# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_msu0048
_database_code_depnum_ccdc_archive 'CCDC 1538722'
_audit_update_record             
;
2017-06-06 deposited with the CCDC.
2017-07-21 downloaded from the CCDC.
;
_audit_creation_date             2017-03-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        MSU0048
_chemical_formula_moiety         'C25 H29 N2 O4 S2'
_chemical_formula_sum            'C25 H29 N2 O4 S2'
_chemical_formula_weight         485.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.5654(7)
_cell_length_b                   10.5731(8)
_cell_length_c                   13.0829(9)
_cell_angle_alpha                103.702(2)
_cell_angle_beta                 107.842(2)
_cell_angle_gamma                96.750(2)
_cell_volume                     1197.53(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.924
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_T_max  0.9655
_exptl_absorpt_correction_T_min  0.9248
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0674 before and 0.0369 after correction. The Ratio of minimum to maximum transmission is 0.9578. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             514
_exptl_crystal_size_max          0.313
_exptl_crystal_size_mid          0.309
_exptl_crystal_size_min          0.232
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26388
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.111
_diffrn_reflns_theta_min         2.241
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_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                4191
_reflns_number_total             4741
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         0.308
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4741
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.068
_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)+(0.0397P)²+1.0354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0936
_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
2. Others
 Fixed Sof: H21(0.5) H3AA(0.5) C25(0.5) H25A(0.5) H25B(0.5) H25C(0.5)
 C6AA(0.5) H6AA(0.5) H6AB(0.5) H6AC(0.5)
3.a Ternary CH refined with riding coordinates:
 N2(H2), C4(H4)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C2(H2A,H2B)
3.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C10(H10), C17(H17), C16(H16), C13(H13), C7(H7), C9(H9), C14(H14),
 C20(H20), C24(H24), C22(H22), C21(H21), C23(H3AA)
3.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C11(H11A,H11B,H11C), C25(H25A,H25B,H25C), C6AA(H6AA,H6AB,
 H6AC)
;
_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
S2 S 0.34925(5) 0.60965(4) 0.17435(3) 0.01644(11) Uani 1 1 d . . . . .
S1 S 0.77515(4) 0.62594(4) 0.49187(3) 0.01484(11) Uani 1 1 d . . . . .
O3 O 0.32887(14) 0.70133(12) 0.26611(10) 0.0221(3) Uani 1 1 d . . . . .
O2 O 0.88706(13) 0.57012(13) 0.55795(9) 0.0197(3) Uani 1 1 d . . . . .
O1 O 0.67957(14) 0.69343(13) 0.54125(10) 0.0211(3) Uani 1 1 d . . . . .
O4 O 0.36718(14) 0.65327(13) 0.08237(10) 0.0223(3) Uani 1 1 d . . . . .
N1 N 0.66353(15) 0.50149(14) 0.38637(11) 0.0141(3) Uani 1 1 d . . . . .
N2 N 0.50170(15) 0.55623(14) 0.22875(11) 0.0158(3) Uani 1 1 d . . . . .
H2 H 0.5828 0.6381 0.2585 0.019 Uiso 1 1 calc R . . . .
C4 C 0.72932(18) 0.41287(17) 0.31590(13) 0.0153(3) Uani 1 1 d . . . . .
H4 H 0.8389 0.4260 0.3587 0.018 Uiso 1 1 calc R . . . .
C1 C 0.51047(18) 0.51124(17) 0.32909(13) 0.0148(3) Uani 1 1 d . . . . .
H1A H 0.4772 0.5751 0.3807 0.018 Uiso 1 1 calc R . . . .
H1B H 0.4428 0.4234 0.3063 0.018 Uiso 1 1 calc R . . . .
C12 C 0.20006(18) 0.47069(17) 0.11974(14) 0.0168(3) Uani 1 1 d . . . . .
C3 C 0.71269(19) 0.45609(18) 0.20927(14) 0.0188(3) Uani 1 1 d . . . . .
H3A H 0.7787 0.5443 0.2296 0.023 Uiso 1 1 calc R . . . .
H3B H 0.7456 0.3918 0.1577 0.023 Uiso 1 1 calc R . . . .
C5 C 0.86841(18) 0.73466(16) 0.43932(13) 0.0156(3) Uani 1 1 d . . . . .
C6 C 1.0070(2) 0.71825(19) 0.43097(15) 0.0220(4) Uani 1 1 d . . . . .
H6 H 1.0536 0.6519 0.4571 0.026 Uiso 1 1 calc R . . . .
C15 C -0.0219(2) 0.23977(18) 0.03587(15) 0.0219(4) Uani 1 1 d . . . . .
C10 C 0.8007(2) 0.83332(17) 0.40316(15) 0.0218(4) Uani 1 1 d . . . . .
H10 H 0.7057 0.8442 0.4086 0.026 Uiso 1 1 calc R . . . .
C17 C 0.14060(19) 0.42459(18) 0.19197(14) 0.0202(4) Uani 1 1 d . . . . .
H17 H 0.1745 0.4719 0.2694 0.024 Uiso 1 1 calc R . . . .
C16 C 0.03162(19) 0.30909(19) 0.14965(15) 0.0214(4) Uani 1 1 d . . . . .
H16 H -0.0076 0.2763 0.1991 0.026 Uiso 1 1 calc R . . . .
C2 C 0.5513(2) 0.46405(19) 0.14927(14) 0.0212(4) Uani 1 1 d . . . . .
H2A H 0.5454 0.4967 0.0834 0.025 Uiso 1 1 calc R . . . .
H2B H 0.4854 0.3747 0.1227 0.025 Uiso 1 1 calc R . . . .
C13 C 0.1489(2) 0.40371(18) 0.00613(14) 0.0215(4) Uani 1 1 d . . . . .
H13 H 0.1899 0.4356 -0.0428 0.026 Uiso 1 1 calc R . . . .
C7 C 1.0764(2) 0.79959(19) 0.38425(15) 0.0248(4) Uani 1 1 d . . . . .
H7 H 1.1698 0.7869 0.3767 0.030 Uiso 1 1 calc R . . . .
C9 C 0.8738(2) 0.91533(18) 0.35920(17) 0.0264(4) Uani 1 1 d . . . . .
H9 H 0.8291 0.9841 0.3360 0.032 Uiso 1 1 calc R . . . .
C18 C -0.1423(2) 0.1156(2) -0.00967(17) 0.0288(4) Uani 1 1 d . . . . .
H18A H -0.1421 0.0756 0.0507 0.043 Uiso 1 1 calc GR . . . .
H18B H -0.1230 0.0522 -0.0693 0.043 Uiso 1 1 calc GR . . . .
H18C H -0.2402 0.1380 -0.0401 0.043 Uiso 1 1 calc GR . . . .
C14 C 0.0373(2) 0.28977(19) -0.03510(15) 0.0249(4) Uani 1 1 d . . . . .
H14 H 0.0005 0.2448 -0.1131 0.030 Uiso 1 1 calc R . . . .
C8 C 1.0116(2) 0.89951(18) 0.34819(14) 0.0223(4) Uani 1 1 d . . . . .
C11 C 1.0897(3) 0.9895(2) 0.29978(17) 0.0328(5) Uani 1 1 d . . . . .
H11A H 1.1371 1.0756 0.3564 0.049 Uiso 1 1 calc GR . . . .
H11B H 1.0162 1.0028 0.2342 0.049 Uiso 1 1 calc GR . . . .
H11C H 1.1665 0.9487 0.2772 0.049 Uiso 1 1 calc GR . . . .
C19 C 0.65694(18) 0.26790(17) 0.29418(14) 0.0175(3) Uani 1 1 d . . . . .
C20 C 0.5999(3) 0.23021(19) 0.37024(16) 0.0289(4) Uani 1 1 d . . . . .
H20 H 0.6057 0.2952 0.4363 0.035 Uiso 1 1 calc R . . . .
C24 C 0.6507(3) 0.1693(2) 0.20139(19) 0.0405(6) Uani 1 1 d . . . . .
H24 H 0.6913 0.1925 0.1490 0.049 Uiso 1 1 calc R . . . .
C22 C 0.5252(2) 0.00331(19) 0.25639(17) 0.0273(4) Uani 1 1 d . . . . .
H22 H 0.4763 -0.0859 0.2423 0.033 Uiso 1 1 calc R . . . .
C21 C 0.5342(3) 0.0988(2) 0.35106(18) 0.0342(5) Uani 1 1 d . . . . .
H21 H 0.4952 0.0746 0.4039 0.041 Uiso 0.5 1 calc R . P A 1
C23 C 0.5867(3) 0.0368(2) 0.1823(2) 0.0455(6) Uani 1 1 d . . . . .
H3AA H 0.5858 -0.0295 0.1186 0.055 Uiso 0.5 1 calc R . P B 2
C25 C 0.6139(4) -0.0808(3) 0.0979(3) 0.0207(7) Uani 0.5 1 d . . P C 1
H25A H 0.6128 -0.0556 0.0302 0.031 Uiso 0.5 1 calc GR . P C 1
H25B H 0.5345 -0.1593 0.0777 0.031 Uiso 0.5 1 calc GR . P C 1
H25C H 0.7115 -0.1013 0.1327 0.031 Uiso 0.5 1 calc GR . P C 1
C6AA C 0.5207(6) 0.0577(5) 0.4481(4) 0.0388(10) Uani 0.5 1 d . . P D 2
H6AA H 0.6191 0.0485 0.4942 0.058 Uiso 0.5 1 calc GR . P D 2
H6AB H 0.4498 -0.0278 0.4218 0.058 Uiso 0.5 1 calc GR . P D 2
H6AC H 0.4842 0.1250 0.4930 0.058 Uiso 0.5 1 calc GR . P D 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
S2 O3 1.4337(13) . ?
S2 O4 1.4356(12) . ?
S2 N2 1.6432(14) . ?
S2 C12 1.7580(18) . ?
S1 O2 1.4369(12) . ?
S1 O1 1.4351(12) . ?
S1 N1 1.6379(14) . ?
S1 C5 1.7604(17) . ?
N1 C4 1.486(2) . ?
N1 C1 1.455(2) . ?
N2 H2 1.0000 . ?
N2 C1 1.4813(19) . ?
N2 C2 1.479(2) . ?
C4 H4 1.0000 . ?
C4 C3 1.537(2) . ?
C4 C19 1.528(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C12 C17 1.392(2) . ?
C12 C13 1.387(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.525(2) . ?
C5 C6 1.390(2) . ?
C5 C10 1.392(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(3) . ?
C15 C16 1.394(3) . ?
C15 C18 1.503(3) . ?
C15 C14 1.395(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.383(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.382(3) . ?
C16 H16 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C13 H13 0.9500 . ?
C13 C14 1.385(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.394(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C14 H14 0.9500 . ?
C8 C11 1.508(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C19 C20 1.384(2) . ?
C19 C24 1.381(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.392(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.372(3) . ?
C22 C23 1.369(3) . ?
C21 H21 0.9500 . ?
C21 C6AA 1.472(4) . ?
C23 H3AA 0.9500 . ?
C23 C25 1.561(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C6AA H6AA 0.9800 . ?
C6AA H6AB 0.9800 . ?
C6AA H6AC 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
O3 S2 O4 120.02(8) . . ?
O3 S2 N2 106.10(7) . . ?
O3 S2 C12 108.76(8) . . ?
O4 S2 N2 106.58(7) . . ?
O4 S2 C12 108.12(8) . . ?
N2 S2 C12 106.49(7) . . ?
O2 S1 N1 106.19(7) . . ?
O2 S1 C5 107.08(8) . . ?
O1 S1 O2 119.65(7) . . ?
O1 S1 N1 105.97(7) . . ?
O1 S1 C5 108.93(8) . . ?
N1 S1 C5 108.61(7) . . ?
C4 N1 S1 119.10(11) . . ?
C1 N1 S1 119.81(11) . . ?
C1 N1 C4 114.86(12) . . ?
S2 N2 H2 103.6 . . ?
C1 N2 S2 115.90(10) . . ?
C1 N2 H2 103.6 . . ?
C2 N2 S2 116.57(11) . . ?
C2 N2 H2 103.6 . . ?
C2 N2 C1 111.53(13) . . ?
N1 C4 H4 108.1 . . ?
N1 C4 C3 108.39(13) . . ?
N1 C4 C19 109.58(13) . . ?
C3 C4 H4 108.1 . . ?
C19 C4 H4 108.1 . . ?
C19 C4 C3 114.43(14) . . ?
N1 C1 N2 110.28(13) . . ?
N1 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
N2 C1 H1A 109.6 . . ?
N2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
C17 C12 S2 119.58(13) . . ?
C13 C12 S2 119.57(13) . . ?
C13 C12 C17 120.74(16) . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C2 C3 C4 112.00(14) . . ?
C2 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
C6 C5 S1 119.57(13) . . ?
C6 C5 C10 120.64(16) . . ?
C10 C5 S1 119.75(13) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.38(17) . . ?
C7 C6 H6 120.3 . . ?
C16 C15 C18 120.88(17) . . ?
C16 C15 C14 118.34(17) . . ?
C14 C15 C18 120.77(17) . . ?
C5 C10 H10 120.6 . . ?
C9 C10 C5 118.88(17) . . ?
C9 C10 H10 120.6 . . ?
C12 C17 H17 120.4 . . ?
C16 C17 C12 119.19(16) . . ?
C16 C17 H17 120.4 . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.28(16) . . ?
C17 C16 H16 119.4 . . ?
N2 C2 C3 108.56(13) . . ?
N2 C2 H2A 110.0 . . ?
N2 C2 H2B 110.0 . . ?
C3 C2 H2A 110.0 . . ?
C3 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.22(16) . . ?
C14 C13 H13 120.4 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.13(17) . . ?
C8 C7 H7 119.4 . . ?
C10 C9 H9 119.2 . . ?
C10 C9 C8 121.59(17) . . ?
C8 C9 H9 119.2 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C14 H14 119.4 . . ?
C13 C14 C15 121.20(17) . . ?
C13 C14 H14 119.4 . . ?
C7 C8 C9 118.35(17) . . ?
C7 C8 C11 120.72(18) . . ?
C9 C8 C11 120.92(18) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C20 C19 C4 120.50(16) . . ?
C24 C19 C4 121.93(16) . . ?
C24 C19 C20 117.52(17) . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.76(18) . . ?
C21 C20 H20 119.6 . . ?
C19 C24 H24 119.0 . . ?
C19 C24 C23 122.0(2) . . ?
C23 C24 H24 119.0 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C23 C22 C21 119.86(19) . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C6AA 117.4(3) . . ?
C22 C21 C20 120.55(19) . . ?
C22 C21 H21 119.7 . . ?
C22 C21 C6AA 119.1(2) . . ?
C24 C23 H3AA 120.4 . . ?
C24 C23 C25 123.1(2) . . ?
C22 C23 C24 119.2(2) . . ?
C22 C23 H3AA 120.4 . . ?
C22 C23 C25 116.1(2) . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C6AA H6AA 109.5 . . ?
C21 C6AA H6AB 109.5 . . ?
C21 C6AA H6AC 109.5 . . ?
H6AA C6AA H6AB 109.5 . . ?
H6AA C6AA H6AC 109.5 . . ?
H6AB C6AA H6AC 109.5 . . ?

_olex2_date_sample_completion    2017-03-16
_olex2_date_sample_data_collection 2017-03-16
_olex2_date_sample_submission    2017-03-16
_olex2_submission_original_sample_id MSU0048
_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_msu0049
_database_code_depnum_ccdc_archive 'CCDC 1554489'
_audit_update_record             
;
2017-06-06 deposited with the CCDC.
2017-07-21 downloaded from the CCDC.
;
_audit_creation_date             2017-04-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        MSU0049
_chemical_formula_moiety         'C25 H25 Cl N2 O4 S2'
_chemical_formula_sum            'C25 H25 Cl N2 O4 S2'
_chemical_formula_weight         517.04
_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'
Cl Cl 0.1484 0.1585 '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                   43.257(3)
_cell_length_b                   7.7831(5)
_cell_length_c                   14.4728(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.035(4)
_cell_angle_gamma                90
_cell_volume                     4853.8(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9846
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.081
_cell_measurement_theta_min      2.825
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.854
_exptl_absorpt_coefficient_mu    0.365
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8696
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1581 before and 0.0460 after correction. The Ratio of minimum to maximum transmission is 0.8696. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.445
_exptl_crystal_size_mid          0.328
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            55153
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.135
_diffrn_reflns_theta_min         2.659
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_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                4290
_reflns_number_total             4815
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         0.681
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4815
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.052
_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)+(0.0458P)²+9.8584P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.0995
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13), C14(H14), C16(H16),
 C17(H17), C19(H19), C20(H20), C22(H22), C23(H23)
2.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_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
Cl1 Cl 0.25710(2) -0.08771(8) 0.60733(5) 0.04636(18) Uani 1 1 d . . . . .
S1 S 0.42913(2) 0.93090(6) 0.65153(3) 0.01990(12) Uani 1 1 d . . . . .
S2 S 0.39312(2) 0.53217(6) 0.86778(3) 0.01812(12) Uani 1 1 d . . . . .
O1 O 0.44543(3) 0.98878(19) 0.73632(10) 0.0297(3) Uani 1 1 d . . . . .
O2 O 0.40699(3) 1.03964(17) 0.60121(11) 0.0272(3) Uani 1 1 d . . . . .
O3 O 0.41788(3) 0.59652(19) 0.93037(9) 0.0259(3) Uani 1 1 d . . . . .
O4 O 0.37813(3) 0.37369(17) 0.88683(9) 0.0232(3) Uani 1 1 d . . . . .
N1 N 0.40992(3) 0.7567(2) 0.67802(10) 0.0174(3) Uani 1 1 d . . . . .
N2 N 0.40815(3) 0.5008(2) 0.76878(10) 0.0184(3) Uani 1 1 d . . . . .
C1 C 0.42833(4) 0.6314(2) 0.73595(13) 0.0196(4) Uani 1 1 d . . . . .
H1A H 0.4439 0.5772 0.6992 0.023 Uiso 1 1 calc R . . . .
H1B H 0.4394 0.6909 0.7895 0.023 Uiso 1 1 calc R . . . .
C2 C 0.39242(4) 0.6741(2) 0.59745(12) 0.0199(4) Uani 1 1 d . . . . .
H2A H 0.4072 0.6315 0.5542 0.024 Uiso 1 1 calc R . . . .
H2B H 0.3788 0.7603 0.5641 0.024 Uiso 1 1 calc R . . . .
C3 C 0.37304(4) 0.5273(2) 0.62653(12) 0.0186(4) Uani 1 1 d . . . . .
C4 C 0.38992(4) 0.4059(2) 0.69405(13) 0.0198(4) Uani 1 1 d . . . . .
H4A H 0.3747 0.3305 0.7215 0.024 Uiso 1 1 calc R . . . .
H4B H 0.4040 0.3324 0.6609 0.024 Uiso 1 1 calc R . . . .
C5 C 0.34419(4) 0.5071(3) 0.58744(13) 0.0217(4) Uani 1 1 d . . . . .
H5 H 0.3361 0.5988 0.5494 0.026 Uiso 1 1 calc R . . . .
C6 C 0.32345(4) 0.3588(3) 0.59640(13) 0.0225(4) Uani 1 1 d . . . . .
C7 C 0.29164(5) 0.3863(3) 0.59610(15) 0.0300(5) Uani 1 1 d . . . . .
H7 H 0.2837 0.5003 0.5930 0.036 Uiso 1 1 calc R . . . .
C8 C 0.27134(5) 0.2493(3) 0.60028(16) 0.0342(5) Uani 1 1 d . . . . .
H8 H 0.2497 0.2691 0.6005 0.041 Uiso 1 1 calc R . . . .
C9 C 0.28281(5) 0.0844(3) 0.60410(15) 0.0313(5) Uani 1 1 d . . . . .
C10 C 0.31412(5) 0.0523(3) 0.60408(15) 0.0292(5) Uani 1 1 d . . . . .
H10 H 0.3218 -0.0621 0.6070 0.035 Uiso 1 1 calc R . . . .
C11 C 0.33423(5) 0.1896(3) 0.59975(14) 0.0257(4) Uani 1 1 d . . . . .
H11 H 0.3558 0.1684 0.5990 0.031 Uiso 1 1 calc R . . . .
C12 C 0.45627(4) 0.8662(2) 0.57518(12) 0.0178(4) Uani 1 1 d . . . . .
C13 C 0.48691(4) 0.8359(3) 0.60797(13) 0.0235(4) Uani 1 1 d . . . . .
H13 H 0.4937 0.8572 0.6712 0.028 Uiso 1 1 calc R . . . .
C14 C 0.50748(4) 0.7747(3) 0.54810(14) 0.0255(4) Uani 1 1 d . . . . .
H14 H 0.5285 0.7548 0.5705 0.031 Uiso 1 1 calc R . . . .
C15 C 0.49798(4) 0.7417(2) 0.45591(13) 0.0217(4) Uani 1 1 d . . . . .
C16 C 0.46740(4) 0.7756(3) 0.42342(13) 0.0223(4) Uani 1 1 d . . . . .
H16 H 0.4607 0.7553 0.3601 0.027 Uiso 1 1 calc R . . . .
C17 C 0.44656(4) 0.8387(2) 0.48217(13) 0.0197(4) Uani 1 1 d . . . . .
H17 H 0.4258 0.8630 0.4592 0.024 Uiso 1 1 calc R . . . .
C18 C 0.36425(4) 0.6916(2) 0.85587(12) 0.0196(4) Uani 1 1 d . . . . .
C19 C 0.33399(5) 0.6478(3) 0.82585(14) 0.0257(4) Uani 1 1 d . . . . .
H19 H 0.3288 0.5323 0.8097 0.031 Uiso 1 1 calc R . . . .
C20 C 0.31146(5) 0.7736(3) 0.81967(15) 0.0327(5) Uani 1 1 d . . . . .
H20 H 0.2907 0.7441 0.7983 0.039 Uiso 1 1 calc R . . . .
C21 C 0.31851(5) 0.9426(3) 0.84415(15) 0.0327(5) Uani 1 1 d . . . . .
C22 C 0.34912(6) 0.9836(3) 0.87234(16) 0.0358(5) Uani 1 1 d . . . . .
H22 H 0.3544 1.0992 0.8880 0.043 Uiso 1 1 calc R . . . .
C23 C 0.37204(5) 0.8599(3) 0.87812(15) 0.0286(4) Uani 1 1 d . . . . .
H23 H 0.3929 0.8899 0.8972 0.034 Uiso 1 1 calc R . . . .
C24 C 0.52040(5) 0.6706(3) 0.39205(16) 0.0331(5) Uani 1 1 d . . . . .
H24A H 0.5144 0.5530 0.3743 0.050 Uiso 1 1 calc GR . . . .
H24B H 0.5414 0.6700 0.4238 0.050 Uiso 1 1 calc GR . . . .
H24C H 0.5201 0.7424 0.3364 0.050 Uiso 1 1 calc GR . . . .
C25 C 0.29366(7) 1.0785(3) 0.84316(19) 0.0486(7) Uani 1 1 d . . . . .
H25A H 0.2749 1.0377 0.8068 0.073 Uiso 1 1 calc GR . . . .
H25B H 0.3010 1.1839 0.8152 0.073 Uiso 1 1 calc GR . . . .
H25C H 0.2889 1.1023 0.9068 0.073 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
Cl1 C9 1.744(2) . ?
S1 O1 1.4333(15) . ?
S1 O2 1.4288(15) . ?
S1 N1 1.6525(16) . ?
S1 C12 1.7553(18) . ?
S2 O3 1.4311(14) . ?
S2 O4 1.4316(14) . ?
S2 N2 1.6428(16) . ?
S2 C18 1.7582(19) . ?
N1 C1 1.473(2) . ?
N1 C2 1.480(2) . ?
N2 C1 1.447(2) . ?
N2 C4 1.479(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.499(3) . ?
C3 C4 1.502(3) . ?
C3 C5 1.334(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5 0.9500 . ?
C5 C6 1.474(3) . ?
C6 C7 1.393(3) . ?
C6 C11 1.396(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(3) . ?
C9 C10 1.377(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(3) . ?
C12 C17 1.391(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(3) . ?
C15 C16 1.390(3) . ?
C15 C24 1.503(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(3) . ?
C18 C23 1.384(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(3) . ?
C21 C22 1.388(3) . ?
C21 C25 1.507(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(3) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
O1 S1 N1 106.20(8) . . ?
O1 S1 C12 108.85(9) . . ?
O2 S1 O1 120.51(9) . . ?
O2 S1 N1 106.01(8) . . ?
O2 S1 C12 107.73(9) . . ?
N1 S1 C12 106.77(8) . . ?
O3 S2 O4 120.41(8) . . ?
O3 S2 N2 105.82(8) . . ?
O3 S2 C18 107.51(9) . . ?
O4 S2 N2 105.11(8) . . ?
O4 S2 C18 107.28(9) . . ?
N2 S2 C18 110.56(8) . . ?
C1 N1 S1 114.66(12) . . ?
C1 N1 C2 111.95(14) . . ?
C2 N1 S1 113.99(12) . . ?
C1 N2 S2 118.58(12) . . ?
C1 N2 C4 114.14(14) . . ?
C4 N2 S2 119.06(12) . . ?
N1 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
N2 C1 N1 109.90(14) . . ?
N2 C1 H1A 109.7 . . ?
N2 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
N1 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
N1 C2 C3 111.71(15) . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C2 C3 C4 114.22(15) . . ?
C5 C3 C2 119.76(17) . . ?
C5 C3 C4 125.82(17) . . ?
N2 C4 C3 111.05(15) . . ?
N2 C4 H4A 109.4 . . ?
N2 C4 H4B 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C3 C5 H5 116.2 . . ?
C3 C5 C6 127.52(18) . . ?
C6 C5 H5 116.2 . . ?
C7 C6 C5 119.23(19) . . ?
C7 C6 C11 118.16(18) . . ?
C11 C6 C5 122.50(17) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.7(2) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.49(19) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 Cl1 119.28(16) . . ?
C8 C9 C10 121.36(19) . . ?
C10 C9 Cl1 119.35(18) . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C11 118.9(2) . . ?
C11 C10 H10 120.6 . . ?
C6 C11 H11 119.3 . . ?
C10 C11 C6 121.39(19) . . ?
C10 C11 H11 119.3 . . ?
C13 C12 S1 120.32(14) . . ?
C13 C12 C17 120.19(17) . . ?
C17 C12 S1 119.44(14) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.52(18) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.04(18) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C16 118.93(17) . . ?
C14 C15 C24 120.51(18) . . ?
C16 C15 C24 120.55(19) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.79(18) . . ?
C17 C16 H16 119.6 . . ?
C12 C17 H17 120.3 . . ?
C16 C17 C12 119.48(17) . . ?
C16 C17 H17 120.3 . . ?
C19 C18 S2 120.03(15) . . ?
C23 C18 S2 119.27(15) . . ?
C23 C18 C19 120.69(19) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.2(2) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.2(2) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C25 121.5(2) . . ?
C22 C21 C20 118.4(2) . . ?
C22 C21 C25 120.2(2) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.3(2) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 H23 120.4 . . ?
C22 C23 C18 119.2(2) . . ?
C22 C23 H23 120.4 . . ?
C15 C24 H24A 109.5 . . ?
C15 C24 H24B 109.5 . . ?
C15 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_olex2_submission_original_sample_id MSU0049
_olex2_submission_special_instructions 'No special instructions were received'
