# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_mo_20210906wccz103_0m
_database_code_depnum_ccdc_archive 'CCDC 2131862'
loop_
_audit_author_name
_audit_author_address
'Chen Ya-Jing'
;Zhengzhou University
China
;
_audit_update_record             
;
2021-12-31 deposited with the CCDC.	2022-06-17 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            'C44 H46 N2 O12 S4'
_chemical_formula_weight         923.07

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                   7.5702(2)
_cell_length_b                   16.2305(6)
_cell_length_c                   19.0613(7)
_cell_angle_alpha                105.3580(10)
_cell_angle_beta                 92.5530(10)
_cell_angle_gamma                90.4290(10)
_cell_volume                     2255.70(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    303(2)
_cell_measurement_reflns_used    9875
_cell_measurement_theta_min      2.2186
_cell_measurement_theta_max      25.4060

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_F_000             968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.274
_shelx_estimated_absorpt_T_min   0.947
_shelx_estimated_absorpt_T_max   0.960
_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      303(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            128571
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_av_R_equivalents  0.1006
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.219
_diffrn_reflns_theta_max         28.473
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11319
_reflns_number_gt                7511
_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)+(0.0518P)²+0.6215P] 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         11319
_refine_ls_number_parameters     565
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1254
_refine_ls_wR_factor_gt          0.1068
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.002
_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 0.75697(6) 0.08245(3) 0.14375(3) 0.04671(13) Uani 1 1 d . . . . .
S2 S 0.34319(8) 0.21466(4) 0.05235(3) 0.06436(17) Uani 1 1 d . . . . .
S3 S 0.68715(6) 0.18439(3) 0.64952(3) 0.04476(12) Uani 1 1 d . . . . .
S4 S 1.05119(8) 0.31523(4) 0.53955(3) 0.05944(16) Uani 1 1 d . . . . .
O1 O 0.92251(18) 0.11876(11) 0.13295(9) 0.0629(4) Uani 1 1 d . . . . .
O2A O 0.5647(2) 0.41351(10) 0.13224(9) 0.0674(4) Uani 1 1 d . . . . .
O2 O 0.8635(2) 0.29424(12) 0.23418(9) 0.0739(5) Uani 1 1 d . . . . .
O3 O 0.8928(2) 0.32396(10) 0.12709(9) 0.0624(4) Uani 1 1 d . . . . .
O4 O 0.5669(3) 0.35463(12) 0.01332(9) 0.0934(7) Uani 1 1 d . . . . .
O5 O 0.6841(2) 0.01181(9) 0.08793(8) 0.0600(4) Uani 1 1 d . . . . .
O6 O 0.8065(2) 0.45573(10) 0.50499(8) 0.0653(4) Uani 1 1 d . . . . .
O7 O 0.8669(2) 0.51058(9) 0.62467(8) 0.0574(4) Uani 1 1 d . . . . .
O8 O 0.53005(18) 0.42167(10) 0.61726(8) 0.0581(4) Uani 1 1 d . . . . .
O9 O 0.5812(2) 0.39591(11) 0.72590(8) 0.0645(4) Uani 1 1 d . . . . .
O10 O 0.7479(2) 0.11219(9) 0.59610(8) 0.0630(4) Uani 1 1 d . . . . .
O11 O 0.51279(18) 0.21392(10) 0.63958(9) 0.0600(4) Uani 1 1 d . . . . .
N1 N 0.61610(19) 0.16259(10) 0.16043(8) 0.0425(4) Uani 1 1 d . . . . .
N3 N 0.82195(19) 0.26735(10) 0.65735(8) 0.0399(3) Uani 1 1 d . . . . .
C1 C 0.7726(5) -0.01161(18) 0.42921(14) 0.0862(9) Uani 1 1 d . . . . .
H3 H 0.691092 -0.058452 0.425101 0.129 Uiso 1 1 calc R U . . .
H23 H 0.736842 0.036885 0.466484 0.129 Uiso 1 1 calc R U . . .
H1 H 0.889093 -0.027792 0.441689 0.129 Uiso 1 1 calc R U . . .
C2 C 0.7736(3) 0.01114(14) 0.35767(12) 0.0549(5) Uani 1 1 d . . . . .
C3 C 0.7065(3) -0.04606(14) 0.29434(12) 0.0553(5) Uani 1 1 d . . . . .
H4 H 0.664166 -0.099311 0.296248 0.066 Uiso 1 1 calc R U . . .
C4 C 0.7015(3) -0.02556(14) 0.22867(12) 0.0522(5) Uani 1 1 d . . . . .
H5 H 0.655856 -0.064528 0.186636 0.063 Uiso 1 1 calc R U . . .
C5 C 0.7650(2) 0.05376(12) 0.22585(11) 0.0435(4) Uani 1 1 d . . . . .
C6 C 0.4286(2) 0.13762(13) 0.16201(10) 0.0435(4) Uani 1 1 d . . . . .
H14 H 0.425753 0.083610 0.175801 0.052 Uiso 1 1 calc R U . . .
C7 C 0.3356(3) 0.20419(14) 0.22031(11) 0.0516(5) Uani 1 1 d . . . . .
H20 H 0.359053 0.260329 0.213505 0.062 Uiso 1 1 calc R U . . .
H15 H 0.209022 0.193328 0.213231 0.062 Uiso 1 1 calc R U . . .
C8 C 0.3909(3) 0.20524(13) 0.29745(11) 0.0486(5) Uani 1 1 d . . . . .
C9 C 0.3193(4) 0.14725(18) 0.32979(13) 0.0723(7) Uani 1 1 d . . . . .
H16 H 0.238708 0.106006 0.303099 0.087 Uiso 1 1 calc R U . . .
C10 C 0.3647(5) 0.1490(2) 0.40118(17) 0.0994(10) Uani 1 1 d . . . . .
H17 H 0.315989 0.108713 0.421805 0.119 Uiso 1 1 calc R U . . .
C11 C 0.4797(5) 0.2092(3) 0.44115(15) 0.0973(11) Uani 1 1 d . . . . .
H2 H 0.508158 0.211329 0.489582 0.117 Uiso 1 1 calc R U . . .
C12 C 0.8384(3) 0.08924(14) 0.35304(12) 0.0608(6) Uani 1 1 d . . . . .
H22 H 0.886297 0.127729 0.394881 0.073 Uiso 1 1 calc R U . . .
C13 C 0.8339(3) 0.11165(14) 0.28834(12) 0.0549(5) Uani 1 1 d . . . . .
H21 H 0.876579 0.164901 0.286532 0.066 Uiso 1 1 calc R U . . .
C14 C 0.3403(3) 0.12125(14) 0.08578(11) 0.0519(5) Uani 1 1 d . . . . .
H13 H 0.218737 0.102504 0.086931 0.062 Uiso 1 1 calc R U . . .
H6 H 0.401008 0.075680 0.052634 0.062 Uiso 1 1 calc R U . . .
C15 C 0.5406(3) 0.26461(14) 0.09259(11) 0.0506(5) Uani 1 1 d . . . . .
C16 C 0.6543(3) 0.23608(13) 0.13657(10) 0.0453(4) Uani 1 1 d . . . . .
C17 C 0.8142(3) 0.28677(14) 0.17258(12) 0.0527(5) Uani 1 1 d . . . . .
C18 C 1.0326(4) 0.38478(17) 0.16077(17) 0.0818(8) Uani 1 1 d . . . . .
H8 H 0.985458 0.429575 0.198441 0.123 Uiso 1 1 calc R U . . .
H9 H 1.081332 0.408765 0.124739 0.123 Uiso 1 1 calc R U . . .
H7 H 1.123682 0.356337 0.181486 0.123 Uiso 1 1 calc R U . . .
C19 C 0.5624(3) 0.34820(14) 0.07412(12) 0.0567(5) Uani 1 1 d . . . . .
C20 C 0.5847(5) 0.49720(16) 0.11865(16) 0.0890(9) Uani 1 1 d . . . . .
H12 H 0.697088 0.501214 0.098260 0.133 Uiso 1 1 calc R U . . .
H10 H 0.578417 0.540834 0.163641 0.133 Uiso 1 1 calc R U . . .
H11 H 0.491706 0.504709 0.085102 0.133 Uiso 1 1 calc R U . . .
C21 C 0.5537(4) 0.2667(2) 0.40995(16) 0.0906(10) Uani 1 1 d . . . . .
H18 H 0.633802 0.307736 0.437214 0.109 Uiso 1 1 calc R U . . .
C22 C 0.5112(3) 0.26477(16) 0.33833(14) 0.0672(6) Uani 1 1 d . . . . .
H19 H 0.564165 0.303940 0.317594 0.081 Uiso 1 1 calc R U . . .
C23 C 1.0327(7) 0.3426(3) 0.93439(18) 0.1203(15) Uani 1 1 d . . . . .
H24 H 1.017511 0.347066 0.983393 0.144 Uiso 1 1 calc R U . . .
C24 C 1.1489(6) 0.2876(3) 0.8976(2) 0.1199(13) Uani 1 1 d . . . . .
H41 H 1.212626 0.253373 0.921436 0.144 Uiso 1 1 calc R U . . .
C25 C 1.1755(4) 0.2807(2) 0.82610(15) 0.0837(8) Uani 1 1 d . . . . .
H38 H 1.257029 0.242019 0.801918 0.100 Uiso 1 1 calc R U . . .
C26 C 1.0829(3) 0.33034(14) 0.78909(11) 0.0521(5) Uani 1 1 d . . . . .
C27 C 1.1162(3) 0.32254(14) 0.71072(12) 0.0538(5) Uani 1 1 d . . . . .
H37 H 1.241588 0.314513 0.703596 0.065 Uiso 1 1 calc R U . . .
H36 H 1.084514 0.375592 0.699490 0.065 Uiso 1 1 calc R U . . .
C28 C 1.0136(2) 0.24905(13) 0.65769(10) 0.0437(4) Uani 1 1 d . . . . .
H42 H 1.029214 0.198188 0.675654 0.052 Uiso 1 1 calc R U . . .
C29 C 0.7148(2) 0.16310(12) 0.73458(10) 0.0409(4) Uani 1 1 d . . . . .
C30 C 0.6523(3) 0.21996(13) 0.79528(11) 0.0520(5) Uani 1 1 d . . . . .
H28 H 0.596574 0.269463 0.791168 0.062 Uiso 1 1 calc R U . . .
C31 C 0.6733(3) 0.20261(14) 0.86177(12) 0.0622(6) Uani 1 1 d . . . . .
H46 H 0.628458 0.240185 0.902475 0.075 Uiso 1 1 calc R U . . .
C32 C 0.7597(3) 0.13046(15) 0.86971(12) 0.0582(5) Uani 1 1 d . . . . .
C33 C 0.7873(5) 0.1143(2) 0.94360(14) 0.0941(9) Uani 1 1 d . . . . .
H26 H 0.831138 0.165605 0.978020 0.141 Uiso 1 1 calc R U . . .
H27 H 0.871492 0.069731 0.940976 0.141 Uiso 1 1 calc R U . . .
H25 H 0.676963 0.097152 0.958907 0.141 Uiso 1 1 calc R U . . .
C34 C 0.7984(3) 0.08987(13) 0.74051(12) 0.0519(5) Uani 1 1 d . . . . .
H29 H 0.839655 0.051430 0.699468 0.062 Uiso 1 1 calc R U . . .
C35 C 0.8201(3) 0.07436(15) 0.80817(13) 0.0593(6) Uani 1 1 d . . . . .
H30 H 0.876687 0.025079 0.812328 0.071 Uiso 1 1 calc R U . . .
C36 C 0.7674(2) 0.33579(12) 0.62885(10) 0.0407(4) Uani 1 1 d . . . . .
C37 C 0.8638(3) 0.36270(13) 0.58114(10) 0.0446(4) Uani 1 1 d . . . . .
C38 C 0.8371(3) 0.44716(13) 0.56461(11) 0.0475(5) Uani 1 1 d . . . . .
C39 C 0.8573(4) 0.59620(15) 0.61571(15) 0.0757(7) Uani 1 1 d . . . . .
H32 H 0.952911 0.605935 0.587262 0.114 Uiso 1 1 calc R U . . .
H31 H 0.865953 0.636845 0.662655 0.114 Uiso 1 1 calc R U . . .
H33 H 0.746681 0.602649 0.591274 0.114 Uiso 1 1 calc R U . . .
C40 C 1.0768(3) 0.22754(14) 0.58038(12) 0.0541(5) Uani 1 1 d . . . . .
H34 H 1.010309 0.178244 0.550832 0.065 Uiso 1 1 calc R U . . .
H35 H 1.200529 0.212481 0.581089 0.065 Uiso 1 1 calc R U . . .
C41 C 0.9366(5) 0.3922(2) 0.89938(18) 0.0987(10) Uani 1 1 d . . . . .
H39 H 0.854534 0.429940 0.924318 0.118 Uiso 1 1 calc R U . . .
C42 C 0.9620(3) 0.38602(16) 0.82660(14) 0.0677(6) Uani 1 1 d . . . . .
H40 H 0.896791 0.419835 0.802897 0.081 Uiso 1 1 calc R U . . .
C43 C 0.6172(2) 0.38683(13) 0.66404(11) 0.0460(4) Uani 1 1 d . . . . .
C44 C 0.4044(3) 0.48690(16) 0.64774(16) 0.0753(8) Uani 1 1 d . . . . .
H43 H 0.311294 0.462128 0.668560 0.113 Uiso 1 1 calc R U . . .
H44 H 0.355353 0.510188 0.609972 0.113 Uiso 1 1 calc R U . . .
H45 H 0.463491 0.531574 0.684863 0.113 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 O1 1.4270(15) . ?
S1 O5 1.4294(15) . ?
S1 N1 1.6621(16) . ?
S1 C5 1.746(2) . ?
S2 C15 1.741(2) . ?
S2 C14 1.794(2) . ?
S3 O10 1.4281(15) . ?
S3 O11 1.4293(15) . ?
S3 N3 1.6540(16) . ?
S3 C29 1.7493(19) . ?
S4 C37 1.740(2) . ?
S4 C40 1.802(2) . ?
O2A C19 1.314(3) . ?
O2A C20 1.457(3) . ?
O2 C17 1.191(3) . ?
O3 C17 1.337(3) . ?
O3 C18 1.447(3) . ?
O4 C19 1.193(3) . ?
O6 C38 1.194(2) . ?
O7 C38 1.331(2) . ?
O7 C39 1.446(3) . ?
O8 C43 1.331(2) . ?
O8 C44 1.449(3) . ?
O9 C43 1.193(2) . ?
N1 C16 1.417(2) . ?
N1 C6 1.477(2) . ?
N3 C36 1.416(2) . ?
N3 C28 1.483(2) . ?
C1 C2 1.505(3) . ?
C1 H3 0.9600 . ?
C1 H23 0.9600 . ?
C1 H1 0.9600 . ?
C2 C12 1.382(3) . ?
C2 C3 1.386(3) . ?
C3 C4 1.377(3) . ?
C3 H4 0.9300 . ?
C4 C5 1.386(3) . ?
C4 H5 0.9300 . ?
C5 C13 1.385(3) . ?
C6 C14 1.528(3) . ?
C6 C7 1.531(3) . ?
C6 H14 0.9800 . ?
C7 C8 1.506(3) . ?
C7 H20 0.9700 . ?
C7 H15 0.9700 . ?
C8 C9 1.375(3) . ?
C8 C22 1.377(3) . ?
C9 C10 1.381(4) . ?
C9 H16 0.9300 . ?
C10 C11 1.351(5) . ?
C10 H17 0.9300 . ?
C11 C21 1.361(5) . ?
C11 H2 0.9300 . ?
C12 C13 1.374(3) . ?
C12 H22 0.9300 . ?
C13 H21 0.9300 . ?
C14 H13 0.9700 . ?
C14 H6 0.9700 . ?
C15 C16 1.343(3) . ?
C15 C19 1.499(3) . ?
C16 C17 1.492(3) . ?
C18 H8 0.9600 . ?
C18 H9 0.9600 . ?
C18 H7 0.9600 . ?
C20 H12 0.9600 . ?
C20 H10 0.9600 . ?
C20 H11 0.9600 . ?
C21 C22 1.381(4) . ?
C21 H18 0.9300 . ?
C22 H19 0.9300 . ?
C23 C24 1.341(6) . ?
C23 C41 1.368(5) . ?
C23 H24 0.9300 . ?
C24 C25 1.362(5) . ?
C24 H41 0.9300 . ?
C25 C26 1.380(3) . ?
C25 H38 0.9300 . ?
C26 C42 1.376(3) . ?
C26 C27 1.498(3) . ?
C27 C28 1.525(3) . ?
C27 H37 0.9700 . ?
C27 H36 0.9700 . ?
C28 C40 1.522(3) . ?
C28 H42 0.9800 . ?
C29 C34 1.379(3) . ?
C29 C30 1.380(3) . ?
C30 C31 1.372(3) . ?
C30 H28 0.9300 . ?
C31 C32 1.385(3) . ?
C31 H46 0.9300 . ?
C32 C35 1.379(3) . ?
C32 C33 1.506(3) . ?
C33 H26 0.9600 . ?
C33 H27 0.9600 . ?
C33 H25 0.9600 . ?
C34 C35 1.381(3) . ?
C34 H29 0.9300 . ?
C35 H30 0.9300 . ?
C36 C37 1.347(3) . ?
C36 C43 1.489(3) . ?
C37 C38 1.499(3) . ?
C39 H32 0.9600 . ?
C39 H31 0.9600 . ?
C39 H33 0.9600 . ?
C40 H34 0.9700 . ?
C40 H35 0.9700 . ?
C41 C42 1.386(4) . ?
C41 H39 0.9300 . ?
C42 H40 0.9300 . ?
C44 H43 0.9600 . ?
C44 H44 0.9600 . ?
C44 H45 0.9600 . ?

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
O1 S1 O5 118.62(10) . . ?
O1 S1 N1 105.88(9) . . ?
O5 S1 N1 110.30(9) . . ?
O1 S1 C5 110.51(9) . . ?
O5 S1 C5 108.24(10) . . ?
N1 S1 C5 102.01(8) . . ?
C15 S2 C14 101.58(10) . . ?
O10 S3 O11 118.51(10) . . ?
O10 S3 N3 109.89(9) . . ?
O11 S3 N3 106.07(9) . . ?
O10 S3 C29 107.72(9) . . ?
O11 S3 C29 110.59(9) . . ?
N3 S3 C29 102.96(8) . . ?
C37 S4 C40 100.82(9) . . ?
C19 O2A C20 115.40(19) . . ?
C17 O3 C18 114.66(19) . . ?
C38 O7 C39 116.13(17) . . ?
C43 O8 C44 116.47(18) . . ?
C16 N1 C6 117.97(15) . . ?
C16 N1 S1 118.84(12) . . ?
C6 N1 S1 115.37(13) . . ?
C36 N3 C28 117.04(14) . . ?
C36 N3 S3 119.85(12) . . ?
C28 N3 S3 115.83(12) . . ?
C2 C1 H3 109.5 . . ?
C2 C1 H23 109.5 . . ?
H3 C1 H23 109.5 . . ?
C2 C1 H1 109.5 . . ?
H3 C1 H1 109.5 . . ?
H23 C1 H1 109.5 . . ?
C12 C2 C3 118.1(2) . . ?
C12 C2 C1 121.5(2) . . ?
C3 C2 C1 120.3(2) . . ?
C4 C3 C2 121.3(2) . . ?
C4 C3 H4 119.4 . . ?
C2 C3 H4 119.4 . . ?
C3 C4 C5 119.32(19) . . ?
C3 C4 H5 120.3 . . ?
C5 C4 H5 120.3 . . ?
C13 C5 C4 120.40(19) . . ?
C13 C5 S1 119.14(16) . . ?
C4 C5 S1 120.46(15) . . ?
N1 C6 C14 109.77(15) . . ?
N1 C6 C7 110.35(15) . . ?
C14 C6 C7 113.85(16) . . ?
N1 C6 H14 107.5 . . ?
C14 C6 H14 107.5 . . ?
C7 C6 H14 107.5 . . ?
C8 C7 C6 114.44(16) . . ?
C8 C7 H20 108.6 . . ?
C6 C7 H20 108.6 . . ?
C8 C7 H15 108.6 . . ?
C6 C7 H15 108.6 . . ?
H20 C7 H15 107.6 . . ?
C9 C8 C22 117.8(2) . . ?
C9 C8 C7 120.6(2) . . ?
C22 C8 C7 121.6(2) . . ?
C8 C9 C10 121.3(3) . . ?
C8 C9 H16 119.4 . . ?
C10 C9 H16 119.4 . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H17 119.9 . . ?
C9 C10 H17 119.9 . . ?
C10 C11 C21 119.4(3) . . ?
C10 C11 H2 120.3 . . ?
C21 C11 H2 120.3 . . ?
C13 C12 C2 121.8(2) . . ?
C13 C12 H22 119.1 . . ?
C2 C12 H22 119.1 . . ?
C12 C13 C5 119.0(2) . . ?
C12 C13 H21 120.5 . . ?
C5 C13 H21 120.5 . . ?
C6 C14 S2 112.23(15) . . ?
C6 C14 H13 109.2 . . ?
S2 C14 H13 109.2 . . ?
C6 C14 H6 109.2 . . ?
S2 C14 H6 109.2 . . ?
H13 C14 H6 107.9 . . ?
C16 C15 C19 124.01(19) . . ?
C16 C15 S2 126.25(17) . . ?
C19 C15 S2 109.66(15) . . ?
C15 C16 N1 121.88(18) . . ?
C15 C16 C17 122.11(19) . . ?
N1 C16 C17 115.33(17) . . ?
O2 C17 O3 124.5(2) . . ?
O2 C17 C16 124.3(2) . . ?
O3 C17 C16 111.16(18) . . ?
O3 C18 H8 109.5 . . ?
O3 C18 H9 109.5 . . ?
H8 C18 H9 109.5 . . ?
O3 C18 H7 109.5 . . ?
H8 C18 H7 109.5 . . ?
H9 C18 H7 109.5 . . ?
O4 C19 O2A 124.1(2) . . ?
O4 C19 C15 123.6(2) . . ?
O2A C19 C15 112.14(19) . . ?
O2A C20 H12 109.5 . . ?
O2A C20 H10 109.5 . . ?
H12 C20 H10 109.5 . . ?
O2A C20 H11 109.5 . . ?
H12 C20 H11 109.5 . . ?
H10 C20 H11 109.5 . . ?
C11 C21 C22 120.8(3) . . ?
C11 C21 H18 119.6 . . ?
C22 C21 H18 119.6 . . ?
C8 C22 C21 120.4(3) . . ?
C8 C22 H19 119.8 . . ?
C21 C22 H19 119.8 . . ?
C24 C23 C41 119.6(3) . . ?
C24 C23 H24 120.2 . . ?
C41 C23 H24 120.2 . . ?
C23 C24 C25 121.4(3) . . ?
C23 C24 H41 119.3 . . ?
C25 C24 H41 119.3 . . ?
C24 C25 C26 120.8(3) . . ?
C24 C25 H38 119.6 . . ?
C26 C25 H38 119.6 . . ?
C42 C26 C25 117.8(2) . . ?
C42 C26 C27 122.3(2) . . ?
C25 C26 C27 119.9(2) . . ?
C26 C27 C28 113.76(16) . . ?
C26 C27 H37 108.8 . . ?
C28 C27 H37 108.8 . . ?
C26 C27 H36 108.8 . . ?
C28 C27 H36 108.8 . . ?
H37 C27 H36 107.7 . . ?
N3 C28 C40 110.04(15) . . ?
N3 C28 C27 110.18(16) . . ?
C40 C28 C27 114.11(17) . . ?
N3 C28 H42 107.4 . . ?
C40 C28 H42 107.4 . . ?
C27 C28 H42 107.4 . . ?
C34 C29 C30 120.58(19) . . ?
C34 C29 S3 119.93(15) . . ?
C30 C29 S3 119.49(15) . . ?
C31 C30 C29 119.2(2) . . ?
C31 C30 H28 120.4 . . ?
C29 C30 H28 120.4 . . ?
C30 C31 C32 121.6(2) . . ?
C30 C31 H46 119.2 . . ?
C32 C31 H46 119.2 . . ?
C35 C32 C31 118.1(2) . . ?
C35 C32 C33 121.2(2) . . ?
C31 C32 C33 120.7(2) . . ?
C32 C33 H26 109.5 . . ?
C32 C33 H27 109.5 . . ?
H26 C33 H27 109.5 . . ?
C32 C33 H25 109.5 . . ?
H26 C33 H25 109.5 . . ?
H27 C33 H25 109.5 . . ?
C29 C34 C35 119.16(19) . . ?
C29 C34 H29 120.4 . . ?
C35 C34 H29 120.4 . . ?
C32 C35 C34 121.4(2) . . ?
C32 C35 H30 119.3 . . ?
C34 C35 H30 119.3 . . ?
C37 C36 N3 121.76(17) . . ?
C37 C36 C43 120.72(17) . . ?
N3 C36 C43 116.59(16) . . ?
C36 C37 C38 123.00(17) . . ?
C36 C37 S4 126.94(15) . . ?
C38 C37 S4 109.53(13) . . ?
O6 C38 O7 125.29(19) . . ?
O6 C38 C37 124.3(2) . . ?
O7 C38 C37 110.18(16) . . ?
O7 C39 H32 109.5 . . ?
O7 C39 H31 109.5 . . ?
H32 C39 H31 109.5 . . ?
O7 C39 H33 109.5 . . ?
H32 C39 H33 109.5 . . ?
H31 C39 H33 109.5 . . ?
C28 C40 S4 112.26(15) . . ?
C28 C40 H34 109.2 . . ?
S4 C40 H34 109.2 . . ?
C28 C40 H35 109.2 . . ?
S4 C40 H35 109.2 . . ?
H34 C40 H35 107.9 . . ?
C23 C41 C42 119.8(3) . . ?
C23 C41 H39 120.1 . . ?
C42 C41 H39 120.1 . . ?
C26 C42 C41 120.7(3) . . ?
C26 C42 H40 119.7 . . ?
C41 C42 H40 119.7 . . ?
O9 C43 O8 124.73(19) . . ?
O9 C43 C36 124.61(18) . . ?
O8 C43 C36 110.66(17) . . ?
O8 C44 H43 109.5 . . ?
O8 C44 H44 109.5 . . ?
H43 C44 H44 109.5 . . ?
O8 C44 H45 109.5 . . ?
H43 C44 H45 109.5 . . ?
H44 C44 H45 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 S1 N1 C16 22.16(16) . . . . ?
O5 S1 N1 C16 -107.35(15) . . . . ?
C5 S1 N1 C16 137.82(14) . . . . ?
O1 S1 N1 C6 170.79(13) . . . . ?
O5 S1 N1 C6 41.28(15) . . . . ?
C5 S1 N1 C6 -73.55(14) . . . . ?
O10 S3 N3 C36 106.92(15) . . . . ?
O11 S3 N3 C36 -22.32(16) . . . . ?
C29 S3 N3 C36 -138.53(14) . . . . ?
O10 S3 N3 C28 -42.40(15) . . . . ?
O11 S3 N3 C28 -171.64(13) . . . . ?
C29 S3 N3 C28 72.14(14) . . . . ?
C12 C2 C3 C4 -1.1(3) . . . . ?
C1 C2 C3 C4 178.1(2) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C3 C4 C5 C13 0.4(3) . . . . ?
C3 C4 C5 S1 -178.89(16) . . . . ?
O1 S1 C5 C13 47.51(18) . . . . ?
O5 S1 C5 C13 178.95(16) . . . . ?
N1 S1 C5 C13 -64.71(17) . . . . ?
O1 S1 C5 C4 -133.20(16) . . . . ?
O5 S1 C5 C4 -1.76(18) . . . . ?
N1 S1 C5 C4 114.58(16) . . . . ?
C16 N1 C6 C14 58.8(2) . . . . ?
S1 N1 C6 C14 -90.13(17) . . . . ?
C16 N1 C6 C7 -67.5(2) . . . . ?
S1 N1 C6 C7 143.60(14) . . . . ?
N1 C6 C7 C8 -70.8(2) . . . . ?
C14 C6 C7 C8 165.29(18) . . . . ?
C6 C7 C8 C9 -81.4(3) . . . . ?
C6 C7 C8 C22 99.9(2) . . . . ?
C22 C8 C9 C10 0.7(4) . . . . ?
C7 C8 C9 C10 -178.0(2) . . . . ?
C8 C9 C10 C11 0.9(5) . . . . ?
C9 C10 C11 C21 -1.6(5) . . . . ?
C3 C2 C12 C13 1.5(3) . . . . ?
C1 C2 C12 C13 -177.6(2) . . . . ?
C2 C12 C13 C5 -1.0(3) . . . . ?
C4 C5 C13 C12 0.0(3) . . . . ?
S1 C5 C13 C12 179.31(17) . . . . ?
N1 C6 C14 S2 -61.30(19) . . . . ?
C7 C6 C14 S2 62.9(2) . . . . ?
C15 S2 C14 C6 32.32(16) . . . . ?
C14 S2 C15 C16 0.2(2) . . . . ?
C14 S2 C15 C19 -176.85(15) . . . . ?
C19 C15 C16 N1 171.14(18) . . . . ?
S2 C15 C16 N1 -5.5(3) . . . . ?
C19 C15 C16 C17 1.0(3) . . . . ?
S2 C15 C16 C17 -175.61(16) . . . . ?
C6 N1 C16 C15 -24.2(3) . . . . ?
S1 N1 C16 C15 123.59(18) . . . . ?
C6 N1 C16 C17 146.55(17) . . . . ?
S1 N1 C16 C17 -65.6(2) . . . . ?
C18 O3 C17 O2 -7.9(3) . . . . ?
C18 O3 C17 C16 170.92(19) . . . . ?
C15 C16 C17 O2 137.8(2) . . . . ?
N1 C16 C17 O2 -33.0(3) . . . . ?
C15 C16 C17 O3 -41.0(3) . . . . ?
N1 C16 C17 O3 148.20(18) . . . . ?
C20 O2A C19 O4 -3.8(4) . . . . ?
C20 O2A C19 C15 -179.7(2) . . . . ?
C16 C15 C19 O4 123.9(3) . . . . ?
S2 C15 C19 O4 -59.0(3) . . . . ?
C16 C15 C19 O2A -60.1(3) . . . . ?
S2 C15 C19 O2A 116.97(18) . . . . ?
C10 C11 C21 C22 0.7(5) . . . . ?
C9 C8 C22 C21 -1.6(3) . . . . ?
C7 C8 C22 C21 177.1(2) . . . . ?
C11 C21 C22 C8 1.0(4) . . . . ?
C41 C23 C24 C25 0.9(6) . . . . ?
C23 C24 C25 C26 -0.1(6) . . . . ?
C24 C25 C26 C42 -0.7(4) . . . . ?
C24 C25 C26 C27 179.1(3) . . . . ?
C42 C26 C27 C28 -96.7(2) . . . . ?
C25 C26 C27 C28 83.5(3) . . . . ?
C36 N3 C28 C40 -59.6(2) . . . . ?
S3 N3 C28 C40 90.64(17) . . . . ?
C36 N3 C28 C27 67.1(2) . . . . ?
S3 N3 C28 C27 -142.69(14) . . . . ?
C26 C27 C28 N3 69.0(2) . . . . ?
C26 C27 C28 C40 -166.61(18) . . . . ?
O10 S3 C29 C34 5.38(19) . . . . ?
O11 S3 C29 C34 136.33(16) . . . . ?
N3 S3 C29 C34 -110.73(16) . . . . ?
O10 S3 C29 C30 -174.58(16) . . . . ?
O11 S3 C29 C30 -43.63(18) . . . . ?
N3 S3 C29 C30 69.32(17) . . . . ?
C34 C29 C30 C31 -0.4(3) . . . . ?
S3 C29 C30 C31 179.56(17) . . . . ?
C29 C30 C31 C32 1.7(4) . . . . ?
C30 C31 C32 C35 -2.0(4) . . . . ?
C30 C31 C32 C33 177.7(2) . . . . ?
C30 C29 C34 C35 -0.5(3) . . . . ?
S3 C29 C34 C35 179.57(16) . . . . ?
C31 C32 C35 C34 1.1(4) . . . . ?
C33 C32 C35 C34 -178.6(2) . . . . ?
C29 C34 C35 C32 0.1(3) . . . . ?
C28 N3 C36 C37 23.8(3) . . . . ?
S3 N3 C36 C37 -125.14(17) . . . . ?
C28 N3 C36 C43 -145.24(17) . . . . ?
S3 N3 C36 C43 65.8(2) . . . . ?
N3 C36 C37 C38 -163.82(17) . . . . ?
C43 C36 C37 C38 4.8(3) . . . . ?
N3 C36 C37 S4 7.0(3) . . . . ?
C43 C36 C37 S4 175.57(15) . . . . ?
C40 S4 C37 C36 -1.8(2) . . . . ?
C40 S4 C37 C38 169.97(15) . . . . ?
C39 O7 C38 O6 1.2(3) . . . . ?
C39 O7 C38 C37 176.06(18) . . . . ?
C36 C37 C38 O6 -124.1(2) . . . . ?
S4 C37 C38 O6 63.8(2) . . . . ?
C36 C37 C38 O7 61.0(2) . . . . ?
S4 C37 C38 O7 -111.14(16) . . . . ?
N3 C28 C40 S4 62.1(2) . . . . ?
C27 C28 C40 S4 -62.3(2) . . . . ?
C37 S4 C40 C28 -31.71(17) . . . . ?
C24 C23 C41 C42 -0.9(6) . . . . ?
C25 C26 C42 C41 0.7(4) . . . . ?
C27 C26 C42 C41 -179.1(2) . . . . ?
C23 C41 C42 C26 0.1(4) . . . . ?
C44 O8 C43 O9 11.7(3) . . . . ?
C44 O8 C43 C36 -167.64(18) . . . . ?
C37 C36 C43 O9 -141.6(2) . . . . ?
N3 C36 C43 O9 27.6(3) . . . . ?
C37 C36 C43 O8 37.8(3) . . . . ?
N3 C36 C43 O8 -153.06(16) . . . . ?

_refine_diff_density_max         0.209
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.048

####################################################################### 
# 
# 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_mo_20210607wcc_0m
_database_code_depnum_ccdc_archive 'CCDC 2131863'
loop_
_audit_author_name
_audit_author_address
'Chen Ya-Jing'
;Zhengzhou University
China
;
_audit_update_record             
;
2021-12-31 deposited with the CCDC.	2022-06-17 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            'C42 H42 N2 O12 S4'
_chemical_formula_weight         895.01

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                   9.7997(13)
_cell_length_b                   14.3445(19)
_cell_length_c                   15.2780(17)
_cell_angle_alpha                89.275(4)
_cell_angle_beta                 78.412(4)
_cell_angle_gamma                85.250(5)
_cell_volume                     2096.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9120
_cell_measurement_theta_min      2.2850
_cell_measurement_theta_max      28.2548

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.293
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_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      173(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            45883
_diffrn_reflns_av_unetI/netI     0.0705
_diffrn_reflns_av_R_equivalents  0.0873
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.129
_diffrn_reflns_theta_max         28.367
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10412
_reflns_number_gt                7020
_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)+(0.0482P)²+0.9615P] 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         10412
_refine_ls_number_parameters     547
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1307
_refine_ls_wR_factor_gt          0.1114
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.006
_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 0.78567(7) 0.43714(4) 0.31763(4) 0.03365(15) Uani 1 1 d . . . . .
S2 S 0.94747(7) 0.64254(5) 0.09021(4) 0.03346(15) Uani 1 1 d . . . . .
S3 S 0.75133(6) 0.92207(4) 0.19310(4) 0.02865(14) Uani 1 1 d . . . . .
S4 S 0.54077(6) 1.13133(4) 0.41544(4) 0.03048(15) Uani 1 1 d . . . . .
O1 O 0.8725(2) 0.42405(13) 0.38220(12) 0.0473(5) Uani 1 1 d . . . . .
O2 O 1.18275(19) 0.71692(13) 0.11784(11) 0.0390(4) Uani 1 1 d . . . . .
O3 O 1.1640(2) 0.69972(14) 0.26530(12) 0.0460(5) Uani 1 1 d . . . . .
O4 O 1.13391(19) 0.51675(12) 0.32691(11) 0.0380(4) Uani 1 1 d . . . . .
O5 O 0.96369(19) 0.60892(13) 0.41362(11) 0.0385(4) Uani 1 1 d . . . . .
O6 O 0.6371(2) 0.43895(13) 0.34387(12) 0.0458(5) Uani 1 1 d . . . . .
O7 O 0.29273(18) 1.21115(13) 0.38189(11) 0.0358(4) Uani 1 1 d . . . . .
O8 O 0.3322(2) 1.20308(14) 0.23291(11) 0.0444(5) Uani 1 1 d . . . . .
O9 O 0.55983(18) 1.10430(12) 0.08686(10) 0.0326(4) Uani 1 1 d . . . . .
O10 O 0.39559(17) 1.02130(12) 0.16917(11) 0.0318(4) Uani 1 1 d . . . . .
O11 O 0.68888(19) 0.91802(12) 0.11653(10) 0.0363(4) Uani 1 1 d . . . . .
O12 O 0.90005(17) 0.90955(12) 0.18430(11) 0.0357(4) Uani 1 1 d . . . . .
N1 N 0.8178(2) 0.54061(14) 0.26952(12) 0.0299(4) Uani 1 1 d . . . . .
N2 N 0.7043(2) 1.02988(13) 0.23665(12) 0.0266(4) Uani 1 1 d . . . . .
C1 C 0.9754(4) 0.1367(2) 0.03669(19) 0.0529(8) Uani 1 1 d . . . . .
H1 H 0.954203 0.076429 0.064927 0.079 Uiso 1 1 calc R U . . .
H3 H 1.076319 0.136426 0.013792 0.079 Uiso 1 1 calc R U . . .
H4 H 0.925940 0.146824 -0.012774 0.079 Uiso 1 1 calc R U . . .
C2 C 0.9291(3) 0.21398(17) 0.10447(15) 0.0341(6) Uani 1 1 d . . . . .
C3 C 0.7880(3) 0.23986(18) 0.13468(17) 0.0354(6) Uani 1 1 d . . . . .
H21 H 0.720861 0.210094 0.110302 0.042 Uiso 1 1 calc R U . . .
C4 C 0.7433(3) 0.30786(17) 0.19932(16) 0.0307(5) Uani 1 1 d . . . . .
H5 H 0.646251 0.323675 0.220407 0.037 Uiso 1 1 calc R U . . .
C5 C 0.8408(2) 0.35279(16) 0.23314(14) 0.0268(5) Uani 1 1 d . . . . .
C6 C 0.7323(2) 0.57032(17) 0.20313(15) 0.0295(5) Uani 1 1 d . . . . .
H6 H 0.696966 0.636708 0.213832 0.035 Uiso 1 1 calc R U . . .
H18 H 0.650723 0.532514 0.210603 0.035 Uiso 1 1 calc R U . . .
C7 C 0.8165(2) 0.55887(16) 0.10772(15) 0.0280(5) Uani 1 1 d . . . . .
H17 H 0.864471 0.494339 0.100573 0.034 Uiso 1 1 calc R U . . .
C8 C 0.7304(2) 0.57477(17) 0.03601(15) 0.0284(5) Uani 1 1 d . . . . .
C9 C 0.7198(3) 0.5012(2) -0.01951(17) 0.0383(6) Uani 1 1 d . . . . .
H15 H 0.761404 0.440688 -0.009919 0.046 Uiso 1 1 calc R U . . .
C10 C 0.6490(3) 0.5155(2) -0.0888(2) 0.0534(8) Uani 1 1 d . . . . .
H14 H 0.641852 0.464787 -0.126573 0.064 Uiso 1 1 calc R U . . .
C11 C 0.5890(3) 0.6026(2) -0.10316(19) 0.0527(8) Uani 1 1 d . . . . .
H2 H 0.543065 0.612441 -0.152061 0.063 Uiso 1 1 calc R U . . .
C12 C 1.0056(2) 0.62830(17) 0.19118(15) 0.0287(5) Uani 1 1 d . . . . .
C13 C 1.1252(3) 0.68369(17) 0.19775(16) 0.0329(5) Uani 1 1 d . . . . .
C14 C 1.2945(3) 0.7768(2) 0.1189(2) 0.0518(8) Uani 1 1 d . . . . .
H7 H 1.261630 0.827042 0.162859 0.078 Uiso 1 1 calc R U . . .
H8 H 1.323016 0.804042 0.059544 0.078 Uiso 1 1 calc R U . . .
H9 H 1.374426 0.739893 0.135048 0.078 Uiso 1 1 calc R U . . .
C15 C 0.9479(3) 0.57765(16) 0.26206(15) 0.0289(5) Uani 1 1 d . . . . .
C16 C 1.0129(3) 0.56985(17) 0.34405(16) 0.0317(5) Uani 1 1 d . . . . .
C17 C 1.2126(3) 0.5160(2) 0.3978(2) 0.0529(8) Uani 1 1 d . . . . .
H11 H 1.225799 0.580470 0.412747 0.079 Uiso 1 1 calc R U . . .
H10 H 1.303914 0.481505 0.377825 0.079 Uiso 1 1 calc R U . . .
H12 H 1.161185 0.485672 0.450672 0.079 Uiso 1 1 calc R U . . .
C18 C 0.6664(3) 0.66263(19) 0.02284(18) 0.0370(6) Uani 1 1 d . . . . .
H13 H 0.671141 0.713357 0.061198 0.044 Uiso 1 1 calc R U . . .
C19 C 0.5949(3) 0.6754(2) -0.0475(2) 0.0481(7) Uani 1 1 d . . . . .
H16 H 0.550149 0.735017 -0.056619 0.058 Uiso 1 1 calc R U . . .
C20 C 0.9832(3) 0.33032(18) 0.20221(17) 0.0343(6) Uani 1 1 d . . . . .
H19 H 1.050297 0.362275 0.224568 0.041 Uiso 1 1 calc R U . . .
C21 C 1.0254(3) 0.26065(19) 0.13835(17) 0.0380(6) Uani 1 1 d . . . . .
H20 H 1.122422 0.244538 0.117351 0.046 Uiso 1 1 calc R U . . .
C22 C 0.4866(3) 0.64840(19) 0.46508(19) 0.0457(7) Uani 1 1 d . . . . .
H24 H 0.502895 0.585764 0.438214 0.069 Uiso 1 1 calc R U . . .
H22 H 0.385858 0.665009 0.482776 0.069 Uiso 1 1 calc R U . . .
H25 H 0.529279 0.648946 0.517835 0.069 Uiso 1 1 calc R U . . .
C23 C 0.5506(3) 0.71796(17) 0.39841(16) 0.0325(5) Uani 1 1 d . . . . .
C24 C 0.6889(3) 0.73566(17) 0.39152(16) 0.0338(6) Uani 1 1 d . . . . .
H42 H 0.741629 0.704634 0.430667 0.041 Uiso 1 1 calc R U . . .
C25 C 0.7524(3) 0.79744(17) 0.32903(15) 0.0303(5) Uani 1 1 d . . . . .
H26 H 0.847815 0.808347 0.324852 0.036 Uiso 1 1 calc R U . . .
C26 C 0.6743(2) 0.84328(16) 0.27246(14) 0.0261(5) Uani 1 1 d . . . . .
C27 C 0.7792(2) 1.05936(17) 0.30519(14) 0.0285(5) Uani 1 1 d . . . . .
H32 H 0.800035 1.125415 0.294777 0.034 Uiso 1 1 calc R U . . .
H31 H 0.869169 1.020836 0.299261 0.034 Uiso 1 1 calc R U . . .
C28 C 0.6947(2) 1.04963(16) 0.39972(14) 0.0265(5) Uani 1 1 d . . . . .
H33 H 0.664401 0.984640 0.407349 0.032 Uiso 1 1 calc R U . . .
C29 C 0.7726(2) 1.06918(16) 0.47270(14) 0.0266(5) Uani 1 1 d . . . . .
C30 C 0.7869(3) 1.00081(18) 0.53600(16) 0.0325(5) Uani 1 1 d . . . . .
H30 H 0.753089 0.941334 0.530847 0.039 Uiso 1 1 calc R U . . .
C31 C 0.8504(3) 1.0189(2) 0.60703(17) 0.0399(6) Uani 1 1 d . . . . .
H27 H 0.859471 0.971911 0.650319 0.048 Uiso 1 1 calc R U . . .
C32 C 0.8998(3) 1.1045(2) 0.61461(17) 0.0396(6) Uani 1 1 d . . . . .
H23 H 0.941410 1.117187 0.663795 0.048 Uiso 1 1 calc R U . . .
C33 C 0.5674(2) 1.07076(16) 0.24038(14) 0.0255(5) Uani 1 1 d . . . . .
C34 C 0.4943(2) 1.12152(16) 0.31116(14) 0.0274(5) Uani 1 1 d . . . . .
C35 C 0.8892(3) 1.17226(19) 0.55088(17) 0.0367(6) Uani 1 1 d . . . . .
H28 H 0.925690 1.230913 0.555536 0.044 Uiso 1 1 calc R U . . .
C36 C 0.8255(3) 1.15517(18) 0.47995(16) 0.0325(5) Uani 1 1 d . . . . .
H29 H 0.817945 1.202181 0.436419 0.039 Uiso 1 1 calc R U . . .
C37 C 0.3659(2) 1.18140(16) 0.30238(15) 0.0286(5) Uani 1 1 d . . . . .
C38 C 0.1674(3) 1.2715(2) 0.37922(18) 0.0425(7) Uani 1 1 d . . . . .
H34 H 0.191071 1.323705 0.338449 0.064 Uiso 1 1 calc R U . . .
H35 H 0.127149 1.296011 0.439272 0.064 Uiso 1 1 calc R U . . .
H36 H 0.099297 1.235741 0.358126 0.064 Uiso 1 1 calc R U . . .
C39 C 0.5103(2) 1.06733(16) 0.15561(15) 0.0277(5) Uani 1 1 d . . . . .
C40 C 0.3173(3) 1.0297(2) 0.09785(18) 0.0417(6) Uani 1 1 d . . . . .
H38 H 0.305256 1.095552 0.081080 0.063 Uiso 1 1 calc R U . . .
H39 H 0.225469 1.005845 0.118383 0.063 Uiso 1 1 calc R U . . .
H37 H 0.368445 0.993252 0.045933 0.063 Uiso 1 1 calc R U . . .
C41 C 0.5342(3) 0.82773(18) 0.27888(17) 0.0335(6) Uani 1 1 d . . . . .
H40 H 0.480457 0.859970 0.240941 0.040 Uiso 1 1 calc R U . . .
C42 C 0.4745(3) 0.76475(18) 0.34121(17) 0.0360(6) Uani 1 1 d . . . . .
H41 H 0.379461 0.753122 0.345102 0.043 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 O1 1.4281(19) . ?
S1 O6 1.429(2) . ?
S1 N1 1.673(2) . ?
S1 C5 1.753(2) . ?
S2 C12 1.753(2) . ?
S2 C7 1.808(2) . ?
S3 O11 1.4288(17) . ?
S3 O12 1.4328(17) . ?
S3 N2 1.6827(19) . ?
S3 C26 1.748(2) . ?
S4 C34 1.753(2) . ?
S4 C28 1.810(2) . ?
O2 C13 1.338(3) . ?
O2 C14 1.450(3) . ?
O3 C13 1.200(3) . ?
O4 C16 1.336(3) . ?
O4 C17 1.449(3) . ?
O5 C16 1.200(3) . ?
O7 C37 1.336(3) . ?
O7 C38 1.450(3) . ?
O8 C37 1.203(3) . ?
O9 C39 1.201(3) . ?
O10 C39 1.330(3) . ?
O10 C40 1.452(3) . ?
N1 C15 1.404(3) . ?
N1 C6 1.478(3) . ?
N2 C33 1.409(3) . ?
N2 C27 1.478(3) . ?
C1 C2 1.505(4) . ?
C1 H1 0.9800 . ?
C1 H3 0.9800 . ?
C1 H4 0.9800 . ?
C2 C21 1.385(4) . ?
C2 C3 1.388(4) . ?
C3 C4 1.378(3) . ?
C3 H21 0.9500 . ?
C4 C5 1.380(3) . ?
C4 H5 0.9500 . ?
C5 C20 1.393(3) . ?
C6 C7 1.527(3) . ?
C6 H6 0.9900 . ?
C6 H18 0.9900 . ?
C7 C8 1.515(3) . ?
C7 H17 1.0000 . ?
C8 C9 1.386(3) . ?
C8 C18 1.391(3) . ?
C9 C10 1.382(4) . ?
C9 H15 0.9500 . ?
C10 C11 1.370(4) . ?
C10 H14 0.9500 . ?
C11 C19 1.368(4) . ?
C11 H2 0.9500 . ?
C12 C15 1.350(3) . ?
C12 C13 1.489(3) . ?
C14 H7 0.9800 . ?
C14 H8 0.9800 . ?
C14 H9 0.9800 . ?
C15 C16 1.514(3) . ?
C17 H11 0.9800 . ?
C17 H10 0.9800 . ?
C17 H12 0.9800 . ?
C18 C19 1.398(4) . ?
C18 H13 0.9500 . ?
C19 H16 0.9500 . ?
C20 C21 1.384(4) . ?
C20 H19 0.9500 . ?
C21 H20 0.9500 . ?
C22 C23 1.499(4) . ?
C22 H24 0.9800 . ?
C22 H22 0.9800 . ?
C22 H25 0.9800 . ?
C23 C24 1.382(4) . ?
C23 C42 1.391(4) . ?
C24 C25 1.384(3) . ?
C24 H42 0.9500 . ?
C25 C26 1.391(3) . ?
C25 H26 0.9500 . ?
C26 C41 1.393(3) . ?
C27 C28 1.525(3) . ?
C27 H32 0.9900 . ?
C27 H31 0.9900 . ?
C28 C29 1.514(3) . ?
C28 H33 1.0000 . ?
C29 C30 1.387(3) . ?
C29 C36 1.391(3) . ?
C30 C31 1.392(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.371(4) . ?
C31 H27 0.9500 . ?
C32 C35 1.379(4) . ?
C32 H23 0.9500 . ?
C33 C34 1.355(3) . ?
C33 C39 1.513(3) . ?
C34 C37 1.492(3) . ?
C35 C36 1.389(3) . ?
C35 H28 0.9500 . ?
C36 H29 0.9500 . ?
C38 H34 0.9800 . ?
C38 H35 0.9800 . ?
C38 H36 0.9800 . ?
C40 H38 0.9800 . ?
C40 H39 0.9800 . ?
C40 H37 0.9800 . ?
C41 C42 1.381(3) . ?
C41 H40 0.9500 . ?
C42 H41 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
O1 S1 O6 120.81(12) . . ?
O1 S1 N1 106.51(11) . . ?
O6 S1 N1 105.67(11) . . ?
O1 S1 C5 108.77(12) . . ?
O6 S1 C5 108.01(11) . . ?
N1 S1 C5 106.17(10) . . ?
C12 S2 C7 99.08(11) . . ?
O11 S3 O12 120.70(11) . . ?
O11 S3 N2 105.91(10) . . ?
O12 S3 N2 105.45(10) . . ?
O11 S3 C26 108.32(11) . . ?
O12 S3 C26 108.90(11) . . ?
N2 S3 C26 106.70(10) . . ?
C34 S4 C28 99.96(11) . . ?
C13 O2 C14 114.7(2) . . ?
C16 O4 C17 114.3(2) . . ?
C37 O7 C38 115.22(19) . . ?
C39 O10 C40 114.85(19) . . ?
C15 N1 C6 117.73(19) . . ?
C15 N1 S1 121.91(17) . . ?
C6 N1 S1 115.36(15) . . ?
C33 N2 C27 117.24(18) . . ?
C33 N2 S3 120.13(15) . . ?
C27 N2 S3 116.65(15) . . ?
C2 C1 H1 109.5 . . ?
C2 C1 H3 109.5 . . ?
H1 C1 H3 109.5 . . ?
C2 C1 H4 109.5 . . ?
H1 C1 H4 109.5 . . ?
H3 C1 H4 109.5 . . ?
C21 C2 C3 118.5(2) . . ?
C21 C2 C1 121.1(3) . . ?
C3 C2 C1 120.4(2) . . ?
C4 C3 C2 121.3(2) . . ?
C4 C3 H21 119.3 . . ?
C2 C3 H21 119.3 . . ?
C3 C4 C5 119.4(2) . . ?
C3 C4 H5 120.3 . . ?
C5 C4 H5 120.3 . . ?
C4 C5 C20 120.6(2) . . ?
C4 C5 S1 119.94(19) . . ?
C20 C5 S1 119.41(18) . . ?
N1 C6 C7 111.57(19) . . ?
N1 C6 H6 109.3 . . ?
C7 C6 H6 109.3 . . ?
N1 C6 H18 109.3 . . ?
C7 C6 H18 109.3 . . ?
H6 C6 H18 108.0 . . ?
C8 C7 C6 114.4(2) . . ?
C8 C7 S2 107.63(15) . . ?
C6 C7 S2 108.46(16) . . ?
C8 C7 H17 108.8 . . ?
C6 C7 H17 108.8 . . ?
S2 C7 H17 108.8 . . ?
C9 C8 C18 119.5(2) . . ?
C9 C8 C7 119.3(2) . . ?
C18 C8 C7 121.2(2) . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H15 119.9 . . ?
C8 C9 H15 119.9 . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H14 119.9 . . ?
C9 C10 H14 119.9 . . ?
C19 C11 C10 120.3(3) . . ?
C19 C11 H2 119.8 . . ?
C10 C11 H2 119.8 . . ?
C15 C12 C13 119.4(2) . . ?
C15 C12 S2 126.37(19) . . ?
C13 C12 S2 114.15(17) . . ?
O3 C13 O2 123.4(2) . . ?
O3 C13 C12 125.6(2) . . ?
O2 C13 C12 111.0(2) . . ?
O2 C14 H7 109.5 . . ?
O2 C14 H8 109.5 . . ?
H7 C14 H8 109.5 . . ?
O2 C14 H9 109.5 . . ?
H7 C14 H9 109.5 . . ?
H8 C14 H9 109.5 . . ?
C12 C15 N1 123.0(2) . . ?
C12 C15 C16 120.2(2) . . ?
N1 C15 C16 116.3(2) . . ?
O5 C16 O4 125.2(2) . . ?
O5 C16 C15 124.0(2) . . ?
O4 C16 C15 110.7(2) . . ?
O4 C17 H11 109.5 . . ?
O4 C17 H10 109.5 . . ?
H11 C17 H10 109.5 . . ?
O4 C17 H12 109.5 . . ?
H11 C17 H12 109.5 . . ?
H10 C17 H12 109.5 . . ?
C8 C18 C19 119.2(3) . . ?
C8 C18 H13 120.4 . . ?
C19 C18 H13 120.4 . . ?
C11 C19 C18 120.4(3) . . ?
C11 C19 H16 119.8 . . ?
C18 C19 H16 119.8 . . ?
C21 C20 C5 118.9(2) . . ?
C21 C20 H19 120.6 . . ?
C5 C20 H19 120.6 . . ?
C20 C21 C2 121.3(2) . . ?
C20 C21 H20 119.4 . . ?
C2 C21 H20 119.4 . . ?
C23 C22 H24 109.5 . . ?
C23 C22 H22 109.5 . . ?
H24 C22 H22 109.5 . . ?
C23 C22 H25 109.5 . . ?
H24 C22 H25 109.5 . . ?
H22 C22 H25 109.5 . . ?
C24 C23 C42 118.4(2) . . ?
C24 C23 C22 120.1(2) . . ?
C42 C23 C22 121.4(2) . . ?
C23 C24 C25 121.7(2) . . ?
C23 C24 H42 119.2 . . ?
C25 C24 H42 119.2 . . ?
C24 C25 C26 118.9(2) . . ?
C24 C25 H26 120.6 . . ?
C26 C25 H26 120.6 . . ?
C25 C26 C41 120.6(2) . . ?
C25 C26 S3 119.99(18) . . ?
C41 C26 S3 119.42(18) . . ?
N2 C27 C28 112.24(19) . . ?
N2 C27 H32 109.2 . . ?
C28 C27 H32 109.2 . . ?
N2 C27 H31 109.2 . . ?
C28 C27 H31 109.2 . . ?
H32 C27 H31 107.9 . . ?
C29 C28 C27 114.31(19) . . ?
C29 C28 S4 106.99(15) . . ?
C27 C28 S4 109.32(16) . . ?
C29 C28 H33 108.7 . . ?
C27 C28 H33 108.7 . . ?
S4 C28 H33 108.7 . . ?
C30 C29 C36 119.2(2) . . ?
C30 C29 C28 119.1(2) . . ?
C36 C29 C28 121.7(2) . . ?
C29 C30 C31 120.3(2) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C32 C31 C30 120.1(2) . . ?
C32 C31 H27 120.0 . . ?
C30 C31 H27 120.0 . . ?
C31 C32 C35 120.0(2) . . ?
C31 C32 H23 120.0 . . ?
C35 C32 H23 120.0 . . ?
C34 C33 N2 123.1(2) . . ?
C34 C33 C39 119.7(2) . . ?
N2 C33 C39 116.72(19) . . ?
C33 C34 C37 120.0(2) . . ?
C33 C34 S4 126.27(18) . . ?
C37 C34 S4 113.57(16) . . ?
C32 C35 C36 120.4(2) . . ?
C32 C35 H28 119.8 . . ?
C36 C35 H28 119.8 . . ?
C35 C36 C29 119.9(2) . . ?
C35 C36 H29 120.0 . . ?
C29 C36 H29 120.0 . . ?
O8 C37 O7 123.1(2) . . ?
O8 C37 C34 125.2(2) . . ?
O7 C37 C34 111.66(19) . . ?
O7 C38 H34 109.5 . . ?
O7 C38 H35 109.5 . . ?
H34 C38 H35 109.5 . . ?
O7 C38 H36 109.5 . . ?
H34 C38 H36 109.5 . . ?
H35 C38 H36 109.5 . . ?
O9 C39 O10 125.2(2) . . ?
O9 C39 C33 124.1(2) . . ?
O10 C39 C33 110.60(19) . . ?
O10 C40 H38 109.5 . . ?
O10 C40 H39 109.5 . . ?
H38 C40 H39 109.5 . . ?
O10 C40 H37 109.5 . . ?
H38 C40 H37 109.5 . . ?
H39 C40 H37 109.5 . . ?
C42 C41 C26 119.0(2) . . ?
C42 C41 H40 120.5 . . ?
C26 C41 H40 120.5 . . ?
C41 C42 C23 121.4(2) . . ?
C41 C42 H41 119.3 . . ?
C23 C42 H41 119.3 . . ?

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
O1 S1 N1 C15 28.7(2) . . . . ?
O6 S1 N1 C15 158.35(18) . . . . ?
C5 S1 N1 C15 -87.10(19) . . . . ?
O1 S1 N1 C6 -176.92(16) . . . . ?
O6 S1 N1 C6 -47.28(18) . . . . ?
C5 S1 N1 C6 67.28(18) . . . . ?
O11 S3 N2 C33 40.51(19) . . . . ?
O12 S3 N2 C33 169.53(17) . . . . ?
C26 S3 N2 C33 -74.76(18) . . . . ?
O11 S3 N2 C27 -167.45(16) . . . . ?
O12 S3 N2 C27 -38.42(18) . . . . ?
C26 S3 N2 C27 77.28(18) . . . . ?
C21 C2 C3 C4 -2.4(4) . . . . ?
C1 C2 C3 C4 177.4(2) . . . . ?
C2 C3 C4 C5 1.6(4) . . . . ?
C3 C4 C5 C20 0.3(4) . . . . ?
C3 C4 C5 S1 -178.21(18) . . . . ?
O1 S1 C5 C4 137.96(19) . . . . ?
O6 S1 C5 C4 5.2(2) . . . . ?
N1 S1 C5 C4 -107.8(2) . . . . ?
O1 S1 C5 C20 -40.6(2) . . . . ?
O6 S1 C5 C20 -173.39(19) . . . . ?
N1 S1 C5 C20 73.7(2) . . . . ?
C15 N1 C6 C7 50.9(3) . . . . ?
S1 N1 C6 C7 -104.6(2) . . . . ?
N1 C6 C7 C8 171.68(18) . . . . ?
N1 C6 C7 S2 -68.2(2) . . . . ?
C12 S2 C7 C8 167.97(16) . . . . ?
C12 S2 C7 C6 43.75(18) . . . . ?
C6 C7 C8 C9 -116.0(2) . . . . ?
S2 C7 C8 C9 123.4(2) . . . . ?
C6 C7 C8 C18 66.4(3) . . . . ?
S2 C7 C8 C18 -54.2(3) . . . . ?
C18 C8 C9 C10 1.5(4) . . . . ?
C7 C8 C9 C10 -176.1(2) . . . . ?
C8 C9 C10 C11 0.1(5) . . . . ?
C9 C10 C11 C19 -2.0(5) . . . . ?
C7 S2 C12 C15 -8.1(2) . . . . ?
C7 S2 C12 C13 175.85(18) . . . . ?
C14 O2 C13 O3 -1.7(4) . . . . ?
C14 O2 C13 C12 176.2(2) . . . . ?
C15 C12 C13 O3 -12.0(4) . . . . ?
S2 C12 C13 O3 164.3(2) . . . . ?
C15 C12 C13 O2 170.1(2) . . . . ?
S2 C12 C13 O2 -13.6(3) . . . . ?
C13 C12 C15 N1 165.4(2) . . . . ?
S2 C12 C15 N1 -10.4(4) . . . . ?
C13 C12 C15 C16 -5.9(3) . . . . ?
S2 C12 C15 C16 178.28(18) . . . . ?
C6 N1 C15 C12 -9.2(3) . . . . ?
S1 N1 C15 C12 144.6(2) . . . . ?
C6 N1 C15 C16 162.5(2) . . . . ?
S1 N1 C15 C16 -43.7(3) . . . . ?
C17 O4 C16 O5 -5.8(4) . . . . ?
C17 O4 C16 C15 171.9(2) . . . . ?
C12 C15 C16 O5 106.8(3) . . . . ?
N1 C15 C16 O5 -65.1(3) . . . . ?
C12 C15 C16 O4 -70.9(3) . . . . ?
N1 C15 C16 O4 117.2(2) . . . . ?
C9 C8 C18 C19 -1.3(4) . . . . ?
C7 C8 C18 C19 176.2(2) . . . . ?
C10 C11 C19 C18 2.3(5) . . . . ?
C8 C18 C19 C11 -0.6(4) . . . . ?
C4 C5 C20 C21 -1.4(4) . . . . ?
S1 C5 C20 C21 177.13(19) . . . . ?
C5 C20 C21 C2 0.6(4) . . . . ?
C3 C2 C21 C20 1.3(4) . . . . ?
C1 C2 C21 C20 -178.5(2) . . . . ?
C42 C23 C24 C25 -0.7(4) . . . . ?
C22 C23 C24 C25 178.2(2) . . . . ?
C23 C24 C25 C26 0.6(4) . . . . ?
C24 C25 C26 C41 0.4(3) . . . . ?
C24 C25 C26 S3 179.76(18) . . . . ?
O11 S3 C26 C25 147.42(18) . . . . ?
O12 S3 C26 C25 14.4(2) . . . . ?
N2 S3 C26 C25 -98.9(2) . . . . ?
O11 S3 C26 C41 -33.2(2) . . . . ?
O12 S3 C26 C41 -166.17(18) . . . . ?
N2 S3 C26 C41 80.5(2) . . . . ?
C33 N2 C27 C28 52.7(3) . . . . ?
S3 N2 C27 C28 -100.1(2) . . . . ?
N2 C27 C28 C29 173.88(19) . . . . ?
N2 C27 C28 S4 -66.2(2) . . . . ?
C34 S4 C28 C29 164.04(16) . . . . ?
C34 S4 C28 C27 39.76(18) . . . . ?
C27 C28 C29 C30 -123.1(2) . . . . ?
S4 C28 C29 C30 115.7(2) . . . . ?
C27 C28 C29 C36 59.5(3) . . . . ?
S4 C28 C29 C36 -61.7(2) . . . . ?
C36 C29 C30 C31 1.5(4) . . . . ?
C28 C29 C30 C31 -176.0(2) . . . . ?
C29 C30 C31 C32 -0.3(4) . . . . ?
C30 C31 C32 C35 -1.3(4) . . . . ?
C27 N2 C33 C34 -12.0(3) . . . . ?
S3 N2 C33 C34 139.9(2) . . . . ?
C27 N2 C33 C39 159.67(19) . . . . ?
S3 N2 C33 C39 -48.4(2) . . . . ?
N2 C33 C34 C37 165.2(2) . . . . ?
C39 C33 C34 C37 -6.2(3) . . . . ?
N2 C33 C34 S4 -10.4(3) . . . . ?
C39 C33 C34 S4 178.12(17) . . . . ?
C28 S4 C34 C33 -4.8(2) . . . . ?
C28 S4 C34 C37 179.36(17) . . . . ?
C31 C32 C35 C36 1.6(4) . . . . ?
C32 C35 C36 C29 -0.4(4) . . . . ?
C30 C29 C36 C35 -1.2(4) . . . . ?
C28 C29 C36 C35 176.2(2) . . . . ?
C38 O7 C37 O8 0.5(4) . . . . ?
C38 O7 C37 C34 178.8(2) . . . . ?
C33 C34 C37 O8 -14.2(4) . . . . ?
S4 C34 C37 O8 161.9(2) . . . . ?
C33 C34 C37 O7 167.5(2) . . . . ?
S4 C34 C37 O7 -16.3(3) . . . . ?
C40 O10 C39 O9 -9.0(3) . . . . ?
C40 O10 C39 C33 168.42(19) . . . . ?
C34 C33 C39 O9 109.6(3) . . . . ?
N2 C33 C39 O9 -62.3(3) . . . . ?
C34 C33 C39 O10 -67.9(3) . . . . ?
N2 C33 C39 O10 120.2(2) . . . . ?
C25 C26 C41 C42 -1.2(4) . . . . ?
S3 C26 C41 C42 179.42(19) . . . . ?
C26 C41 C42 C23 1.1(4) . . . . ?
C24 C23 C42 C41 -0.2(4) . . . . ?
C22 C23 C42 C41 -179.0(2) . . . . ?

_refine_diff_density_max         0.399
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.069

