# 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).
# 
# 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_ajgi-19-2-3
_database_code_depnum_ccdc_archive 'CCDC 1443619'
_audit_update_record             
;
2015-12-21 deposited with the CCDC.
2017-06-07 downloaded from the CCDC.
;
_audit_creation_date             2014-08-26
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C29 H40 Br N O5 S'
_chemical_formula_sum            'C29 H40 Br N O5 S'
_chemical_formula_weight         594.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C29 H40 Br1 N1 O5 S1'
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'
Br Br -0.6763 1.2805 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.0045(3)
_cell_length_b                   12.0323(2)
_cell_length_c                   17.8455(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.017(2)
_cell_angle_gamma                90
_cell_volume                     2961.25(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12668
_cell_measurement_temperature    180.10(14)
_cell_measurement_theta_max      72.5620
_cell_measurement_theta_min      3.1290
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.850
_exptl_absorpt_correction_T_max  0.538
_exptl_absorpt_correction_T_min  0.297
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.7111
_exptl_crystal_size_mid          0.5249
_exptl_crystal_size_min          0.2855
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20048
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.582
_diffrn_reflns_theta_min         3.714
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.10(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4679
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -117.00  -11.00   0.5000    0.5000
omega____ theta____ kappa____ phi______ frames
    -      -37.5615  -37.0000   90.0000 212

#__ type_ start__ end____ width___ exp.time_
  2 omega -117.00  -28.00   0.5000    0.5000
omega____ theta____ kappa____ phi______ frames
    -      -37.5615  -37.0000  -60.0000 178

#__ type_ start__ end____ width___ exp.time_
  3 omega  -71.00  -23.00   0.5000    0.5000
omega____ theta____ kappa____ phi______ frames
    -      -37.5615   77.0000  -60.0000 96

#__ type_ start__ end____ width___ exp.time_
  4 omega  -67.00   34.00   0.5000    0.5000
omega____ theta____ kappa____ phi______ frames
    -      -37.5615   57.0000   90.0000 202

#__ type_ start__ end____ width___ exp.time_
  5 omega  -22.00   42.00   0.5000    0.5000
omega____ theta____ kappa____ phi______ frames
    -      -37.5615   37.0000 -120.0000 128

#__ type_ start__ end____ width___ exp.time_
  6 omega   17.00   58.00   0.5000    0.5000
omega____ theta____ kappa____ phi______ frames
    -       37.5615   57.0000  -30.0000 82

#__ type_ start__ end____ width___ exp.time_
  7 omega   73.00  100.00   0.5000    0.8000
omega____ theta____ kappa____ phi______ frames
    -      108.1716   30.0000  -60.0000 54

#__ type_ start__ end____ width___ exp.time_
  8 omega   80.00  107.00   0.5000    0.8000
omega____ theta____ kappa____ phi______ frames
    -      108.1716  -77.0000   60.0000 54

#__ type_ start__ end____ width___ exp.time_
  9 omega   39.00   96.00   0.5000    0.8000
omega____ theta____ kappa____ phi______ frames
    -      108.1716 -112.0000   30.0000 114

#__ type_ start__ end____ width___ exp.time_
 10 omega   40.00   66.00   0.5000    0.8000
omega____ theta____ kappa____ phi______ frames
    -      108.1716  -77.0000   60.0000 52

#__ type_ start__ end____ width___ exp.time_
 11 omega   44.00  109.00   0.5000    0.8000
omega____ theta____ kappa____ phi______ frames
    -      108.1716  -94.0000   60.0000 130

#__ type_ start__ end____ width___ exp.time_
 12 omega   75.00  105.00   0.5000    0.8000
omega____ theta____ kappa____ phi______ frames
    -      108.1716   61.0000 -120.0000 60

#__ type_ start__ end____ width___ exp.time_
 13 omega  132.00  177.00   0.5000    0.8000
omega____ theta____ kappa____ phi______ frames
    -      108.1716   61.0000 -120.0000 90

#__ type_ start__ end____ width___ exp.time_
 14 omega   29.00   61.00   0.5000    0.8000
omega____ theta____ kappa____ phi______ frames
    -      108.1716  -30.0000  -60.0000 64

#__ type_ start__ end____ width___ exp.time_
 15 omega   50.00   91.00   0.5000    0.8000
omega____ theta____ kappa____ phi______ frames
    -      108.1716  -30.0000 -120.0000 82

#__ type_ start__ end____ width___ exp.time_
 16 omega   37.00   96.00   0.5000    0.8000
omega____ theta____ kappa____ phi______ frames
    -      108.1716 -112.0000 -150.0000 118

#__ type_ start__ end____ width___ exp.time_
 17 omega   43.00   87.00   0.5000    0.8000
omega____ theta____ kappa____ phi______ frames
    -      108.1716  -30.0000 -180.0000 88

#__ type_ start__ end____ width___ exp.time_
 18 omega   70.00  171.00   0.5000    0.8000
omega____ theta____ kappa____ phi______ frames
    -      108.1716   30.0000  -30.0000 202

#__ type_ start__ end____ width___ exp.time_
 19 omega  112.00  174.00   0.5000    0.8000
omega____ theta____ kappa____ phi______ frames
    -      108.1716   77.0000   60.0000 124

#__ type_ start__ end____ width___ exp.time_
 20 omega   75.00  101.00   0.5000    0.8000
omega____ theta____ kappa____ phi______ frames
    -      108.1716   61.0000  -90.0000 52

#__ type_ start__ end____ width___ exp.time_
 21 omega  129.00  161.00   0.5000    0.8000
omega____ theta____ kappa____ phi______ frames
    -      108.1716   30.0000  -60.0000 64

#__ type_ start__ end____ width___ exp.time_
 22 omega   29.00   87.00   0.5000    0.8000
omega____ theta____ kappa____ phi______ frames
    -      108.1716  -30.0000  -30.0000 116

#__ type_ start__ end____ width___ exp.time_
 23 omega   50.00   99.00   0.5000    0.8000
omega____ theta____ kappa____ phi______ frames
    -      108.1716  -45.0000   60.0000 98

#__ type_ start__ end____ width___ exp.time_
 24 omega   98.00  177.00   0.5000    0.8000
omega____ theta____ kappa____ phi______ frames
    -      108.1716   45.0000 -150.0000 158
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0290934000
_diffrn_orient_matrix_UB_12      0.0059392000
_diffrn_orient_matrix_UB_13      -0.0791616000
_diffrn_orient_matrix_UB_21      -0.0700013000
_diffrn_orient_matrix_UB_22      -0.0961489000
_diffrn_orient_matrix_UB_23      -0.0272319000
_diffrn_orient_matrix_UB_31      -0.0821264000
_diffrn_orient_matrix_UB_32      0.0844370000
_diffrn_orient_matrix_UB_33      -0.0258385000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5560
_reflns_number_total             5813
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5813
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0466P)²+0.9863P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0806
_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:
 C2(H2A,H2B), C27(H27A,H27B), C16(H16A,H16B), C26(H26A,H26B), C11(H11A,H11B),
 C35(H35A,H35B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C18(H18), C5(H5), C7(H7), C8(H8), C20(H20), C10(H10),
 C13(H13), C21(H21)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C19(H19A,H19B,H19C), C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,
 H1BC), C1C(H1CA,H1CB,H1CC), C1D(H1DA,H1DB,H1DC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Br1 Br 0.73371(2) 0.69143(2) 0.46205(2) 0.04148(8) Uani 1 1 d . . . . .
S S 0.95375(3) 0.26510(3) 0.62303(2) 0.02839(9) Uani 1 1 d . . . . .
C C 0.56579(10) 0.27282(12) 0.45954(8) 0.0226(3) Uani 1 1 d . . . . .
C2 C 0.63468(10) 0.17733(12) 0.45005(8) 0.0235(3) Uani 1 1 d . . . . .
H2A H 0.6205 0.1125 0.4805 0.028 Uiso 1 1 calc R . . . .
H2B H 0.6259 0.1547 0.3960 0.028 Uiso 1 1 calc R . . . .
C15 C 0.80465(10) 0.10741(12) 0.38190(8) 0.0246(3) Uani 1 1 d . . . . .
C27 C 0.57021(11) 0.30146(11) 0.54351(8) 0.0246(3) Uani 1 1 d . . . . .
H27A H 0.6375 0.3209 0.5668 0.029 Uiso 1 1 calc R . . . .
H27B H 0.5284 0.3665 0.5482 0.029 Uiso 1 1 calc R . . . .
C3 C 0.78577(12) 0.53671(14) 0.58170(9) 0.0334(3) Uani 1 1 d . . . . .
H3 H 0.7446 0.5798 0.6073 0.040 Uiso 1 1 calc R . . . .
C4 C 0.79911(11) 0.56519(13) 0.50910(9) 0.0286(3) Uani 1 1 d . . . . .
C16 C 0.71994(11) -0.03135(12) 0.67939(9) 0.0292(3) Uani 1 1 d . . . . .
H16A H 0.6881 -0.0534 0.6276 0.035 Uiso 1 1 calc R . . . .
H16B H 0.7264 -0.0984 0.7120 0.035 Uiso 1 1 calc R . . . .
C6 C 0.88264(10) 0.12753(12) 0.51588(8) 0.0247(3) Uani 1 1 d . . . . .
H6 H 0.9375 0.0911 0.5025 0.030 Uiso 1 1 calc R . . . .
C18 C 0.76538(12) 0.17457(13) 0.32034(9) 0.0302(3) Uani 1 1 d . . . . .
H18 H 0.7394 0.2453 0.3293 0.036 Uiso 1 1 calc R . . . .
C26 C 0.56077(10) 0.02828(12) 0.68475(9) 0.0266(3) Uani 1 1 d . . . . .
H26A H 0.5406 -0.0356 0.7133 0.032 Uiso 1 1 calc R . . . .
H26B H 0.5483 0.0092 0.6300 0.032 Uiso 1 1 calc R . . . .
C11 C 0.80394(10) 0.12657(12) 0.63172(8) 0.0237(3) Uani 1 1 d . . . . .
H11A H 0.7446 0.1200 0.5927 0.028 Uiso 1 1 calc R . . . .
H11B H 0.7931 0.1867 0.6672 0.028 Uiso 1 1 calc R . . . .
C5 C 0.85812(11) 0.50379(13) 0.47021(9) 0.0298(3) Uani 1 1 d . . . . .
H5 H 0.8658 0.5245 0.4202 0.036 Uiso 1 1 calc R . . . .
C12 C 0.80699(10) 0.14738(12) 0.46071(8) 0.0233(3) Uani 1 1 d . . . . .
C7 C 0.90584(11) 0.41172(13) 0.50505(9) 0.0291(3) Uani 1 1 d . . . . .
H7 H 0.9467 0.3686 0.4792 0.035 Uiso 1 1 calc R . . . .
C8 C 0.83337(12) 0.44439(14) 0.61643(9) 0.0328(3) Uani 1 1 d . . . . .
H8 H 0.8249 0.4233 0.6662 0.039 Uiso 1 1 calc R . . . .
C20 C 0.76398(13) 0.13872(15) 0.24631(9) 0.0360(4) Uani 1 1 d . . . . .
H20 H 0.7360 0.1842 0.2047 0.043 Uiso 1 1 calc R . . . .
C31 C 0.50163(10) 0.13044(12) 0.69814(8) 0.0259(3) Uani 1 1 d . . . . .
C9 C 0.46311(11) 0.23615(14) 0.42417(9) 0.0321(3) Uani 1 1 d . . . . .
H9A H 0.4602 0.2217 0.3698 0.048 Uiso 1 1 calc GR . . . .
H9B H 0.4170 0.2950 0.4308 0.048 Uiso 1 1 calc GR . . . .
H9C H 0.4464 0.1682 0.4493 0.048 Uiso 1 1 calc GR . . . .
C10 C 0.80361(13) 0.03627(16) 0.23305(9) 0.0383(4) Uani 1 1 d . . . . .
H10 H 0.8037 0.0122 0.1824 0.046 Uiso 1 1 calc R . . . .
C13 C 0.84255(10) 0.00373(13) 0.36799(9) 0.0287(3) Uani 1 1 d . . . . .
H13 H 0.8681 -0.0434 0.4094 0.034 Uiso 1 1 calc R . . . .
C14 C 0.89342(11) 0.38294(12) 0.57822(8) 0.0266(3) Uani 1 1 d . . . . .
C17 C 0.82029(10) 0.01609(12) 0.67634(9) 0.0270(3) Uani 1 1 d . . . . .
C19 C 0.50938(13) 0.15458(15) 0.78329(9) 0.0356(3) Uani 1 1 d . . . . .
H19A H 0.4827 0.0919 0.8080 0.053 Uiso 1 1 calc GR . . . .
H19B H 0.4728 0.2221 0.7902 0.053 Uiso 1 1 calc GR . . . .
H19C H 0.5776 0.1652 0.8062 0.053 Uiso 1 1 calc GR . . . .
C21 C 0.84295(11) -0.03088(15) 0.29355(10) 0.0349(3) Uani 1 1 d . . . . .
H21 H 0.8703 -0.1007 0.2843 0.042 Uiso 1 1 calc R . . . .
C1A C 0.39592(11) 0.10531(14) 0.66344(10) 0.0339(3) Uani 1 1 d . . . . .
H1AA H 0.3900 0.0973 0.6082 0.051 Uiso 1 1 calc GR . . . .
H1AB H 0.3545 0.1664 0.6749 0.051 Uiso 1 1 calc GR . . . .
H1AC H 0.3757 0.0361 0.6851 0.051 Uiso 1 1 calc GR . . . .
C35 C 0.53810(11) 0.23193(12) 0.66026(8) 0.0261(3) Uani 1 1 d . . . . .
H35A H 0.4955 0.2964 0.6648 0.031 Uiso 1 1 calc R . . . .
H35B H 0.6045 0.2508 0.6860 0.031 Uiso 1 1 calc R . . . .
C1B C 0.59339(12) 0.37628(13) 0.41832(9) 0.0316(3) Uani 1 1 d . . . . .
H1BA H 0.6595 0.3990 0.4405 0.047 Uiso 1 1 calc GR . . . .
H1BB H 0.5482 0.4367 0.4239 0.047 Uiso 1 1 calc GR . . . .
H1BC H 0.5902 0.3594 0.3642 0.047 Uiso 1 1 calc GR . . . .
C1C C 0.87713(13) 0.03615(16) 0.75632(10) 0.0405(4) Uani 1 1 d . . . . .
H1CA H 0.8425 0.0903 0.7827 0.061 Uiso 1 1 calc GR . . . .
H1CB H 0.9417 0.0650 0.7529 0.061 Uiso 1 1 calc GR . . . .
H1CC H 0.8836 -0.0340 0.7847 0.061 Uiso 1 1 calc GR . . . .
C1D C 0.87277(13) -0.07007(14) 0.63491(12) 0.0412(4) Uani 1 1 d . . . . .
H1DA H 0.8737 -0.1418 0.6611 0.062 Uiso 1 1 calc GR . . . .
H1DB H 0.9395 -0.0455 0.6348 0.062 Uiso 1 1 calc GR . . . .
H1DC H 0.8387 -0.0780 0.5824 0.062 Uiso 1 1 calc GR . . . .
O1E O 0.53839(8) 0.20899(8) 0.58217(6) 0.0276(2) Uani 1 1 d . . . . .
O1F O 0.73309(7) 0.21438(8) 0.47552(6) 0.0236(2) Uani 1 1 d . . . . .
O1G O 0.66179(7) 0.04878(9) 0.70892(6) 0.0275(2) Uani 1 1 d . . . . .
N1H N 0.88608(9) 0.15776(10) 0.59387(7) 0.0246(2) Uani 1 1 d . . . . .
O1 O 0.95640(10) 0.27562(10) 0.70323(6) 0.0400(3) Uani 1 1 d . . . . .
O2 O 1.04187(8) 0.25268(10) 0.59371(8) 0.0393(3) Uani 1 1 d . . . . .


_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
Br1 C4 1.8931(15) . ?
S C14 1.7688(15) . ?
S N1H 1.6326(12) . ?
S O1 1.4308(12) . ?
S O2 1.4296(12) . ?
C C2 1.5285(19) . ?
C C27 1.528(2) . ?
C C9 1.5314(19) . ?
C C1B 1.529(2) . ?
C2 O1F 1.4446(16) . ?
C15 C18 1.397(2) . ?
C15 C12 1.4814(19) . ?
C15 C13 1.395(2) . ?
C27 O1E 1.4211(17) . ?
C3 C4 1.384(2) . ?
C3 C8 1.385(2) . ?
C4 C5 1.382(2) . ?
C16 C17 1.527(2) . ?
C16 O1G 1.4212(18) . ?
C6 C12 1.336(2) . ?
C6 N1H 1.4313(18) . ?
C18 C20 1.387(2) . ?
C26 C31 1.524(2) . ?
C26 O1G 1.4270(17) . ?
C11 C17 1.5460(19) . ?
C11 N1H 1.4801(18) . ?
C5 C7 1.384(2) . ?
C12 O1F 1.3734(17) . ?
C7 C14 1.391(2) . ?
C8 C14 1.385(2) . ?
C20 C10 1.389(3) . ?
C31 C19 1.532(2) . ?
C31 C1A 1.532(2) . ?
C31 C35 1.5262(19) . ?
C10 C21 1.384(3) . ?
C13 C21 1.393(2) . ?
C17 C1C 1.528(2) . ?
C17 C1D 1.533(2) . ?
C35 O1E 1.4213(17) . ?

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
N1H S C14 106.55(6) . . ?
O1 S C14 107.97(7) . . ?
O1 S N1H 107.54(7) . . ?
O2 S C14 107.05(7) . . ?
O2 S N1H 106.91(7) . . ?
O2 S O1 120.10(8) . . ?
C2 C C9 107.65(12) . . ?
C2 C C1B 109.96(12) . . ?
C27 C C2 111.07(11) . . ?
C27 C C9 110.12(12) . . ?
C27 C C1B 108.51(12) . . ?
C1B C C9 109.51(12) . . ?
O1F C2 C 108.61(11) . . ?
C18 C15 C12 119.96(13) . . ?
C13 C15 C18 119.16(14) . . ?
C13 C15 C12 120.87(13) . . ?
O1E C27 C 109.69(11) . . ?
C4 C3 C8 118.98(15) . . ?
C3 C4 Br1 118.70(12) . . ?
C5 C4 Br1 119.45(12) . . ?
C5 C4 C3 121.85(14) . . ?
O1G C16 C17 110.48(12) . . ?
C12 C6 N1H 124.01(13) . . ?
C20 C18 C15 120.51(15) . . ?
O1G C26 C31 110.51(12) . . ?
N1H C11 C17 113.32(11) . . ?
C4 C5 C7 119.11(14) . . ?
C6 C12 C15 121.68(13) . . ?
C6 C12 O1F 119.37(13) . . ?
O1F C12 C15 118.71(12) . . ?
C5 C7 C14 119.44(14) . . ?
C14 C8 C3 119.61(15) . . ?
C18 C20 C10 119.90(16) . . ?
C26 C31 C19 111.21(13) . . ?
C26 C31 C1A 106.90(12) . . ?
C26 C31 C35 110.06(12) . . ?
C1A C31 C19 109.57(13) . . ?
C35 C31 C19 108.43(12) . . ?
C35 C31 C1A 110.68(12) . . ?
C21 C10 C20 120.12(15) . . ?
C21 C13 C15 120.12(15) . . ?
C7 C14 S 119.75(12) . . ?
C8 C14 S 119.24(12) . . ?
C8 C14 C7 121.01(14) . . ?
C16 C17 C11 106.56(11) . . ?
C16 C17 C1C 111.05(13) . . ?
C16 C17 C1D 106.61(13) . . ?
C1C C17 C11 110.60(13) . . ?
C1C C17 C1D 109.98(14) . . ?
C1D C17 C11 111.93(13) . . ?
C10 C21 C13 120.16(15) . . ?
O1E C35 C31 109.70(11) . . ?
C27 O1E C35 112.25(11) . . ?
C12 O1F C2 117.90(11) . . ?
C16 O1G C26 111.87(11) . . ?
C6 N1H S 115.50(10) . . ?
C6 N1H C11 118.81(11) . . ?
C11 N1H S 120.62(10) . . ?

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
Br1 C4 C5 C7 179.88(11) . . . . ?
C C2 O1F C12 -169.88(11) . . . . ?
C C27 O1E C35 -178.20(11) . . . . ?
C2 C C27 O1E -63.02(15) . . . . ?
C15 C18 C20 C10 -1.3(2) . . . . ?
C15 C12 O1F C2 51.16(17) . . . . ?
C15 C13 C21 C10 -1.6(2) . . . . ?
C27 C C2 O1F -65.51(14) . . . . ?
C3 C4 C5 C7 -0.5(2) . . . . ?
C3 C8 C14 S -179.92(12) . . . . ?
C3 C8 C14 C7 -0.8(2) . . . . ?
C4 C3 C8 C14 0.3(2) . . . . ?
C4 C5 C7 C14 0.0(2) . . . . ?
C6 C12 O1F C2 -134.30(14) . . . . ?
C18 C15 C12 C6 -141.08(15) . . . . ?
C18 C15 C12 O1F 33.34(19) . . . . ?
C18 C15 C13 C21 1.4(2) . . . . ?
C18 C20 C10 C21 1.1(3) . . . . ?
C26 C31 C35 O1E 53.95(16) . . . . ?
C5 C7 C14 S 179.75(11) . . . . ?
C5 C7 C14 C8 0.6(2) . . . . ?
C12 C15 C18 C20 179.11(14) . . . . ?
C12 C15 C13 C21 -177.67(14) . . . . ?
C12 C6 N1H S -105.06(15) . . . . ?
C12 C6 N1H C11 49.9(2) . . . . ?
C8 C3 C4 Br1 179.96(12) . . . . ?
C8 C3 C4 C5 0.4(2) . . . . ?
C20 C10 C21 C13 0.3(3) . . . . ?
C31 C26 O1G C16 -164.31(12) . . . . ?
C31 C35 O1E C27 178.99(12) . . . . ?
C9 C C2 O1F 173.86(12) . . . . ?
C9 C C27 O1E 56.14(15) . . . . ?
C13 C15 C18 C20 0.0(2) . . . . ?
C13 C15 C12 C6 38.0(2) . . . . ?
C13 C15 C12 O1F -147.60(13) . . . . ?
C14 S N1H C6 70.33(12) . . . . ?
C14 S N1H C11 -84.18(12) . . . . ?
C17 C16 O1G C26 155.96(12) . . . . ?
C17 C11 N1H S -111.43(12) . . . . ?
C17 C11 N1H C6 94.89(15) . . . . ?
C19 C31 C35 O1E 175.80(12) . . . . ?
C1A C31 C35 O1E -63.99(16) . . . . ?
C1B C C2 O1F 54.61(15) . . . . ?
C1B C C27 O1E 175.99(12) . . . . ?
O1G C16 C17 C11 -53.42(16) . . . . ?
O1G C16 C17 C1C 67.09(16) . . . . ?
O1G C16 C17 C1D -173.11(13) . . . . ?
O1G C26 C31 C19 -66.02(16) . . . . ?
O1G C26 C31 C1A 174.41(12) . . . . ?
O1G C26 C31 C35 54.16(16) . . . . ?
N1H S C14 C7 -84.27(13) . . . . ?
N1H S C14 C8 94.91(13) . . . . ?
N1H C6 C12 C15 -175.74(13) . . . . ?
N1H C6 C12 O1F 9.9(2) . . . . ?
N1H C11 C17 C16 -154.07(12) . . . . ?
N1H C11 C17 C1C 85.12(15) . . . . ?
N1H C11 C17 C1D -37.89(17) . . . . ?
O1 S C14 C7 160.45(12) . . . . ?
O1 S C14 C8 -20.37(14) . . . . ?
O1 S N1H C6 -174.10(10) . . . . ?
O1 S N1H C11 31.38(13) . . . . ?
O2 S C14 C7 29.84(14) . . . . ?
O2 S C14 C8 -150.98(12) . . . . ?
O2 S N1H C6 -43.88(12) . . . . ?
O2 S N1H C11 161.61(10) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 -1 1 0.1427 -0.9998 -1.0000 0.9998 -0.1142 0.1389 -0.0282
1 1 -1 0.1427 0.9998 1.0000 -0.9998 0.1142 -0.1389 0.0282
-1 1 1 0.3110 -1.0002 1.0000 1.0001 -0.1023 -0.0534 0.1407
-1 1 -1 0.3053 -1.0003 1.0000 -0.9998 0.0560 0.0011 0.1924
-1 -1 -2 0.2114 -1.0000 -1.0000 -2.0001 0.1233 0.2206 0.0494
1 -1 0 0.3017 1.0002 -1.0000 -0.0001 0.0232 0.0261 -0.1666
1 1 2 0.1937 1.0000 1.0000 2.0001 -0.1233 -0.2206 -0.0494
2 -1 5 0.2086 2.0006 -1.0000 4.9997 -0.3435 -0.1800 -0.3779
1 0 0 0.1604 1.0001 0.0000 -0.0000 0.0291 -0.0700 -0.0821

_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_agi-7z-1
_database_code_depnum_ccdc_archive 'CCDC 1443618'
_audit_update_record             
;
2015-12-21 deposited with the CCDC.
2017-06-07 downloaded from the CCDC.
;
_audit_creation_date             2014-01-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H42 N2 O7 S'
_chemical_formula_sum            'C32 H42 N2 O7 S'
_chemical_formula_weight         598.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H42 N2 O7 S1'
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      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                   8.58394(13)
_cell_length_b                   10.36548(13)
_cell_length_c                   19.8233(3)
_cell_angle_alpha                96.6637(11)
_cell_angle_beta                 102.3792(13)
_cell_angle_gamma                102.1801(12)
_cell_volume                     1659.83(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5482
_cell_measurement_temperature    210.00(14)
_cell_measurement_theta_max      72.5770
_cell_measurement_theta_min      4.4070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.247
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   analytical
_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)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.3551
_exptl_crystal_size_mid          0.2181
_exptl_crystal_size_min          0.0347
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11170
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.412
_diffrn_reflns_theta_min         4.427
_diffrn_ambient_temperature      210.00(14)
_diffrn_detector_area_resol_mean 10.4679
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1377539000
_diffrn_orient_matrix_UB_12      0.1139263000
_diffrn_orient_matrix_UB_13      -0.0089385000
_diffrn_orient_matrix_UB_21      0.0661729000
_diffrn_orient_matrix_UB_22      0.0355329000
_diffrn_orient_matrix_UB_23      0.0801794000
_diffrn_orient_matrix_UB_31      0.1119243000
_diffrn_orient_matrix_UB_32      -0.0977520000
_diffrn_orient_matrix_UB_33      -0.0027905000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5656
_reflns_number_total             6391
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         6391
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.018
_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)+(0.0620P)²+0.1700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1054
_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:
 C5(H5A,H5B), C7(H7A,H7B), C9(H9A,H9B), C11(H11A,H11B), C13(H13A,H13B),
 C15(H15A,H15B), C30(H30A,H30B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C20(H20), C21(H21), C22(H22), C23(H23), C32(H32), C33(H33), C34(H34),
 C35(H35), C36(H36)
2.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), C41(H41A,H41B,H41C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
S27 S 0.12661(3) 0.09052(3) 0.60194(2) 0.03526(10) Uani 1 1 d . . . . .
O1 O 0.48582(11) 0.44739(9) 0.75791(5) 0.0402(2) Uani 1 1 d . . . . .
O8 O 0.44867(13) 0.07586(10) 0.85520(5) 0.0470(2) Uani 1 1 d . . . . .
O12 O 0.70716(15) 0.38952(11) 0.90560(6) 0.0533(3) Uani 1 1 d . . . . .
O18 O 0.02694(15) 0.31695(12) 0.76237(7) 0.0566(3) Uani 1 1 d . . . . .
O26 O 0.30876(14) 0.50062(13) 0.61153(7) 0.0597(3) Uani 1 1 d . . . . .
O28 O 0.04522(13) 0.19670(11) 0.59427(5) 0.0487(2) Uani 1 1 d . . . . .
O29 O 0.02940(11) -0.04448(10) 0.58322(5) 0.0433(2) Uani 1 1 d . . . . .
N4 N 0.22712(13) 0.10666(11) 0.68543(5) 0.0353(2) Uani 1 1 d . . . . .
N16 N 0.20803(13) 0.40783(11) 0.69904(6) 0.0379(2) Uani 1 1 d . . . . .
C2 C 0.34280(15) 0.35349(13) 0.72457(7) 0.0353(3) Uani 1 1 d . . . . .
C3 C 0.34735(15) 0.22570(13) 0.71906(7) 0.0351(3) Uani 1 1 d . . . . .
H3 H 0.4478 0.2116 0.7413 0.042 Uiso 1 1 calc R . . . .
C5 C 0.26168(17) -0.01602(13) 0.71094(7) 0.0395(3) Uani 1 1 d . . . . .
H5A H 0.3798 -0.0058 0.7235 0.047 Uiso 1 1 calc R . . . .
H5B H 0.2148 -0.0915 0.6730 0.047 Uiso 1 1 calc R . . . .
C6 C 0.19373(18) -0.04774(14) 0.77418(8) 0.0449(3) Uani 1 1 d . . . . .
C7 C 0.27560(18) 0.05807(15) 0.83906(7) 0.0445(3) Uani 1 1 d . . . . .
H7A H 0.2488 0.1423 0.8311 0.053 Uiso 1 1 calc R . . . .
H7B H 0.2341 0.0310 0.8784 0.053 Uiso 1 1 calc R . . . .
C9 C 0.5236(2) 0.14378(15) 0.92483(7) 0.0502(4) Uani 1 1 d . . . . .
H9A H 0.4884 0.0884 0.9576 0.060 Uiso 1 1 calc R . . . .
H9B H 0.4889 0.2264 0.9322 0.060 Uiso 1 1 calc R . . . .
C10 C 0.7097(2) 0.17518(15) 0.93846(9) 0.0557(4) Uani 1 1 d . . . . .
C11 C 0.7693(2) 0.27519(15) 0.89344(9) 0.0527(4) Uani 1 1 d . . . . .
H11A H 0.8885 0.3007 0.9053 0.063 Uiso 1 1 calc R . . . .
H11B H 0.7311 0.2349 0.8443 0.063 Uiso 1 1 calc R . . . .
C13 C 0.76833(18) 0.49407(15) 0.87116(8) 0.0489(3) Uani 1 1 d . . . . .
H13A H 0.7745 0.4570 0.8249 0.059 Uiso 1 1 calc R . . . .
H13B H 0.8781 0.5424 0.8975 0.059 Uiso 1 1 calc R . . . .
C14 C 0.65505(19) 0.58910(14) 0.86503(8) 0.0479(3) Uani 1 1 d . . . . .
C15 C 0.48103(18) 0.51274(14) 0.82547(8) 0.0439(3) Uani 1 1 d . . . . .
H15A H 0.4373 0.4467 0.8518 0.053 Uiso 1 1 calc R . . . .
H15B H 0.4101 0.5742 0.8196 0.053 Uiso 1 1 calc R . . . .
C17 C 0.05644(17) 0.38017(13) 0.71754(7) 0.0406(3) Uani 1 1 d . . . . .
C19 C -0.05067(17) 0.44642(13) 0.67108(8) 0.0409(3) Uani 1 1 d . . . . .
C20 C -0.21156(19) 0.45332(16) 0.66718(9) 0.0504(4) Uani 1 1 d . . . . .
H20 H -0.2704 0.4135 0.6968 0.060 Uiso 1 1 calc R . . . .
C21 C -0.2818(2) 0.52188(19) 0.61746(11) 0.0615(4) Uani 1 1 d . . . . .
H21 H -0.3900 0.5276 0.6135 0.074 Uiso 1 1 calc R . . . .
C22 C -0.1939(2) 0.5819(2) 0.57371(11) 0.0656(5) Uani 1 1 d . . . . .
H22 H -0.2443 0.6269 0.5408 0.079 Uiso 1 1 calc R . . . .
C23 C -0.0317(2) 0.57639(18) 0.57805(10) 0.0563(4) Uani 1 1 d . . . . .
H23 H 0.0282 0.6178 0.5492 0.068 Uiso 1 1 calc R . . . .
C24 C 0.03681(18) 0.50643(14) 0.62728(8) 0.0433(3) Uani 1 1 d . . . . .
C25 C 0.20076(17) 0.47677(14) 0.64179(8) 0.0423(3) Uani 1 1 d . . . . .
C30 C 0.28008(16) 0.11283(14) 0.55302(7) 0.0389(3) Uani 1 1 d . . . . .
H30A H 0.2272 0.0923 0.5033 0.047 Uiso 1 1 calc R . . . .
H30B H 0.3419 0.2056 0.5637 0.047 Uiso 1 1 calc R . . . .
C31 C 0.39543(16) 0.02428(14) 0.56993(7) 0.0386(3) Uani 1 1 d . . . . .
C32 C 0.55189(18) 0.07972(16) 0.61239(8) 0.0480(3) Uani 1 1 d . . . . .
H32 H 0.5860 0.1718 0.6277 0.058 Uiso 1 1 calc R . . . .
C42 C 0.6463(3) 0.65167(18) 0.93753(10) 0.0671(5) Uani 1 1 d . . . . .
H42A H 0.6065 0.5821 0.9621 0.101 Uiso 1 1 calc GR . . . .
H42B H 0.5729 0.7101 0.9324 0.101 Uiso 1 1 calc GR . . . .
H42C H 0.7539 0.7020 0.9636 0.101 Uiso 1 1 calc GR . . . .
C33 C 0.6581(2) -0.0004(2) 0.63236(10) 0.0640(5) Uani 1 1 d . . . . .
H33 H 0.7635 0.0376 0.6603 0.077 Uiso 1 1 calc R . . . .
C34 C 0.6065(3) -0.1366(2) 0.61052(12) 0.0707(5) Uani 1 1 d . . . . .
H34 H 0.6760 -0.1911 0.6252 0.085 Uiso 1 1 calc R . . . .
C35 C 0.4522(3) -0.19343(18) 0.56695(11) 0.0636(5) Uani 1 1 d . . . . .
H35 H 0.4192 -0.2855 0.5516 0.076 Uiso 1 1 calc R . . . .
C36 C 0.34641(19) -0.11289(15) 0.54597(9) 0.0488(3) Uani 1 1 d . . . . .
H36 H 0.2432 -0.1507 0.5160 0.059 Uiso 1 1 calc R . . . .
C37 C 0.2274(3) -0.18317(16) 0.78785(9) 0.0651(5) Uani 1 1 d . . . . .
H37A H 0.1765 -0.2493 0.7465 0.098 Uiso 1 1 calc GR . . . .
H37B H 0.1830 -0.2096 0.8260 0.098 Uiso 1 1 calc GR . . . .
H37C H 0.3439 -0.1753 0.7995 0.098 Uiso 1 1 calc GR . . . .
C38 C 0.0092(2) -0.0556(2) 0.75785(10) 0.0668(5) Uani 1 1 d . . . . .
H38A H -0.0093 0.0296 0.7486 0.100 Uiso 1 1 calc GR . . . .
H38B H -0.0327 -0.0783 0.7972 0.100 Uiso 1 1 calc GR . . . .
H38C H -0.0463 -0.1229 0.7175 0.100 Uiso 1 1 calc GR . . . .
C39 C 0.7682(3) 0.0487(2) 0.92157(14) 0.0824(7) Uani 1 1 d . . . . .
H39A H 0.7238 0.0115 0.8728 0.124 Uiso 1 1 calc GR . . . .
H39B H 0.7314 -0.0155 0.9495 0.124 Uiso 1 1 calc GR . . . .
H39C H 0.8861 0.0707 0.9318 0.124 Uiso 1 1 calc GR . . . .
C41 C 0.7217(2) 0.69821(16) 0.82534(11) 0.0630(5) Uani 1 1 d . . . . .
H41A H 0.8308 0.7461 0.8509 0.095 Uiso 1 1 calc GR . . . .
H41B H 0.6515 0.7591 0.8206 0.095 Uiso 1 1 calc GR . . . .
H41C H 0.7246 0.6576 0.7797 0.095 Uiso 1 1 calc GR . . . .
C40 C 0.7800(3) 0.2361(2) 1.01612(10) 0.0818(7) Uani 1 1 d . . . . .
H40A H 0.8975 0.2507 1.0274 0.123 Uiso 1 1 calc GR . . . .
H40B H 0.7353 0.1759 1.0443 0.123 Uiso 1 1 calc GR . . . .
H40C H 0.7513 0.3199 1.0253 0.123 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
S27 O28 1.4284(10) . ?
S27 O29 1.4304(10) . ?
S27 N4 1.6655(11) . ?
S27 C30 1.7891(14) . ?
O1 C2 1.3748(15) . ?
O1 C15 1.4418(17) . ?
O8 C7 1.4179(18) . ?
O8 C9 1.4203(17) . ?
O12 C11 1.4152(19) . ?
O12 C13 1.4147(18) . ?
O18 C17 1.2020(18) . ?
O26 C25 1.2069(18) . ?
N4 C3 1.4174(16) . ?
N4 C5 1.4850(16) . ?
N16 C2 1.4148(17) . ?
N16 C17 1.4077(17) . ?
N16 C25 1.4070(18) . ?
C2 C3 1.3259(18) . ?
C3 H3 0.9300 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.532(2) . ?
C6 C7 1.520(2) . ?
C6 C37 1.534(2) . ?
C6 C38 1.530(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.518(2) . ?
C10 C11 1.523(2) . ?
C10 C39 1.527(3) . ?
C10 C40 1.532(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.521(2) . ?
C14 C15 1.526(2) . ?
C14 C42 1.531(2) . ?
C14 C41 1.534(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C17 C19 1.488(2) . ?
C19 C20 1.384(2) . ?
C19 C24 1.383(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.389(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.385(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.390(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.386(2) . ?
C24 C25 1.4790(19) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.4993(18) . ?
C31 C32 1.386(2) . ?
C31 C36 1.389(2) . ?
C32 H32 0.9300 . ?
C32 C33 1.385(2) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C33 H33 0.9300 . ?
C33 C34 1.374(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.382(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.390(2) . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 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
O28 S27 O29 118.45(6) . . ?
O28 S27 N4 109.11(6) . . ?
O28 S27 C30 107.41(7) . . ?
O29 S27 N4 105.67(6) . . ?
O29 S27 C30 109.38(6) . . ?
N4 S27 C30 106.21(6) . . ?
C2 O1 C15 113.08(10) . . ?
C7 O8 C9 111.62(12) . . ?
C13 O12 C11 113.20(13) . . ?
C3 N4 S27 120.55(9) . . ?
C3 N4 C5 113.95(10) . . ?
C5 N4 S27 117.37(8) . . ?
C17 N16 C2 125.33(11) . . ?
C25 N16 C2 122.14(11) . . ?
C25 N16 C17 111.55(11) . . ?
O1 C2 N16 114.40(11) . . ?
C3 C2 O1 117.49(11) . . ?
C3 C2 N16 128.10(12) . . ?
N4 C3 H3 114.1 . . ?
C2 C3 N4 131.77(12) . . ?
C2 C3 H3 114.1 . . ?
N4 C5 H5A 108.7 . . ?
N4 C5 H5B 108.7 . . ?
N4 C5 C6 114.15(11) . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
C5 C6 C37 106.07(13) . . ?
C7 C6 C5 112.39(11) . . ?
C7 C6 C37 109.86(12) . . ?
C7 C6 C38 107.54(14) . . ?
C38 C6 C5 110.21(12) . . ?
C38 C6 C37 110.81(14) . . ?
O8 C7 C6 110.66(12) . . ?
O8 C7 H7A 109.5 . . ?
O8 C7 H7B 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
O8 C9 H9A 109.5 . . ?
O8 C9 H9B 109.5 . . ?
O8 C9 C10 110.76(14) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C9 C10 C11 110.42(13) . . ?
C9 C10 C39 111.03(14) . . ?
C9 C10 C40 107.30(17) . . ?
C11 C10 C39 108.39(18) . . ?
C11 C10 C40 109.61(14) . . ?
C39 C10 C40 110.09(17) . . ?
O12 C11 C10 108.78(14) . . ?
O12 C11 H11A 109.9 . . ?
O12 C11 H11B 109.9 . . ?
C10 C11 H11A 109.9 . . ?
C10 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
O12 C13 H13A 109.8 . . ?
O12 C13 H13B 109.8 . . ?
O12 C13 C14 109.50(13) . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
C13 C14 C15 109.97(11) . . ?
C13 C14 C42 110.86(15) . . ?
C13 C14 C41 108.07(14) . . ?
C15 C14 C42 107.38(14) . . ?
C15 C14 C41 110.15(14) . . ?
C42 C14 C41 110.43(14) . . ?
O1 C15 C14 108.88(11) . . ?
O1 C15 H15A 109.9 . . ?
O1 C15 H15B 109.9 . . ?
C14 C15 H15A 109.9 . . ?
C14 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
O18 C17 N16 125.12(13) . . ?
O18 C17 C19 129.65(13) . . ?
N16 C17 C19 105.22(11) . . ?
C20 C19 C17 130.21(14) . . ?
C24 C19 C17 108.73(12) . . ?
C24 C19 C20 121.06(14) . . ?
C19 C20 H20 121.2 . . ?
C19 C20 C21 117.53(16) . . ?
C21 C20 H20 121.2 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.28(15) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.28(16) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 121.5 . . ?
C24 C23 C22 117.05(16) . . ?
C24 C23 H23 121.5 . . ?
C19 C24 C23 121.79(14) . . ?
C19 C24 C25 108.35(12) . . ?
C23 C24 C25 129.82(14) . . ?
O26 C25 N16 124.54(13) . . ?
O26 C25 C24 129.58(14) . . ?
N16 C25 C24 105.85(11) . . ?
S27 C30 H30A 109.4 . . ?
S27 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C31 C30 S27 111.27(9) . . ?
C31 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C32 C31 C30 119.30(13) . . ?
C32 C31 C36 119.40(13) . . ?
C36 C31 C30 121.26(13) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.74(16) . . ?
C33 C32 H32 119.6 . . ?
C14 C42 H42A 109.5 . . ?
C14 C42 H42B 109.5 . . ?
C14 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C32 C33 H33 120.3 . . ?
C34 C33 C32 119.49(17) . . ?
C34 C33 H33 120.3 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.57(16) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 119.99(17) . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C35 119.74(16) . . ?
C31 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C6 C37 H37A 109.5 . . ?
C6 C37 H37B 109.5 . . ?
C6 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C6 C38 H38A 109.5 . . ?
C6 C38 H38B 109.5 . . ?
C6 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C10 C39 H39A 109.5 . . ?
C10 C39 H39B 109.5 . . ?
C10 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C14 C41 H41A 109.5 . . ?
C14 C41 H41B 109.5 . . ?
C14 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C10 C40 H40A 109.5 . . ?
C10 C40 H40B 109.5 . . ?
C10 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
S27 N4 C3 C2 51.56(19) . . . . ?
S27 N4 C5 C6 -123.14(11) . . . . ?
S27 C30 C31 C32 -104.50(13) . . . . ?
S27 C30 C31 C36 73.12(15) . . . . ?
O1 C2 C3 N4 -176.26(12) . . . . ?
O8 C9 C10 C11 65.76(17) . . . . ?
O8 C9 C10 C39 -54.49(19) . . . . ?
O8 C9 C10 C40 -174.83(14) . . . . ?
O12 C13 C14 C15 -57.84(17) . . . . ?
O12 C13 C14 C42 60.75(16) . . . . ?
O12 C13 C14 C41 -178.11(13) . . . . ?
O18 C17 C19 C20 0.2(3) . . . . ?
O18 C17 C19 C24 -179.52(16) . . . . ?
O28 S27 N4 C3 -57.52(11) . . . . ?
O28 S27 N4 C5 155.73(10) . . . . ?
O28 S27 C30 C31 167.94(10) . . . . ?
O29 S27 N4 C3 174.11(9) . . . . ?
O29 S27 N4 C5 27.36(11) . . . . ?
O29 S27 C30 C31 -62.30(11) . . . . ?
N4 S27 C30 C31 51.31(11) . . . . ?
N4 C5 C6 C7 -65.16(16) . . . . ?
N4 C5 C6 C37 174.78(12) . . . . ?
N4 C5 C6 C38 54.78(17) . . . . ?
N16 C2 C3 N4 2.5(2) . . . . ?
N16 C17 C19 C20 -179.06(14) . . . . ?
N16 C17 C19 C24 1.19(15) . . . . ?
C2 O1 C15 C14 166.79(11) . . . . ?
C2 N16 C17 O18 7.5(2) . . . . ?
C2 N16 C17 C19 -173.20(12) . . . . ?
C2 N16 C25 O26 -3.2(2) . . . . ?
C2 N16 C25 C24 174.95(12) . . . . ?
C3 N4 C5 C6 87.97(14) . . . . ?
C5 N4 C3 C2 -160.63(14) . . . . ?
C5 C6 C7 O8 -55.45(16) . . . . ?
C7 O8 C9 C10 -173.83(12) . . . . ?
C9 O8 C7 C6 -163.37(12) . . . . ?
C9 C10 C11 O12 54.65(17) . . . . ?
C11 O12 C13 C14 160.13(13) . . . . ?
C13 O12 C11 C10 174.37(13) . . . . ?
C13 C14 C15 O1 -56.75(16) . . . . ?
C15 O1 C2 N16 71.87(14) . . . . ?
C15 O1 C2 C3 -109.24(13) . . . . ?
C17 N16 C2 O1 -122.00(13) . . . . ?
C17 N16 C2 C3 59.2(2) . . . . ?
C17 N16 C25 O26 -172.43(15) . . . . ?
C17 N16 C25 C24 5.71(16) . . . . ?
C17 C19 C20 C21 -179.33(15) . . . . ?
C17 C19 C24 C23 -179.87(14) . . . . ?
C17 C19 C24 C25 2.21(16) . . . . ?
C19 C20 C21 C22 -0.4(3) . . . . ?
C19 C24 C25 O26 173.22(17) . . . . ?
C19 C24 C25 N16 -4.79(16) . . . . ?
C20 C19 C24 C23 0.4(2) . . . . ?
C20 C19 C24 C25 -177.56(13) . . . . ?
C20 C21 C22 C23 -0.3(3) . . . . ?
C21 C22 C23 C24 1.0(3) . . . . ?
C22 C23 C24 C19 -1.0(3) . . . . ?
C22 C23 C24 C25 176.39(16) . . . . ?
C23 C24 C25 O26 -4.5(3) . . . . ?
C23 C24 C25 N16 177.51(16) . . . . ?
C24 C19 C20 C21 0.4(2) . . . . ?
C25 N16 C2 O1 70.30(16) . . . . ?
C25 N16 C2 C3 -108.45(16) . . . . ?
C25 N16 C17 O18 176.29(14) . . . . ?
C25 N16 C17 C19 -4.38(15) . . . . ?
C30 S27 N4 C3 57.97(11) . . . . ?
C30 S27 N4 C5 -88.78(10) . . . . ?
C30 C31 C32 C33 176.21(15) . . . . ?
C30 C31 C36 C35 -175.18(14) . . . . ?
C31 C32 C33 C34 -0.9(3) . . . . ?
C32 C31 C36 C35 2.4(2) . . . . ?
C32 C33 C34 C35 2.3(3) . . . . ?
C42 C14 C15 O1 -177.46(13) . . . . ?
C33 C34 C35 C36 -1.3(3) . . . . ?
C34 C35 C36 C31 -1.1(3) . . . . ?
C36 C31 C32 C33 -1.4(2) . . . . ?
C37 C6 C7 O8 62.40(17) . . . . ?
C38 C6 C7 O8 -176.92(12) . . . . ?
C39 C10 C11 O12 176.47(14) . . . . ?
C41 C14 C15 O1 62.24(16) . . . . ?
C40 C10 C11 O12 -63.35(19) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 -1 0 0.1046 0.0007 -1.0004 -0.0003 -0.1139 -0.0355 0.0979
0 1 0 0.1046 -0.0007 1.0004 0.0003 0.1139 0.0355 -0.0979
-1 0 0 0.1430 -1.0001 0.0002 0.0003 -0.1378 -0.0662 -0.1120
1 0 0 0.1430 1.0001 -0.0002 -0.0003 0.1378 0.0662 0.1120
0 0 -1 0.0184 -0.0002 0.0003 -0.9993 0.0089 -0.0801 0.0027
0 0 1 0.0164 0.0002 -0.0003 0.9993 -0.0089 0.0801 -0.0027

####################################################################### 
# 
# 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_ajgi230
_database_code_depnum_ccdc_archive 'CCDC 1534813'
_audit_update_record             
;
2017-02-27 deposited with the CCDC.
2017-06-07 downloaded from the CCDC.
;
_audit_creation_date             2015-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H25 N O3 S'
_chemical_formula_sum            'C20 H25 N O3 S'
_chemical_formula_weight         359.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H25 N O3 S'
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      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                   8.3686(4)
_cell_length_b                   10.3246(4)
_cell_length_c                   12.6600(5)
_cell_angle_alpha                70.135(3)
_cell_angle_beta                 77.897(3)
_cell_angle_gamma                68.067(4)
_cell_volume                     950.00(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9074
_cell_measurement_temperature    180.1(9)
_cell_measurement_theta_max      73.2560
_cell_measurement_theta_min      4.8100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.657
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.4844
_exptl_crystal_size_mid          0.2604
_exptl_crystal_size_min          0.1423
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14320
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.418
_diffrn_reflns_theta_min         3.729
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.1(9)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4679
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -44.00  -10.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.9365  -57.0000    0.0000 34

#__ type_ start__ end____ width___ exp.time_
  2 omega  -65.00   -5.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.9365  -77.0000  120.0000 60

#__ type_ start__ end____ width___ exp.time_
  3 omega   47.00  114.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       38.9365 -157.0000  121.0000 67

#__ type_ start__ end____ width___ exp.time_
  4 omega   29.00  105.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  -94.0000   30.0000 76

#__ type_ start__ end____ width___ exp.time_
  5 omega   32.00   99.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  -45.0000   30.0000 67

#__ type_ start__ end____ width___ exp.time_
  6 omega   57.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       88.0000   51.0000  -70.2693 34

#__ type_ start__ end____ width___ exp.time_
  7 omega   79.00  121.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   61.0000  -60.0000 42

#__ type_ start__ end____ width___ exp.time_
  8 omega  142.00  168.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   77.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega  114.00  146.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       64.0000   77.0000  -18.5739 32

#__ type_ start__ end____ width___ exp.time_
 10 omega  115.00  147.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   77.0000   32.9482 32

#__ type_ start__ end____ width___ exp.time_
 11 omega  113.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  111.0000   30.0000 65

#__ type_ start__ end____ width___ exp.time_
 12 omega  110.00  136.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   77.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 13 omega  102.00  140.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       60.0000   76.0000  154.1851 38

#__ type_ start__ end____ width___ exp.time_
 14 omega   80.00  124.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   61.0000   60.0000 44

#__ type_ start__ end____ width___ exp.time_
 15 omega   77.00  106.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   61.0000    0.0000 29

#__ type_ start__ end____ width___ exp.time_
 16 omega   81.00  175.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   77.0000    0.0000 94

#__ type_ start__ end____ width___ exp.time_
 17 omega   87.00  151.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   77.0000 -131.0863 64

#__ type_ start__ end____ width___ exp.time_
 18 omega   77.00  135.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       64.0000   76.0000  -76.2649 58

#__ type_ start__ end____ width___ exp.time_
 19 omega   77.00  103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   61.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 20 omega   77.00  153.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   61.0000 -120.0000 76

#__ type_ start__ end____ width___ exp.time_
 21 omega   74.00  142.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   77.0000  -30.0000 68

#__ type_ start__ end____ width___ exp.time_
 22 omega   75.00  101.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   77.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 23 omega   74.00  100.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   77.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 24 omega   77.00  151.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   61.0000  -90.0000 74

#__ type_ start__ end____ width___ exp.time_
 25 omega   74.00   99.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   77.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 26 omega   75.00  177.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   77.0000   60.0000 102

#__ type_ start__ end____ width___ exp.time_
 27 omega   78.00  105.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   61.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
 28 omega   82.00  139.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   61.0000  120.0000 57

#__ type_ start__ end____ width___ exp.time_
 29 omega   76.00  142.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   77.0000  150.0000 66

#__ type_ start__ end____ width___ exp.time_
 30 omega   77.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   61.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
 31 omega   74.00  177.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   77.0000  120.0000 103

#__ type_ start__ end____ width___ exp.time_
 32 omega   74.00  100.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   77.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 33 omega   61.00   87.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   77.0000   32.9482 26

#__ type_ start__ end____ width___ exp.time_
 34 omega   77.00  111.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   61.0000  -30.0000 34

#__ type_ start__ end____ width___ exp.time_
 35 omega   74.00   99.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   77.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 36 omega   74.00  163.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   77.0000 -180.0000 89

#__ type_ start__ end____ width___ exp.time_
 37 omega   58.00  124.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       38.9365  178.0000  -90.0000 66

#__ type_ start__ end____ width___ exp.time_
 38 omega   60.00  149.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  178.0000 -120.0000 89

#__ type_ start__ end____ width___ exp.time_
 39 omega   33.00   62.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   77.0000 -131.0863 29

#__ type_ start__ end____ width___ exp.time_
 40 omega   29.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       64.0000   76.0000  -76.2649 31

#__ type_ start__ end____ width___ exp.time_
 41 omega   28.00   63.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       64.0000   77.0000  -18.5739 35

#__ type_ start__ end____ width___ exp.time_
 42 omega   36.00   62.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   75.0000   14.5661 26

#__ type_ start__ end____ width___ exp.time_
 43 omega   36.00  108.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       72.0000   77.0000   68.1148 72

#__ type_ start__ end____ width___ exp.time_
 44 omega   33.00   59.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   77.0000   32.9482 26

#__ type_ start__ end____ width___ exp.time_
 45 omega   16.00   46.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   80.0000   98.5203 30

#__ type_ start__ end____ width___ exp.time_
 46 omega   24.00   85.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       60.0000   76.0000  154.1851 61

#__ type_ start__ end____ width___ exp.time_
 47 omega    4.00   29.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       44.0000   89.0000  -45.7726 25

#__ type_ start__ end____ width___ exp.time_
 48 omega   16.00   41.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   79.0000 -146.1132 25

#__ type_ start__ end____ width___ exp.time_
 49 omega  -68.00   39.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.9365   57.0000  -30.0000 107

#__ type_ start__ end____ width___ exp.time_
 50 omega   26.00   92.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  -94.0000  -30.0000 66

#__ type_ start__ end____ width___ exp.time_
 51 omega   25.00  107.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  -94.0000 -150.0000 82

#__ type_ start__ end____ width___ exp.time_
 52 omega -117.00   -6.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.9365  -57.0000 -150.0000 111

#__ type_ start__ end____ width___ exp.time_
 53 omega -117.00  -47.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.9365  -57.0000    0.0000 70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0568756000
_diffrn_orient_matrix_UB_12      -0.0677274000
_diffrn_orient_matrix_UB_13      -0.0987191000
_diffrn_orient_matrix_UB_21      0.0720172000
_diffrn_orient_matrix_UB_22      -0.1522180000
_diffrn_orient_matrix_UB_23      0.0830244000
_diffrn_orient_matrix_UB_31      -0.1769728000
_diffrn_orient_matrix_UB_32      -0.0215099000
_diffrn_orient_matrix_UB_33      0.0159452000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3464
_reflns_number_total             3724
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3724
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.040
_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)+(0.0861P)²+0.5692P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1437
_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. Restrained distances
 N11-H11
 0.88 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C19(H19A,H19B), C15(H15A,H15B)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C9(H9), C10(H10), C22(H22), C23(H23), C24(H24), C25(H25),
 C26(H26)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.16241(6) 0.17856(5) 0.88759(4) 0.02912(17) Uani 1 1 d . . . . .
O2 O 0.0339(2) 0.22609(19) 0.81143(12) 0.0430(4) Uani 1 1 d . . . . .
O3 O 0.2172(2) 0.03065(15) 0.95717(13) 0.0388(4) Uani 1 1 d . . . . .
O14 O -0.09419(17) 0.42089(13) 1.13648(11) 0.0293(3) Uani 1 1 d . . . . .
N11 N 0.0896(2) 0.28095(17) 0.97100(13) 0.0293(3) Uani 1 1 d D . . . .
H11 H 0.062(3) 0.3701(18) 0.9365(19) 0.035 Uiso 1 1 d DR . . . .
C4 C 0.3467(2) 0.21757(19) 0.80493(15) 0.0271(4) Uani 1 1 d . . . . .
C5 C 0.3390(3) 0.2886(2) 0.69060(16) 0.0329(4) Uani 1 1 d . . . . .
H5 H 0.2353 0.3169 0.6568 0.039 Uiso 1 1 calc R . . . .
C6 C 0.4837(3) 0.3179(2) 0.62607(16) 0.0353(4) Uani 1 1 d . . . . .
H6 H 0.4792 0.3649 0.5474 0.042 Uiso 1 1 calc R . . . .
C7 C 0.6356(3) 0.2798(2) 0.67443(17) 0.0330(4) Uani 1 1 d . . . . .
C8 C 0.7937(3) 0.3087(3) 0.6021(2) 0.0463(5) Uani 1 1 d . . . . .
H8A H 0.8511 0.3427 0.6422 0.069 Uiso 1 1 calc GR . . . .
H8B H 0.7589 0.3836 0.5310 0.069 Uiso 1 1 calc GR . . . .
H8C H 0.8738 0.2186 0.5861 0.069 Uiso 1 1 calc GR . . . .
C9 C 0.6398(3) 0.2112(2) 0.79001(17) 0.0324(4) Uani 1 1 d . . . . .
H9 H 0.7420 0.1864 0.8244 0.039 Uiso 1 1 calc R . . . .
C10 C 0.4971(2) 0.1786(2) 0.85544(16) 0.0300(4) Uani 1 1 d . . . . .
H10 H 0.5019 0.1301 0.9339 0.036 Uiso 1 1 calc R . . . .
C12 C 0.1564(2) 0.2386(2) 1.07990(15) 0.0293(4) Uani 1 1 d . . . . .
H12A H 0.2329 0.2946 1.0744 0.035 Uiso 1 1 calc R . . . .
H12B H 0.2258 0.1336 1.1002 0.035 Uiso 1 1 calc R . . . .
C16 C -0.3015(3) 0.3008(2) 1.18850(17) 0.0352(4) Uani 1 1 d . . . . .
C19 C -0.1203(3) 0.1858(2) 1.18557(16) 0.0310(4) Uani 1 1 d . . . . .
H19A H -0.1002 0.1459 1.1212 0.037 Uiso 1 1 calc R . . . .
H19B H -0.1070 0.1046 1.2564 0.037 Uiso 1 1 calc R . . . .
C20 C 0.0070(2) 0.26764(18) 1.17215(15) 0.0261(4) Uani 1 1 d . . . . .
C21 C 0.0874(2) 0.2348(2) 1.27965(15) 0.0285(4) Uani 1 1 d . . . . .
C22 C 0.1724(3) 0.0912(2) 1.33584(19) 0.0456(6) Uani 1 1 d . . . . .
H22 H 0.1741 0.0152 1.3089 0.055 Uiso 1 1 calc R . . . .
C23 C 0.2551(4) 0.0565(3) 1.4307(2) 0.0541(7) Uani 1 1 d . . . . .
H23 H 0.3140 -0.0426 1.4675 0.065 Uiso 1 1 calc R . . . .
C24 C 0.2524(3) 0.1640(3) 1.47165(19) 0.0479(6) Uani 1 1 d . . . . .
H24 H 0.3071 0.1400 1.5376 0.057 Uiso 1 1 calc R . . . .
C25 C 0.1698(3) 0.3073(3) 1.41641(19) 0.0433(5) Uani 1 1 d . . . . .
H25 H 0.1683 0.3823 1.4443 0.052 Uiso 1 1 calc R . . . .
C26 C 0.0884(3) 0.3437(2) 1.32011(17) 0.0342(4) Uani 1 1 d . . . . .
H26 H 0.0336 0.4432 1.2820 0.041 Uiso 1 1 calc R . . . .
C15 C -0.2621(3) 0.4372(2) 1.1131(2) 0.0413(5) Uani 1 1 d . . . A 1
H15A H -0.2619 0.4462 1.0327 0.050 Uiso 1 1 calc R . . A 1
H15B H -0.3497 0.5252 1.1303 0.050 Uiso 1 1 calc R . . A 1
C17 C -0.4376(4) 0.2734(3) 1.1459(3) 0.0575(7) Uani 1 1 d . . . B 1
H17A H -0.3990 0.2645 1.0693 0.086 Uiso 1 1 calc GR . . B 1
H17B H -0.5461 0.3549 1.1451 0.086 Uiso 1 1 calc GR . . B 1
H17C H -0.4560 0.1829 1.1957 0.086 Uiso 1 1 calc GR . . B 1
C18 C -0.3640(3) 0.3179(3) 1.3091(2) 0.0529(6) Uani 1 1 d . . . C 1
H18A H -0.3835 0.2282 1.3598 0.079 Uiso 1 1 calc GR . . C 1
H18B H -0.4721 0.4000 1.3070 0.079 Uiso 1 1 calc GR . . C 1
H18C H -0.2756 0.3361 1.3366 0.079 Uiso 1 1 calc GR . . 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 O2 1.4305(14) . ?
S1 O3 1.4319(14) . ?
S1 N11 1.6161(16) . ?
S1 C4 1.7711(19) . ?
O14 C20 1.449(2) . ?
O14 C15 1.433(2) . ?
N11 H11 0.838(16) . ?
N11 C12 1.461(2) . ?
C4 C5 1.386(3) . ?
C4 C10 1.393(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(3) . ?
C7 C8 1.510(3) . ?
C7 C9 1.394(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.386(3) . ?
C10 H10 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C20 1.537(3) . ?
C16 C19 1.540(3) . ?
C16 C15 1.518(3) . ?
C16 C17 1.507(3) . ?
C16 C18 1.554(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.542(3) . ?
C20 C21 1.523(2) . ?
C21 C22 1.385(3) . ?
C21 C26 1.389(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.367(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.375(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.392(3) . ?
C26 H26 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
O2 S1 O3 120.47(9) . . ?
O2 S1 N11 106.73(9) . . ?
O2 S1 C4 106.36(9) . . ?
O3 S1 N11 107.02(8) . . ?
O3 S1 C4 108.21(9) . . ?
N11 S1 C4 107.44(9) . . ?
C15 O14 C20 109.92(14) . . ?
S1 N11 H11 113.1(16) . . ?
C12 N11 S1 122.21(13) . . ?
C12 N11 H11 115.3(16) . . ?
C5 C4 S1 119.54(15) . . ?
C5 C4 C10 120.57(18) . . ?
C10 C4 S1 119.88(14) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.39(18) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.15(18) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 C8 120.36(19) . . ?
C6 C7 C9 118.67(19) . . ?
C9 C7 C8 120.95(19) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9 119.5 . . ?
C10 C9 C7 120.90(18) . . ?
C10 C9 H9 119.5 . . ?
C4 C10 H10 120.3 . . ?
C9 C10 C4 119.30(17) . . ?
C9 C10 H10 120.3 . . ?
N11 C12 H12A 109.5 . . ?
N11 C12 H12B 109.5 . . ?
N11 C12 C20 110.56(15) . . ?
H12A C12 H12B 108.1 . . ?
C20 C12 H12A 109.5 . . ?
C20 C12 H12B 109.5 . . ?
C19 C16 C18 110.95(18) . . ?
C15 C16 C19 100.45(16) . . ?
C15 C16 C18 108.59(19) . . ?
C17 C16 C19 114.63(19) . . ?
C17 C16 C15 112.32(19) . . ?
C17 C16 C18 109.5(2) . . ?
C16 C19 H19A 110.7 . . ?
C16 C19 H19B 110.7 . . ?
C16 C19 C20 105.14(15) . . ?
H19A C19 H19B 108.8 . . ?
C20 C19 H19A 110.7 . . ?
C20 C19 H19B 110.7 . . ?
O14 C20 C12 107.39(14) . . ?
O14 C20 C19 105.11(14) . . ?
O14 C20 C21 109.55(14) . . ?
C12 C20 C19 113.07(15) . . ?
C21 C20 C12 107.21(15) . . ?
C21 C20 C19 114.29(15) . . ?
C22 C21 C20 119.02(17) . . ?
C22 C21 C26 118.28(18) . . ?
C26 C21 C20 122.56(17) . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.1(2) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.3(2) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.8(2) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 120.04(19) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
O14 C15 C16 105.92(16) . . ?
O14 C15 H15A 110.6 . . ?
O14 C15 H15B 110.6 . . ?
C16 C15 H15A 110.6 . . ?
C16 C15 H15B 110.6 . . ?
H15A C15 H15B 108.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
S1 N11 C12 C20 -134.80(14) . . . . ?
S1 C4 C5 C6 -179.52(15) . . . . ?
S1 C4 C10 C9 -179.29(14) . . . . ?
O2 S1 N11 C12 160.55(15) . . . . ?
O2 S1 C4 C5 3.14(18) . . . . ?
O2 S1 C4 C10 -177.74(15) . . . . ?
O3 S1 N11 C12 30.33(17) . . . . ?
O3 S1 C4 C5 133.91(16) . . . . ?
O3 S1 C4 C10 -46.97(17) . . . . ?
O14 C20 C21 C22 172.31(18) . . . . ?
O14 C20 C21 C26 -11.9(2) . . . . ?
N11 S1 C4 C5 -110.85(16) . . . . ?
N11 S1 C4 C10 68.27(17) . . . . ?
N11 C12 C20 O14 -56.96(19) . . . . ?
N11 C12 C20 C19 58.5(2) . . . . ?
N11 C12 C20 C21 -174.61(14) . . . . ?
C4 S1 N11 C12 -85.70(16) . . . . ?
C4 C5 C6 C7 -1.2(3) . . . . ?
C5 C4 C10 C9 -0.2(3) . . . . ?
C5 C6 C7 C8 178.19(19) . . . . ?
C5 C6 C7 C9 -0.1(3) . . . . ?
C6 C7 C9 C10 1.3(3) . . . . ?
C7 C9 C10 C4 -1.2(3) . . . . ?
C8 C7 C9 C10 -176.96(19) . . . . ?
C10 C4 C5 C6 1.4(3) . . . . ?
C12 C20 C21 C22 -71.5(2) . . . . ?
C12 C20 C21 C26 104.4(2) . . . . ?
C16 C19 C20 O14 -15.75(18) . . . . ?
C16 C19 C20 C12 -132.59(16) . . . . ?
C16 C19 C20 C21 104.38(17) . . . . ?
C19 C16 C15 O14 -36.6(2) . . . . ?
C19 C20 C21 C22 54.7(2) . . . . ?
C19 C20 C21 C26 -129.48(19) . . . . ?
C20 O14 C15 C16 28.7(2) . . . . ?
C20 C21 C22 C23 176.7(2) . . . . ?
C20 C21 C26 C25 -177.45(19) . . . . ?
C21 C22 C23 C24 0.8(4) . . . . ?
C22 C21 C26 C25 -1.6(3) . . . . ?
C22 C23 C24 C25 -1.3(4) . . . . ?
C23 C24 C25 C26 0.4(4) . . . . ?
C24 C25 C26 C21 1.1(3) . . . . ?
C26 C21 C22 C23 0.7(4) . . . . ?
C15 O14 C20 C12 112.96(17) . . . . ?
C15 O14 C20 C19 -7.69(19) . . . . ?
C15 O14 C20 C21 -130.92(16) . . . . ?
C15 C16 C19 C20 31.31(19) . . . . ?
C17 C16 C19 C20 151.94(19) . . . . ?
C17 C16 C15 O14 -158.82(19) . . . . ?
C18 C16 C19 C20 -83.4(2) . . . . ?
C18 C16 C15 O14 79.9(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 0 1 0.0712 0.0012 0.0003 0.9973 -0.0984 0.0828 0.0157
0 0 -1 0.0712 -0.0012 -0.0003 -0.9973 0.0984 -0.0828 -0.0157
1 1 0 0.0999 0.9994 1.0001 0.0003 -0.0109 -0.0802 -0.1984
-1 -1 0 0.1029 -0.9994 -1.0001 -0.0003 0.0109 0.0802 0.1984
0 2 1 0.1596 -0.0015 1.9979 1.0002 -0.2341 -0.2212 -0.0268
0 -2 -1 0.1806 0.0015 -1.9979 -1.0002 0.2341 0.2212 0.0268
-1 0 0 0.1931 -1.0008 -0.0013 0.0011 -0.0569 -0.0718 0.1772

_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_ajgi409-2-4
_database_code_depnum_ccdc_archive 'CCDC 1534812'
_audit_update_record             
;
2017-02-27 deposited with the CCDC.
2017-06-07 downloaded from the CCDC.
;
_audit_creation_date             2016-05-26
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H29 N O4 S'
_chemical_formula_sum            'C19 H29 N O4 S'
_chemical_formula_weight         367.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C19 H29 N1 O4 S1'
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                   17.4991(2)
_cell_length_b                   5.67440(6)
_cell_length_c                   20.5923(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.1557(13)
_cell_angle_gamma                90
_cell_volume                     1953.78(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7438
_cell_measurement_temperature    181(2)
_cell_measurement_theta_max      73.9240
_cell_measurement_theta_min      4.4650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.655
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             792
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0539
-1 0 0 0.0539
0 1 1 0.3239
0 -1 -1 0.3239
0 0 -2 0.0279
0 0 2 0.0039

_exptl_crystal_size_max          0.683
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.032
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0009 -0.0001 -0.0003 -0.0303 -0.0015 -0.0871
-1.0009 0.0001 0.0003 0.0303 0.0015 0.0871
0.0007 0.9997 1.0008 -0.2730 0.0185 0.0704
-0.0007 -0.9997 -1.0008 0.2730 -0.0185 -0.0704
-0.0014 0.0007 -1.9980 0.0442 -0.1457 0.0361
0.0014 -0.0007 1.9980 -0.0442 0.1457 -0.0361

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12491
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.911
_diffrn_reflns_theta_min         4.492
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      181(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4679
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00  30.00   1.00    2.00    --  -39.51  19.00  30.00  108
  2  ω    -46.00  30.00   1.00    2.00    --  -39.51  38.00  60.00   76
  3  ω   -129.00 -35.00   1.00    2.00    --  -39.51-178.00   0.00   94
  4  ω    -35.00  24.00   1.00    2.00    --   39.51 -77.00-120.00   59
  5  ω     43.00  74.00   1.00    2.00    --   39.51 -99.00 150.00   31
  6  ω     83.00 127.00   1.00    2.00    --   39.51 178.00  30.00   44
  7  ω     49.00 107.00   1.00   10.00    --  109.05 -94.00  90.00   58
  8  ω     95.00 171.00   1.00   10.00    --  109.05 125.00  30.00   76
  9  ω     40.00  85.00   1.00   10.00    --  109.05 -45.00  60.00   45
 10  ω     38.00  89.00   1.00   10.00    --  109.05 -30.00   0.00   51
 11  ω     40.00  95.00   1.00   10.00    --  109.05 -45.00 -90.00   55
 12  ω     84.00 178.00   1.00   10.00    --  109.05  30.00 150.00   94
 13  ω     36.00 101.00   1.00   10.00    --  109.05-108.00  58.00   65
 14  ω     38.00  65.00   1.00   10.00    --  109.05 -94.00-180.00   27
 15  ω    153.00 178.00   1.00   10.00    --  109.05  45.00 -60.00   25
 16  ω     95.00 121.00   1.00   10.00    --  109.05  45.00 -60.00   26
 17  ω     58.00  90.00   1.00   10.00    --  109.05 -30.00-150.00   32
 18  ω     84.00 120.00   1.00   10.00    --  109.05  45.00-180.00   36
 19  ω    134.00 175.00   1.00   10.00    --  109.05  45.00-180.00   41
 20  ω     68.00 121.00   1.00   10.00    --  109.05-125.00-120.00   53
 21  ω     37.00  93.00   1.00   10.00    --  109.05 -45.00 150.00   56
 22  ω     58.00 100.00   1.00   10.00    --  109.05 -98.00 -41.00   42
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0303506000
_diffrn_orient_matrix_UB_12      -0.2508354000
_diffrn_orient_matrix_UB_13      -0.0221729000
_diffrn_orient_matrix_UB_21      -0.0014957000
_diffrn_orient_matrix_UB_22      -0.0544382000
_diffrn_orient_matrix_UB_23      0.0729054000
_diffrn_orient_matrix_UB_31      -0.0869763000
_diffrn_orient_matrix_UB_32      0.0885170000
_diffrn_orient_matrix_UB_33      -0.0179771000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3513
_reflns_number_total             3874
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3874
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.051
_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)+(0.0661P)²+0.3514P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1050
_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:
 C2(H2A,H2B), C6(H6A,H6B), C7(H7A,H7B), C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.63670(2) 0.24640(5) 0.42574(2) 0.02380(12) Uani 1 1 d . . . . .
O1 O 0.61353(6) 0.46486(17) 0.44973(5) 0.0325(2) Uani 1 1 d . . . . .
O2 O 0.70601(5) 0.12253(17) 0.48232(5) 0.0281(2) Uani 1 1 d . . . . .
O3 O 0.86458(6) 0.08825(16) 0.40240(5) 0.0278(2) Uani 1 1 d . . . . .
O4 O 0.72549(5) 0.29511(16) 0.25551(5) 0.0254(2) Uani 1 1 d . . . . .
N1 N 0.66324(8) 0.2453(2) 0.36200(6) 0.0326(3) Uani 1 1 d . . . . .
C1 C 0.56352(9) 0.0312(3) 0.42327(8) 0.0340(3) Uani 1 1 d . . . . .
H1A H 0.5828 -0.1230 0.4134 0.051 Uiso 1 1 calc GR . . . .
H1B H 0.5142 0.0712 0.3877 0.051 Uiso 1 1 calc GR . . . .
H1C H 0.5528 0.0254 0.4673 0.051 Uiso 1 1 calc GR . . . .
C2 C 0.78389(8) 0.2401(2) 0.50174(7) 0.0281(3) Uani 1 1 d . . . . .
H2A H 0.7901 0.3347 0.5434 0.034 Uiso 1 1 calc R . . . .
H2B H 0.7878 0.3474 0.4649 0.034 Uiso 1 1 calc R . . . .
C3 C 0.84952(8) 0.0542(2) 0.51458(7) 0.0266(3) Uani 1 1 d . . . . .
C4 C 0.83861(9) -0.1290(3) 0.56581(7) 0.0336(3) Uani 1 1 d . . . . .
H4A H 0.7875 -0.2106 0.5470 0.050 Uiso 1 1 calc GR . . . .
H4B H 0.8389 -0.0499 0.6082 0.050 Uiso 1 1 calc GR . . . .
H4C H 0.8824 -0.2436 0.5750 0.050 Uiso 1 1 calc GR . . . .
C5 C 0.92960(8) 0.1829(3) 0.54326(8) 0.0352(3) Uani 1 1 d . . . . .
H5A H 0.9305 0.2616 0.5858 0.053 Uiso 1 1 calc GR . . . .
H5B H 0.9359 0.3004 0.5103 0.053 Uiso 1 1 calc GR . . . .
H5C H 0.9735 0.0688 0.5519 0.053 Uiso 1 1 calc GR . . . .
C6 C 0.84638(8) -0.0719(2) 0.44830(7) 0.0273(3) Uani 1 1 d . . . . .
H6A H 0.8853 -0.2033 0.4577 0.033 Uiso 1 1 calc R . . . .
H6B H 0.7923 -0.1386 0.4279 0.033 Uiso 1 1 calc R . . . .
C7 C 0.84969(8) -0.0112(2) 0.33632(7) 0.0265(3) Uani 1 1 d . . . . .
H7A H 0.7940 -0.0696 0.3203 0.032 Uiso 1 1 calc R . . . .
H7B H 0.8860 -0.1463 0.3381 0.032 Uiso 1 1 calc R . . . .
C8 C 0.86294(8) 0.1741(2) 0.28694(7) 0.0269(3) Uani 1 1 d . . . . .
C9 C 0.94856(9) 0.2708(3) 0.31176(9) 0.0377(3) Uani 1 1 d . . . . .
H9A H 0.9563 0.3883 0.2794 0.057 Uiso 1 1 calc GR . . . .
H9B H 0.9867 0.1414 0.3153 0.057 Uiso 1 1 calc GR . . . .
H9C H 0.9574 0.3444 0.3564 0.057 Uiso 1 1 calc GR . . . .
C10 C 0.84789(9) 0.0572(3) 0.21723(7) 0.0365(3) Uani 1 1 d . . . . .
H10A H 0.7932 -0.0049 0.2022 0.055 Uiso 1 1 calc GR . . . .
H10B H 0.8860 -0.0721 0.2206 0.055 Uiso 1 1 calc GR . . . .
H10C H 0.8548 0.1738 0.1843 0.055 Uiso 1 1 calc GR . . . .
C11 C 0.80559(8) 0.3795(2) 0.28250(7) 0.0263(3) Uani 1 1 d . . . . .
H11A H 0.8131 0.4477 0.3282 0.032 Uiso 1 1 calc R . . . .
H11B H 0.8163 0.5040 0.2526 0.032 Uiso 1 1 calc R . . . .
C12 C 0.66903(7) 0.4558(2) 0.26296(7) 0.0247(3) Uani 1 1 d . . . . .
C13 C 0.64349(7) 0.6372(2) 0.20964(6) 0.0245(3) Uani 1 1 d . . . . .
C14 C 0.66012(8) 0.6069(3) 0.14766(7) 0.0283(3) Uani 1 1 d . . . . .
H14 H 0.6884 0.4710 0.1408 0.034 Uiso 1 1 calc R . . . .
C15 C 0.63570(9) 0.7733(3) 0.09610(7) 0.0319(3) Uani 1 1 d . . . . .
H15 H 0.6478 0.7509 0.0545 0.038 Uiso 1 1 calc R . . . .
C16 C 0.59385(8) 0.9715(3) 0.10518(7) 0.0331(3) Uani 1 1 d . . . . .
H16 H 0.5764 1.0839 0.0697 0.040 Uiso 1 1 calc R . . . .
C17 C 0.57751(8) 1.0049(2) 0.16652(7) 0.0315(3) Uani 1 1 d . . . . .
H17 H 0.5488 1.1406 0.1730 0.038 Uiso 1 1 calc R . . . .
C18 C 0.60281(8) 0.8411(2) 0.21847(7) 0.0287(3) Uani 1 1 d . . . . .
H18 H 0.5923 0.8678 0.2606 0.034 Uiso 1 1 calc R . . . .
C19 C 0.63798(8) 0.4284(2) 0.31462(7) 0.0278(3) Uani 1 1 d . . . . .
H19 H 0.5981 0.5349 0.3193 0.033 Uiso 1 1 calc R . . . .


_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 1.4364(10) . ?
S1 O2 1.5775(9) . ?
S1 N1 1.5161(12) . ?
S1 C1 1.7595(15) . ?
O2 C2 1.4632(16) . ?
O3 C6 1.4137(16) . ?
O3 C7 1.4242(16) . ?
O4 C11 1.4296(15) . ?
O4 C12 1.3857(15) . ?
N1 C19 1.4042(17) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.5237(18) . ?
C3 C4 1.5328(18) . ?
C3 C5 1.5354(18) . ?
C3 C6 1.5279(18) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.5273(18) . ?
C8 C9 1.5345(19) . ?
C8 C10 1.5321(19) . ?
C8 C11 1.5229(18) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.4752(18) . ?
C12 C19 1.3386(19) . ?
C13 C14 1.4007(18) . ?
C13 C18 1.3979(19) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(2) . ?
C18 H18 0.9500 . ?
C19 H19 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 O2 111.35(6) . . ?
O1 S1 N1 119.40(6) . . ?
O1 S1 C1 109.39(7) . . ?
O2 S1 C1 96.11(6) . . ?
N1 S1 O2 105.82(6) . . ?
N1 S1 C1 112.23(7) . . ?
C2 O2 S1 116.74(8) . . ?
C6 O3 C7 111.73(10) . . ?
C12 O4 C11 112.70(10) . . ?
C19 N1 S1 118.99(10) . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 H2A 109.9 . . ?
O2 C2 H2B 109.9 . . ?
O2 C2 C3 109.00(10) . . ?
H2A C2 H2B 108.3 . . ?
C3 C2 H2A 109.9 . . ?
C3 C2 H2B 109.9 . . ?
C2 C3 C4 110.38(11) . . ?
C2 C3 C5 107.06(11) . . ?
C2 C3 C6 110.04(11) . . ?
C4 C3 C5 110.04(12) . . ?
C6 C3 C4 108.55(11) . . ?
C6 C3 C5 110.77(11) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O3 C6 C3 109.89(10) . . ?
O3 C6 H6A 109.7 . . ?
O3 C6 H6B 109.7 . . ?
C3 C6 H6A 109.7 . . ?
C3 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
O3 C7 H7A 109.7 . . ?
O3 C7 H7B 109.7 . . ?
O3 C7 C8 110.03(10) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
C7 C8 C9 110.44(12) . . ?
C7 C8 C10 107.92(11) . . ?
C10 C8 C9 110.36(12) . . ?
C11 C8 C7 109.88(10) . . ?
C11 C8 C9 107.93(11) . . ?
C11 C8 C10 110.30(11) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O4 C11 C8 108.68(10) . . ?
O4 C11 H11A 110.0 . . ?
O4 C11 H11B 110.0 . . ?
C8 C11 H11A 110.0 . . ?
C8 C11 H11B 110.0 . . ?
H11A C11 H11B 108.3 . . ?
O4 C12 C13 116.50(11) . . ?
C19 C12 O4 118.77(12) . . ?
C19 C12 C13 124.59(12) . . ?
C14 C13 C12 119.59(12) . . ?
C18 C13 C12 122.34(12) . . ?
C18 C13 C14 118.08(12) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.85(13) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.26(13) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.53(13) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.39(13) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 119.6 . . ?
C17 C18 C13 120.86(13) . . ?
C17 C18 H18 119.6 . . ?
N1 C19 H19 119.3 . . ?
C12 C19 N1 121.31(12) . . ?
C12 C19 H19 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
S1 O2 C2 C3 -142.06(9) . . . . ?
S1 N1 C19 C12 169.81(11) . . . . ?
O1 S1 O2 C2 -67.63(10) . . . . ?
O1 S1 N1 C19 -23.24(15) . . . . ?
O2 S1 N1 C19 -149.68(11) . . . . ?
O2 C2 C3 C4 -53.30(15) . . . . ?
O2 C2 C3 C5 -173.07(11) . . . . ?
O2 C2 C3 C6 66.48(14) . . . . ?
O3 C7 C8 C9 58.12(14) . . . . ?
O3 C7 C8 C10 178.84(10) . . . . ?
O3 C7 C8 C11 -60.84(14) . . . . ?
O4 C12 C13 C14 15.91(17) . . . . ?
O4 C12 C13 C18 -164.09(12) . . . . ?
O4 C12 C19 N1 1.9(2) . . . . ?
N1 S1 O2 C2 63.55(10) . . . . ?
C1 S1 O2 C2 178.76(10) . . . . ?
C1 S1 N1 C19 106.71(12) . . . . ?
C2 C3 C6 O3 65.19(13) . . . . ?
C4 C3 C6 O3 -173.91(11) . . . . ?
C5 C3 C6 O3 -52.99(15) . . . . ?
C6 O3 C7 C8 174.98(10) . . . . ?
C7 O3 C6 C3 -170.43(10) . . . . ?
C7 C8 C11 O4 -62.98(13) . . . . ?
C9 C8 C11 O4 176.53(11) . . . . ?
C10 C8 C11 O4 55.89(14) . . . . ?
C11 O4 C12 C13 85.16(13) . . . . ?
C11 O4 C12 C19 -98.93(14) . . . . ?
C12 O4 C11 C8 167.10(10) . . . . ?
C12 C13 C14 C15 179.02(12) . . . . ?
C12 C13 C18 C17 -178.04(12) . . . . ?
C13 C12 C19 N1 177.44(12) . . . . ?
C13 C14 C15 C16 -0.5(2) . . . . ?
C14 C13 C18 C17 1.96(19) . . . . ?
C14 C15 C16 C17 1.0(2) . . . . ?
C15 C16 C17 C18 0.0(2) . . . . ?
C16 C17 C18 C13 -1.5(2) . . . . ?
C18 C13 C14 C15 -0.98(19) . . . . ?
C19 C12 C13 C14 -159.73(13) . . . . ?
C19 C12 C13 C18 20.3(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.502
_oxdiff_exptl_absorpt_empirical_full_min 0.358
####################################################################### 
# 
# 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_agi-57-3-1
_database_code_depnum_ccdc_archive 'CCDC 1443620'
_audit_update_record             
;
2015-12-21 deposited with the CCDC.
2017-06-07 downloaded from the CCDC.
;
_audit_creation_date             2014-02-10
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.01.22 svn.r2872 for OlexSys, GUI svn.r4747)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H42 N2 O7 S'
_chemical_formula_sum            'C32 H42 N2 O7 S'
_chemical_formula_weight         598.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H42 N2 O7 S1'
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                   9.20537(16)
_cell_length_b                   23.7526(5)
_cell_length_c                   14.5525(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.7036(16)
_cell_angle_gamma                90
_cell_volume                     3178.39(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7429
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      72.4190
_cell_measurement_theta_min      3.6760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.302
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.3563
_exptl_crystal_size_mid          0.2427
_exptl_crystal_size_min          0.1806
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12141
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.460
_diffrn_reflns_theta_min         3.565
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4679
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0067897000
_diffrn_orient_matrix_UB_12      -0.0584265000
_diffrn_orient_matrix_UB_13      -0.0459773000
_diffrn_orient_matrix_UB_21      0.0369149000
_diffrn_orient_matrix_UB_22      0.0268331000
_diffrn_orient_matrix_UB_23      -0.0924135000
_diffrn_orient_matrix_UB_31      0.1632607000
_diffrn_orient_matrix_UB_32      -0.0084919000
_diffrn_orient_matrix_UB_33      0.0241488000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5743
_reflns_number_total             6139
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         6139
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0481
_refine_ls_restrained_S_all      1.024
_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)+(0.0504P)²+2.2533P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1196
_refine_special_details          
;
The geometry os the isoindole group is ill-defined, due to a disorder 
affecting this group. This disorder seems to be partly due to a libration
 around an axis pasing throught N32 and the center of  C36-C37, as  reflected
 on  the large ellipsoids of O1 and O2
.The combination of this with a rotation around an axis perpendicular 
to the ring and passing throught N32 may also explain the large
 displacement parameters of  C36 C37.


;
_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. Rigid body (RIGU) restrains
 C40
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C8(H8A,H8B), C22(H22A,H22B), C6(H6A,H6B), C12(H12A,H12B),
 C18(H18A,H18B), C3(H3A,H3B)
3.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C36(H36), C26(H26), C35(H35), C37(H37), C38(H38), C24(H24),
 C25(H25), C28(H28), C21(H21)
3.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C16(H16A,H16B,H16C), C5(H5A,H5B,H5C), C17(H17A,H17B,
 H17C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 1.02179(4) 0.66386(2) 0.36716(3) 0.03136(12) Uani 1 1 d . . . . .
O7 O 0.78979(14) 0.57598(6) 0.03916(9) 0.0398(3) Uani 1 1 d . . . . .
O1 O 0.5317(4) 0.65451(8) 0.47718(16) 0.1307(14) Uani 1 1 d . . . . .
O2 O 0.4930(3) 0.52915(10) 0.24473(13) 0.1132(11) Uani 1 1 d . . . . .
O30 O 1.00813(15) 0.63041(6) 0.44841(9) 0.0437(3) Uani 1 1 d . . . . .
O19 O 0.60692(13) 0.67528(6) 0.24820(9) 0.0376(3) Uani 1 1 d . . . . .
O29 O 1.16026(13) 0.66905(6) 0.32781(10) 0.0409(3) Uani 1 1 d . . . . .
O13 O 0.52816(15) 0.67025(5) 0.03044(9) 0.0392(3) Uani 1 1 d . . . . .
N32 N 0.53098(15) 0.60156(6) 0.34588(10) 0.0298(3) Uani 1 1 d . . . . .
N2 N 0.90582(15) 0.64010(6) 0.28777(10) 0.0288(3) Uani 1 1 d . . . . .
C31 C 1.0862(2) 0.57897(11) 0.08126(15) 0.0509(5) Uani 1 1 d . . . . .
H31A H 1.1010 0.5417 0.0542 0.076 Uiso 1 1 calc GR . . . .
H31B H 1.1791 0.5933 0.1072 0.076 Uiso 1 1 calc GR . . . .
H31C H 1.0479 0.6048 0.0336 0.076 Uiso 1 1 calc GR . . . .
C16 C 0.4773(2) 0.78522(9) 0.19988(14) 0.0408(4) Uani 1 1 d . . . . .
H16A H 0.4058 0.7909 0.2468 0.061 Uiso 1 1 calc GR . . . .
H16B H 0.4722 0.8166 0.1562 0.061 Uiso 1 1 calc GR . . . .
H16C H 0.5751 0.7834 0.2295 0.061 Uiso 1 1 calc GR . . . .
C27 C 0.9064(2) 0.81524(9) 0.17357(15) 0.0437(5) Uani 1 1 d . . . . .
H27 H 0.8452 0.8146 0.1191 0.052 Uiso 1 1 calc R . . . .
C9 C 0.6055(2) 0.60006(8) -0.07496(12) 0.0338(4) Uani 1 1 d . . . . .
C14 C 0.5500(2) 0.72354(7) 0.07184(12) 0.0336(4) Uani 1 1 d . . . . .
H14A H 0.5330 0.7536 0.0254 0.040 Uiso 1 1 calc R . . . .
H14B H 0.6514 0.7267 0.0972 0.040 Uiso 1 1 calc R . . . .
C36 C 0.2176(3) 0.51787(12) 0.5421(2) 0.0738(10) Uani 1 1 d . . . . .
H36 H 0.1609 0.5130 0.5944 0.089 Uiso 1 1 calc R . . . .
C4 C 0.97749(19) 0.57429(8) 0.15767(13) 0.0350(4) Uani 1 1 d . . . . .
C8 C 0.64784(19) 0.56117(8) 0.00531(13) 0.0344(4) Uani 1 1 d . . . . .
H8A H 0.5780 0.5653 0.0546 0.041 Uiso 1 1 calc R . . . .
H8B H 0.6462 0.5215 -0.0155 0.041 Uiso 1 1 calc R . . . .
C34 C 0.3841(2) 0.57022(8) 0.45879(16) 0.0449(5) Uani 1 1 d . . . . .
C26 C 1.0133(2) 0.85567(10) 0.18417(16) 0.0485(5) Uani 1 1 d . . . . .
H26 H 1.0258 0.8829 0.1373 0.058 Uiso 1 1 calc R . . . .
C22 C 0.9575(2) 0.73259(8) 0.39526(13) 0.0387(4) Uani 1 1 d . . . . .
H22A H 0.8528 0.7301 0.4074 0.046 Uiso 1 1 calc R . . . .
H22B H 1.0094 0.7454 0.4526 0.046 Uiso 1 1 calc R . . . .
C35 C 0.3046(4) 0.56478(11) 0.5363(2) 0.0837(11) Uani 1 1 d . . . . .
H35 H 0.3096 0.5923 0.5838 0.100 Uiso 1 1 calc R . . . .
C40 C 0.4712(3) 0.55031(10) 0.31683(13) 0.0491(6) Uani 1 1 d . . . . .
C33 C 0.4870(3) 0.61510(9) 0.43396(16) 0.0544(6) Uani 1 1 d . . . . .
C37 C 0.2111(2) 0.47833(13) 0.47456(19) 0.0659(8) Uani 1 1 d . . . . .
H37 H 0.1507 0.4463 0.4807 0.079 Uiso 1 1 calc R . . . .
C38 C 0.2911(3) 0.48404(13) 0.39703(16) 0.0692(9) Uani 1 1 d . . . . .
H38 H 0.2866 0.4565 0.3497 0.083 Uiso 1 1 calc R . . . .
C24 C 1.0851(2) 0.81663(9) 0.33133(15) 0.0449(5) Uani 1 1 d . . . . .
H24 H 1.1474 0.8173 0.3853 0.054 Uiso 1 1 calc R . . . .
C25 C 1.1020(2) 0.85640(10) 0.26324(18) 0.0525(6) Uani 1 1 d . . . . .
H25 H 1.1752 0.8844 0.2710 0.063 Uiso 1 1 calc R . . . .
C15 C 0.44443(19) 0.73024(8) 0.14881(12) 0.0324(4) Uani 1 1 d . . . . .
C5 C 1.0434(2) 0.53786(10) 0.23537(15) 0.0477(5) Uani 1 1 d . . . . .
H5A H 0.9725 0.5331 0.2829 0.072 Uiso 1 1 calc GR . . . .
H5B H 1.1309 0.5562 0.2621 0.072 Uiso 1 1 calc GR . . . .
H5C H 1.0691 0.5009 0.2109 0.072 Uiso 1 1 calc GR . . . .
C17 C 0.2873(2) 0.73180(9) 0.10816(15) 0.0443(5) Uani 1 1 d . . . . .
H17A H 0.2665 0.6970 0.0739 0.066 Uiso 1 1 calc GR . . . .
H17B H 0.2752 0.7641 0.0667 0.066 Uiso 1 1 calc GR . . . .
H17C H 0.2200 0.7353 0.1581 0.066 Uiso 1 1 calc GR . . . .
C39 C 0.3776(2) 0.53121(9) 0.39087(13) 0.0415(5) Uani 1 1 d . . . . .
C28 C 0.8877(2) 0.77574(8) 0.24158(13) 0.0372(4) Uani 1 1 d . . . . .
H28 H 0.8129 0.7483 0.2339 0.045 Uiso 1 1 calc R . . . .
C6 C 0.8391(2) 0.54583(8) 0.11852(12) 0.0349(4) Uani 1 1 d . . . . .
H6A H 0.8596 0.5062 0.1023 0.042 Uiso 1 1 calc R . . . .
H6B H 0.7636 0.5461 0.1648 0.042 Uiso 1 1 calc R . . . .
C10 C 0.7058(2) 0.59095(9) -0.15398(14) 0.0423(4) Uani 1 1 d . . . . .
H10A H 0.6778 0.6165 -0.2047 0.063 Uiso 1 1 calc GR . . . .
H10B H 0.6975 0.5519 -0.1753 0.063 Uiso 1 1 calc GR . . . .
H10C H 0.8065 0.5986 -0.1327 0.063 Uiso 1 1 calc GR . . . .
C11 C 0.4476(2) 0.58757(9) -0.10664(15) 0.0445(5) Uani 1 1 d . . . . .
H11A H 0.3839 0.5944 -0.0557 0.067 Uiso 1 1 calc GR . . . .
H11B H 0.4390 0.5482 -0.1260 0.067 Uiso 1 1 calc GR . . . .
H11C H 0.4189 0.6122 -0.1584 0.067 Uiso 1 1 calc GR . . . .
C20 C 0.64336(18) 0.63142(7) 0.30252(11) 0.0265(3) Uani 1 1 d . . . . .
C12 C 0.6193(2) 0.66122(8) -0.04374(13) 0.0355(4) Uani 1 1 d . . . . .
H12A H 0.7215 0.6695 -0.0241 0.043 Uiso 1 1 calc R . . . .
H12B H 0.5906 0.6867 -0.0953 0.043 Uiso 1 1 calc R . . . .
C21 C 0.77887(18) 0.61511(7) 0.32197(11) 0.0284(3) Uani 1 1 d . . . . .
H21 H 0.7925 0.5839 0.3624 0.034 Uiso 1 1 calc R . . . .
C18 C 0.45618(18) 0.68012(8) 0.21374(13) 0.0343(4) Uani 1 1 d . . . . .
H18A H 0.3918 0.6856 0.2656 0.041 Uiso 1 1 calc R . . . .
H18B H 0.4259 0.6453 0.1807 0.041 Uiso 1 1 calc R . . . .
C23 C 0.9775(2) 0.77574(8) 0.32133(13) 0.0348(4) Uani 1 1 d . . . . .
C3 C 0.94358(19) 0.63472(8) 0.19055(11) 0.0314(4) Uani 1 1 d . . . . .
H3A H 1.0294 0.6587 0.1807 0.038 Uiso 1 1 calc R . . . .
H3B H 0.8618 0.6497 0.1513 0.038 Uiso 1 1 calc R . . . .


_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 O30 1.4349(14) . ?
S1 O29 1.4271(13) . ?
S1 N2 1.6360(14) . ?
S1 C22 1.790(2) . ?
O7 C8 1.419(2) . ?
O7 C6 1.415(2) . ?
O1 C33 1.190(3) . ?
O2 C40 1.189(3) . ?
O19 C20 1.341(2) . ?
O19 C18 1.458(2) . ?
O13 C14 1.412(2) . ?
O13 C12 1.414(2) . ?
N32 C40 1.393(3) . ?
N32 C33 1.400(2) . ?
N32 C20 1.426(2) . ?
N2 C21 1.421(2) . ?
N2 C3 1.478(2) . ?
C31 C4 1.535(3) . ?
C16 C15 1.526(3) . ?
C27 C26 1.379(3) . ?
C27 C28 1.381(3) . ?
C9 C8 1.525(3) . ?
C9 C10 1.524(3) . ?
C9 C11 1.533(3) . ?
C9 C12 1.526(3) . ?
C14 C15 1.525(2) . ?
C36 C35 1.377(4) . ?
C36 C37 1.358(4) . ?
C4 C5 1.527(3) . ?
C4 C6 1.529(3) . ?
C4 C3 1.549(3) . ?
C34 C35 1.380(3) . ?
C34 C33 1.482(3) . ?
C34 C39 1.354(3) . ?
C26 C25 1.379(3) . ?
C22 C23 1.503(3) . ?
C40 C39 1.482(3) . ?
C37 C38 1.382(4) . ?
C38 C39 1.380(3) . ?
C24 C25 1.383(3) . ?
C24 C23 1.390(3) . ?
C15 C17 1.537(2) . ?
C15 C18 1.521(2) . ?
C28 C23 1.393(3) . ?
C20 C21 1.324(2) . ?

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
O30 S1 N2 108.13(8) . . ?
O30 S1 C22 105.90(9) . . ?
O29 S1 O30 119.54(9) . . ?
O29 S1 N2 108.17(8) . . ?
O29 S1 C22 108.91(9) . . ?
N2 S1 C22 105.31(8) . . ?
C6 O7 C8 114.36(14) . . ?
C20 O19 C18 118.15(13) . . ?
C14 O13 C12 112.58(14) . . ?
C40 N32 C33 110.58(16) . . ?
C40 N32 C20 125.78(15) . . ?
C33 N32 C20 122.56(16) . . ?
C21 N2 S1 114.63(11) . . ?
C21 N2 C3 122.23(14) . . ?
C3 N2 S1 122.04(11) . . ?
C26 C27 C28 120.38(19) . . ?
C8 C9 C11 108.51(16) . . ?
C8 C9 C12 109.50(15) . . ?
C10 C9 C8 110.48(16) . . ?
C10 C9 C11 110.20(16) . . ?
C10 C9 C12 108.37(16) . . ?
C12 C9 C11 109.77(16) . . ?
O13 C14 C15 108.91(14) . . ?
C37 C36 C35 121.4(2) . . ?
C31 C4 C3 107.72(17) . . ?
C5 C4 C31 109.13(17) . . ?
C5 C4 C6 108.70(17) . . ?
C5 C4 C3 112.04(15) . . ?
C6 C4 C31 108.81(16) . . ?
C6 C4 C3 110.38(15) . . ?
O7 C8 C9 108.28(14) . . ?
C35 C34 C33 129.5(2) . . ?
C39 C34 C35 121.7(2) . . ?
C39 C34 C33 108.72(17) . . ?
C27 C26 C25 119.6(2) . . ?
C23 C22 S1 113.89(13) . . ?
C36 C35 C34 117.3(3) . . ?
O2 C40 N32 123.81(19) . . ?
O2 C40 C39 129.8(2) . . ?
N32 C40 C39 106.36(17) . . ?
O1 C33 N32 123.8(2) . . ?
O1 C33 C34 130.2(2) . . ?
N32 C33 C34 105.89(19) . . ?
C36 C37 C38 121.0(2) . . ?
C39 C38 C37 117.6(3) . . ?
C25 C24 C23 120.40(19) . . ?
C26 C25 C24 120.5(2) . . ?
C16 C15 C17 109.17(16) . . ?
C14 C15 C16 109.17(15) . . ?
C14 C15 C17 109.90(16) . . ?
C18 C15 C16 111.15(16) . . ?
C18 C15 C14 110.21(14) . . ?
C18 C15 C17 107.22(15) . . ?
C34 C39 C40 108.30(17) . . ?
C34 C39 C38 120.9(2) . . ?
C38 C39 C40 130.8(2) . . ?
C27 C28 C23 120.54(18) . . ?
O7 C6 C4 108.05(15) . . ?
O19 C20 N32 118.74(14) . . ?
C21 C20 O19 124.09(15) . . ?
C21 C20 N32 117.11(15) . . ?
O13 C12 C9 109.13(15) . . ?
C20 C21 N2 125.79(16) . . ?
O19 C18 C15 108.31(14) . . ?
C24 C23 C22 120.82(18) . . ?
C24 C23 C28 118.64(18) . . ?
C28 C23 C22 120.53(17) . . ?
N2 C3 C4 115.81(14) . . ?

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
S1 N2 C21 C20 121.30(17) . . . . ?
S1 N2 C3 C4 103.06(16) . . . . ?
S1 C22 C23 C24 -105.66(19) . . . . ?
S1 C22 C23 C28 74.8(2) . . . . ?
O2 C40 C39 C34 -178.1(3) . . . . ?
O2 C40 C39 C38 0.3(5) . . . . ?
O30 S1 N2 C21 29.11(15) . . . . ?
O30 S1 N2 C3 -139.15(14) . . . . ?
O30 S1 C22 C23 174.02(13) . . . . ?
O19 C20 C21 N2 -1.3(3) . . . . ?
O29 S1 N2 C21 159.92(12) . . . . ?
O29 S1 N2 C3 -8.34(16) . . . . ?
O29 S1 C22 C23 44.27(16) . . . . ?
O13 C14 C15 C16 174.54(15) . . . . ?
O13 C14 C15 C17 -65.75(19) . . . . ?
O13 C14 C15 C18 52.20(19) . . . . ?
N32 C40 C39 C34 0.2(2) . . . . ?
N32 C40 C39 C38 178.5(2) . . . . ?
N32 C20 C21 N2 -178.45(15) . . . . ?
N2 S1 C22 C23 -71.55(15) . . . . ?
C31 C4 C6 O7 -53.7(2) . . . . ?
C31 C4 C3 N2 -150.39(16) . . . . ?
C16 C15 C18 O19 -64.79(19) . . . . ?
C27 C26 C25 C24 0.6(4) . . . . ?
C27 C28 C23 C22 -179.79(18) . . . . ?
C27 C28 C23 C24 0.7(3) . . . . ?
C14 O13 C12 C9 171.57(15) . . . . ?
C14 C15 C18 O19 56.4(2) . . . . ?
C36 C37 C38 C39 0.1(4) . . . . ?
C8 O7 C6 C4 -168.59(15) . . . . ?
C8 C9 C12 O13 -58.7(2) . . . . ?
C26 C27 C28 C23 -0.7(3) . . . . ?
C22 S1 N2 C21 -83.75(14) . . . . ?
C22 S1 N2 C3 107.98(14) . . . . ?
C35 C36 C37 C38 -0.5(4) . . . . ?
C35 C34 C33 O1 5.5(5) . . . . ?
C35 C34 C33 N32 -176.8(3) . . . . ?
C35 C34 C39 C40 178.2(2) . . . . ?
C35 C34 C39 C38 -0.4(4) . . . . ?
C40 N32 C33 O1 174.0(3) . . . . ?
C40 N32 C33 C34 -3.8(3) . . . . ?
C40 N32 C20 O19 100.9(2) . . . . ?
C40 N32 C20 C21 -81.8(2) . . . . ?
C33 N32 C40 O2 -179.3(3) . . . . ?
C33 N32 C40 C39 2.4(2) . . . . ?
C33 N32 C20 O19 -92.1(2) . . . . ?
C33 N32 C20 C21 85.1(2) . . . . ?
C33 C34 C35 C36 -179.2(3) . . . . ?
C33 C34 C39 C40 -2.5(3) . . . . ?
C33 C34 C39 C38 179.0(2) . . . . ?
C37 C36 C35 C34 0.5(5) . . . . ?
C37 C38 C39 C34 0.3(4) . . . . ?
C37 C38 C39 C40 -177.8(2) . . . . ?
C25 C24 C23 C22 -179.5(2) . . . . ?
C25 C24 C23 C28 0.0(3) . . . . ?
C5 C4 C6 O7 -172.42(15) . . . . ?
C5 C4 C3 N2 -30.4(2) . . . . ?
C17 C15 C18 O19 175.97(16) . . . . ?
C39 C34 C35 C36 0.0(4) . . . . ?
C39 C34 C33 O1 -173.8(4) . . . . ?
C39 C34 C33 N32 3.9(3) . . . . ?
C28 C27 C26 C25 0.1(3) . . . . ?
C6 O7 C8 C9 175.59(15) . . . . ?
C6 C4 C3 N2 90.94(18) . . . . ?
C10 C9 C8 O7 63.75(19) . . . . ?
C10 C9 C12 O13 -179.27(15) . . . . ?
C11 C9 C8 O7 -175.34(15) . . . . ?
C11 C9 C12 O13 60.3(2) . . . . ?
C20 O19 C18 C15 -175.93(15) . . . . ?
C20 N32 C40 O2 -11.0(4) . . . . ?
C20 N32 C40 C39 170.67(16) . . . . ?
C20 N32 C33 O1 5.3(4) . . . . ?
C20 N32 C33 C34 -172.54(16) . . . . ?
C12 O13 C14 C15 178.29(15) . . . . ?
C12 C9 C8 O7 -55.54(19) . . . . ?
C21 N2 C3 C4 -64.3(2) . . . . ?
C18 O19 C20 N32 -18.3(2) . . . . ?
C18 O19 C20 C21 164.68(17) . . . . ?
C23 C24 C25 C26 -0.6(4) . . . . ?
C3 N2 C21 C20 -70.5(2) . . . . ?
C3 C4 C6 O7 64.32(19) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 -1 0 0.0903 0.0008 -1.0002 0.0001 0.0584 -0.0268 0.0086
0 1 0 0.0903 -0.0008 1.0002 -0.0001 -0.0584 0.0268 -0.0086
1 0 0 0.1722 1.0005 0.0026 0.0017 -0.0070 0.0368 0.1634
-1 0 0 0.1722 -1.0005 -0.0026 -0.0017 0.0070 -0.0368 -0.1634
0 0 1 0.1360 -0.0008 -0.0000 1.0002 -0.0460 -0.0925 0.0240
0 1 1 0.0825 -0.0016 1.0002 1.0001 -0.1044 -0.0656 0.0154
0 -1 -1 0.1065 0.0016 -1.0002 -1.0001 0.1044 0.0656 -0.0154
0 1 -1 0.0754 0.0000 1.0002 -1.0003 -0.0124 0.1193 -0.0326

####################################################################### 
# 
# 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_ajgi543b
_database_code_depnum_ccdc_archive 'CCDC 1534815'
_audit_update_record             
;
2017-02-27 deposited with the CCDC.
2017-06-07 downloaded from the CCDC.
;
_audit_creation_date             2016-11-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H23 N O3 S'
_chemical_formula_sum            'C20 H23 N O3 S'
_chemical_formula_weight         357.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H23 N O3 S'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.0583(3)
_cell_length_b                   12.1489(3)
_cell_length_c                   13.6776(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.545(2)
_cell_angle_gamma                90
_cell_volume                     1817.14(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7501
_cell_measurement_temperature    180
_cell_measurement_theta_max      73.7180
_cell_measurement_theta_min      3.2470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.732
_exptl_absorpt_correction_T_max  0.832
_exptl_absorpt_correction_T_min  0.454
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.3132
1 0 -1 0.1806
0 -1 0 0.2808
-1 -1 1 0.2210
-1 0 1 0.2094
1 0 1 0.0541
-1 0 -1 0.0541

_exptl_crystal_size_max          0.595
_exptl_crystal_size_mid          0.422
_exptl_crystal_size_min          0.108
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0002 0.9991 0.0001 -0.0599 0.1084 -0.0272
1.0007 0.0017 -0.9994 -0.0368 0.0208 0.1620
-0.0002 -0.9991 -0.0001 0.0599 -0.1084 0.0272
-1.0009 -1.0008 0.9994 0.0966 -0.1292 -0.1348
-1.0007 -0.0017 0.9994 0.0368 -0.0208 -0.1620
1.0007 0.0057 0.9991 -0.1711 -0.0897 0.0151
-1.0007 -0.0057 -0.9991 0.1711 0.0897 -0.0151

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11597
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.588
_diffrn_reflns_theta_min         4.893
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      180
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4679
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  33.00   1.00    1.00    --  -37.56  57.00  30.00   99
  2  ω     81.00 122.00   1.00    1.00    --   37.56 178.00 120.00   41
  3  ω    106.00 169.00   1.00    1.50    --  110.40 111.00  60.00   63
  4  ω    103.00 176.00   1.00    1.50    --  110.40 110.00 165.00   73
  5  ω     82.00 146.00   1.00    1.50    --  110.40 -30.00 120.00   64
  6  ω     86.00 114.00   1.00    1.50    --  110.40-111.00   0.00   28
  7  ω     66.00 140.00   1.00    1.50    --  110.40 -30.00  60.00   74
  8  ω     89.00 171.00   1.00    1.50    --  110.40  45.00 -90.00   82
  9  ω     74.00 177.00   1.00    1.50    --  110.40  77.00-150.00  103
 10  ω     82.00 107.00   1.00    1.50    --  110.40 -94.00-180.00   25
 11  ω     45.00 102.00   1.00    1.50    --  110.40-111.00 -60.00   57
 12  ω     81.00 127.00   1.00    1.00    --   37.56-178.00 -90.00   46
 13  ω     34.00  65.00   1.00    1.50    --  110.40-111.00   0.00   31
 14  ω     31.00 134.00   1.00    1.50    --  110.40 -77.00 120.00  103
 15  ω     47.00 110.00   1.00    1.50    --  110.40-111.00 120.00   63
 16  ω    -86.00 -11.00   1.00    1.00    --  -37.56 -57.00 -60.00   75
 17  ω   -116.00 -10.00   1.00    1.00    --  -37.56 -57.00-150.00  106
 18  ω   -109.00 -41.00   1.00    1.00    --  -37.56 178.00-180.00   68
 19  ω     64.00 136.00   1.00    1.50    --  110.40 178.00  90.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1036406000
_diffrn_orient_matrix_UB_12      -0.0598918000
_diffrn_orient_matrix_UB_13      -0.0670902000
_diffrn_orient_matrix_UB_21      -0.0348633000
_diffrn_orient_matrix_UB_22      0.1085222000
_diffrn_orient_matrix_UB_23      -0.0555271000
_diffrn_orient_matrix_UB_31      0.0885722000
_diffrn_orient_matrix_UB_32      -0.0272127000
_diffrn_orient_matrix_UB_33      -0.0734682000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3360
_reflns_number_total             3592
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.29
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 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         0.364
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3592
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.040
_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)+(0.0653P)²+0.7398P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1141
_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:
 C13(H13A,H13B), C17(H17A,H17B), C18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C20(H20), C21(H21), C24(H24), C25(H25)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.23674(3) 0.66669(3) 0.77654(3) 0.02750(13) Uani 1 1 d . . . . .
O2 O 0.23282(11) 0.77975(10) 0.80518(9) 0.0370(3) Uani 1 1 d . . . . .
O3 O 0.14069(10) 0.59363(10) 0.79358(9) 0.0358(3) Uani 1 1 d . . . . .
O12 O 0.15083(11) 0.59646(10) 0.43208(9) 0.0376(3) Uani 1 1 d . . . . .
N4 N 0.23617(12) 0.66391(10) 0.65604(10) 0.0273(3) Uani 1 1 d . . . . .
C5 C 0.32439(13) 0.72153(12) 0.60928(12) 0.0271(3) Uani 1 1 d . . . . .
C6 C 0.38624(14) 0.81835(13) 0.63897(13) 0.0321(3) Uani 1 1 d . . . . .
H6 H 0.375115 0.854346 0.698652 0.039 Uiso 1 1 calc R . . . .
C7 C 0.46526(15) 0.86056(15) 0.57774(15) 0.0391(4) Uani 1 1 d . . . . .
H7 H 0.509068 0.926358 0.596460 0.047 Uiso 1 1 calc R . . . .
C8 C 0.48142(16) 0.80908(16) 0.49053(15) 0.0415(4) Uani 1 1 d . . . . .
H8 H 0.535537 0.839794 0.450049 0.050 Uiso 1 1 calc R . . . .
C9 C 0.41858(16) 0.71233(15) 0.46187(13) 0.0375(4) Uani 1 1 d . . . . .
H9 H 0.429330 0.676836 0.401874 0.045 Uiso 1 1 calc R . . . .
C10 C 0.34013(14) 0.66830(13) 0.52182(12) 0.0293(3) Uani 1 1 d . . . . .
C11 C 0.25660(14) 0.56917(13) 0.50487(12) 0.0291(3) Uani 1 1 d . . . . .
C13 C 0.15414(19) 0.52962(15) 0.34677(13) 0.0422(4) Uani 1 1 d . . . . .
H13A H 0.203572 0.565315 0.301012 0.051 Uiso 1 1 calc R . . . .
H13B H 0.070491 0.517186 0.311347 0.051 Uiso 1 1 calc R . . . .
C14 C 0.21184(17) 0.42189(14) 0.38474(13) 0.0364(4) Uani 1 1 d . . . . .
C15 C 0.2648(3) 0.3565(2) 0.30561(18) 0.0645(7) Uani 1 1 d . . . . .
H15A H 0.327384 0.400695 0.280089 0.097 Uiso 1 1 calc GR . . . .
H15B H 0.199376 0.338627 0.251449 0.097 Uiso 1 1 calc GR . . . .
H15C H 0.301627 0.288370 0.334541 0.097 Uiso 1 1 calc GR . . . .
C16 C 0.11999(19) 0.35171(16) 0.42975(16) 0.0462(5) Uani 1 1 d . . . . .
H16A H 0.162026 0.288364 0.463748 0.069 Uiso 1 1 calc GR . . . .
H16B H 0.056330 0.325745 0.377252 0.069 Uiso 1 1 calc GR . . . .
H16C H 0.082551 0.395903 0.477186 0.069 Uiso 1 1 calc GR . . . .
C17 C 0.31152(16) 0.46517(14) 0.46557(14) 0.0374(4) Uani 1 1 d . . . . .
H17A H 0.331249 0.410040 0.518854 0.045 Uiso 1 1 calc R . . . .
H17B H 0.386954 0.482927 0.437854 0.045 Uiso 1 1 calc R . . . .
C18 C 0.21341(16) 0.55558(13) 0.60599(12) 0.0334(4) Uani 1 1 d . . . . .
H18A H 0.125365 0.536799 0.597665 0.040 Uiso 1 1 calc R . . . .
H18B H 0.260211 0.496701 0.644842 0.040 Uiso 1 1 calc R . . . .
C19 C 0.37742(14) 0.61086(12) 0.82990(11) 0.0264(3) Uani 1 1 d . . . . .
C20 C 0.47418(15) 0.67934(12) 0.86721(12) 0.0289(3) Uani 1 1 d . . . . .
H20 H 0.463235 0.756884 0.867730 0.035 Uiso 1 1 calc R . . . .
C21 C 0.58621(15) 0.63374(14) 0.90348(12) 0.0315(3) Uani 1 1 d . . . . .
H21 H 0.651776 0.680385 0.930328 0.038 Uiso 1 1 calc R . . . .
C22 C 0.60464(14) 0.52025(14) 0.90133(12) 0.0304(3) Uani 1 1 d . . . . .
C23 C 0.72869(16) 0.47173(17) 0.93674(15) 0.0429(4) Uani 1 1 d . . . . .
H23A H 0.790648 0.510857 0.905820 0.064 Uiso 1 1 calc GR . . . .
H23B H 0.728830 0.393667 0.918694 0.064 Uiso 1 1 calc GR . . . .
H23C H 0.747343 0.479076 1.008758 0.064 Uiso 1 1 calc GR . . . .
C24 C 0.50642(15) 0.45311(13) 0.86499(13) 0.0336(4) Uani 1 1 d . . . . .
H24 H 0.517456 0.375581 0.864236 0.040 Uiso 1 1 calc R . . . .
C25 C 0.39301(15) 0.49706(13) 0.82993(13) 0.0317(3) Uani 1 1 d . . . . .
H25 H 0.326362 0.450178 0.806103 0.038 Uiso 1 1 calc R . . . .


_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 O2 1.4308(12) . ?
S1 O3 1.4296(12) . ?
S1 N4 1.6476(14) . ?
S1 C19 1.7537(16) . ?
O12 C11 1.4571(19) . ?
O12 C13 1.426(2) . ?
N4 C5 1.4270(19) . ?
N4 C18 1.4876(19) . ?
C5 C6 1.391(2) . ?
C5 C10 1.393(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.395(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.382(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(2) . ?
C10 C11 1.514(2) . ?
C11 C17 1.533(2) . ?
C11 C18 1.538(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.514(2) . ?
C14 C15 1.527(3) . ?
C14 C16 1.524(3) . ?
C14 C17 1.534(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.391(2) . ?
C19 C25 1.393(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.395(2) . ?
C22 C23 1.505(2) . ?
C22 C24 1.390(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.382(2) . ?
C25 H25 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
O2 S1 N4 107.32(7) . . ?
O2 S1 C19 108.57(7) . . ?
O3 S1 O2 119.86(7) . . ?
O3 S1 N4 104.94(7) . . ?
O3 S1 C19 109.07(7) . . ?
N4 S1 C19 106.24(7) . . ?
C13 O12 C11 108.29(12) . . ?
C5 N4 S1 122.48(11) . . ?
C5 N4 C18 107.93(12) . . ?
C18 N4 S1 116.99(10) . . ?
C6 C5 N4 128.56(15) . . ?
C6 C5 C10 121.64(15) . . ?
C10 C5 N4 109.76(13) . . ?
C5 C6 H6 121.3 . . ?
C5 C6 C7 117.41(16) . . ?
C7 C6 H6 121.3 . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.66(17) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.14(16) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.30(17) . . ?
C10 C9 H9 120.4 . . ?
C5 C10 C11 110.44(13) . . ?
C9 C10 C5 119.84(16) . . ?
C9 C10 C11 129.59(16) . . ?
O12 C11 C10 109.46(12) . . ?
O12 C11 C17 105.51(13) . . ?
O12 C11 C18 108.30(13) . . ?
C10 C11 C17 116.40(13) . . ?
C10 C11 C18 102.22(13) . . ?
C17 C11 C18 114.77(13) . . ?
O12 C13 H13A 110.6 . . ?
O12 C13 H13B 110.6 . . ?
O12 C13 C14 105.80(14) . . ?
H13A C13 H13B 108.7 . . ?
C14 C13 H13A 110.6 . . ?
C14 C13 H13B 110.6 . . ?
C13 C14 C15 113.13(16) . . ?
C13 C14 C16 110.49(16) . . ?
C13 C14 C17 99.91(14) . . ?
C15 C14 C17 112.26(17) . . ?
C16 C14 C15 110.13(17) . . ?
C16 C14 C17 110.57(15) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 C14 104.81(13) . . ?
C11 C17 H17A 110.8 . . ?
C11 C17 H17B 110.8 . . ?
C14 C17 H17A 110.8 . . ?
C14 C17 H17B 110.8 . . ?
H17A C17 H17B 108.9 . . ?
N4 C18 C11 105.37(13) . . ?
N4 C18 H18A 110.7 . . ?
N4 C18 H18B 110.7 . . ?
C11 C18 H18A 110.7 . . ?
C11 C18 H18B 110.7 . . ?
H18A C18 H18B 108.8 . . ?
C20 C19 S1 120.52(12) . . ?
C20 C19 C25 120.32(15) . . ?
C25 C19 S1 119.08(12) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.49(14) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.02(15) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C23 120.62(15) . . ?
C24 C22 C21 118.61(15) . . ?
C24 C22 C23 120.77(15) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24 119.4 . . ?
C25 C24 C22 121.20(15) . . ?
C25 C24 H24 119.4 . . ?
C19 C25 H25 120.3 . . ?
C24 C25 C19 119.31(15) . . ?
C24 C25 H25 120.3 . . ?

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
S1 N4 C5 C6 -29.7(2) . . . . ?
S1 N4 C5 C10 152.53(11) . . . . ?
S1 N4 C18 C11 -163.01(10) . . . . ?
S1 C19 C20 C21 -176.15(12) . . . . ?
S1 C19 C25 C24 175.08(13) . . . . ?
O2 S1 N4 C5 55.37(13) . . . . ?
O2 S1 N4 C18 -167.43(11) . . . . ?
O2 S1 C19 C20 -16.41(15) . . . . ?
O2 S1 C19 C25 166.81(13) . . . . ?
O3 S1 N4 C5 -176.09(11) . . . . ?
O3 S1 N4 C18 -38.89(13) . . . . ?
O3 S1 C19 C20 -148.63(13) . . . . ?
O3 S1 C19 C25 34.59(15) . . . . ?
O12 C11 C17 C14 -14.72(17) . . . . ?
O12 C11 C18 N4 -95.87(14) . . . . ?
O12 C13 C14 C15 -159.28(18) . . . . ?
O12 C13 C14 C16 76.73(19) . . . . ?
O12 C13 C14 C17 -39.76(18) . . . . ?
N4 S1 C19 C20 98.74(13) . . . . ?
N4 S1 C19 C25 -78.04(14) . . . . ?
N4 C5 C6 C7 -177.59(15) . . . . ?
N4 C5 C10 C9 177.57(14) . . . . ?
N4 C5 C10 C11 1.25(17) . . . . ?
C5 N4 C18 C11 -20.05(16) . . . . ?
C5 C6 C7 C8 0.4(3) . . . . ?
C5 C10 C11 O12 101.40(15) . . . . ?
C5 C10 C11 C17 -139.13(14) . . . . ?
C5 C10 C11 C18 -13.25(16) . . . . ?
C6 C5 C10 C9 -0.4(2) . . . . ?
C6 C5 C10 C11 -176.69(14) . . . . ?
C6 C7 C8 C9 -0.3(3) . . . . ?
C7 C8 C9 C10 -0.2(3) . . . . ?
C8 C9 C10 C5 0.5(2) . . . . ?
C8 C9 C10 C11 176.00(16) . . . . ?
C9 C10 C11 O12 -74.4(2) . . . . ?
C9 C10 C11 C17 45.0(2) . . . . ?
C9 C10 C11 C18 170.90(16) . . . . ?
C10 C5 C6 C7 -0.1(2) . . . . ?
C10 C11 C17 C14 -136.30(15) . . . . ?
C10 C11 C18 N4 19.63(15) . . . . ?
C11 O12 C13 C14 32.42(19) . . . . ?
C13 O12 C11 C10 115.41(15) . . . . ?
C13 O12 C11 C17 -10.57(17) . . . . ?
C13 O12 C11 C18 -133.91(14) . . . . ?
C13 C14 C17 C11 32.32(17) . . . . ?
C15 C14 C17 C11 152.47(16) . . . . ?
C16 C14 C17 C11 -84.11(17) . . . . ?
C17 C11 C18 N4 146.56(14) . . . . ?
C18 N4 C5 C6 -170.18(15) . . . . ?
C18 N4 C5 C10 12.05(17) . . . . ?
C18 C11 C17 C14 104.41(16) . . . . ?
C19 S1 N4 C5 -60.63(13) . . . . ?
C19 S1 N4 C18 76.58(12) . . . . ?
C19 C20 C21 C22 1.4(2) . . . . ?
C20 C19 C25 C24 -1.7(2) . . . . ?
C20 C21 C22 C23 177.16(15) . . . . ?
C20 C21 C22 C24 -2.2(3) . . . . ?
C21 C22 C24 C25 1.1(3) . . . . ?
C22 C24 C25 C19 0.8(3) . . . . ?
C23 C22 C24 C25 -178.30(16) . . . . ?
C25 C19 C20 C21 0.6(2) . . . . ?

_shelx_SHELXL_version_number     2016/6

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.791
_oxdiff_exptl_absorpt_empirical_full_min 0.460
####################################################################### 
# 
# 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_ajgi268-2-1
_database_code_depnum_ccdc_archive 'CCDC 1534814'
_audit_update_record             
;
2017-02-27 deposited with the CCDC.
2017-06-07 downloaded from the CCDC.
;
_audit_creation_date             2017-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H25 N O3 S'
_chemical_formula_sum            'C21 H25 N O3 S'
_chemical_formula_weight         371.48
_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      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                   10.6084(6)
_cell_length_b                   10.7200(5)
_cell_length_c                   10.8762(7)
_cell_angle_alpha                117.600(6)
_cell_angle_beta                 110.658(5)
_cell_angle_gamma                94.009(4)
_cell_volume                     984.19(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6022
_cell_measurement_temperature    179(2)
_cell_measurement_theta_max      72.8360
_cell_measurement_theta_min      4.6150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.617
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             396
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0528
0 0 -1 0.0528
0 -1 0 0.1528
1 0 0 0.0044
-1 0 0 0.0214
1 1 -2 0.0919
-1 -1 2 0.0919

_exptl_crystal_size_max          0.493
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.026
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0003 0.0004 0.9999 0.0408 -0.1182 -0.1261
0.0003 -0.0004 -0.9999 -0.0408 0.1182 0.1261
-0.0001 -1.0002 0.0013 -0.0038 0.1657 -0.0323
1.0011 -0.0004 -0.0007 0.1555 -0.0442 -0.0074
-1.0011 0.0004 0.0007 -0.1555 0.0442 0.0074
1.0018 0.9990 -2.0018 0.0777 0.0264 0.2772
-1.0018 -0.9990 2.0018 -0.0777 -0.0264 -0.2772

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14460
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.301
_diffrn_reflns_theta_min         4.642
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4679
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9825
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    135.00 161.00   1.00    7.50    --  109.75  61.00 -60.00   26
  2  ω    117.00 178.00   1.00    7.50    --  109.75  77.00-150.00   61
  3  ω    116.00 144.00   1.00    2.00    --   60.00  77.00-118.63   28
  4  ω     98.00 139.00   1.00    2.00    --   60.00  69.00 -50.26   41
  5  ω    102.00 151.00   1.00    2.00    --   68.00  75.00 -21.05   49
  6  ω    109.00 135.00   1.00    7.50    --  109.75  77.00-120.00   26
  7  ω     82.00 172.00   1.00    7.50    --  109.75  61.00 -90.00   90
  8  ω     74.00 176.00   1.00    7.50    --  109.75  77.00-180.00  102
  9  ω     79.00 125.00   1.00    7.50    --  109.75  61.00 -60.00   46
 10  ω     79.00 107.00   1.00    7.50    --  109.75  61.00-120.00   28
 11  ω     74.00 100.00   1.00    7.50    --  109.75  77.00 -90.00   26
 12  ω     74.00 100.00   1.00    7.50    --  109.75  77.00-120.00   26
 13  ω     74.00 100.00   1.00    7.50    --  109.75  77.00-150.00   26
 14  ω     68.00 151.00   1.00    2.00    --   68.00  76.00-151.04   83
 15  ω     77.00 153.00   1.00    7.50    --  109.75  61.00   0.00   76
 16  ω    113.00 177.00   1.00    7.50    --  109.75  77.00 120.00   64
 17  ω    113.00 145.00   1.00    7.50    --  109.75  77.00 150.00   32
 18  ω     94.00 127.00   1.00    2.00    --   64.00  76.00 179.27   33
 19  ω     78.00 108.00   1.00    7.50    --  109.75  61.00 150.00   30
 20  ω     74.00  99.00   1.00    7.50    --  109.75  77.00 120.00   25
 21  ω     74.00 148.00   1.00    7.50    --  109.75  77.00  90.00   74
 22  ω     78.00 103.00   1.00    7.50    --  109.75  61.00  60.00   25
 23  ω     75.00 177.00   1.00    7.50    --  109.75  77.00  60.00  102
 24  ω     74.00 174.00   1.00    7.50    --  109.75  77.00  30.00  100
 25  ω     77.00 108.00   1.00    7.50    --  109.75  77.00 150.00   31
 26  ω     49.00  81.00   1.00    7.50    --   84.00  66.00  47.84   32
 27  ω     77.00 103.00   1.00    7.50    --  109.75  61.00  30.00   26
 28  ω     77.00 178.00   1.00    7.50    --  109.75  61.00 -30.00  101
 29  ω     74.00 100.00   1.00    7.50    --  109.75  77.00 -30.00   26
 30  ω     34.00  64.00   1.00    2.00    --   68.00  76.00-151.04   30
 31  ω     27.00  66.00   1.00    2.00    --   60.00  77.00-118.63   39
 32  ω     25.00  56.00   1.00    2.00    --   60.00  69.00 -50.26   31
 33  ω     32.00  75.00   1.00    2.00    --   68.00  75.00 -21.05   43
 34  ω     26.00  55.00   1.00    2.00    --   60.00  76.00  32.62   29
 35  ω     20.00  45.00   1.00    2.00    --   56.00  79.00 106.09   25
 36  ω     29.00  71.00   1.00    2.00    --   64.00  73.00 117.96   42
 37  ω     28.00  54.00   1.00    2.00    --   64.00  76.00 179.27   26
 38  ω     10.00  35.00   1.00    2.00    --   48.00  85.00 179.26   25
 39  ω     19.00  44.00   1.00    2.00    --   56.00  80.00  75.49   25
 40  ω      3.00  28.00   1.00    2.00    --   44.00  90.00  -8.62   25
 41  ω     20.00  45.00   1.00    2.00    --   56.00  79.00 -53.90   25
 42  ω    -52.00  -8.00   1.00    2.00    --  -38.94 -57.00 -60.00   44
 43  ω    -28.00  -3.00   1.00    2.00    --  -38.94 -77.00-180.00   25
 44  ω     27.00  90.00   1.00    2.00    --   38.94-125.00-180.00   63
 45  ω     33.00  87.00   1.00    7.50    --  109.75 -94.00-180.00   54
 46  ω     23.00 108.00   1.00    7.50    --  109.75 -94.00-120.00   85
 47  ω     34.00  95.00   1.00    7.50    --  109.75 -94.00 -30.00   61
 48  ω     23.00  89.00   1.00    2.00    --   38.94-125.00  30.00   66
 49  ω     27.00 109.00   1.00    7.50    --  109.75 -94.00  30.00   82
 50  ω     28.00 116.00   1.00    7.50    --  109.75-111.00 150.00   88
 51  ω    -71.00  21.00   1.00    2.00    --  -38.94  57.00 -60.00   92
 52  ω    -87.00 -10.00   1.00    2.00    --  -38.94 -38.00  30.00   77
 53  ω   -117.00 -59.00   1.00    2.00    --  -38.94 -57.00 -60.00   58
 54  ω   -123.00 -37.00   1.00    2.00    --  -38.94 -77.00-180.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1553819000
_diffrn_orient_matrix_UB_12      0.0038031000
_diffrn_orient_matrix_UB_13      0.0408200000
_diffrn_orient_matrix_UB_21      -0.0442607000
_diffrn_orient_matrix_UB_22      -0.1658548000
_diffrn_orient_matrix_UB_23      -0.1181244000
_diffrn_orient_matrix_UB_31      -0.0074714000
_diffrn_orient_matrix_UB_32      0.0321799000
_diffrn_orient_matrix_UB_33      -0.1261480000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3343
_reflns_number_total             3882
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3882
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.035
_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)+(0.0661P)²+0.1858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1187
_refine_special_details          
;
One part of the molecule is disordered and was refined using two components.
The following restraints/constraints were applied 

DFIX 1.55 C21 C20 C23 C21 C24 C21 C22 C21 C22 C18
DFIX 1.55 C22B C21B C22B C18B C21B C20B C24 C21B C23B C21B
RIGU C16 C17 C21B C22B O19B C20B C23B C18B
RIGU O19 C18 C21B C20 C23 C24 C22
EADP O19B C22
EADP C22B O19
EADP C18 C18B
EADP C21 C21B
;




_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
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C21-C20 = C23-C21 = C24-C21 = C22-C21 = C22-C18
 1.55 with sigma of 0.02
 C22B-C21B = C22B-C18B = C21B-C20B = C24-C21B = C23B-C21B
 1.55 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O19B) = Uanis(C22)
Uanis(C22B) = Uanis(O19)
Uanis(C18) = Uanis(C18B)
Uanis(C21) = Uanis(C21B)
4. Rigid body (RIGU) restrains
 C16, C17, C21B, C22B, O19B, C20B, C23B, C18B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O19, C18, C21B, C20, C23, C24, C22
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H17C)=Sof(H17D)=Sof(C21B)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C22B)=
 Sof(H22C)=Sof(H22D)=Sof(O19B)=Sof(C20B)=Sof(H20C)=Sof(H20D)=Sof(C23B)=
 Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C18B)=1-FVAR(1)
 Sof(O19)=Sof(C18)=Sof(H17A)=Sof(H17B)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C23)=
 Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C22)=Sof(H22A)=
 Sof(H22B)=Sof(C21)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C17(H17A,H17B), C17(H17C,H17D), C20(H20A,H20B), C22(H22A,
 H22B), C22B(H22C,H22D), C20B(H20C,H20D)
6.b Me refined with riding coordinates:
 C24(H24D,H24E,H24F), C24(H24A,H24B,H24C)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C12(H12), C8(H8), C15(H15), C13(H13), C14(H14), C7(H7), C5(H5)
6.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C0AA(H0AA,H0AB,H0AC), C23B(H23D,H23E,H23F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.25335(4) 0.00481(4) 0.22908(5) 0.03696(14) Uani 1 1 d . . . . .
O2 O 0.36926(14) -0.05763(13) 0.24193(15) 0.0467(3) Uani 1 1 d . . . . .
N9 N 0.30159(14) 0.15229(14) 0.22670(15) 0.0340(3) Uani 1 1 d . . . . .
O1 O 0.11923(14) -0.08007(13) 0.09958(14) 0.0488(3) Uani 1 1 d . . . . .
O19 O 0.62356(15) 0.45420(16) 0.41201(17) 0.0375(4) Uani 0.786(2) 1 d . U P A 1
C11 C 0.24784(16) 0.36159(17) 0.20262(17) 0.0343(3) Uani 1 1 d . . . . .
C16 C 0.38735(17) 0.41206(16) 0.23596(18) 0.0341(3) Uani 1 1 d . U . . .
C10 C 0.19620(16) 0.23311(18) 0.21164(19) 0.0371(3) Uani 1 1 d . . . . .
H10A H 0.174262 0.268611 0.301384 0.045 Uiso 1 1 calc R . . . .
H10B H 0.108711 0.166158 0.117535 0.045 Uiso 1 1 calc R . . . .
C4 C 0.10571(18) 0.0966(2) 0.3990(2) 0.0435(4) Uani 1 1 d . . . . .
H4 H 0.031920 0.080360 0.307673 0.052 Uiso 1 1 calc R . . . .
C18 C 0.4956(3) 0.3406(3) 0.2870(3) 0.0308(6) Uani 0.786(2) 1 d D U P A 1
C12 C 0.15141(19) 0.4349(2) 0.1639(2) 0.0430(4) Uani 1 1 d . . . . .
H12 H 0.055976 0.399665 0.139618 0.052 Uiso 1 1 calc R . . . .
C8 C 0.33657(18) 0.08628(19) 0.5309(2) 0.0428(4) Uani 1 1 d . . . . .
H8 H 0.421906 0.064920 0.530517 0.051 Uiso 1 1 calc R . . . .
C17 C 0.44298(16) 0.25048(17) 0.3422(2) 0.0371(4) Uani 1 1 d . U . . .
H17A H 0.507759 0.191871 0.359343 0.045 Uiso 0.786(2) 1 calc R . P A 1
H17B H 0.440393 0.316607 0.441302 0.045 Uiso 0.786(2) 1 calc R . P A 1
H17C H 0.507045 0.196592 0.372867 0.045 Uiso 0.214(2) 1 calc R . P A 2
H17D H 0.440823 0.331447 0.435046 0.045 Uiso 0.214(2) 1 calc R . P A 2
C3 C 0.22999(17) 0.06441(17) 0.39834(19) 0.0356(3) Uani 1 1 d . . . . .
C15 C 0.42718(19) 0.53478(19) 0.2297(2) 0.0435(4) Uani 1 1 d . . . . .
H15 H 0.521754 0.568949 0.250695 0.052 Uiso 1 1 calc R . . . .
C13 C 0.1931(2) 0.5575(2) 0.1607(2) 0.0496(4) Uani 1 1 d . . . . .
H13 H 0.126917 0.607262 0.135957 0.060 Uiso 1 1 calc R . . . .
C6 C 0.1958(2) 0.1744(2) 0.6686(2) 0.0465(4) Uani 1 1 d . . . . .
C14 C 0.3313(2) 0.60795(19) 0.1935(2) 0.0493(4) Uani 1 1 d . . . . .
H14 H 0.360334 0.692379 0.191153 0.059 Uiso 1 1 calc R . . . .
C7 C 0.31789(19) 0.1397(2) 0.6644(2) 0.0478(4) Uani 1 1 d . . . . .
H7 H 0.390446 0.152608 0.754728 0.057 Uiso 1 1 calc R . . . .
C21B C 0.7131(18) 0.316(2) 0.261(2) 0.0445(7) Uani 0.214(2) 1 d D U P A 2
C5 C 0.0905(2) 0.1525(2) 0.5345(2) 0.0489(4) Uani 1 1 d . . . . .
H5 H 0.006216 0.176474 0.535687 0.059 Uiso 1 1 calc R . . . .
C20 C 0.7363(2) 0.3893(3) 0.4104(3) 0.0433(5) Uani 0.786(2) 1 d D U P A 1
H20A H 0.740401 0.328488 0.457112 0.052 Uiso 0.786(2) 1 calc R . P A 1
H20B H 0.827075 0.465817 0.468425 0.052 Uiso 0.786(2) 1 calc R . P A 1
C23 C 0.7657(3) 0.1635(4) 0.2130(4) 0.0691(9) Uani 0.786(2) 1 d D U P A 1
H23A H 0.868258 0.200027 0.268832 0.104 Uiso 0.786(2) 1 calc GR . P A 1
H23B H 0.738244 0.097491 0.102905 0.104 Uiso 0.786(2) 1 calc GR . P A 1
H23C H 0.730238 0.110167 0.252325 0.104 Uiso 0.786(2) 1 calc GR . P A 1
C24 C 0.7605(3) 0.3881(3) 0.1875(3) 0.0829(8) Uani 1 1 d D U . . .
H24D H 0.681265 0.411159 0.129995 0.124 Uiso 0.214(2) 1 calc R . P A 2
H24E H 0.836073 0.478686 0.267948 0.124 Uiso 0.214(2) 1 calc R . P A 2
H24F H 0.794841 0.321049 0.117036 0.124 Uiso 0.214(2) 1 calc R . P A 2
H24A H 0.717085 0.468736 0.205259 0.124 Uiso 0.786(2) 1 calc R . P A 1
H24B H 0.862541 0.428213 0.248197 0.124 Uiso 0.786(2) 1 calc R . P A 1
H24C H 0.738030 0.328652 0.077813 0.124 Uiso 0.786(2) 1 calc R . P A 1
C0AA C 0.1775(3) 0.2337(3) 0.8147(3) 0.0657(6) Uani 1 1 d . . . . .
H0AA H 0.211410 0.177895 0.863674 0.099 Uiso 1 1 calc GR . . . .
H0AB H 0.077922 0.224436 0.790335 0.099 Uiso 1 1 calc GR . . . .
H0AC H 0.231405 0.337224 0.885189 0.099 Uiso 1 1 calc GR . . . .
C22 C 0.5414(3) 0.2441(3) 0.1612(3) 0.0415(5) Uani 0.786(2) 1 d D U P A 1
H22A H 0.506019 0.139123 0.123514 0.050 Uiso 0.786(2) 1 calc R . P A 1
H22B H 0.503529 0.258389 0.072937 0.050 Uiso 0.786(2) 1 calc R . P A 1
C22B C 0.6397(8) 0.3990(9) 0.3504(10) 0.0375(4) Uani 0.214(2) 1 d D U P A 2
H22C H 0.654380 0.500034 0.370140 0.045 Uiso 0.214(2) 1 calc R . P A 2
H22D H 0.671665 0.403597 0.449992 0.045 Uiso 0.214(2) 1 calc R . P A 2
O19B O 0.4693(7) 0.2057(7) 0.0963(7) 0.0415(5) Uani 0.214(2) 1 d . U P A 2
C20B C 0.6025(11) 0.1770(12) 0.1237(13) 0.068(3) Uani 0.214(2) 1 d D U P A 2
H20C H 0.620375 0.147019 0.031938 0.082 Uiso 0.214(2) 1 calc R . P A 2
H20D H 0.604670 0.096726 0.145108 0.082 Uiso 0.214(2) 1 calc R . P A 2
C23B C 0.8449(17) 0.292(2) 0.339(2) 0.138(8) Uani 0.214(2) 1 d D U P A 2
H23D H 0.912475 0.306905 0.301636 0.207 Uiso 0.214(2) 1 calc GR . P A 2
H23E H 0.826280 0.190996 0.317506 0.207 Uiso 0.214(2) 1 calc GR . P A 2
H23F H 0.883636 0.360773 0.450649 0.207 Uiso 0.214(2) 1 calc GR . P A 2
C18B C 0.4872(15) 0.3102(16) 0.2456(14) 0.0308(6) Uani 0.214(2) 1 d D U P A 2
C21 C 0.7039(5) 0.2922(5) 0.2365(5) 0.0445(7) Uani 0.786(2) 1 d D . P A 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 O2 1.4353(13) . ?
S1 N9 1.6421(13) . ?
S1 O1 1.4330(13) . ?
S1 C3 1.7643(17) . ?
N9 C10 1.4714(19) . ?
N9 C17 1.470(2) . ?
O19 C18 1.452(3) . ?
O19 C20 1.426(3) . ?
C11 C16 1.394(2) . ?
C11 C10 1.505(2) . ?
C11 C12 1.398(2) . ?
C16 C18 1.510(4) . ?
C16 C15 1.392(2) . ?
C16 C18B 1.586(16) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C4 H4 0.9500 . ?
C4 C3 1.387(2) . ?
C4 C5 1.386(3) . ?
C18 C17 1.518(4) . ?
C18 C22 1.551(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(3) . ?
C8 H8 0.9500 . ?
C8 C3 1.382(2) . ?
C8 C7 1.387(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C17 C18B 1.632(17) . ?
C15 H15 0.9500 . ?
C15 C14 1.386(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(3) . ?
C6 C7 1.383(3) . ?
C6 C5 1.388(3) . ?
C6 C0AA 1.505(3) . ?
C14 H14 0.9500 . ?
C7 H7 0.9500 . ?
C21B C24 1.512(18) . ?
C21B C22B 1.474(16) . ?
C21B C20B 1.512(17) . ?
C21B C23B 1.472(17) . ?
C5 H5 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.564(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C21 1.522(5) . ?
C24 H24D 0.9800 . ?
C24 H24E 0.9800 . ?
C24 H24F 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C21 1.532(6) . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.548(5) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C22B C18B 1.517(13) . ?
O19B C20B 1.425(12) . ?
O19B C18B 1.412(13) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 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
O2 S1 N9 106.49(7) . . ?
O2 S1 C3 108.38(8) . . ?
N9 S1 C3 106.76(7) . . ?
O1 S1 O2 119.80(8) . . ?
O1 S1 N9 106.75(7) . . ?
O1 S1 C3 107.97(8) . . ?
C10 N9 S1 115.60(10) . . ?
C17 N9 S1 116.44(10) . . ?
C17 N9 C10 112.33(12) . . ?
C20 O19 C18 106.83(18) . . ?
C16 C11 C10 122.65(14) . . ?
C16 C11 C12 119.52(15) . . ?
C12 C11 C10 117.80(15) . . ?
C11 C16 C18 120.70(18) . . ?
C11 C16 C18B 118.5(6) . . ?
C15 C16 C11 118.90(15) . . ?
C15 C16 C18 120.31(19) . . ?
C15 C16 C18B 121.4(6) . . ?
N9 C10 C11 111.41(13) . . ?
N9 C10 H10A 109.3 . . ?
N9 C10 H10B 109.3 . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C5 C4 C3 119.21(17) . . ?
O19 C18 C16 108.8(2) . . ?
O19 C18 C17 109.3(2) . . ?
O19 C18 C22 104.3(2) . . ?
C16 C18 C17 110.7(2) . . ?
C16 C18 C22 113.7(2) . . ?
C17 C18 C22 109.8(2) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.82(17) . . ?
C13 C12 H12 119.6 . . ?
C3 C8 H8 120.3 . . ?
C3 C8 C7 119.45(17) . . ?
C7 C8 H8 120.3 . . ?
N9 C17 C18 109.85(16) . . ?
N9 C17 H17A 109.7 . . ?
N9 C17 H17B 109.7 . . ?
N9 C17 H17C 111.6 . . ?
N9 C17 H17D 111.6 . . ?
N9 C17 C18B 100.6(5) . . ?
C18 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
H17C C17 H17D 109.4 . . ?
C18B C17 H17C 111.6 . . ?
C18B C17 H17D 111.6 . . ?
C4 C3 S1 118.98(13) . . ?
C8 C3 S1 120.61(13) . . ?
C8 C3 C4 120.32(16) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 C16 121.15(17) . . ?
C14 C15 H15 119.4 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 119.94(17) . . ?
C14 C13 H13 120.0 . . ?
C7 C6 C5 118.26(17) . . ?
C7 C6 C0AA 120.76(19) . . ?
C5 C6 C0AA 120.98(19) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 C15 119.66(17) . . ?
C13 C14 H14 120.2 . . ?
C8 C7 H7 119.3 . . ?
C6 C7 C8 121.34(17) . . ?
C6 C7 H7 119.3 . . ?
C24 C21B C20B 103.1(12) . . ?
C22B C21B C24 113.4(13) . . ?
C22B C21B C20B 105.4(12) . . ?
C23B C21B C24 100.5(14) . . ?
C23B C21B C22B 119.6(15) . . ?
C23B C21B C20B 113.8(15) . . ?
C4 C5 C6 121.40(18) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
O19 C20 H20A 110.6 . . ?
O19 C20 H20B 110.6 . . ?
O19 C20 C21 105.5(2) . . ?
H20A C20 H20B 108.8 . . ?
C21 C20 H20A 110.6 . . ?
C21 C20 H20B 110.6 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
C21B C24 H24D 109.5 . . ?
C21B C24 H24E 109.5 . . ?
C21B C24 H24F 109.5 . . ?
H24D C24 H24E 109.5 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
C6 C0AA H0AA 109.5 . . ?
C6 C0AA H0AB 109.5 . . ?
C6 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C18 C22 H22A 110.3 . . ?
C18 C22 H22B 110.3 . . ?
H22A C22 H22B 108.6 . . ?
C21 C22 C18 107.0(2) . . ?
C21 C22 H22A 110.3 . . ?
C21 C22 H22B 110.3 . . ?
C21B C22B H22C 111.2 . . ?
C21B C22B H22D 111.2 . . ?
C21B C22B C18B 102.8(10) . . ?
H22C C22B H22D 109.1 . . ?
C18B C22B H22C 111.2 . . ?
C18B C22B H22D 111.2 . . ?
C18B O19B C20B 103.0(9) . . ?
C21B C20B H20C 110.1 . . ?
C21B C20B H20D 110.1 . . ?
O19B C20B C21B 107.9(10) . . ?
O19B C20B H20C 110.1 . . ?
O19B C20B H20D 110.1 . . ?
H20C C20B H20D 108.4 . . ?
C21B C23B H23D 109.5 . . ?
C21B C23B H23E 109.5 . . ?
C21B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C16 C18B C17 101.4(8) . . ?
C22B C18B C16 111.7(9) . . ?
C22B C18B C17 104.1(9) . . ?
O19B C18B C16 110.0(10) . . ?
O19B C18B C17 117.9(10) . . ?
O19B C18B C22B 111.2(10) . . ?
C23 C21 C20 109.2(3) . . ?
C23 C21 C24 113.3(3) . . ?
C23 C21 C22 112.5(3) . . ?
C24 C21 C20 109.0(3) . . ?
C24 C21 C22 111.6(3) . . ?
C22 C21 C20 100.5(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
S1 N9 C10 C11 -177.14(10) . . . . ?
S1 N9 C17 C18 156.19(14) . . . . ?
S1 N9 C17 C18B 146.0(5) . . . . ?
O2 S1 N9 C10 179.13(11) . . . . ?
O2 S1 N9 C17 -45.74(13) . . . . ?
O2 S1 C3 C4 -164.90(13) . . . . ?
O2 S1 C3 C8 18.49(16) . . . . ?
N9 S1 C3 C4 80.75(14) . . . . ?
N9 S1 C3 C8 -95.86(15) . . . . ?
N9 C17 C18B C16 70.4(5) . . . . ?
N9 C17 C18B C22B -173.5(7) . . . . ?
N9 C17 C18B O19B -49.7(11) . . . . ?
O1 S1 N9 C10 50.05(13) . . . . ?
O1 S1 N9 C17 -174.82(11) . . . . ?
O1 S1 C3 C4 -33.72(15) . . . . ?
O1 S1 C3 C8 149.67(14) . . . . ?
O19 C18 C17 N9 170.18(16) . . . . ?
O19 C18 C22 C21 11.1(3) . . . . ?
O19 C20 C21 C23 -150.7(3) . . . . ?
O19 C20 C21 C24 85.1(3) . . . . ?
O19 C20 C21 C22 -32.2(3) . . . . ?
C11 C16 C18 O19 -137.90(19) . . . . ?
C11 C16 C18 C17 -17.8(2) . . . . ?
C11 C16 C18 C22 106.3(3) . . . . ?
C11 C16 C15 C14 1.0(3) . . . . ?
C11 C16 C18B C17 -42.9(7) . . . . ?
C11 C16 C18B C22B -153.3(7) . . . . ?
C11 C16 C18B O19B 82.7(11) . . . . ?
C11 C12 C13 C14 1.1(3) . . . . ?
C16 C11 C10 N9 -12.0(2) . . . . ?
C16 C11 C12 C13 -1.0(3) . . . . ?
C16 C18 C17 N9 50.32(18) . . . . ?
C16 C18 C22 C21 129.5(3) . . . . ?
C16 C15 C14 C13 -0.9(3) . . . . ?
C10 N9 C17 C18 -67.26(19) . . . . ?
C10 N9 C17 C18B -77.4(5) . . . . ?
C10 C11 C16 C18 -1.4(2) . . . . ?
C10 C11 C16 C15 -177.86(15) . . . . ?
C10 C11 C16 C18B 14.6(6) . . . . ?
C10 C11 C12 C13 176.94(16) . . . . ?
C18 O19 C20 C21 41.9(3) . . . . ?
C18 C16 C15 C14 -175.51(17) . . . . ?
C18 C22 C21 C20 12.1(4) . . . . ?
C18 C22 C21 C23 128.1(3) . . . . ?
C18 C22 C21 C24 -103.3(3) . . . . ?
C12 C11 C16 C18 176.44(15) . . . . ?
C12 C11 C16 C15 0.0(2) . . . . ?
C12 C11 C16 C18B -167.6(5) . . . . ?
C12 C11 C10 N9 170.17(14) . . . . ?
C12 C13 C14 C15 -0.1(3) . . . . ?
C17 N9 C10 C11 45.92(18) . . . . ?
C17 C18 C22 C21 -105.9(3) . . . . ?
C3 S1 N9 C10 -65.24(13) . . . . ?
C3 S1 N9 C17 69.90(13) . . . . ?
C3 C4 C5 C6 -1.3(3) . . . . ?
C3 C8 C7 C6 -1.4(3) . . . . ?
C15 C16 C18 O19 38.5(3) . . . . ?
C15 C16 C18 C17 158.68(16) . . . . ?
C15 C16 C18 C22 -77.2(3) . . . . ?
C15 C16 C18B C17 149.8(4) . . . . ?
C15 C16 C18B C22B 39.5(11) . . . . ?
C15 C16 C18B O19B -84.6(9) . . . . ?
C7 C8 C3 S1 177.03(13) . . . . ?
C7 C8 C3 C4 0.5(3) . . . . ?
C7 C6 C5 C4 0.4(3) . . . . ?
C21B C22B C18B C16 -135.6(11) . . . . ?
C21B C22B C18B C17 115.8(10) . . . . ?
C21B C22B C18B O19B -12.2(16) . . . . ?
C5 C4 C3 S1 -175.80(14) . . . . ?
C5 C4 C3 C8 0.8(3) . . . . ?
C5 C6 C7 C8 0.9(3) . . . . ?
C20 O19 C18 C16 -154.44(18) . . . . ?
C20 O19 C18 C17 84.6(2) . . . . ?
C20 O19 C18 C22 -32.8(3) . . . . ?
C24 C21B C22B C18B 104.5(13) . . . . ?
C24 C21B C20B O19B -94.2(11) . . . . ?
C0AA C6 C7 C8 -179.39(18) . . . . ?
C0AA C6 C5 C4 -179.28(18) . . . . ?
C22 C18 C17 N9 -75.9(2) . . . . ?
C22B C21B C20B O19B 24.9(15) . . . . ?
C20B C21B C22B C18B -7.5(15) . . . . ?
C20B O19B C18B C16 151.8(9) . . . . ?
C20B O19B C18B C17 -92.6(11) . . . . ?
C20B O19B C18B C22B 27.5(14) . . . . ?
C23B C21B C22B C18B -137.2(17) . . . . ?
C23B C21B C20B O19B 158.0(14) . . . . ?
C18B C16 C15 C14 168.2(5) . . . . ?
C18B O19B C20B C21B -31.7(14) . . . . ?

_shelx_SHELXL_version_number     2016/6

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.568
_oxdiff_exptl_absorpt_empirical_full_min 0.424
