0.495252 -0.660525 0.276775 0.031 Uiso 1 1 calc R . . . .
C4 C 0.39438(7) -0.6163(2) 0.28640(3) 0.0245(3) Uani 1 1 d . . . . .
C5 C 0.32641(7) -0.7037(2) 0.28238(3) 0.0254(3) Uani 1 1 d . . . . .
C6 C 0.31611(8) -0.8931(3) 0.26782(3) 0.0315(3) Uani 1 1 d . . . . .
H6 H 0.270229 -0.951080 0.264945 0.038 Uiso 1 1 calc R . . . .
C7 C 0.37210(8) -0.9969(2) 0.25755(3) 0.0291(3) Uani 1 1 d . . . . .
H7 H 0.364622 -1.128727 0.248352 0.035 Uiso 1 1 calc R . . . .
C8 C 0.40852(7) -0.4259(2) 0.30286(3) 0.0277(3) Uani 1 1 d . . . . .
H8 H 0.455092 -0.372724 0.305488 0.033 Uiso 1 1 calc R . . . .
C9 C 0.32314(7) -0.0393(2) 0.34050(3) 0.0266(3) Uani 1 1 d . . . . .
C10 C 0.34533(7) 0.1535(2) 0.35679(3) 0.0269(3) Uani 1 1 d . . . . .
C11 C 0.41429(8) 0.2199(2) 0.36262(3) 0.0321(3) Uani 1 1 d . . . . .
H11 H 0.451271 0.139162 0.355836 0.039 Uiso 1 1 calc R . . . .
C12 C 0.43039(8) 0.4021(3) 0.37819(3) 0.0341(4) Uani 1 1 d . . . . .
H12 H 0.477947 0.444663 0.382090 0.041 Uiso 1 1 calc R . . . .
C13 C 0.37655(8) 0.5215(2) 0.38800(3) 0.0309(3) Uani 1 1 d . . . . .
C14 C 0.30741(8) 0.4598(3) 0.38179(3) 0.0370(4) Uani 1 1 d . . . . .
H14 H 0.270339 0.542937 0.388009 0.044 Uiso 1 1 calc R . . . .
C15 C 0.29237(8) 0.2780(3) 0.36660(3) 0.0342(4) Uani 1 1 d . . . . .
H15 H 0.244731 0.236295 0.362698 0.041 Uiso 1 1 calc R . . . .
C16 C 0.45709(9) 0.7536(3) 0.41435(3) 0.0377(4) Uani 1 1 d . . . . .
H16A H 0.484722 0.787869 0.397776 0.045 Uiso 1 1 calc R . . . .
H16B H 0.479806 0.634107 0.425049 0.045 Uiso 1 1 calc R . . . .
C17 C 0.45455(9) 0.9403(3) 0.43440(3) 0.0377(4) Uani 1 1 d . . . . .
H17A H 0.422449 0.910164 0.449625 0.045 Uiso 1 1 calc R . . . .
H17B H 0.435853 1.062522 0.423095 0.045 Uiso 1 1 calc R . . . .
C18 C 0.52738(9) 0.9909(3) 0.44874(4) 0.0405(4) Uani 1 1 d . . . . .
H18A H 0.559803 1.010547 0.433334 0.049 Uiso 1 1 calc R . . . .
H18B H 0.544538 0.870271 0.460759 0.049 Uiso 1 1 calc R . . . .
C19 C 0.53000(9) 1.1848(3) 0.46788(4) 0.0395(4) Uani 1 1 d . . . . .
H19A H 0.516257 1.307469 0.455620 0.047 Uiso 1 1 calc R . . . .
H19B H 0.495227 1.169750 0.482468 0.047 Uiso 1 1 calc R . . . .
C20 C 0.60209(9) 1.2245(3) 0.48369(4) 0.0403(4) Uani 1 1 d . . . . .
H20A H 0.637166 1.231643 0.469122 0.048 Uiso 1 1 calc R . . . .
H20B H 0.614668 1.104560 0.496664 0.048 Uiso 1 1 calc R . . . .
C21 C 0.60686(9) 1.4239(3) 0.50180(4) 0.0397(4) Uani 1 1 d . . . . .
H21A H 0.594488 1.544233 0.488875 0.048 Uiso 1 1 calc R . . . .
H21B H 0.571918 1.417099 0.516429 0.048 Uiso 1 1 calc R . . . .
C22 C 0.67921(9) 1.4606(3) 0.51742(4) 0.0413(4) Uani 1 1 d . . . . .
H22A H 0.714412 1.458726 0.502874 0.050 Uiso 1 1 calc R . . . .
H22B H 0.690328 1.343904 0.531139 0.050 Uiso 1 1 calc R . . . .
C23 C 0.68621(9) 1.6654(3) 0.53427(4) 0.0407(4) Uani 1 1 d . . . . .
H23A H 0.673180 1.781998 0.520769 0.049 Uiso 1 1 calc R . . . .
H23B H 0.652622 1.664837 0.549467 0.049 Uiso 1 1 calc R . . . .
C24 C 0.75977(9) 1.7037(3) 0.54865(4) 0.0410(4) Uani 1 1 d . . . . .
H24A H 0.793293 1.702531 0.533433 0.049 Uiso 1 1 calc R . . . .
H24B H 0.772537 1.587255 0.562216 0.049 Uiso 1 1 calc R . . . .
C25 C 0.76804(9) 1.9084(3) 0.56540(4) 0.0395(4) Uani 1 1 d . . . . .
H25A H 0.758525 2.025804 0.551645 0.047 Uiso 1 1 calc R . . . .
H25B H 0.732634 1.914006 0.579844 0.047 Uiso 1 1 calc R . . . .
C26 C 0.84081(9) 1.9363(3) 0.58113(4) 0.0433(4) Uani 1 1 d . . . . .
H26A H 0.875848 1.941827 0.566536 0.052 Uiso 1 1 calc R . . . .
H26B H 0.851835 1.813260 0.593712 0.052 Uiso 1 1 calc R . . . .
C27 C 0.84765(10) 2.1324(3) 0.59978(4) 0.0517(5) Uani 1 1 d . . . . .
H27A H 0.836344 2.254967 0.587527 0.078 Uiso 1 1 calc GR . . . .
H27B H 0.895938 2.144204 0.608770 0.078 Uiso 1 1 calc GR . . . .
H27C H 0.815086 2.124426 0.615036 0.078 Uiso 1 1 calc GR . . . .
O5 O 0.52513(6) -0.1568(2) 0.34414(3) 0.0565(4) Uani 1 1 d . . . . .
C28 C 0.61997(9) -0.3253(3) 0.31363(4) 0.0450(4) Uani 1 1 d . . . . .
H28A H 0.610417 -0.469692 0.319090 0.068 Uiso 0.9210(15) 1 calc GR . . A 1
H28B H 0.669369 -0.312104 0.309669 0.068 Uiso 0.9210(15) 1 calc GR . . A 1
H28C H 0.589699 -0.287758 0.296131 0.068 Uiso 0.9210(15) 1 calc GR . . A 1
H28D H 0.623435 -0.403771 0.331962 0.068 Uiso 0.0790(15) 1 calc GR . . A 2
H28E H 0.667223 -0.300417 0.307610 0.068 Uiso 0.0790(15) 1 calc GR . . A 2
H28F H 0.592507 -0.405743 0.298534 0.068 Uiso 0.0790(15) 1 calc GR . . A 2
C29 C 0.62377(12) 0.0818(3) 0.32626(5) 0.0624(6) Uani 1 1 d . . . . .
H29A H 0.597399 0.093469 0.307104 0.094 Uiso 0.9210(15) 1 calc GR . . A 1
H29B H 0.674290 0.085653 0.323959 0.094 Uiso 0.9210(15) 1 calc GR . . A 1
H29C H 0.611393 0.198296 0.338607 0.094 Uiso 0.9210(15) 1 calc GR . . A 1
H29D H 0.597462 0.210846 0.328794 0.094 Uiso 0.0790(15) 1 calc GR . . A 2
H29E H 0.655233 0.101086 0.310779 0.094 Uiso 0.0790(15) 1 calc GR . . A 2
H29F H 0.651560 0.047189 0.344529 0.094 Uiso 0.0790(15) 1 calc GR . . A 2
S1 S 0.60262(2) -0.15565(7) 0.34266(2) 0.03440(15) Uani 0.9210(15) 1 d . . . A
1
S1A S 0.5772(4) -0.0790(12) 0.31876(14) 0.058(2) Uani 0.0790(15) 1 d . . . A 2


_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 C1 1.231(3) . ?
O2 H2 0.8400 . ?
O2 C5 1.3489(16) . ?
O3 C9 1.2250(17) . ?
O4 C13 1.3665(18) . ?
O4 C16 1.434(2) . ?
N1 N2 1.3669(16) . ?
N1 C8 1.2820(18) . ?
N2 H2A 0.8800 . ?
N2 C9 1.3681(18) . ?
C1 C2 1.4858(17) . ?
C1 C2 1.4857(17) 2_655 ?
C2 C3 1.392(2) . ?
C2 C7 1.4034(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.3958(19) . ?
C4 C5 1.4109(19) . ?
C4 C8 1.450(2) . ?
C5 C6 1.392(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.378(2) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.488(2) . ?
C10 C11 1.387(2) . ?
C10 C15 1.394(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(2) . ?
C13 C14 1.384(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(2) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.515(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.521(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.522(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.521(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.525(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.519(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.525(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.519(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.523(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.520(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.521(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O5 S1 1.4872(12) . ?
O5 S1A 1.676(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 H28D 0.9800 . ?
C28 H28E 0.9800 . ?
C28 H28F 0.9800 . ?
C28 S1 1.7771(18) . ?
C28 S1A 1.802(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 H29D 0.9800 . ?
C29 H29E 0.9800 . ?
C29 H29F 0.9800 . ?
C29 S1 1.761(2) . ?
C29 S1A 1.385(8) . ?

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 O2 H2 109.5 . . ?
C13 O4 C16 117.37(12) . . ?
C8 N1 N2 117.28(12) . . ?
N1 N2 H2A 120.6 . . ?
N1 N2 C9 118.88(12) . . ?
C9 N2 H2A 120.6 . . ?
O1 C1 C2 120.46(9) . . ?
O1 C1 C2 120.46(9) . 2_655 ?
C2 C1 C2 119.07(18) 2_655 . ?
C3 C2 C1 121.62(13) . . ?
C3 C2 C7 118.05(13) . . ?
C7 C2 C1 120.21(13) . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 122.00(13) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 118.48(13) . . ?
C3 C4 C8 119.50(12) . . ?
C5 C4 C8 122.00(13) . . ?
O2 C5 C4 121.56(13) . . ?
O2 C5 C6 118.53(12) . . ?
C6 C5 C4 119.92(13) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.35(13) . . ?
C7 C6 H6 119.8 . . ?
C2 C7 H7 119.4 . . ?
C6 C7 C2 121.13(14) . . ?
C6 C7 H7 119.4 . . ?
N1 C8 C4 120.27(13) . . ?
N1 C8 H8 119.9 . . ?
C4 C8 H8 119.9 . . ?
O3 C9 N2 121.43(14) . . ?
O3 C9 C10 122.44(13) . . ?
N2 C9 C10 116.12(12) . . ?
C11 C10 C9 125.13(13) . . ?
C11 C10 C15 117.72(14) . . ?
C15 C10 C9 117.14(13) . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.35(14) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.60(14) . . ?
C13 C12 H12 120.2 . . ?
O4 C13 C12 124.52(14) . . ?
O4 C13 C14 115.77(13) . . ?
C14 C13 C12 119.71(14) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 119.97(14) . . ?
C15 C14 H14 120.0 . . ?
C10 C15 H15 119.2 . . ?
C14 C15 C10 121.62(14) . . ?
C14 C15 H15 119.2 . . ?
O4 C16 H16A 110.1 . . ?
O4 C16 H16B 110.1 . . ?
O4 C16 C17 108.17(13) . . ?
H16A C16 H16B 108.4 . . ?
C17 C16 H16A 110.1 . . ?
C17 C16 H16B 110.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 C18 110.88(13) . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C17 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
C17 C18 C19 114.10(14) . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C18 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 C18 113.35(14) . . ?
C20 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C19 C20 H20A 108.7 . . ?
C19 C20 H20B 108.7 . . ?
C19 C20 C21 114.22(14) . . ?
H20A C20 H20B 107.6 . . ?
C21 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
C20 C21 H21A 108.9 . . ?
C20 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 C20 113.39(14) . . ?
C22 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
C21 C22 H22A 108.7 . . ?
C21 C22 H22B 108.7 . . ?
C21 C22 C23 114.19(14) . . ?
H22A C22 H22B 107.6 . . ?
C23 C22 H22A 108.7 . . ?
C23 C22 H22B 108.7 . . ?
C22 C23 H23A 108.9 . . ?
C22 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 C22 113.41(14) . . ?
C24 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
C23 C24 H24A 108.7 . . ?
C23 C24 H24B 108.7 . . ?
C23 C24 C25 114.26(14) . . ?
H24A C24 H24B 107.6 . . ?
C25 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
C24 C25 H25A 109.0 . . ?
C24 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 C24 113.10(14) . . ?
C26 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
C25 C26 H26A 108.9 . . ?
C25 C26 H26B 108.9 . . ?
C25 C26 C27 113.31(15) . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H28D C28 H28E 109.5 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?
S1 C28 H28A 109.5 . . ?
S1 C28 H28B 109.5 . . ?
S1 C28 H28C 109.5 . . ?
S1A C28 H28D 109.5 . . ?
S1A C28 H28E 109.5 . . ?
S1A C28 H28F 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H29D C29 H29E 109.5 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?
S1 C29 H29A 109.5 . . ?
S1 C29 H29B 109.5 . . ?
S1 C29 H29C 109.5 . . ?
S1A C29 H29D 109.5 . . ?
S1A C29 H29E 109.5 . . ?
S1A C29 H29F 109.5 . . ?
O5 S1 C28 106.47(8) . . ?
O5 S1 C29 106.89(10) . . ?
C29 S1 C28 98.10(10) . . ?
O5 S1A C28 97.7(4) . . ?
C29 S1A O5 117.0(4) . . ?
C29 S1A C28 113.4(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
