# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_103-428-6610dvd958
_database_code_depnum_ccdc_archive 'CCDC 1548177'
_audit_update_record             
;
2017-05-05 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;
_audit_creation_date             2017-05-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.24 svn.r3356 for OlexSys, GUI svn.r5267)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H17 N2 O6 S, C6 H16 N'
_chemical_formula_sum            'C24 H33 N3 O6 S'
_chemical_formula_weight         491.59
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.0398(14)
_cell_length_b                   8.7917(5)
_cell_length_c                   15.4377(11)
_cell_angle_alpha                90
_cell_angle_beta                 103.834(7)
_cell_angle_gamma                90
_cell_volume                     2509.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4799
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.0270
_cell_measurement_theta_min      4.7810
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.513
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10954
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.488
_diffrn_reflns_theta_min         4.784
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.3829
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.9710
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -70.00   29.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   57.0000 -120.0000 99

#__ type_ start__ end____ width___ exp.time_
  2 omega -119.00   -7.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  -77.0000  -60.0000 112

#__ type_ start__ end____ width___ exp.time_
  3 omega  -30.00    2.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   38.0000 -180.0000 32

#__ type_ start__ end____ width___ exp.time_
  4 omega   43.00   71.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000   60.0000 28

#__ type_ start__ end____ width___ exp.time_
  5 omega   42.00   90.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000    0.0000 48

#__ type_ start__ end____ width___ exp.time_
  6 omega   63.00  109.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000    0.0000 46

#__ type_ start__ end____ width___ exp.time_
  7 omega  146.00  175.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000  -30.0000 29

#__ type_ start__ end____ width___ exp.time_
  8 omega   42.00   68.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega   39.00   95.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000   90.0000 56

#__ type_ start__ end____ width___ exp.time_
 10 omega  110.00  137.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
 11 omega  143.00  176.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000   30.0000 33

#__ type_ start__ end____ width___ exp.time_
 12 omega  114.00  140.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 13 omega  151.00  176.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
 14 omega   40.00   91.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  150.0000 51

#__ type_ start__ end____ width___ exp.time_
 15 omega   87.00  139.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000  -30.0000 52

#__ type_ start__ end____ width___ exp.time_
 16 omega  107.00  139.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000  -30.0000 32

#__ type_ start__ end____ width___ exp.time_
 17 omega   48.00  100.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000 -150.0000 52

#__ type_ start__ end____ width___ exp.time_
 18 omega  -58.00  -31.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  -38.0000  -30.0000 27
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0693830000
_diffrn_orient_matrix_UB_12      -0.0562875000
_diffrn_orient_matrix_UB_13      -0.0251341000
_diffrn_orient_matrix_UB_21      0.0441693000
_diffrn_orient_matrix_UB_22      0.0376410000
_diffrn_orient_matrix_UB_23      0.0948975000
_diffrn_orient_matrix_UB_31      -0.0134064000
_diffrn_orient_matrix_UB_32      -0.1615568000
_diffrn_orient_matrix_UB_33      0.0305980000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4128
_reflns_number_total             4956
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.42
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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         1.037
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         4956
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0557
_refine_ls_restrained_S_all      1.024
_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)+(0.0692P)²+2.7727P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1480
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C23-C24' = C24-C23
 1.51 with sigma of 0.005
 C23-C24'
 1.51 with sigma of 0.003
3. Uiso/Uaniso restraints and constraints
Uanis(C24') = Uanis(C24)
4. Others
 Fixed Sof: H23C(0.75) H23D(0.75) H23A(0.25) H23B(0.25) C24(0.75) H24A(0.75)
 H24B(0.75) H24C(0.75) C24'(0.25) H24D(0.25) H24E(0.25) H24F(0.25)
5.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), N3(H3A)
5.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C21(H21A,H21B), C19(H19A,H19B), C23(H23C,H23D),
 C23(H23A,H23B)
5.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C9(H9), C18(H18), C14(H14), C15(H15), C11(H11), C10(H10), C17(H17)
5.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C22(H22A,H22B,H22C), C20(H20A,H20B,H20C), C24(H24A,H24B,
 H24C), C24'(H24D,H24E,H24F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.38858(3) 0.55356(6) 0.80930(3) 0.01585(15) Uani 1 1 d . . . . .
O3 O 0.39006(9) 0.67117(19) 0.74411(11) 0.0218(4) Uani 1 1 d . . . . .
O4 O 0.45894(9) 0.4940(2) 0.85307(11) 0.0237(4) Uani 1 1 d . . . . .
O2 O 0.33636(9) 0.43322(19) 0.77359(11) 0.0219(4) Uani 1 1 d . . . . .
O1 O 0.16532(10) 0.95274(19) 0.76617(13) 0.0276(4) Uani 1 1 d . . . . .
O6 O 0.11704(11) 0.2278(2) 0.39088(12) 0.0344(5) Uani 1 1 d . . . . .
N1 N 0.12051(10) 0.7037(2) 0.75116(14) 0.0218(4) Uani 1 1 d . . . . .
O5 O 0.15220(14) 0.0403(2) 0.48055(14) 0.0447(6) Uani 1 1 d . . . . .
N2 N 0.13839(12) 0.1747(3) 0.46602(14) 0.0261(5) Uani 1 1 d . . . . .
C8 C 0.35329(12) 0.6425(2) 0.89371(14) 0.0158(4) Uani 1 1 d . . . . .
C7 C 0.28334(12) 0.7051(2) 0.87426(14) 0.0164(4) Uani 1 1 d . . . . .
C1 C 0.17056(13) 0.8152(3) 0.76545(16) 0.0211(5) Uani 1 1 d . . . . .
C13 C 0.16412(12) 0.4722(3) 0.68635(15) 0.0182(5) Uani 1 1 d . . . . .
C12 C 0.25986(12) 0.7731(3) 0.94389(16) 0.0212(5) Uani 1 1 d . . . . .
H12 H 0.2138 0.8154 0.9326 0.025 Uiso 1 1 calc R . . . .
C2 C 0.23359(12) 0.7006(3) 0.78208(15) 0.0176(4) Uani 1 1 d . . . . .
H2 H 0.2600 0.7024 0.7348 0.021 Uiso 1 1 calc R . . . .
C9 C 0.39673(12) 0.6465(3) 0.98027(15) 0.0191(5) Uani 1 1 d . . . . .
H9 H 0.4425 0.6027 0.9927 0.023 Uiso 1 1 calc R . . . .
C18 C 0.17008(12) 0.3159(3) 0.69888(15) 0.0191(5) Uani 1 1 d . . . . .
H18 H 0.1794 0.2767 0.7565 0.023 Uiso 1 1 calc R . . . .
C3 C 0.17226(12) 0.5759(3) 0.76575(15) 0.0174(4) Uani 1 1 d . . . . .
H3 H 0.1718 0.5195 0.8203 0.021 Uiso 1 1 calc R . . . .
C16 C 0.14771(12) 0.2789(3) 0.54237(15) 0.0206(5) Uani 1 1 d . . . . .
C14 C 0.14863(13) 0.5303(3) 0.59905(16) 0.0226(5) Uani 1 1 d . . . . .
H14 H 0.1439 0.6347 0.5898 0.027 Uiso 1 1 calc R . . . .
C15 C 0.14031(13) 0.4331(3) 0.52681(16) 0.0235(5) Uani 1 1 d . . . . .
H15 H 0.1299 0.4711 0.4689 0.028 Uiso 1 1 calc R . . . .
C11 C 0.30365(13) 0.7794(3) 1.02968(16) 0.0232(5) Uani 1 1 d . . . . .
H11 H 0.2870 0.8265 1.0749 0.028 Uiso 1 1 calc R . . . .
C10 C 0.37176(13) 0.7160(3) 1.04808(15) 0.0219(5) Uani 1 1 d . . . . .
H10 H 0.4010 0.7196 1.1057 0.026 Uiso 1 1 calc R . . . .
C17 C 0.16237(12) 0.2173(3) 0.62732(15) 0.0207(5) Uani 1 1 d . . . . .
H17 H 0.1669 0.1127 0.6361 0.025 Uiso 1 1 calc R . . . .
C4 C 0.04200(13) 0.7029(3) 0.7307(2) 0.0297(6) Uani 1 1 d . . . . .
H4A H 0.0238 0.6415 0.6778 0.036 Uiso 1 1 calc R . . . .
H4B H 0.0244 0.8058 0.7175 0.036 Uiso 1 1 calc R . . . .
C5 C 0.01292(14) 0.6405(3) 0.8068(2) 0.0335(6) Uani 1 1 d . . . . .
H5A H 0.0336 0.5406 0.8230 0.040 Uiso 1 1 calc R . . . .
H5B H -0.0391 0.6286 0.7868 0.040 Uiso 1 1 calc R . . . .
C6 C 0.02993(17) 0.7426(4) 0.8890(2) 0.0454(8) Uani 1 1 d . . . . .
H6A H 0.0089 0.8412 0.8737 0.068 Uiso 1 1 calc GR . . . .
H6B H 0.0814 0.7525 0.9102 0.068 Uiso 1 1 calc GR . . . .
H6C H 0.0102 0.6984 0.9349 0.068 Uiso 1 1 calc GR . . . .
N3 N 0.38213(11) 0.1396(2) 0.81988(15) 0.0245(5) Uani 1 1 d . . . . .
H3A H 0.3690 0.2463 0.8065 0.029 Uiso 1 1 calc R . . . .
C21 C 0.46249(13) 0.1286(3) 0.83107(18) 0.0263(5) Uani 1 1 d . . . . .
H21A H 0.4859 0.2002 0.8767 0.032 Uiso 1 1 calc R . . . .
H21B H 0.4740 0.1586 0.7756 0.032 Uiso 1 1 calc R . . . .
C19 C 0.33986(15) 0.0486(3) 0.7441(2) 0.0387(7) Uani 1 1 d . . . . .
H19A H 0.2893 0.0492 0.7459 0.046 Uiso 1 1 calc R . . . .
H19B H 0.3566 -0.0559 0.7502 0.046 Uiso 1 1 calc R . . . .
C22 C 0.49342(14) -0.0280(3) 0.85646(18) 0.0275(5) Uani 1 1 d . . . . .
H22A H 0.4712 -0.0997 0.8113 0.041 Uiso 1 1 calc GR . . . .
H22B H 0.4840 -0.0573 0.9125 0.041 Uiso 1 1 calc GR . . . .
H22C H 0.5447 -0.0264 0.8617 0.041 Uiso 1 1 calc GR . . . .
C20 C 0.3471(2) 0.1099(4) 0.6568(2) 0.0583(11) Uani 1 1 d . . . . .
H20A H 0.3142 0.0575 0.6093 0.087 Uiso 1 1 calc GR . . . .
H20B H 0.3957 0.0953 0.6511 0.087 Uiso 1 1 calc GR . . . .
H20C H 0.3359 0.2166 0.6535 0.087 Uiso 1 1 calc GR . . . .
C23 C 0.3639(2) 0.1039(4) 0.9071(3) 0.0541(10) Uani 1 1 d D . . . .
H23C H 0.3603 -0.0056 0.9120 0.065 Uiso 0.75 1 calc R . P A 2
H23D H 0.4038 0.1374 0.9550 0.065 Uiso 0.75 1 calc R . P A 2
H23A H 0.3212 0.0400 0.8928 0.065 Uiso 0.25 1 calc R . P B 1
H23B H 0.4030 0.0405 0.9401 0.065 Uiso 0.25 1 calc R . P B 1
C24 C 0.29598(19) 0.1734(5) 0.9208(3) 0.0340(8) Uani 0.75 1 d D . P C 2
H24A H 0.2965 0.2809 0.9101 0.051 Uiso 0.75 1 calc GR . P C 2
H24B H 0.2925 0.1555 0.9810 0.051 Uiso 0.75 1 calc GR . P C 2
H24C H 0.2551 0.1284 0.8802 0.051 Uiso 0.75 1 calc GR . P C 2
C24' C 0.3503(6) 0.2210(10) 0.9715(6) 0.0340(8) Uani 0.25 1 d D . P C 1
H24D H 0.3954 0.2519 1.0100 0.051 Uiso 0.25 1 calc GR . P C 1
H24E H 0.3198 0.1786 1.0067 0.051 Uiso 0.25 1 calc GR . P C 1
H24F H 0.3269 0.3077 0.9392 0.051 Uiso 0.25 1 calc GR . P C 1


_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 O3 1.4478(17) . ?
S1 O4 1.4467(17) . ?
S1 O2 1.4662(17) . ?
S1 C8 1.783(2) . ?
O1 C1 1.213(3) . ?
O6 N2 1.226(3) . ?
N1 C1 1.348(3) . ?
N1 C3 1.476(3) . ?
N1 C4 1.452(3) . ?
O5 N2 1.220(3) . ?
N2 C16 1.470(3) . ?
C8 C7 1.406(3) . ?
C8 C9 1.394(3) . ?
C7 C12 1.394(3) . ?
C7 C2 1.510(3) . ?
C1 C2 1.541(3) . ?
C13 C18 1.389(3) . ?
C13 C3 1.506(3) . ?
C13 C14 1.405(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.387(3) . ?
C2 H2 0.9800 . ?
C2 C3 1.578(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.390(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.384(3) . ?
C3 H3 0.9800 . ?
C16 C15 1.378(4) . ?
C16 C17 1.384(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(4) . ?
C15 H15 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.377(4) . ?
C10 H10 0.9300 . ?
C17 H17 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.517(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.525(4) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
N3 H3A 0.9800 . ?
N3 C21 1.501(3) . ?
N3 C19 1.485(4) . ?
N3 C23 1.501(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.512(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.489(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C23 H23C 0.9700 . ?
C23 H23D 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.491(4) . ?
C23 C24' 1.497(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24' H24D 0.9600 . ?
C24' H24E 0.9600 . ?
C24' H24F 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
O3 S1 O2 112.22(10) . . ?
O3 S1 C8 105.55(10) . . ?
O4 S1 O3 114.42(10) . . ?
O4 S1 O2 112.54(10) . . ?
O4 S1 C8 106.63(10) . . ?
O2 S1 C8 104.55(10) . . ?
C1 N1 C3 96.24(18) . . ?
C1 N1 C4 133.6(2) . . ?
C4 N1 C3 130.1(2) . . ?
O6 N2 C16 118.1(2) . . ?
O5 N2 O6 123.4(2) . . ?
O5 N2 C16 118.5(2) . . ?
C7 C8 S1 121.26(17) . . ?
C9 C8 S1 118.09(17) . . ?
C9 C8 C7 120.6(2) . . ?
C8 C7 C2 122.7(2) . . ?
C12 C7 C8 117.7(2) . . ?
C12 C7 C2 119.6(2) . . ?
O1 C1 N1 132.0(2) . . ?
O1 C1 C2 135.4(2) . . ?
N1 C1 C2 92.50(18) . . ?
C18 C13 C3 119.8(2) . . ?
C18 C13 C14 119.0(2) . . ?
C14 C13 C3 121.2(2) . . ?
C7 C12 H12 119.2 . . ?
C11 C12 C7 121.5(2) . . ?
C11 C12 H12 119.2 . . ?
C7 C2 C1 115.36(19) . . ?
C7 C2 H2 112.5 . . ?
C7 C2 C3 116.25(18) . . ?
C1 C2 H2 112.5 . . ?
C1 C2 C3 84.87(16) . . ?
C3 C2 H2 112.5 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.1(2) . . ?
C10 C9 H9 119.9 . . ?
C13 C18 H18 119.4 . . ?
C17 C18 C13 121.3(2) . . ?
C17 C18 H18 119.4 . . ?
N1 C3 C13 113.69(19) . . ?
N1 C3 C2 86.38(16) . . ?
N1 C3 H3 111.9 . . ?
C13 C3 C2 118.63(19) . . ?
C13 C3 H3 111.9 . . ?
C2 C3 H3 111.9 . . ?
C15 C16 N2 119.1(2) . . ?
C15 C16 C17 122.6(2) . . ?
C17 C16 N2 118.3(2) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(2) . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 118.7(2) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.1(2) . . ?
C10 C11 H11 119.9 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(2) . . ?
C11 C10 H10 120.1 . . ?
C18 C17 C16 118.0(2) . . ?
C18 C17 H17 121.0 . . ?
C16 C17 H17 121.0 . . ?
N1 C4 H4A 109.1 . . ?
N1 C4 H4B 109.1 . . ?
N1 C4 C5 112.3(2) . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C4 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
C4 C5 C6 112.8(2) . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C21 N3 H3A 106.7 . . ?
C19 N3 H3A 106.7 . . ?
C19 N3 C21 113.7(2) . . ?
C19 N3 C23 113.3(3) . . ?
C23 N3 H3A 106.7 . . ?
C23 N3 C21 109.3(2) . . ?
N3 C21 H21A 108.7 . . ?
N3 C21 H21B 108.7 . . ?
N3 C21 C22 114.3(2) . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
N3 C19 H19A 109.3 . . ?
N3 C19 H19B 109.3 . . ?
N3 C19 C20 111.6(3) . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C23 H23C 108.3 . . ?
N3 C23 H23D 108.3 . . ?
N3 C23 H23A 106.2 . . ?
N3 C23 H23B 106.2 . . ?
H23C C23 H23D 107.4 . . ?
H23A C23 H23B 106.4 . . ?
C24 C23 N3 115.9(3) . . ?
C24 C23 H23C 108.3 . . ?
C24 C23 H23D 108.3 . . ?
C24' C23 N3 124.5(5) . . ?
C24' C23 H23A 106.2 . . ?
C24' C23 H23B 106.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24' H24D 109.5 . . ?
C23 C24' H24E 109.5 . . ?
C23 C24' H24F 109.5 . . ?
H24D C24' H24E 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
