# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_201808340
_database_code_depnum_ccdc_archive 'CCDC 1957512'
loop_
_audit_author_name
_audit_author_address
'Xiao-Na Wang'
;Zhengzhou University
China
;
_audit_update_record             
;
2019-10-04 deposited with the CCDC.	2021-02-10 downloaded from the CCDC.
;
_audit_creation_date             2018-08-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H23 N O3 S'
_chemical_formula_sum            'C19 H23 N O3 S'
_chemical_formula_weight         345.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         C15H15O3N4S1
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                   10.6472(2)
_cell_length_b                   32.4978(6)
_cell_length_c                   11.2031(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.670(2)
_cell_angle_gamma                90
_cell_volume                     3809.38(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5053
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.6940
_cell_measurement_theta_min      4.2320
_shelx_estimated_absorpt_T_max   0.804
_shelx_estimated_absorpt_T_min   0.686
_exptl_absorpt_coefficient_mu    1.633
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93635
_exptl_absorpt_correction_type   multi-scan
_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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14939
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.075
_diffrn_reflns_theta_max         67.075
_diffrn_reflns_theta_min         4.225
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -101.00  -52.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -57.0000  150.0000 49

#__ type_ start__ end____ width___ exp.time_
  2 omega  -65.00  -16.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -57.0000 -180.0000 49

#__ type_ start__ end____ width___ exp.time_
  3 omega   14.00   85.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   37.0000   90.0000 71

#__ type_ start__ end____ width___ exp.time_
  4 omega   73.00  104.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000 -120.0000 31

#__ type_ start__ end____ width___ exp.time_
  5 omega    0.00   67.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   19.0000 -180.0000 67

#__ type_ start__ end____ width___ exp.time_
  6 omega  -33.00   41.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -37.0000  150.0000 74

#__ type_ start__ end____ width___ exp.time_
  7 omega   81.00  109.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   19.0000 -180.0000 28

#__ type_ start__ end____ width___ exp.time_
  8 omega  -32.00   24.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -37.0000  -90.0000 56

#__ type_ start__ end____ width___ exp.time_
  9 omega   72.00   98.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   37.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   40.00   90.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -150.0000 50

#__ type_ start__ end____ width___ exp.time_
 11 omega  129.00  177.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   60.0000 48

#__ type_ start__ end____ width___ exp.time_
 12 omega   89.00  163.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  120.0000 74

#__ type_ start__ end____ width___ exp.time_
 13 omega   39.00   97.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  150.0000 58

#__ type_ start__ end____ width___ exp.time_
 14 omega   88.00  114.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 15 omega   45.00   91.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 46

#__ type_ start__ end____ width___ exp.time_
 16 omega   46.00   98.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -180.0000 52

#__ type_ start__ end____ width___ exp.time_
 17 omega   38.00   86.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 48

#__ type_ start__ end____ width___ exp.time_
 18 omega   42.00  142.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000   90.0000 100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0171146000
_diffrn_orient_matrix_UB_12      0.0216219000
_diffrn_orient_matrix_UB_13      -0.1183425000
_diffrn_orient_matrix_UB_21      0.1288436000
_diffrn_orient_matrix_UB_22      0.0177159000
_diffrn_orient_matrix_UB_23      0.0649921000
_diffrn_orient_matrix_UB_31      0.0692402000
_diffrn_orient_matrix_UB_32      -0.0382716000
_diffrn_orient_matrix_UB_33      -0.0367425000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5326
_reflns_number_total             6814
_reflns_odcompleteness_completeness 99.93
_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, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         6814
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0489
_refine_ls_restrained_S_all      1.020
_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)+(0.0868P)²+0.3635P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1550
_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:
 C8(H8A,H8B), C18(H18A,H18B), C8'(H8'A,H8'B), C18'(H18C,H18D)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C2'(H2'), C3'(H3'), C5'(H5'), C6'(H6'), C10'(H10'),
 C11'(H11'), C12'(H12'), C13'(H13'), C14'(H14'), C16'(H16')
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C7'(H7'A,H7'B,
 H7'C), C17'(H17D,H17E,H17F), C19'(H19D,H19E,H19F)
;
_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
C1 C 0.3453(2) 0.68649(7) 0.4426(2) 0.0539(5) Uani 1 1 d . . . . .
C2 C 0.2989(2) 0.64784(8) 0.4619(2) 0.0616(5) Uani 1 1 d . . . . .
H2 H 0.3114 0.6368 0.5398 0.074 Uiso 1 1 calc R . . . .
C3 C 0.2342(3) 0.62599(8) 0.3649(2) 0.0686(6) Uani 1 1 d . . . . .
H3 H 0.2019 0.6001 0.3781 0.082 Uiso 1 1 calc R . . . .
C4 C 0.2158(3) 0.64159(8) 0.2470(2) 0.0700(6) Uani 1 1 d . . . . .
C5 C 0.2630(3) 0.68038(8) 0.2307(2) 0.0691(6) Uani 1 1 d . . . . .
H5 H 0.2516 0.6914 0.1528 0.083 Uiso 1 1 calc R . . . .
C6 C 0.3265(2) 0.70315(7) 0.3269(2) 0.0616(5) Uani 1 1 d . . . . .
H6 H 0.3563 0.7294 0.3143 0.074 Uiso 1 1 calc R . . . .
C7 C 0.1463(4) 0.61672(12) 0.1405(3) 0.1069(12) Uani 1 1 d . . . . .
H7A H 0.0625 0.6280 0.1136 0.160 Uiso 1 1 calc GR . . . .
H7B H 0.1391 0.5887 0.1652 0.160 Uiso 1 1 calc GR . . . .
H7C H 0.1933 0.6178 0.0753 0.160 Uiso 1 1 calc GR . . . .
C8 C 0.6393(2) 0.71484(8) 0.4565(2) 0.0622(6) Uani 1 1 d . . . . .
H8A H 0.5982 0.7405 0.4268 0.075 Uiso 1 1 calc R . . . .
H8B H 0.6191 0.6945 0.3925 0.075 Uiso 1 1 calc R . . . .
C9 C 0.7818(2) 0.72106(7) 0.4864(2) 0.0554(5) Uani 1 1 d . . . . .
C10 C 0.8618(3) 0.70043(8) 0.4235(2) 0.0687(6) Uani 1 1 d . . . . .
H10 H 0.8281 0.6813 0.3644 0.082 Uiso 1 1 calc R . . . .
C11 C 0.9934(3) 0.70797(10) 0.4479(3) 0.0820(8) Uani 1 1 d . . . . .
H11 H 1.0466 0.6941 0.4042 0.098 Uiso 1 1 calc R . . . .
C12 C 1.0437(3) 0.73543(10) 0.5349(3) 0.0808(8) Uani 1 1 d . . . . .
H12 H 1.1313 0.7403 0.5511 0.097 Uiso 1 1 calc R . . . .
C13 C 0.9655(3) 0.75607(9) 0.5988(3) 0.0781(7) Uani 1 1 d . . . . .
H13 H 0.9998 0.7749 0.6585 0.094 Uiso 1 1 calc R . . . .
C14 C 0.8355(2) 0.74877(8) 0.5741(2) 0.0666(6) Uani 1 1 d . . . . .
H14 H 0.7830 0.7629 0.6179 0.080 Uiso 1 1 calc R . . . .
C15 C 0.6306(2) 0.66104(6) 0.60934(19) 0.0507(4) Uani 1 1 d . . . . .
C16 C 0.6938(2) 0.65522(8) 0.7210(2) 0.0633(6) Uani 1 1 d . . . . .
H16 H 0.7191 0.6285 0.7433 0.076 Uiso 1 1 calc R . . . .
C17 C 0.7280(3) 0.68828(10) 0.8149(2) 0.0815(8) Uani 1 1 d . . . . .
H17A H 0.6904 0.6821 0.8843 0.122 Uiso 1 1 calc GR . . . .
H17B H 0.6963 0.7143 0.7813 0.122 Uiso 1 1 calc GR . . . .
H17C H 0.8192 0.6897 0.8391 0.122 Uiso 1 1 calc GR . . . .
C18 C 0.6198(3) 0.59028(7) 0.5560(3) 0.0706(6) Uani 1 1 d . . . . .
H18A H 0.5728 0.5837 0.6199 0.085 Uiso 1 1 calc R . . . .
H18B H 0.7099 0.5854 0.5864 0.085 Uiso 1 1 calc R . . . .
C19 C 0.5741(4) 0.56412(9) 0.4467(3) 0.1033(12) Uani 1 1 d . . . . .
H19A H 0.5846 0.5356 0.4687 0.155 Uiso 1 1 calc GR . . . .
H19B H 0.6230 0.5703 0.3850 0.155 Uiso 1 1 calc GR . . . .
H19C H 0.4854 0.5697 0.4162 0.155 Uiso 1 1 calc GR . . . .
N1 N 0.58906(17) 0.70099(5) 0.56473(16) 0.0522(4) Uani 1 1 d . . . . .
O1 O 0.4261(2) 0.75611(5) 0.53937(19) 0.0794(5) Uani 1 1 d . . . . .
O2 O 0.40869(18) 0.69777(6) 0.67599(16) 0.0724(5) Uani 1 1 d . . . . .
O3 O 0.59946(16) 0.63240(5) 0.52046(14) 0.0607(4) Uani 1 1 d . . . . .
S1 S 0.43792(5) 0.71313(2) 0.56505(5) 0.05752(17) Uani 1 1 d . . . . .
C1' C 0.3696(2) 0.57003(7) 0.8598(2) 0.0580(5) Uani 1 1 d . . . . .
C2' C 0.3994(2) 0.61094(8) 0.8433(3) 0.0699(6) Uani 1 1 d . . . . .
H2' H 0.3741 0.6233 0.7678 0.084 Uiso 1 1 calc R . . . .
C3' C 0.4661(3) 0.63317(9) 0.9383(3) 0.0769(7) Uani 1 1 d . . . . .
H3' H 0.4850 0.6606 0.9262 0.092 Uiso 1 1 calc R . . . .
C4' C 0.5060(3) 0.61595(9) 1.0513(3) 0.0750(7) Uani 1 1 d . . . . .
C5' C 0.4767(3) 0.57481(9) 1.0662(2) 0.0775(7) Uani 1 1 d . . . . .
H5' H 0.5043 0.5624 1.1413 0.093 Uiso 1 1 calc R . . . .
C6' C 0.4081(2) 0.55193(8) 0.9732(2) 0.0668(6) Uani 1 1 d . . . . .
H6' H 0.3876 0.5247 0.9859 0.080 Uiso 1 1 calc R . . . .
C7' C 0.5807(4) 0.64077(13) 1.1548(4) 0.1133(12) Uani 1 1 d . . . . .
H7'A H 0.5760 0.6694 1.1338 0.170 Uiso 1 1 calc GR . . . .
H7'B H 0.6684 0.6321 1.1697 0.170 Uiso 1 1 calc GR . . . .
H7'C H 0.5452 0.6366 1.2266 0.170 Uiso 1 1 calc GR . . . .
C8' C 0.0831(2) 0.53451(8) 0.8593(2) 0.0631(6) Uani 1 1 d . . . . .
H8'A H 0.1082 0.5541 0.9247 0.076 Uiso 1 1 calc R . . . .
H8'B H 0.1247 0.5085 0.8837 0.076 Uiso 1 1 calc R . . . .
C9' C -0.0592(2) 0.52887(7) 0.8370(2) 0.0592(5) Uani 1 1 d . . . . .
C10' C -0.1349(3) 0.55095(9) 0.9004(3) 0.0762(7) Uani 1 1 d . . . . .
H10' H -0.0980 0.5701 0.9580 0.091 Uiso 1 1 calc R . . . .
C11' C -0.2671(3) 0.54484(11) 0.8793(4) 0.0957(11) Uani 1 1 d . . . . .
H11' H -0.3175 0.5598 0.9232 0.115 Uiso 1 1 calc R . . . .
C12' C -0.3222(3) 0.51733(11) 0.7954(4) 0.0947(10) Uani 1 1 d . . . . .
H12' H -0.4102 0.5134 0.7816 0.114 Uiso 1 1 calc R . . . .
C13' C -0.2486(3) 0.49537(10) 0.7310(4) 0.0972(10) Uani 1 1 d . . . . .
H13' H -0.2863 0.4765 0.6729 0.117 Uiso 1 1 calc R . . . .
C14' C -0.1179(3) 0.50117(8) 0.7520(3) 0.0819(8) Uani 1 1 d . . . . .
H14' H -0.0684 0.4860 0.7076 0.098 Uiso 1 1 calc R . . . .
C15' C 0.0721(2) 0.58840(6) 0.70265(19) 0.0526(5) Uani 1 1 d . . . . .
C16' C 0.0044(3) 0.59292(8) 0.5921(2) 0.0655(6) Uani 1 1 d . . . . .
H16' H -0.0286 0.6189 0.5704 0.079 Uiso 1 1 calc R . . . .
C17' C -0.0235(3) 0.55956(10) 0.4991(3) 0.0871(9) Uani 1 1 d . . . . .
H17D H 0.0280 0.5359 0.5261 0.131 Uiso 1 1 calc GR . . . .
H17E H -0.0042 0.5691 0.4234 0.131 Uiso 1 1 calc GR . . . .
H17F H -0.1123 0.5522 0.4881 0.131 Uiso 1 1 calc GR . . . .
C18' C 0.0785(3) 0.65966(7) 0.7493(3) 0.0739(7) Uani 1 1 d . . . . .
H18C H -0.0125 0.6644 0.7239 0.089 Uiso 1 1 calc R . . . .
H18D H 0.1199 0.6649 0.6807 0.089 Uiso 1 1 calc R . . . .
C19' C 0.1308(4) 0.68757(9) 0.8511(3) 0.1004(11) Uani 1 1 d . . . . .
H19D H 0.0829 0.6844 0.9151 0.151 Uiso 1 1 calc GR . . . .
H19E H 0.1247 0.7155 0.8229 0.151 Uiso 1 1 calc GR . . . .
H19F H 0.2188 0.6808 0.8810 0.151 Uiso 1 1 calc GR . . . .
N1' N 0.12490(18) 0.54972(5) 0.74755(16) 0.0534(4) Uani 1 1 d . . . . .
O1' O 0.3009(2) 0.49939(5) 0.76565(19) 0.0813(5) Uani 1 1 d . . . . .
O2' O 0.29703(18) 0.55893(6) 0.62833(16) 0.0765(5) Uani 1 1 d . . . . .
O3' O 0.10065(17) 0.61791(5) 0.78951(14) 0.0624(4) Uani 1 1 d . . . . .
S1' S 0.27747(6) 0.54196(2) 0.74098(5) 0.05975(17) 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
C1 C2 1.381(3) . ?
C1 C6 1.384(3) . ?
C1 S1 1.762(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.373(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.394(4) . ?
C4 C5 1.382(4) . ?
C4 C7 1.516(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.377(4) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.506(3) . ?
C8 N1 1.483(3) . ?
C9 C10 1.376(3) . ?
C9 C14 1.377(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.399(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.357(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.369(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.381(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.320(3) . ?
C15 N1 1.431(3) . ?
C15 O3 1.358(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.500(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.496(4) . ?
C18 O3 1.431(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
N1 S1 1.6575(19) . ?
O1 S1 1.4269(18) . ?
O2 S1 1.4261(18) . ?
C1' C2' 1.387(3) . ?
C1' C6' 1.391(3) . ?
C1' S1' 1.756(3) . ?
C2' H2' 0.9300 . ?
C2' C3' 1.371(4) . ?
C3' H3' 0.9300 . ?
C3' C4' 1.377(4) . ?
C4' C5' 1.390(4) . ?
C4' C7' 1.512(4) . ?
C5' H5' 0.9300 . ?
C5' C6' 1.375(4) . ?
C6' H6' 0.9300 . ?
C7' H7'A 0.9600 . ?
C7' H7'B 0.9600 . ?
C7' H7'C 0.9600 . ?
C8' H8'A 0.9700 . ?
C8' H8'B 0.9700 . ?
C8' C9' 1.501(3) . ?
C8' N1' 1.488(3) . ?
C9' C10' 1.372(4) . ?
C9' C14' 1.374(4) . ?
C10' H10' 0.9300 . ?
C10' C11' 1.398(5) . ?
C11' H11' 0.9300 . ?
C11' C12' 1.350(5) . ?
C12' H12' 0.9300 . ?
C12' C13' 1.361(5) . ?
C13' H13' 0.9300 . ?
C13' C14' 1.381(4) . ?
C14' H14' 0.9300 . ?
C15' C16' 1.321(3) . ?
C15' N1' 1.430(3) . ?
C15' O3' 1.360(3) . ?
C16' H16' 0.9300 . ?
C16' C17' 1.495(4) . ?
C17' H17D 0.9600 . ?
C17' H17E 0.9600 . ?
C17' H17F 0.9600 . ?
C18' H18C 0.9700 . ?
C18' H18D 0.9700 . ?
C18' C19' 1.482(4) . ?
C18' O3' 1.435(3) . ?
C19' H19D 0.9600 . ?
C19' H19E 0.9600 . ?
C19' H19F 0.9600 . ?
N1' S1' 1.6590(19) . ?
O1' S1' 1.4235(18) . ?
O2' S1' 1.4276(19) . ?

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
C2 C1 C6 120.6(2) . . ?
C2 C1 S1 119.28(18) . . ?
C6 C1 S1 120.00(17) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(2) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.6(2) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C7 120.9(3) . . ?
C5 C4 C3 117.8(2) . . ?
C5 C4 C7 121.2(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.6(2) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 H6 120.4 . . ?
C5 C6 C1 119.2(2) . . ?
C5 C6 H6 120.4 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
N1 C8 H8A 109.4 . . ?
N1 C8 H8B 109.4 . . ?
N1 C8 C9 111.07(18) . . ?
C10 C9 C8 121.0(2) . . ?
C10 C9 C14 118.0(2) . . ?
C14 C9 C8 121.0(2) . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.5(3) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.1(3) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.6(3) . . ?
C14 C13 H13 120.2 . . ?
C9 C14 C13 121.6(3) . . ?
C9 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C16 C15 N1 122.1(2) . . ?
C16 C15 O3 127.5(2) . . ?
O3 C15 N1 110.34(17) . . ?
C15 C16 H16 117.4 . . ?
C15 C16 C17 125.2(2) . . ?
C17 C16 H16 117.4 . . ?
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 . . ?
H18A C18 H18B 108.5 . . ?
C19 C18 H18A 110.1 . . ?
C19 C18 H18B 110.1 . . ?
O3 C18 H18A 110.1 . . ?
O3 C18 H18B 110.1 . . ?
O3 C18 C19 107.8(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C8 N1 S1 115.25(15) . . ?
C15 N1 C8 115.21(18) . . ?
C15 N1 S1 116.90(14) . . ?
C15 O3 C18 116.58(18) . . ?
N1 S1 C1 106.57(10) . . ?
O1 S1 C1 107.93(11) . . ?
O1 S1 N1 106.39(11) . . ?
O2 S1 C1 109.02(11) . . ?
O2 S1 N1 106.70(10) . . ?
O2 S1 O1 119.52(12) . . ?
C2' C1' C6' 119.4(2) . . ?
C2' C1' S1' 120.42(19) . . ?
C6' C1' S1' 120.09(19) . . ?
C1' C2' H2' 120.0 . . ?
C3' C2' C1' 120.0(2) . . ?
C3' C2' H2' 120.0 . . ?
C2' C3' H3' 119.1 . . ?
C2' C3' C4' 121.8(3) . . ?
C4' C3' H3' 119.1 . . ?
C3' C4' C5' 117.6(3) . . ?
C3' C4' C7' 121.1(3) . . ?
C5' C4' C7' 121.3(3) . . ?
C4' C5' H5' 119.0 . . ?
C6' C5' C4' 121.9(2) . . ?
C6' C5' H5' 119.0 . . ?
C1' C6' H6' 120.4 . . ?
C5' C6' C1' 119.3(2) . . ?
C5' C6' H6' 120.4 . . ?
C4' C7' H7'A 109.5 . . ?
C4' C7' H7'B 109.5 . . ?
C4' C7' H7'C 109.5 . . ?
H7'A C7' H7'B 109.5 . . ?
H7'A C7' H7'C 109.5 . . ?
H7'B C7' H7'C 109.5 . . ?
H8'A C8' H8'B 108.1 . . ?
C9' C8' H8'A 109.5 . . ?
C9' C8' H8'B 109.5 . . ?
N1' C8' H8'A 109.5 . . ?
N1' C8' H8'B 109.5 . . ?
N1' C8' C9' 110.52(19) . . ?
C10' C9' C8' 121.5(3) . . ?
C10' C9' C14' 117.8(3) . . ?
C14' C9' C8' 120.7(2) . . ?
C9' C10' H10' 119.7 . . ?
C9' C10' C11' 120.5(3) . . ?
C11' C10' H10' 119.7 . . ?
C10' C11' H11' 119.8 . . ?
C12' C11' C10' 120.4(3) . . ?
C12' C11' H11' 119.8 . . ?
C11' C12' H12' 120.1 . . ?
C11' C12' C13' 119.8(3) . . ?
C13' C12' H12' 120.1 . . ?
C12' C13' H13' 120.0 . . ?
C12' C13' C14' 119.9(3) . . ?
C14' C13' H13' 120.0 . . ?
C9' C14' C13' 121.5(3) . . ?
C9' C14' H14' 119.3 . . ?
C13' C14' H14' 119.3 . . ?
C16' C15' N1' 122.6(2) . . ?
C16' C15' O3' 127.1(2) . . ?
O3' C15' N1' 110.32(18) . . ?
C15' C16' H16' 117.4 . . ?
C15' C16' C17' 125.2(2) . . ?
C17' C16' H16' 117.4 . . ?
C16' C17' H17D 109.5 . . ?
C16' C17' H17E 109.5 . . ?
C16' C17' H17F 109.5 . . ?
H17D C17' H17E 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
H18C C18' H18D 108.3 . . ?
C19' C18' H18C 109.9 . . ?
C19' C18' H18D 109.9 . . ?
O3' C18' H18C 109.9 . . ?
O3' C18' H18D 109.9 . . ?
O3' C18' C19' 108.7(2) . . ?
C18' C19' H19D 109.5 . . ?
C18' C19' H19E 109.5 . . ?
C18' C19' H19F 109.5 . . ?
H19D C19' H19E 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C8' N1' S1' 115.75(15) . . ?
C15' N1' C8' 115.38(18) . . ?
C15' N1' S1' 116.25(14) . . ?
C15' O3' C18' 116.13(18) . . ?
N1' S1' C1' 107.56(10) . . ?
O1' S1' C1' 107.72(12) . . ?
O1' S1' N1' 106.07(11) . . ?
O1' S1' O2' 119.89(13) . . ?
O2' S1' C1' 108.48(12) . . ?
O2' S1' N1' 106.54(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
C1 C2 C3 C4 1.0(4) . . . . ?
C2 C1 C6 C5 -1.2(4) . . . . ?
C2 C1 S1 N1 91.3(2) . . . . ?
C2 C1 S1 O1 -154.72(19) . . . . ?
C2 C1 S1 O2 -23.5(2) . . . . ?
C2 C3 C4 C5 -1.1(4) . . . . ?
C2 C3 C4 C7 178.8(3) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C4 C5 C6 C1 1.1(4) . . . . ?
C6 C1 C2 C3 0.2(4) . . . . ?
C6 C1 S1 N1 -84.5(2) . . . . ?
C6 C1 S1 O1 29.4(2) . . . . ?
C6 C1 S1 O2 160.68(19) . . . . ?
C7 C4 C5 C6 -179.9(3) . . . . ?
C8 C9 C10 C11 176.8(2) . . . . ?
C8 C9 C14 C13 -177.1(2) . . . . ?
C8 N1 S1 C1 64.36(18) . . . . ?
C8 N1 S1 O1 -50.62(19) . . . . ?
C8 N1 S1 O2 -179.27(16) . . . . ?
C9 C8 N1 C15 -66.0(2) . . . . ?
C9 C8 N1 S1 153.15(16) . . . . ?
C9 C10 C11 C12 0.7(4) . . . . ?
C10 C9 C14 C13 0.3(4) . . . . ?
C10 C11 C12 C13 -0.4(4) . . . . ?
C11 C12 C13 C14 0.0(4) . . . . ?
C12 C13 C14 C9 0.1(4) . . . . ?
C14 C9 C10 C11 -0.7(4) . . . . ?
C15 N1 S1 C1 -75.76(17) . . . . ?
C15 N1 S1 O1 169.26(16) . . . . ?
C15 N1 S1 O2 40.61(18) . . . . ?
C16 C15 N1 C8 121.0(2) . . . . ?
C16 C15 N1 S1 -98.8(2) . . . . ?
C16 C15 O3 C18 10.3(4) . . . . ?
C19 C18 O3 C15 177.5(2) . . . . ?
N1 C8 C9 C10 123.1(2) . . . . ?
N1 C8 C9 C14 -59.5(3) . . . . ?
N1 C15 C16 C17 1.1(4) . . . . ?
N1 C15 O3 C18 -171.98(19) . . . . ?
O3 C15 C16 C17 178.6(2) . . . . ?
O3 C15 N1 C8 -56.9(2) . . . . ?
O3 C15 N1 S1 83.3(2) . . . . ?
S1 C1 C2 C3 -175.58(19) . . . . ?
S1 C1 C6 C5 174.56(19) . . . . ?
C1' C2' C3' C4' 0.4(4) . . . . ?
C2' C1' C6' C5' -1.0(4) . . . . ?
C2' C1' S1' N1' -87.0(2) . . . . ?
C2' C1' S1' O1' 159.0(2) . . . . ?
C2' C1' S1' O2' 27.8(2) . . . . ?
C2' C3' C4' C5' 0.3(5) . . . . ?
C2' C3' C4' C7' 179.3(3) . . . . ?
C3' C4' C5' C6' -1.4(5) . . . . ?
C4' C5' C6' C1' 1.7(4) . . . . ?
C6' C1' C2' C3' 0.0(4) . . . . ?
C6' C1' S1' N1' 89.8(2) . . . . ?
C6' C1' S1' O1' -24.1(2) . . . . ?
C6' C1' S1' O2' -155.29(19) . . . . ?
C7' C4' C5' C6' 179.6(3) . . . . ?
C8' C9' C10' C11' -179.2(2) . . . . ?
C8' C9' C14' C13' 179.5(3) . . . . ?
C8' N1' S1' C1' -63.43(18) . . . . ?
C8' N1' S1' O1' 51.62(19) . . . . ?
C8' N1' S1' O2' -179.59(17) . . . . ?
C9' C8' N1' C15' 60.2(3) . . . . ?
C9' C8' N1' S1' -159.20(16) . . . . ?
C9' C10' C11' C12' -0.5(5) . . . . ?
C10' C9' C14' C13' -0.4(4) . . . . ?
C10' C11' C12' C13' 0.0(5) . . . . ?
C11' C12' C13' C14' 0.3(5) . . . . ?
C12' C13' C14' C9' -0.1(5) . . . . ?
C14' C9' C10' C11' 0.6(4) . . . . ?
C15' N1' S1' C1' 76.79(18) . . . . ?
C15' N1' S1' O1' -168.16(17) . . . . ?
C15' N1' S1' O2' -39.37(19) . . . . ?
C16' C15' N1' C8' -121.5(3) . . . . ?
C16' C15' N1' S1' 98.1(2) . . . . ?
C16' C15' O3' C18' -14.2(4) . . . . ?
C19' C18' O3' C15' -172.3(3) . . . . ?
N1' C8' C9' C10' -118.0(2) . . . . ?
N1' C8' C9' C14' 62.1(3) . . . . ?
N1' C15' C16' C17' -1.7(4) . . . . ?
N1' C15' O3' C18' 166.8(2) . . . . ?
O3' C15' C16' C17' 179.4(3) . . . . ?
O3' C15' N1' C8' 57.6(2) . . . . ?
O3' C15' N1' S1' -82.8(2) . . . . ?
S1' C1' C2' C3' 176.8(2) . . . . ?
S1' C1' C6' C5' -177.9(2) . . . . ?

_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_201509178
_database_code_depnum_ccdc_archive 'CCDC 1967694'
loop_
_audit_author_name
_audit_author_address
Wang
;Zhengzhou University
China
;
_audit_update_record             
;
2019-11-23 deposited with the CCDC.	2021-02-10 downloaded from the CCDC.
;
_audit_creation_date             2015-09-02
_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         'C34 H36 N2 O5 S2'
_chemical_formula_sum            'C34 H36 N2 O5 S2'
_chemical_formula_weight         616.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H20N4
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.86040(16)
_cell_length_b                   17.5424(3)
_cell_length_c                   28.9789(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6537.70(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4658
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      71.7470
_cell_measurement_theta_min      3.7680
_shelx_estimated_absorpt_T_max   0.712
_shelx_estimated_absorpt_T_min   0.568
_exptl_absorpt_coefficient_mu    1.822
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_unetI/netI     0.0277

_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            14785
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.077
_diffrn_reflns_theta_max         67.077
_diffrn_reflns_theta_min         4.528
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -67.00  -33.80   0.4000    0.4000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000   90.0000 83

#__ type_ start__ end____ width___ exp.time_
  2 omega   10.00   42.00   0.4000    0.4000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000 -150.0000 80

#__ type_ start__ end____ width___ exp.time_
  3 omega   41.00   67.00   0.4000    0.4000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   60.0000 -158.0000 65

#__ type_ start__ end____ width___ exp.time_
  4 omega  -32.00   28.00   0.4000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   37.0000    0.0000 150

#__ type_ start__ end____ width___ exp.time_
  5 omega -111.00  -85.80   0.4000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -60.0000   62.0000 63

#__ type_ start__ end____ width___ exp.time_
  6 omega  -73.00  -47.00   0.4000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  178.0000  -60.0000 65

#__ type_ start__ end____ width___ exp.time_
  7 omega -109.00  -17.00   0.4000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -37.0000   60.0000 230

#__ type_ start__ end____ width___ exp.time_
  8 omega   43.00   73.00   0.4000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000   90.0000 75

#__ type_ start__ end____ width___ exp.time_
  9 omega   63.00   89.00   0.4000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000   30.0000 65

#__ type_ start__ end____ width___ exp.time_
 10 omega   47.00   72.20   0.4000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000   30.0000 63

#__ type_ start__ end____ width___ exp.time_
 11 omega   41.00   79.00   0.4000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000 -120.0000 95

#__ type_ start__ end____ width___ exp.time_
 12 omega   43.00   69.00   0.4000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000 -120.0000 65

#__ type_ start__ end____ width___ exp.time_
 13 omega   44.00  114.00   0.4000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000   60.0000 175

#__ type_ start__ end____ width___ exp.time_
 14 omega   40.00   87.20   0.4000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000 -180.0000 118

#__ type_ start__ end____ width___ exp.time_
 15 omega   88.00  164.80   0.4000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000 -150.0000 192
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0555336000
_diffrn_orient_matrix_UB_12      -0.0410648000
_diffrn_orient_matrix_UB_13      -0.0400746000
_diffrn_orient_matrix_UB_21      0.0650960000
_diffrn_orient_matrix_UB_22      0.0457407000
_diffrn_orient_matrix_UB_23      -0.0349545000
_diffrn_orient_matrix_UB_31      0.0838940000
_diffrn_orient_matrix_UB_32      -0.0626315000
_diffrn_orient_matrix_UB_33      0.0006981000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4652
_reflns_number_total             5841
_reflns_odcompleteness_completeness 99.95
_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 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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         0.203
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5841
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.054
_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)+(0.0686P)²+0.7371P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1424
_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. Uiso/Uaniso restraints and constraints
Uanis(C34) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C21(H21A,H21B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C19(H19), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C29(H29), C30(H30), C32(H32), C33(H33)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C34(H34A,H34B,H34C)
;
_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
C1 C 0.2020(2) 0.23725(18) 0.59020(12) 0.0956(9) Uani 1 1 d . U . . .
H1A H 0.2332 0.2321 0.5603 0.143 Uiso 1 1 calc GR . . . .
H1B H 0.1399 0.2674 0.5877 0.143 Uiso 1 1 calc GR . . . .
H1C H 0.1847 0.1877 0.6020 0.143 Uiso 1 1 calc GR . . . .
C2 C 0.27604(18) 0.27514(15) 0.62190(9) 0.0751(6) Uani 1 1 d . . . . .
H2 H 0.2592 0.2753 0.6531 0.090 Uiso 1 1 calc R . . . .
C3 C 0.36338(15) 0.30853(12) 0.60996(7) 0.0593(5) Uani 1 1 d . . . . .
C4 C 0.41299(18) 0.39118(15) 0.54492(9) 0.0738(6) Uani 1 1 d . . . . .
H4A H 0.4430 0.3880 0.5143 0.089 Uiso 1 1 calc R . . . .
H4B H 0.4600 0.4204 0.5642 0.089 Uiso 1 1 calc R . . . .
C5 C 0.31012(18) 0.43076(14) 0.54241(8) 0.0670(5) Uani 1 1 d . . . . .
C6 C 0.2946(2) 0.49891(14) 0.56512(10) 0.0846(7) Uani 1 1 d . . . . .
H6 H 0.3496 0.5217 0.5807 0.102 Uiso 1 1 calc R . . . .
C7 C 0.1982(3) 0.53366(17) 0.56486(12) 0.0996(9) Uani 1 1 d . . . . .
H7 H 0.1884 0.5796 0.5803 0.119 Uiso 1 1 calc R . . . .
C8 C 0.1183(2) 0.50100(19) 0.54221(14) 0.1069(11) Uani 1 1 d . . . . .
H8 H 0.0534 0.5243 0.5424 0.128 Uiso 1 1 calc R . . . .
C9 C 0.1318(2) 0.43377(18) 0.51887(14) 0.1058(11) Uani 1 1 d . . . . .
H9 H 0.0765 0.4117 0.5031 0.127 Uiso 1 1 calc R . . . .
C10 C 0.2282(2) 0.39910(16) 0.51885(10) 0.0847(7) Uani 1 1 d . . . . .
H10 H 0.2377 0.3538 0.5027 0.102 Uiso 1 1 calc R . . . .
C11 C 0.61012(16) 0.27974(12) 0.56114(8) 0.0626(5) Uani 1 1 d . . . . .
C12 C 0.66696(18) 0.32444(15) 0.53143(7) 0.0700(6) Uani 1 1 d . . . . .
H12 H 0.6396 0.3385 0.5030 0.084 Uiso 1 1 calc R . . . .
C13 C 0.76468(18) 0.34804(15) 0.54428(8) 0.0711(6) Uani 1 1 d . . . . .
H13 H 0.8034 0.3779 0.5241 0.085 Uiso 1 1 calc R . . . .
C14 C 0.80673(16) 0.32839(14) 0.58659(8) 0.0669(5) Uani 1 1 d . . . . .
C15 C 0.74792(18) 0.28476(16) 0.61604(8) 0.0756(6) Uani 1 1 d . . . . .
H15 H 0.7747 0.2719 0.6448 0.091 Uiso 1 1 calc R . . . .
C16 C 0.65000(18) 0.25961(14) 0.60386(9) 0.0727(6) Uani 1 1 d . . . . .
H16 H 0.6114 0.2296 0.6240 0.087 Uiso 1 1 calc R . . . .
C17 C 0.9142(2) 0.3542(2) 0.59980(11) 0.0949(9) Uani 1 1 d . . . . .
H17A H 0.9648 0.3225 0.5848 0.142 Uiso 1 1 calc GR . . . .
H17B H 0.9225 0.3504 0.6326 0.142 Uiso 1 1 calc GR . . . .
H17C H 0.9239 0.4062 0.5904 0.142 Uiso 1 1 calc GR . . . .
C18 C 0.2753(3) 0.49072(19) 0.70775(12) 0.1067(10) Uani 1 1 d . U . . .
H18A H 0.2793 0.5401 0.6936 0.160 Uiso 1 1 calc GR . . . .
H18B H 0.3208 0.4891 0.7340 0.160 Uiso 1 1 calc GR . . . .
H18C H 0.2052 0.4812 0.7175 0.160 Uiso 1 1 calc GR . . . .
C19 C 0.30761(19) 0.43096(16) 0.67358(9) 0.0785(6) Uani 1 1 d . . . . .
H19 H 0.2619 0.4203 0.6496 0.094 Uiso 1 1 calc R . . . .
C20 C 0.39520(17) 0.39258(14) 0.67485(7) 0.0661(5) Uani 1 1 d . . . . .
C21 C 0.57802(19) 0.42074(17) 0.69381(8) 0.0780(7) Uani 1 1 d . . . . .
H21A H 0.6068 0.3788 0.6761 0.094 Uiso 1 1 calc R . . . .
H21B H 0.6227 0.4294 0.7203 0.094 Uiso 1 1 calc R . . . .
C22 C 0.57530(18) 0.49126(14) 0.66441(8) 0.0695(6) Uani 1 1 d . . . . .
C23 C 0.5391(3) 0.55996(19) 0.68092(11) 0.0987(9) Uani 1 1 d . . . . .
H23 H 0.5148 0.5632 0.7111 0.118 Uiso 1 1 calc R . . . .
C24 C 0.5384(3) 0.62413(19) 0.65330(15) 0.1174(12) Uani 1 1 d . . . . .
H24 H 0.5124 0.6699 0.6647 0.141 Uiso 1 1 calc R . . . .
C25 C 0.5758(3) 0.6203(2) 0.60922(14) 0.1088(10) Uani 1 1 d . . . . .
H25 H 0.5760 0.6635 0.5906 0.131 Uiso 1 1 calc R . . . .
C26 C 0.6129(2) 0.55237(19) 0.59264(10) 0.0925(8) Uani 1 1 d . . . . .
H26 H 0.6385 0.5496 0.5627 0.111 Uiso 1 1 calc R . . . .
C27 C 0.6127(2) 0.48826(16) 0.62008(8) 0.0747(6) Uani 1 1 d . . . . .
H27 H 0.6381 0.4425 0.6085 0.090 Uiso 1 1 calc R . . . .
C28 C 0.5130(2) 0.25124(17) 0.73320(9) 0.0794(7) Uani 1 1 d . . . . .
C29 C 0.4457(2) 0.19989(19) 0.71295(10) 0.0886(8) Uani 1 1 d . . . . .
H29 H 0.3747 0.2100 0.7126 0.106 Uiso 1 1 calc R . . . .
C30 C 0.4828(3) 0.13394(19) 0.69326(12) 0.0967(9) Uani 1 1 d . . . . .
H30 H 0.4367 0.0999 0.6796 0.116 Uiso 1 1 calc R . . . .
C31 C 0.5881(3) 0.1177(2) 0.69353(11) 0.0968(9) Uani 1 1 d . . . . .
C32 C 0.6546(2) 0.1681(2) 0.71487(11) 0.1004(10) Uani 1 1 d . . . . .
H32 H 0.7252 0.1571 0.7162 0.121 Uiso 1 1 calc R . . . .
C33 C 0.6180(2) 0.2352(2) 0.73442(10) 0.0908(9) Uani 1 1 d . . . . .
H33 H 0.6640 0.2691 0.7483 0.109 Uiso 1 1 calc R . . . .
C34 C 0.6276(4) 0.0469(2) 0.66964(15) 0.1398(16) Uani 1 1 d . U . . .
H34A H 0.5876 0.0037 0.6795 0.210 Uiso 1 1 calc GR . . . .
H34B H 0.6994 0.0391 0.6774 0.210 Uiso 1 1 calc GR . . . .
H34C H 0.6209 0.0529 0.6369 0.210 Uiso 1 1 calc GR . . . .
N1 N 0.40093(13) 0.31349(11) 0.56415(6) 0.0609(4) Uani 1 1 d . . . . .
N2 N 0.47145(15) 0.40029(13) 0.70993(6) 0.0719(5) Uani 1 1 d . . . . .
O1 O 0.47898(17) 0.25171(16) 0.49647(8) 0.1181(9) Uani 1 1 d . . . . .
O2 O 0.46104(16) 0.18077(10) 0.56978(11) 0.1102(8) Uani 1 1 d . . . . .
O3 O 0.43096(11) 0.34203(11) 0.64130(5) 0.0742(4) Uani 1 1 d . . . . .
O4 O 0.35834(17) 0.33040(14) 0.76492(7) 0.1047(7) Uani 1 1 d . . . . .
O5 O 0.53652(19) 0.36759(16) 0.78747(6) 0.1114(8) Uani 1 1 d . . . . .
S1 S 0.48424(5) 0.24903(4) 0.54559(3) 0.0775(2) Uani 1 1 d . . . . .
S2 S 0.46557(6) 0.33954(5) 0.75363(2) 0.0854(2) 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
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.481(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.313(3) . ?
C3 N1 1.415(3) . ?
C3 O3 1.388(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.496(3) . ?
C4 N1 1.481(3) . ?
C5 C6 1.379(4) . ?
C5 C10 1.373(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.382(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.347(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.371(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.375(3) . ?
C11 C16 1.386(3) . ?
C11 S1 1.765(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.375(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.384(3) . ?
C14 C15 1.373(3) . ?
C14 C17 1.504(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.380(4) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 C19 1.501(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.313(4) . ?
C20 N2 1.419(3) . ?
C20 O3 1.394(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.503(4) . ?
C21 N2 1.492(3) . ?
C22 C23 1.378(4) . ?
C22 C27 1.373(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.381(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.367(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.371(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.377(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.380(4) . ?
C28 C33 1.380(4) . ?
C28 S2 1.767(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.375(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.384(5) . ?
C31 C32 1.377(5) . ?
C31 C34 1.509(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.388(5) . ?
C33 H33 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
N1 S1 1.6479(18) . ?
N2 S2 1.657(2) . ?
O1 S1 1.426(2) . ?
O2 S1 1.419(2) . ?
O4 S2 1.426(2) . ?
O5 S2 1.427(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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2 117.0 . . ?
C3 C2 C1 125.9(3) . . ?
C3 C2 H2 117.0 . . ?
C2 C3 N1 124.5(2) . . ?
C2 C3 O3 123.5(2) . . ?
O3 C3 N1 111.96(17) . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 C5 110.67(18) . . ?
C6 C5 C4 120.4(2) . . ?
C10 C5 C4 121.0(2) . . ?
C10 C5 C6 118.5(2) . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.6(3) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0(3) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.7(3) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
C5 C10 C9 120.7(3) . . ?
C5 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C16 120.5(2) . . ?
C12 C11 S1 120.14(18) . . ?
C16 C11 S1 119.32(18) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.2(2) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.5(2) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 C17 120.6(2) . . ?
C15 C14 C13 118.3(2) . . ?
C15 C14 C17 121.0(2) . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.4(2) . . ?
C16 C15 H15 119.3 . . ?
C11 C16 H16 120.5 . . ?
C15 C16 C11 119.0(2) . . ?
C15 C16 H16 120.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
C18 C19 H19 117.4 . . ?
C20 C19 C18 125.2(3) . . ?
C20 C19 H19 117.4 . . ?
C19 C20 N2 124.3(2) . . ?
C19 C20 O3 126.1(2) . . ?
O3 C20 N2 109.40(19) . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
N2 C21 C22 110.7(2) . . ?
C23 C22 C21 122.1(2) . . ?
C27 C22 C21 119.4(2) . . ?
C27 C22 C23 118.5(3) . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 120.9(3) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.5(3) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.4(3) . . ?
C27 C26 H26 119.8 . . ?
C22 C27 C26 120.7(3) . . ?
C22 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C33 119.4(3) . . ?
C29 C28 S2 119.9(2) . . ?
C33 C28 S2 120.5(2) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.6(3) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.7(3) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C34 119.7(4) . . ?
C32 C31 C30 118.5(3) . . ?
C32 C31 C34 121.8(4) . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.2(3) . . ?
C33 C32 H32 119.4 . . ?
C28 C33 C32 119.6(3) . . ?
C28 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C3 N1 C4 116.45(19) . . ?
C3 N1 S1 119.07(15) . . ?
C4 N1 S1 116.15(15) . . ?
C20 N2 C21 115.69(17) . . ?
C20 N2 S2 117.05(16) . . ?
C21 N2 S2 115.85(17) . . ?
C3 O3 C20 121.28(17) . . ?
N1 S1 C11 107.67(9) . . ?
O1 S1 C11 106.75(13) . . ?
O1 S1 N1 105.81(13) . . ?
O2 S1 C11 108.93(13) . . ?
O2 S1 N1 106.33(12) . . ?
O2 S1 O1 120.72(16) . . ?
N2 S2 C28 106.98(11) . . ?
O4 S2 C28 108.18(14) . . ?
O4 S2 N2 106.97(13) . . ?
O4 S2 O5 119.95(14) . . ?
O5 S2 C28 108.18(15) . . ?
O5 S2 N2 105.92(13) . . ?

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
C1 C2 C3 N1 -0.1(4) . . . . ?
C1 C2 C3 O3 -178.8(2) . . . . ?
C2 C3 N1 C4 118.1(3) . . . . ?
C2 C3 N1 S1 -94.8(3) . . . . ?
C2 C3 O3 C20 -48.8(3) . . . . ?
C3 N1 S1 C11 -86.21(18) . . . . ?
C3 N1 S1 O1 159.92(17) . . . . ?
C3 N1 S1 O2 30.4(2) . . . . ?
C4 C5 C6 C7 -176.6(3) . . . . ?
C4 C5 C10 C9 176.3(3) . . . . ?
C4 N1 S1 C11 60.99(18) . . . . ?
C4 N1 S1 O1 -52.88(19) . . . . ?
C4 N1 S1 O2 177.61(18) . . . . ?
C5 C4 N1 C3 -62.7(3) . . . . ?
C5 C4 N1 S1 149.28(17) . . . . ?
C5 C6 C7 C8 -0.1(5) . . . . ?
C6 C5 C10 C9 -1.6(4) . . . . ?
C6 C7 C8 C9 -0.7(6) . . . . ?
C7 C8 C9 C10 0.4(6) . . . . ?
C8 C9 C10 C5 0.8(5) . . . . ?
C10 C5 C6 C7 1.3(4) . . . . ?
C11 C12 C13 C14 -0.6(4) . . . . ?
C12 C11 C16 C15 -0.4(4) . . . . ?
C12 C11 S1 N1 -90.43(19) . . . . ?
C12 C11 S1 O1 22.8(2) . . . . ?
C12 C11 S1 O2 154.66(19) . . . . ?
C12 C13 C14 C15 -0.5(4) . . . . ?
C12 C13 C14 C17 179.4(2) . . . . ?
C13 C14 C15 C16 1.1(4) . . . . ?
C14 C15 C16 C11 -0.7(4) . . . . ?
C16 C11 C12 C13 1.0(3) . . . . ?
C16 C11 S1 N1 88.3(2) . . . . ?
C16 C11 S1 O1 -158.5(2) . . . . ?
C16 C11 S1 O2 -26.6(2) . . . . ?
C17 C14 C15 C16 -178.8(2) . . . . ?
C18 C19 C20 N2 2.2(4) . . . . ?
C18 C19 C20 O3 -173.7(3) . . . . ?
C19 C20 N2 C21 -123.6(3) . . . . ?
C19 C20 N2 S2 94.3(3) . . . . ?
C19 C20 O3 C3 -20.9(4) . . . . ?
C20 N2 S2 C28 75.2(2) . . . . ?
C20 N2 S2 O4 -40.6(2) . . . . ?
C20 N2 S2 O5 -169.59(19) . . . . ?
C21 C22 C23 C24 179.4(3) . . . . ?
C21 C22 C27 C26 -178.8(2) . . . . ?
C21 N2 S2 C28 -66.8(2) . . . . ?
C21 N2 S2 O4 177.42(19) . . . . ?
C21 N2 S2 O5 48.4(2) . . . . ?
C22 C21 N2 C20 53.8(3) . . . . ?
C22 C21 N2 S2 -163.63(16) . . . . ?
C22 C23 C24 C25 -1.2(6) . . . . ?
C23 C22 C27 C26 -0.6(4) . . . . ?
C23 C24 C25 C26 0.6(6) . . . . ?
C24 C25 C26 C27 0.0(5) . . . . ?
C25 C26 C27 C22 0.0(5) . . . . ?
C27 C22 C23 C24 1.3(5) . . . . ?
C28 C29 C30 C31 0.3(4) . . . . ?
C29 C28 C33 C32 0.7(4) . . . . ?
C29 C28 S2 N2 -88.5(2) . . . . ?
C29 C28 S2 O4 26.5(2) . . . . ?
C29 C28 S2 O5 157.8(2) . . . . ?
C29 C30 C31 C32 1.5(4) . . . . ?
C29 C30 C31 C34 -177.0(3) . . . . ?
C30 C31 C32 C33 -2.1(4) . . . . ?
C31 C32 C33 C28 1.1(4) . . . . ?
C33 C28 C29 C30 -1.3(4) . . . . ?
C33 C28 S2 N2 87.1(2) . . . . ?
C33 C28 S2 O4 -158.0(2) . . . . ?
C33 C28 S2 O5 -26.7(2) . . . . ?
C34 C31 C32 C33 176.3(3) . . . . ?
N1 C3 O3 C20 132.3(2) . . . . ?
N1 C4 C5 C6 121.7(3) . . . . ?
N1 C4 C5 C10 -56.1(3) . . . . ?
N2 C20 O3 C3 162.69(19) . . . . ?
N2 C21 C22 C23 59.9(3) . . . . ?
N2 C21 C22 C27 -122.0(2) . . . . ?
O3 C3 N1 C4 -63.1(2) . . . . ?
O3 C3 N1 S1 84.0(2) . . . . ?
O3 C20 N2 C21 52.9(3) . . . . ?
O3 C20 N2 S2 -89.2(2) . . . . ?
S1 C11 C12 C13 179.72(18) . . . . ?
S1 C11 C16 C15 -179.08(19) . . . . ?
S2 C28 C29 C30 174.3(2) . . . . ?
S2 C28 C33 C32 -174.9(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
