# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_103-264-5261_2
_database_code_depnum_ccdc_archive 'CCDC 1917245'
loop_
_audit_author_name
_audit_author_address
'Daniil Ivanov'
;SPbSU
Russia
;
_audit_update_record             
;
2019-05-20 deposited with the CCDC.	2019-06-18 downloaded from the CCDC.
;
_audit_creation_date             2017-01-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.24 svn.r3356 for OlexSys, GUI svn.r5267)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H16 N4 O6 S2, C3 H6 N2'
_chemical_formula_sum            'C20 H22 N6 O6 S2'
_chemical_formula_weight         506.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Br S O3 C7 N'
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                   7.8690(5)
_cell_length_b                   18.8106(12)
_cell_length_c                   15.5694(12)
_cell_angle_alpha                90
_cell_angle_beta                 99.693(7)
_cell_angle_gamma                90
_cell_volume                     2271.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3741
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.9920
_cell_measurement_theta_min      3.6890
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.573
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63470
_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            colorless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.19
_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  0.0436
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8462
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.259
_diffrn_reflns_theta_min         3.717
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3829
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9743
_diffrn_measured_fraction_theta_max 0.9433
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -46.00   23.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   38.0000  -90.0000 69

#__ type_ start__ end____ width___ exp.time_
  2 omega  -85.00   34.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   19.0000   30.0000 119

#__ type_ start__ end____ width___ exp.time_
  3 omega -117.00  -70.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  178.0000 -180.0000 47

#__ type_ start__ end____ width___ exp.time_
  4 omega   50.00   90.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  -30.0000 40

#__ type_ start__ end____ width___ exp.time_
  5 omega   68.00  109.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000  -90.0000 41

#__ type_ start__ end____ width___ exp.time_
  6 omega   53.00   84.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000   30.0000 31

#__ type_ start__ end____ width___ exp.time_
  7 omega   42.00   94.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000   30.0000 52

#__ type_ start__ end____ width___ exp.time_
  8 omega   46.00   77.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   90.0000 31

#__ type_ start__ end____ width___ exp.time_
  9 omega   84.00  158.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  -30.0000 74

#__ type_ start__ end____ width___ exp.time_
 10 omega  101.00  157.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000   30.0000 56

#__ type_ start__ end____ width___ exp.time_
 11 omega  105.00  130.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 12 omega   39.00   98.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000 -120.0000 59

#__ type_ start__ end____ width___ exp.time_
 13 omega   30.00   55.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000 -120.0000 25
;
_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      0.1948572000
_diffrn_orient_matrix_UB_12      0.0138206000
_diffrn_orient_matrix_UB_13      0.0253583000
_diffrn_orient_matrix_UB_21      0.0264704000
_diffrn_orient_matrix_UB_22      -0.0770696000
_diffrn_orient_matrix_UB_23      0.0329520000
_diffrn_orient_matrix_UB_31      0.0266828000
_diffrn_orient_matrix_UB_32      -0.0240089000
_diffrn_orient_matrix_UB_33      -0.0914717000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                3753
_reflns_number_total             4484
_reflns_odcompleteness_completeness 97.43
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.072
_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     311
_refine_ls_number_reflns         4484
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0437
_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)+(0.0620P)²+0.5930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1154
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C4(H4), C12(H12), C5(H5), C2(H2), C3(H3), C11(H11), C10(H10)
2.b X=CH2 refined with riding coordinates:
 N3(H3A,H3B)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C3S(H3SA,H3SB,H3SC), C2S(H2SA,H2SB,
 H2SC)
;
_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 0.58182(6) 0.60961(3) 0.35875(3) 0.01244(13) Uani 1 1 d . . . . .
S2 S 0.68890(6) 0.44731(3) 0.16797(3) 0.01456(14) Uani 1 1 d . . . . .
O3 O 0.51229(19) 0.41084(8) 0.37983(10) 0.0165(3) Uani 1 1 d . . . . .
O2 O 0.45178(19) 0.65419(8) 0.38326(10) 0.0170(3) Uani 1 1 d . . . . .
O1 O 0.67948(19) 0.63486(8) 0.29572(10) 0.0176(3) Uani 1 1 d . . . . .
O5 O 0.78438(19) 0.45418(9) 0.25600(11) 0.0199(3) Uani 1 1 d . . . . .
O6 O 0.76960(19) 0.39916(9) 0.11380(10) 0.0203(3) Uani 1 1 d . . . . .
O4 O 0.64419(19) 0.51587(9) 0.12583(11) 0.0205(3) Uani 1 1 d . . . . .
N3 N 0.3045(2) 0.56305(10) 0.06444(12) 0.0163(4) Uani 1 1 d . . . . .
H3A H 0.2498 0.5664 0.0119 0.020 Uiso 1 1 calc R . . . .
H3B H 0.4108 0.5500 0.0739 0.020 Uiso 1 1 calc R . . . .
N4 N 0.0632(2) 0.59835(10) 0.12153(12) 0.0160(4) Uani 1 1 d . . . . .
N2 N 0.3203(2) 0.57694(9) 0.21445(12) 0.0146(4) Uani 1 1 d . . . . .
N1 N 0.4997(2) 0.52692(9) 0.32772(12) 0.0129(3) Uani 1 1 d . . . . .
N2S N 0.3160(3) 0.73986(11) 0.09868(14) 0.0254(4) Uani 1 1 d . . . . .
N1S N 0.1179(3) 0.77522(12) -0.03622(16) 0.0317(5) Uani 1 1 d . . . . .
C8 C 0.4855(3) 0.40807(11) 0.17626(14) 0.0149(4) Uani 1 1 d . . . . .
C7 C 0.5613(3) 0.47141(11) 0.38689(14) 0.0137(4) Uani 1 1 d . . . . .
C15 C 0.2255(3) 0.57800(10) 0.13052(14) 0.0143(4) Uani 1 1 d . . . . .
C13 C 0.3594(3) 0.44673(11) 0.20998(13) 0.0127(4) Uani 1 1 d . . . . .
C9 C 0.4491(3) 0.34023(12) 0.14445(14) 0.0183(4) Uani 1 1 d . . . . .
H9 H 0.5326 0.3145 0.1221 0.022 Uiso 1 1 calc R . . . .
C4 C 0.8928(3) 0.50238(12) 0.59014(14) 0.0172(4) Uani 1 1 d . . . . .
H4 H 0.9549 0.4785 0.6376 0.021 Uiso 1 1 calc R . . . .
C12 C 0.1960(3) 0.41742(11) 0.20808(14) 0.0150(4) Uani 1 1 d . . . . .
H12 H 0.1108 0.4437 0.2282 0.018 Uiso 1 1 calc R . . . .
C14 C 0.3903(2) 0.51961(11) 0.24755(13) 0.0124(4) Uani 1 1 d . . . . .
C5 C 0.7787(3) 0.46441(11) 0.52878(14) 0.0151(4) Uani 1 1 d . . . . .
H5 H 0.7633 0.4157 0.5345 0.018 Uiso 1 1 calc R . . . .
C1 C 0.7130(3) 0.57429(11) 0.45106(14) 0.0138(4) Uani 1 1 d . . . . .
C2 C 0.8256(3) 0.61324(12) 0.51181(14) 0.0167(4) Uani 1 1 d . . . . .
H2 H 0.8399 0.6620 0.5060 0.020 Uiso 1 1 calc R . . . .
C6 C 0.6885(3) 0.50209(12) 0.45844(13) 0.0143(4) Uani 1 1 d . . . . .
C3 C 0.9161(3) 0.57526(12) 0.58200(14) 0.0177(4) Uani 1 1 d . . . . .
H3 H 0.9933 0.5991 0.6241 0.021 Uiso 1 1 calc R . . . .
C11 C 0.1599(3) 0.34887(12) 0.17613(15) 0.0183(4) Uani 1 1 d . . . . .
H11 H 0.0511 0.3293 0.1752 0.022 Uiso 1 1 calc R . . . .
C10 C 0.2873(3) 0.31018(12) 0.14573(15) 0.0195(4) Uani 1 1 d . . . . .
H10 H 0.2649 0.2639 0.1260 0.023 Uiso 1 1 calc R . . . .
C1S C 0.2134(3) 0.76045(12) 0.02582(18) 0.0253(5) Uani 1 1 d . . . . .
C17 C -0.0440(3) 0.60441(13) 0.03495(16) 0.0211(5) Uani 1 1 d . . . . .
H17A H -0.0281 0.6505 0.0110 0.032 Uiso 1 1 calc GR . . . .
H17B H -0.1631 0.5983 0.0400 0.032 Uiso 1 1 calc GR . . . .
H17C H -0.0110 0.5684 -0.0027 0.032 Uiso 1 1 calc GR . . . .
C16 C -0.0163(3) 0.62012(12) 0.19626(16) 0.0201(4) Uani 1 1 d . . . . .
H16A H -0.0922 0.5833 0.2096 0.030 Uiso 1 1 calc GR . . . .
H16B H -0.0808 0.6631 0.1822 0.030 Uiso 1 1 calc GR . . . .
H16C H 0.0720 0.6282 0.2458 0.030 Uiso 1 1 calc GR . . . .
C3S C 0.2729(4) 0.76713(14) 0.18072(18) 0.0318(6) Uani 1 1 d . . . . .
H3SA H 0.3150 0.8149 0.1900 0.048 Uiso 1 1 calc GR . . . .
H3SB H 0.3255 0.7376 0.2281 0.048 Uiso 1 1 calc GR . . . .
H3SC H 0.1500 0.7667 0.1777 0.048 Uiso 1 1 calc GR . . . .
C2S C 0.5000(3) 0.73101(15) 0.0960(2) 0.0334(6) Uani 1 1 d . . . . .
H2SA H 0.5140 0.7114 0.0406 0.050 Uiso 1 1 calc GR . . . .
H2SB H 0.5501 0.6994 0.1417 0.050 Uiso 1 1 calc GR . . . .
H2SC H 0.5563 0.7764 0.1037 0.050 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
S1 O2 1.4240(15) . ?
S1 O1 1.4258(16) . ?
S1 N1 1.7221(18) . ?
S1 C1 1.753(2) . ?
S2 O5 1.4537(17) . ?
S2 O6 1.4544(16) . ?
S2 O4 1.4627(16) . ?
S2 C8 1.787(2) . ?
O3 C7 1.202(3) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N3 C15 1.319(3) . ?
N4 C15 1.318(3) . ?
N4 C17 1.469(3) . ?
N4 C16 1.469(3) . ?
N2 C15 1.391(3) . ?
N2 C14 1.279(3) . ?
N1 C7 1.423(3) . ?
N1 C14 1.399(3) . ?
N2S C1S 1.334(3) . ?
N2S C3S 1.468(3) . ?
N2S C2S 1.465(3) . ?
N1S C1S 1.154(4) . ?
C8 C13 1.401(3) . ?
C8 C9 1.381(3) . ?
C7 C6 1.483(3) . ?
C13 C12 1.395(3) . ?
C13 C14 1.494(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.396(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.393(3) . ?
C4 C3 1.392(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.394(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.394(3) . ?
C1 C2 1.391(3) . ?
C1 C6 1.379(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.396(3) . ?
C3 H3 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.385(3) . ?
C10 H10 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C3S H3SA 0.9600 . ?
C3S H3SB 0.9600 . ?
C3S H3SC 0.9600 . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 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
O2 S1 O1 118.89(9) . . ?
O2 S1 N1 110.76(9) . . ?
O2 S1 C1 110.72(10) . . ?
O1 S1 N1 109.16(9) . . ?
O1 S1 C1 112.30(9) . . ?
N1 S1 C1 91.67(9) . . ?
O5 S2 O6 113.28(9) . . ?
O5 S2 O4 113.05(10) . . ?
O5 S2 C8 107.20(9) . . ?
O6 S2 O4 112.61(10) . . ?
O6 S2 C8 105.58(10) . . ?
O4 S2 C8 104.24(9) . . ?
H3A N3 H3B 120.0 . . ?
C15 N3 H3A 120.0 . . ?
C15 N3 H3B 120.0 . . ?
C15 N4 C17 121.11(19) . . ?
C15 N4 C16 122.10(19) . . ?
C16 N4 C17 116.70(17) . . ?
C14 N2 C15 121.12(18) . . ?
C7 N1 S1 114.22(14) . . ?
C14 N1 S1 119.00(14) . . ?
C14 N1 C7 126.68(17) . . ?
C1S N2S C3S 116.3(2) . . ?
C1S N2S C2S 117.9(2) . . ?
C2S N2S C3S 116.0(2) . . ?
C13 C8 S2 120.79(16) . . ?
C9 C8 S2 119.35(17) . . ?
C9 C8 C13 119.76(19) . . ?
O3 C7 N1 124.57(19) . . ?
O3 C7 C6 127.1(2) . . ?
N1 C7 C6 108.31(17) . . ?
N3 C15 N2 118.76(18) . . ?
N4 C15 N3 123.7(2) . . ?
N4 C15 N2 117.41(19) . . ?
C8 C13 C14 122.97(18) . . ?
C12 C13 C8 119.68(19) . . ?
C12 C13 C14 117.34(18) . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.2(2) . . ?
C10 C9 H9 119.9 . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.5(2) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 C13 120.3(2) . . ?
C11 C12 H12 119.8 . . ?
N2 C14 N1 115.80(19) . . ?
N2 C14 C13 125.81(19) . . ?
N1 C14 C13 118.33(18) . . ?
C4 C5 H5 121.2 . . ?
C4 C5 C6 117.5(2) . . ?
C6 C5 H5 121.2 . . ?
C2 C1 S1 125.29(17) . . ?
C6 C1 S1 111.74(16) . . ?
C6 C1 C2 123.0(2) . . ?
C1 C2 H2 121.8 . . ?
C1 C2 C3 116.4(2) . . ?
C3 C2 H2 121.8 . . ?
C5 C6 C7 125.6(2) . . ?
C1 C6 C7 113.98(19) . . ?
C1 C6 C5 120.4(2) . . ?
C4 C3 C2 121.2(2) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C12 C11 H11 120.3 . . ?
C10 C11 C12 119.5(2) . . ?
C10 C11 H11 120.3 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(2) . . ?
C11 C10 H10 119.8 . . ?
N1S C1S N2S 175.9(3) . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2S C3S H3SA 109.5 . . ?
N2S C3S H3SB 109.5 . . ?
N2S C3S H3SC 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
N2S C2S H2SA 109.5 . . ?
N2S C2S H2SB 109.5 . . ?
N2S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_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_0dv-23-11-3
_database_code_depnum_ccdc_archive 'CCDC 1917249'
loop_
_audit_author_name
_audit_author_address
'Daniil Ivanov'
;SPbSU
Russia
;
_audit_update_record             
;
2019-05-20 deposited with the CCDC.	2019-06-18 downloaded from the CCDC.
;
_audit_creation_date             2019-05-20
_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         'C20 H20 N4 O6 S2, 2(C6 H10 N2)'
_chemical_formula_sum            'C32 H40 N8 O6 S2'
_chemical_formula_weight         696.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H22 N6 O6 S2'
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                   8.4094(5)
_cell_length_b                   13.2878(8)
_cell_length_c                   16.0580(6)
_cell_angle_alpha                89.298(4)
_cell_angle_beta                 78.292(4)
_cell_angle_gamma                72.505(5)
_cell_volume                     1673.47(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6986
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.0070
_cell_measurement_theta_min      4.3470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.918
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72705
_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            colorless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14698
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.162
_diffrn_reflns_theta_min         3.492
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3829
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    0.00   31.00   1.0000    1.6900
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   38.0000  -90.0000 31

#__ type_ start__ end____ width___ exp.time_
  2 omega   64.00  115.00   1.0000    1.6900
omega____ theta____ kappa____ phi______ frames
    -       40.3787  178.0000 -150.0000 51

#__ type_ start__ end____ width___ exp.time_
  3 omega   69.00  112.00   1.0000    1.6900
omega____ theta____ kappa____ phi______ frames
    -       40.3787  178.0000  -60.0000 43

#__ type_ start__ end____ width___ exp.time_
  4 omega  104.00  175.00   1.0000    6.7550
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000 -150.0000 71

#__ type_ start__ end____ width___ exp.time_
  5 omega  133.00  177.00   1.0000    6.7550
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000 -120.0000 44

#__ type_ start__ end____ width___ exp.time_
  6 omega  144.00  177.00   1.0000    6.7550
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000  -60.0000 33

#__ type_ start__ end____ width___ exp.time_
  7 omega  129.00  178.00   1.0000    6.7550
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000  -90.0000 49

#__ type_ start__ end____ width___ exp.time_
  8 omega  112.00  177.00   1.0000    6.7550
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000   30.0000 65

#__ type_ start__ end____ width___ exp.time_
  9 omega   98.00  124.00   1.0000    6.7550
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   89.00  129.00   1.0000    6.7550
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000  -60.0000 40

#__ type_ start__ end____ width___ exp.time_
 11 omega   83.00  177.00   1.0000    6.7550
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000    0.0000 94

#__ type_ start__ end____ width___ exp.time_
 12 omega  111.00  146.00   1.0000    6.7550
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000  -60.0000 35

#__ type_ start__ end____ width___ exp.time_
 13 omega   74.00  111.00   1.0000    6.7550
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000   30.0000 37

#__ type_ start__ end____ width___ exp.time_
 14 omega   87.00  112.00   1.0000    6.7550
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
 15 omega   62.00   90.00   1.0000    6.7550
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  -30.0000 28

#__ type_ start__ end____ width___ exp.time_
 16 omega   47.00   98.00   1.0000    6.7550
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  -60.0000 51

#__ type_ start__ end____ width___ exp.time_
 17 omega   60.00  115.00   1.0000    6.7550
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000 -180.0000 55

#__ type_ start__ end____ width___ exp.time_
 18 omega   36.00  114.00   1.0000    6.7550
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  -60.0000 78

#__ type_ start__ end____ width___ exp.time_
 19 omega   69.00  129.00   1.0000    1.6900
omega____ theta____ kappa____ phi______ frames
    -       40.3787 -178.0000   30.0000 60

#__ type_ start__ end____ width___ exp.time_
 20 omega   66.00  117.00   1.0000    1.6900
omega____ theta____ kappa____ phi______ frames
    -       40.3787 -178.0000  120.0000 51

#__ type_ start__ end____ width___ exp.time_
 21 omega   34.00   91.00   1.0000    6.7550
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000  -60.0000 57

#__ type_ start__ end____ width___ exp.time_
 22 omega   32.00   76.00   1.0000    6.7550
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000 -120.0000 44

#__ type_ start__ end____ width___ exp.time_
 23 omega   29.00  107.00   1.0000    6.7550
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000 -150.0000 78

#__ type_ start__ end____ width___ exp.time_
 24 omega   43.00   90.00   1.0000    6.7550
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   90.0000 47

#__ type_ start__ end____ width___ exp.time_
 25 omega -129.00   33.00   1.0000    1.6900
omega____ theta____ kappa____ phi______ frames
    -      -40.3787    0.0000  -90.0000 162

#__ type_ start__ end____ width___ exp.time_
 26 omega    3.00   28.00   1.0000    1.6900
omega____ theta____ kappa____ phi______ frames
    -       40.0000   88.0000   94.7449 25

#__ type_ start__ end____ width___ exp.time_
 27 omega    3.00   28.00   1.0000    1.6900
omega____ theta____ kappa____ phi______ frames
    -       40.0000   87.0000 -138.0388 25

#__ type_ start__ end____ width___ exp.time_
 28 omega -110.00  -41.00   1.0000    1.6900
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  -57.0000 -150.0000 69

#__ type_ start__ end____ width___ exp.time_
 29 omega  -39.00  -12.00   1.0000    1.6900
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  -57.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
 30 omega  -76.00  -26.00   1.0000    1.6900
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   19.0000   30.0000 50
;
_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      0.0213415000
_diffrn_orient_matrix_UB_12      0.1090567000
_diffrn_orient_matrix_UB_13      0.0150665000
_diffrn_orient_matrix_UB_21      -0.1756766000
_diffrn_orient_matrix_UB_22      0.0540564000
_diffrn_orient_matrix_UB_23      -0.0211525000
_diffrn_orient_matrix_UB_31      -0.0852241000
_diffrn_orient_matrix_UB_32      0.0013062000
_diffrn_orient_matrix_UB_33      0.0946102000
_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                5734
_reflns_number_total             6847
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6847
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      1.030
_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)+(0.0729P)²+0.4039P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1259
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H) groups
2. Restrained distances
 C11A-C10S = C11S-C10S = C9A-C10S = C9S-C10S
 1.53 with sigma of 0.02
 N4S-C8A = N4S-C8S = N4S-C12S = N4S-C12A
 1.47 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C12S) = Uanis(C12A) = Uanis(C8A) = Uanis(C8S)
4. Others
 Fixed Sof: H10A(0.5) H10B(0.5) H10C(0.5) H10D(0.5) C9A(0.5) H9AA(0.5)
 H9AB(0.5) C12S(0.5) H12A(0.5) H12B(0.5) C11A(0.5) H11A(0.5) H11B(0.5) C8S(0.5)
 H8SA(0.5) H8SB(0.5) C9S(0.5) H9SA(0.5) H9SB(0.5) C11S(0.5) H11C(0.5) H11D(0.5)
 C8A(0.5) H8AA(0.5) H8AB(0.5) C12A(0.5) H12C(0.5) H12D(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C2S(H2SA,H2SB), C3S(H3SA,H3SB), C20(H20A,H20B), C5S(H5SA,
 H5SB), C6S(H6SA,H6SB), C18(H18A,H18B), C17(H17A,H17B), C4S(H4SA,H4SB),
 C19(H19A,H19B), C10S(H10A,H10B), C10S(H10C,H10D), C9A(H9AA,H9AB), C12S(H12A,
 H12B), C11A(H11A,H11B), C8S(H8SA,H8SB), C9S(H9SA,H9SB), C11S(H11C,H11D),
 C8A(H8AA,H8AB), C12A(H12C,H12D)
5.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C2(H2), C12(H12), C5(H5), C4(H4), C3(H3)
5.c X=CH2 refined with riding coordinates:
 N3(H3A,H3B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S2 S 0.64082(5) 0.62677(3) 0.82279(3) 0.01171(11) Uani 1 1 d . . . . .
S1 S 0.67568(6) 0.34640(3) 0.62344(3) 0.01241(11) Uani 1 1 d . . . . .
O1 O 0.79395(18) 0.30378(10) 0.67642(9) 0.0178(3) Uani 1 1 d . . . . .
O4 O 0.64246(17) 0.55635(10) 0.89485(8) 0.0150(3) Uani 1 1 d . . . . .
O2 O 0.57163(19) 0.28652(10) 0.60352(9) 0.0187(3) Uani 1 1 d . . . . .
O5 O 0.74233(18) 0.57007(11) 0.74415(9) 0.0197(3) Uani 1 1 d . . . . .
O6 O 0.67604(19) 0.72208(11) 0.84358(10) 0.0227(3) Uani 1 1 d . . . . .
O3 O 0.4766(2) 0.64285(10) 0.61577(9) 0.0217(3) Uani 1 1 d . . . . .
N2 N 0.4505(2) 0.39894(12) 0.78136(10) 0.0137(3) Uani 1 1 d . . . . .
N3 N 0.4215(2) 0.43443(12) 0.92653(10) 0.0150(3) Uani 1 1 d . . . . .
H3A H 0.3816 0.4261 0.9790 0.018 Uiso 1 1 calc R . . . .
H3B H 0.4947 0.4685 0.9139 0.018 Uiso 1 1 calc R . . . .
N1 N 0.5468(2) 0.47106(11) 0.66191(10) 0.0134(3) Uani 1 1 d . . . . .
N4 N 0.2591(2) 0.34166(12) 0.87876(10) 0.0153(3) Uani 1 1 d . . . . .
N2S N 0.7553(2) 1.01131(12) 0.94367(11) 0.0170(3) Uani 1 1 d . . . . .
C15 C 0.3706(2) 0.39499(13) 0.86561(11) 0.0125(3) Uani 1 1 d . . . . .
N1S N 0.8317(3) 0.94997(14) 1.08158(13) 0.0279(4) Uani 1 1 d . . . . .
C8 C 0.4242(2) 0.66537(14) 0.81134(11) 0.0127(3) Uani 1 1 d . . . . .
C9 C 0.3212(3) 0.76795(14) 0.83829(12) 0.0160(4) Uani 1 1 d . . . . .
H9 H 0.3676 0.8152 0.8593 0.019 Uiso 1 1 calc R . . . .
C14 C 0.4529(2) 0.48464(13) 0.74487(11) 0.0118(3) Uani 1 1 d . . . . .
C13 C 0.3531(2) 0.59483(13) 0.77973(11) 0.0116(3) Uani 1 1 d . . . . .
C6 C 0.7031(3) 0.50433(14) 0.53065(11) 0.0153(4) Uani 1 1 d . . . . .
C7 C 0.5649(2) 0.55207(14) 0.60440(11) 0.0147(4) Uani 1 1 d . . . . .
C1 C 0.7737(2) 0.39605(15) 0.53250(12) 0.0150(4) Uani 1 1 d . . . . .
C10 C 0.1502(3) 0.80004(14) 0.83395(13) 0.0185(4) Uani 1 1 d . . . . .
H10 H 0.0834 0.8691 0.8505 0.022 Uiso 1 1 calc R . . . .
C11 C 0.0782(3) 0.72913(15) 0.80484(12) 0.0177(4) Uani 1 1 d . . . . .
H11 H -0.0370 0.7502 0.8032 0.021 Uiso 1 1 calc R . . . .
C2 C 0.9109(3) 0.33764(15) 0.47142(12) 0.0176(4) Uani 1 1 d . . . . .
H2 H 0.9564 0.2649 0.4738 0.021 Uiso 1 1 calc R . . . .
C12 C 0.1798(2) 0.62686(14) 0.77831(12) 0.0151(4) Uani 1 1 d . . . . .
H12 H 0.1319 0.5792 0.7594 0.018 Uiso 1 1 calc R . . . .
C5 C 0.7689(3) 0.55971(15) 0.46480(12) 0.0183(4) Uani 1 1 d . . . . .
H5 H 0.7218 0.6323 0.4622 0.022 Uiso 1 1 calc R . . . .
C4 C 0.9079(3) 0.50209(17) 0.40308(12) 0.0205(4) Uani 1 1 d . . . . .
H4 H 0.9550 0.5372 0.3590 0.025 Uiso 1 1 calc R . . . .
C3 C 0.9779(3) 0.39298(16) 0.40605(12) 0.0195(4) Uani 1 1 d . . . . .
H3 H 1.0703 0.3566 0.3639 0.023 Uiso 1 1 calc R . . . .
C16 C 0.2068(3) 0.29720(15) 0.80870(12) 0.0179(4) Uani 1 1 d . . . . .
H16A H 0.2360 0.2210 0.8115 0.021 Uiso 1 1 calc R . . . .
H16B H 0.2668 0.3130 0.7544 0.021 Uiso 1 1 calc R . . . .
C2S C 0.6960(3) 1.12645(14) 0.93414(13) 0.0197(4) Uani 1 1 d . . . . .
H2SA H 0.7569 1.1611 0.9635 0.024 Uiso 1 1 calc R . . . .
H2SB H 0.5753 1.1544 0.9589 0.024 Uiso 1 1 calc R . . . .
C1S C 0.7939(3) 0.97911(14) 1.01814(14) 0.0196(4) Uani 1 1 d . . . . .
C3S C 0.7286(3) 1.14731(14) 0.83978(13) 0.0194(4) Uani 1 1 d . . . . .
H3SA H 0.8504 1.1254 0.8167 0.023 Uiso 1 1 calc R . . . .
H3SB H 0.6840 1.2224 0.8325 0.023 Uiso 1 1 calc R . . . .
C20 C 0.1717(3) 0.32285(15) 0.96426(12) 0.0183(4) Uani 1 1 d . . . . .
H20A H 0.2075 0.3564 1.0073 0.022 Uiso 1 1 calc R . . . .
H20B H 0.2025 0.2476 0.9727 0.022 Uiso 1 1 calc R . . . .
C5S C 0.7072(3) 0.96903(15) 0.80469(13) 0.0213(4) Uani 1 1 d . . . . .
H5SA H 0.6474 0.9326 0.7763 0.026 Uiso 1 1 calc R . . . .
H5SB H 0.8279 0.9416 0.7796 0.026 Uiso 1 1 calc R . . . .
C6S C 0.6775(3) 0.94809(15) 0.89904(13) 0.0196(4) Uani 1 1 d . . . . .
H6SA H 0.5561 0.9669 0.9228 0.024 Uiso 1 1 calc R . . . .
H6SB H 0.7279 0.8736 0.9067 0.024 Uiso 1 1 calc R . . . .
C18 C -0.0790(3) 0.32276(15) 0.90223(15) 0.0227(4) Uani 1 1 d . . . . .
H18A H -0.2006 0.3550 0.9072 0.027 Uiso 1 1 calc R . . . .
H18B H -0.0572 0.2472 0.9071 0.027 Uiso 1 1 calc R . . . .
C17 C 0.0158(3) 0.34416(15) 0.81583(14) 0.0211(4) Uani 1 1 d . . . . .
H17A H -0.0190 0.3131 0.7709 0.025 Uiso 1 1 calc R . . . .
H17B H -0.0124 0.4197 0.8092 0.025 Uiso 1 1 calc R . . . .
C4S C 0.6441(3) 1.08749(15) 0.79133(14) 0.0215(4) Uani 1 1 d . . . . .
H4SA H 0.6703 1.0995 0.7311 0.026 Uiso 1 1 calc R . . . .
H4SB H 0.5213 1.1136 0.8111 0.026 Uiso 1 1 calc R . . . .
C19 C -0.0210(3) 0.36747(16) 0.97349(14) 0.0224(4) Uani 1 1 d . . . . .
H19A H -0.0775 0.3499 1.0281 0.027 Uiso 1 1 calc R . . . .
H19B H -0.0530 0.4438 0.9719 0.027 Uiso 1 1 calc R . . . .
N3S N 0.7407(4) 0.8531(2) 0.59757(17) 0.0584(8) Uani 1 1 d . . . . .
C7S C 0.5976(4) 0.8932(2) 0.60241(17) 0.0417(7) Uani 1 1 d . . . . .
C10S C 0.0752(4) 1.0435(2) 0.6201(2) 0.0432(6) Uani 1 1 d D . . . .
H10A H 0.0685 1.0839 0.5694 0.052 Uiso 0.5 1 calc R . P A 1
H10B H -0.0396 1.0544 0.6528 0.052 Uiso 0.5 1 calc R . P A 1
H10C H 0.0290 1.0201 0.6745 0.052 Uiso 0.5 1 calc R . P B 2
H10D H -0.0197 1.0894 0.5987 0.052 Uiso 0.5 1 calc R . P B 2
C9A C 0.1789(10) 1.0790(7) 0.6723(5) 0.051(2) Uani 0.5 1 d D . P C 1
H9AA H 0.1647 1.0479 0.7272 0.062 Uiso 0.5 1 calc R . P C 1
H9AB H 0.1322 1.1551 0.6824 0.062 Uiso 0.5 1 calc R . P C 1
C12S C 0.3115(9) 0.8823(5) 0.5906(4) 0.0382(11) Uani 0.5 1 d D . P C 2
H12A H 0.2735 0.8498 0.6422 0.046 Uiso 0.5 1 calc R . P C 2
H12B H 0.3734 0.8261 0.5474 0.046 Uiso 0.5 1 calc R . P C 2
C11A C 0.1645(11) 0.9226(6) 0.5943(6) 0.050(2) Uani 0.5 1 d D . P C 1
H11A H 0.1467 0.8826 0.6444 0.061 Uiso 0.5 1 calc R . P C 1
H11B H 0.1086 0.9018 0.5532 0.061 Uiso 0.5 1 calc R . P C 1
C8S C 0.3449(11) 1.0340(5) 0.6623(5) 0.0382(11) Uani 0.5 1 d D . P C 2
H8SA H 0.4253 1.0725 0.6649 0.046 Uiso 0.5 1 calc R . P C 2
H8SB H 0.3088 1.0131 0.7194 0.046 Uiso 0.5 1 calc R . P C 2
C9S C 0.1906(9) 1.1076(5) 0.6344(4) 0.0347(13) Uani 0.5 1 d D . P C 2
H9SA H 0.2264 1.1397 0.5823 0.042 Uiso 0.5 1 calc R . P C 2
H9SB H 0.1297 1.1635 0.6780 0.042 Uiso 0.5 1 calc R . P C 2
C11S C 0.1574(8) 0.9515(5) 0.5611(5) 0.0345(13) Uani 0.5 1 d D . P C 2
H11C H 0.1916 0.9739 0.5044 0.041 Uiso 0.5 1 calc R . P C 2
H11D H 0.0780 0.9121 0.5590 0.041 Uiso 0.5 1 calc R . P C 2
C8A C 0.3678(11) 1.0528(5) 0.6354(5) 0.0382(11) Uani 0.5 1 d D . P C 1
H8AA H 0.3874 1.0956 0.5873 0.046 Uiso 0.5 1 calc R . P C 1
H8AB H 0.4265 1.0668 0.6779 0.046 Uiso 0.5 1 calc R . P C 1
C12A C 0.3540(9) 0.8919(5) 0.5568(4) 0.0382(11) Uani 0.5 1 d D . P C 1
H12C H 0.4032 0.8157 0.5551 0.046 Uiso 0.5 1 calc R . P C 1
H12D H 0.3733 0.9149 0.4991 0.046 Uiso 0.5 1 calc R . P C 1
N4S N 0.4311(3) 0.94019(18) 0.60791(15) 0.0388(5) Uani 1 1 d 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
S2 O4 1.4787(12) . ?
S2 O5 1.4457(14) . ?
S2 O6 1.4420(14) . ?
S2 C8 1.7854(19) . ?
S1 O1 1.4237(13) . ?
S1 O2 1.4282(14) . ?
S1 N1 1.7245(16) . ?
S1 C1 1.750(2) . ?
O3 C7 1.205(2) . ?
N2 C15 1.391(2) . ?
N2 C14 1.278(2) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N3 C15 1.316(2) . ?
N1 C14 1.387(2) . ?
N1 C7 1.432(2) . ?
N4 C15 1.320(2) . ?
N4 C16 1.477(2) . ?
N4 C20 1.476(2) . ?
N2S C2S 1.476(2) . ?
N2S C1S 1.334(3) . ?
N2S C6S 1.477(2) . ?
N1S C1S 1.156(3) . ?
C8 C9 1.396(2) . ?
C8 C13 1.402(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.388(3) . ?
C14 C13 1.501(2) . ?
C13 C12 1.395(3) . ?
C6 C7 1.474(3) . ?
C6 C1 1.384(3) . ?
C6 C5 1.398(3) . ?
C1 C2 1.384(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.394(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.388(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.396(3) . ?
C12 H12 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.395(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.396(3) . ?
C3 H3 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.519(3) . ?
C2S H2SA 0.9700 . ?
C2S H2SB 0.9700 . ?
C2S C3S 1.521(3) . ?
C3S H3SA 0.9700 . ?
C3S H3SB 0.9700 . ?
C3S C4S 1.524(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C19 1.525(3) . ?
C5S H5SA 0.9700 . ?
C5S H5SB 0.9700 . ?
C5S C6S 1.521(3) . ?
C5S C4S 1.530(3) . ?
C6S H6SA 0.9700 . ?
C6S H6SB 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C17 1.523(3) . ?
C18 C19 1.522(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C4S H4SA 0.9700 . ?
C4S H4SB 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
N3S C7S 1.147(4) . ?
C7S N4S 1.335(4) . ?
C10S H10A 0.9700 . ?
C10S H10B 0.9700 . ?
C10S H10C 0.9700 . ?
C10S H10D 0.9700 . ?
C10S C9A 1.497(8) . ?
C10S C11A 1.576(8) . ?
C10S C9S 1.520(7) . ?
C10S C11S 1.458(6) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C8A 1.512(12) . ?
C12S H12A 0.9700 . ?
C12S H12B 0.9700 . ?
C12S C11S 1.507(9) . ?
C12S N4S 1.506(7) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C11A C12A 1.515(11) . ?
C8S H8SA 0.9700 . ?
C8S H8SB 0.9700 . ?
C8S C9S 1.518(10) . ?
C8S N4S 1.438(7) . ?
C9S H9SA 0.9700 . ?
C9S H9SB 0.9700 . ?
C11S H11C 0.9700 . ?
C11S H11D 0.9700 . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A N4S 1.470(7) . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C12A N4S 1.409(7) . ?

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
O4 S2 C8 103.63(8) . . ?
O5 S2 O4 111.60(8) . . ?
O5 S2 C8 106.58(8) . . ?
O6 S2 O4 111.69(8) . . ?
O6 S2 O5 115.75(9) . . ?
O6 S2 C8 106.58(8) . . ?
O1 S1 O2 119.54(8) . . ?
O1 S1 N1 110.51(8) . . ?
O1 S1 C1 110.56(9) . . ?
O2 S1 N1 108.85(8) . . ?
O2 S1 C1 111.90(8) . . ?
N1 S1 C1 92.04(8) . . ?
C14 N2 C15 123.90(16) . . ?
H3A N3 H3B 120.0 . . ?
C15 N3 H3A 120.0 . . ?
C15 N3 H3B 120.0 . . ?
C14 N1 S1 119.07(12) . . ?
C14 N1 C7 127.11(15) . . ?
C7 N1 S1 113.48(13) . . ?
C15 N4 C16 122.85(16) . . ?
C15 N4 C20 123.58(15) . . ?
C20 N4 C16 113.56(15) . . ?
C2S N2S C6S 115.64(15) . . ?
C1S N2S C2S 116.98(16) . . ?
C1S N2S C6S 117.92(16) . . ?
N3 C15 N2 119.01(17) . . ?
N3 C15 N4 124.35(17) . . ?
N4 C15 N2 116.28(16) . . ?
C9 C8 S2 118.49(14) . . ?
C9 C8 C13 119.32(17) . . ?
C13 C8 S2 122.13(13) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.49(17) . . ?
C10 C9 H9 119.8 . . ?
N2 C14 N1 114.80(16) . . ?
N2 C14 C13 126.60(17) . . ?
N1 C14 C13 118.34(15) . . ?
C8 C13 C14 124.08(16) . . ?
C12 C13 C8 119.68(16) . . ?
C12 C13 C14 116.23(15) . . ?
C1 C6 C7 114.22(17) . . ?
C1 C6 C5 120.23(18) . . ?
C5 C6 C7 125.47(17) . . ?
O3 C7 N1 124.01(18) . . ?
O3 C7 C6 127.41(17) . . ?
N1 C7 C6 108.56(15) . . ?
C6 C1 S1 111.47(15) . . ?
C6 C1 C2 122.91(18) . . ?
C2 C1 S1 125.53(15) . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.28(17) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.44(18) . . ?
C12 C11 H11 120.3 . . ?
C1 C2 H2 121.5 . . ?
C1 C2 C3 116.93(18) . . ?
C3 C2 H2 121.5 . . ?
C13 C12 H12 119.6 . . ?
C11 C12 C13 120.74(17) . . ?
C11 C12 H12 119.6 . . ?
C6 C5 H5 121.2 . . ?
C4 C5 C6 117.56(18) . . ?
C4 C5 H5 121.2 . . ?
C5 C4 H4 119.3 . . ?
C5 C4 C3 121.45(18) . . ?
C3 C4 H4 119.3 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.92(19) . . ?
C4 C3 H3 119.5 . . ?
N4 C16 H16A 109.7 . . ?
N4 C16 H16B 109.7 . . ?
N4 C16 C17 109.77(16) . . ?
H16A C16 H16B 108.2 . . ?
C17 C16 H16A 109.7 . . ?
C17 C16 H16B 109.7 . . ?
N2S C2S H2SA 110.0 . . ?
N2S C2S H2SB 110.0 . . ?
N2S C2S C3S 108.69(16) . . ?
H2SA C2S H2SB 108.3 . . ?
C3S C2S H2SA 110.0 . . ?
C3S C2S H2SB 110.0 . . ?
N1S C1S N2S 178.2(3) . . ?
C2S C3S H3SA 109.5 . . ?
C2S C3S H3SB 109.5 . . ?
C2S C3S C4S 110.89(17) . . ?
H3SA C3S H3SB 108.0 . . ?
C4S C3S H3SA 109.5 . . ?
C4S C3S H3SB 109.5 . . ?
N4 C20 H20A 109.6 . . ?
N4 C20 H20B 109.6 . . ?
N4 C20 C19 110.06(16) . . ?
H20A C20 H20B 108.2 . . ?
C19 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H5SA C5S H5SB 108.1 . . ?
C6S C5S H5SA 109.5 . . ?
C6S C5S H5SB 109.5 . . ?
C6S C5S C4S 110.81(17) . . ?
C4S C5S H5SA 109.5 . . ?
C4S C5S H5SB 109.5 . . ?
N2S C6S C5S 109.49(16) . . ?
N2S C6S H6SA 109.8 . . ?
N2S C6S H6SB 109.8 . . ?
C5S C6S H6SA 109.8 . . ?
C5S C6S H6SB 109.8 . . ?
H6SA C6S H6SB 108.2 . . ?
H18A C18 H18B 108.1 . . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
C19 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
C19 C18 C17 110.32(16) . . ?
C16 C17 C18 109.93(16) . . ?
C16 C17 H17A 109.7 . . ?
C16 C17 H17B 109.7 . . ?
C18 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C3S C4S C5S 110.46(16) . . ?
C3S C4S H4SA 109.6 . . ?
C3S C4S H4SB 109.6 . . ?
C5S C4S H4SA 109.6 . . ?
C5S C4S H4SB 109.6 . . ?
H4SA C4S H4SB 108.1 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C18 C19 C20 110.76(17) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
N3S C7S N4S 179.7(4) . . ?
H10A C10S H10B 108.4 . . ?
H10C C10S H10D 107.5 . . ?
C9A C10S H10A 110.1 . . ?
C9A C10S H10B 110.1 . . ?
C9A C10S C11A 108.0(5) . . ?
C11A C10S H10A 110.1 . . ?
C11A C10S H10B 110.1 . . ?
C9S C10S H10C 108.5 . . ?
C9S C10S H10D 108.5 . . ?
C11S C10S H10C 108.5 . . ?
C11S C10S H10D 108.5 . . ?
C11S C10S C9S 115.0(4) . . ?
C10S C9A H9AA 108.1 . . ?
C10S C9A H9AB 108.1 . . ?
C10S C9A C8A 116.7(6) . . ?
H9AA C9A H9AB 107.3 . . ?
C8A C9A H9AA 108.1 . . ?
C8A C9A H9AB 108.1 . . ?
H12A C12S H12B 107.7 . . ?
C11S C12S H12A 108.8 . . ?
C11S C12S H12B 108.8 . . ?
N4S C12S H12A 108.8 . . ?
N4S C12S H12B 108.8 . . ?
N4S C12S C11S 114.0(5) . . ?
C10S C11A H11A 108.4 . . ?
C10S C11A H11B 108.4 . . ?
H11A C11A H11B 107.5 . . ?
C12A C11A C10S 115.5(5) . . ?
C12A C11A H11A 108.4 . . ?
C12A C11A H11B 108.4 . . ?
H8SA C8S H8SB 107.6 . . ?
C9S C8S H8SA 108.6 . . ?
C9S C8S H8SB 108.6 . . ?
N4S C8S H8SA 108.6 . . ?
N4S C8S H8SB 108.6 . . ?
N4S C8S C9S 114.6(6) . . ?
C10S C9S H9SA 110.0 . . ?
C10S C9S H9SB 110.0 . . ?
C8S C9S C10S 108.3(5) . . ?
C8S C9S H9SA 110.0 . . ?
C8S C9S H9SB 110.0 . . ?
H9SA C9S H9SB 108.4 . . ?
C10S C11S C12S 109.3(5) . . ?
C10S C11S H11C 109.8 . . ?
C10S C11S H11D 109.8 . . ?
C12S C11S H11C 109.8 . . ?
C12S C11S H11D 109.8 . . ?
H11C C11S H11D 108.3 . . ?
C9A C8A H8AA 110.2 . . ?
C9A C8A H8AB 110.2 . . ?
H8AA C8A H8AB 108.5 . . ?
N4S C8A C9A 107.4(6) . . ?
N4S C8A H8AA 110.2 . . ?
N4S C8A H8AB 110.2 . . ?
C11A C12A H12C 110.0 . . ?
C11A C12A H12D 110.0 . . ?
H12C C12A H12D 108.3 . . ?
N4S C12A C11A 108.6(5) . . ?
N4S C12A H12C 110.0 . . ?
N4S C12A H12D 110.0 . . ?
C7S N4S C12S 123.0(3) . . ?
C7S N4S C8S 119.9(4) . . ?
C7S N4S C8A 116.0(4) . . ?
C7S N4S C12A 115.1(3) . . ?
C8S N4S C12S 112.6(5) . . ?
C12A N4S C8A 123.9(5) . . ?

_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_0dv-23-11-1
_database_code_depnum_ccdc_archive 'CCDC 1917248'
loop_
_audit_author_name
_audit_author_address
'Daniil Ivanov'
;SPbSU
Russia
;
_audit_update_record             
;
2019-05-20 deposited with the CCDC.	2019-06-18 downloaded from the CCDC.
;
_audit_creation_date             2017-01-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.24 svn.r3356 for OlexSys, GUI svn.r5267)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C19 H20 N4 O6 S2), C5 H10 N2'
_chemical_formula_sum            'C43 H50 N10 O12 S4'
_chemical_formula_weight         1027.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H22 N6 O6 S2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.0019(4)
_cell_length_b                   15.8441(8)
_cell_length_c                   20.2939(9)
_cell_angle_alpha                84.309(4)
_cell_angle_beta                 84.453(4)
_cell_angle_gamma                80.817(4)
_cell_volume                     2518.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10332
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.5310
_cell_measurement_theta_min      3.0170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            47338
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.155
_diffrn_reflns_theta_min         2.700
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.8860
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -47.00   36.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241   38.0000   60.0000 83

#__ type_ start__ end____ width___ exp.time_
  2 omega   15.00   46.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241   57.0000   60.0000 31

#__ type_ start__ end____ width___ exp.time_
  3 omega  -48.00   42.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241   38.0000  -30.0000 90

#__ type_ start__ end____ width___ exp.time_
  4 omega  -72.00   11.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241  112.0000   58.0000 83

#__ type_ start__ end____ width___ exp.time_
  5 omega  -92.00    6.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241  -77.0000 -180.0000 98

#__ type_ start__ end____ width___ exp.time_
  6 omega   29.00   65.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616  -99.0000  -30.0000 36

#__ type_ start__ end____ width___ exp.time_
  7 omega  -21.00    6.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616  -99.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
  8 omega  -62.00   -2.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241    0.0000  -30.0000 60

#__ type_ start__ end____ width___ exp.time_
  9 omega  -91.00    8.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241  -77.0000   30.0000 99

#__ type_ start__ end____ width___ exp.time_
 10 omega  -91.00   -1.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241  -57.0000  -90.0000 90

#__ type_ start__ end____ width___ exp.time_
 11 omega  -36.00   -2.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241  -57.0000   60.0000 34

#__ type_ start__ end____ width___ exp.time_
 12 omega  -47.00   53.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616  -77.0000 -180.0000 100
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0184639000
_diffrn_orient_matrix_UB_12      -0.0060859000
_diffrn_orient_matrix_UB_13      0.0337838000
_diffrn_orient_matrix_UB_21      -0.0669729000
_diffrn_orient_matrix_UB_22      -0.0247218000
_diffrn_orient_matrix_UB_23      0.0074626000
_diffrn_orient_matrix_UB_31      0.0573698000
_diffrn_orient_matrix_UB_32      -0.0377274000
_diffrn_orient_matrix_UB_33      -0.0067162000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11387
_reflns_number_total             14394
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.51
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         14394
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0489
_refine_ls_restrained_S_all      1.028
_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)+(0.0518P)²+1.8212P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1218
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C17B-C16A = C17A-C16A
 1.52 with sigma of 0.002
3. Others
 Fixed Sof: H16A(0.55) H16B(0.55) H16C(0.45) H16D(0.45) C17A(0.55) H17A(0.55)
 H17B(0.55) H17C(0.55) C17B(0.45) H1BA(0.45) H1BB(0.45) H1BC(0.45)
4.a Secondary CH2 refined with riding coordinates:
 C18(H18C,H18D), C16(H16E,H16F), C18A(H18A,H18B), C16A(H16A,H16B), C16A(H16C,
 H16D), C4S(H4SA,H4SB), C2S(H2SA,H2SB)
4.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C11(H11), C4A(H4A), C2A(H2A), C9A(H9A), C5A(H5A), C5(H5),
 C12A(H12A), C9(H9), C10(H10), C11A(H11A), C4(H4), C2(H2), C10A(H10A), C3A(H3A),
  C3(H3)
4.c X=CH2 refined with riding coordinates:
 N3(H3B,H3C), N3A(H3AA,H3AB)
4.d Idealised Me refined as rotating group:
 C19(H19D,H19E,H19F), C17(H17D,H17E,H17F), C19A(H19A,H19B,H19C), C3S(H3SA,H3SB,
 H3SC), C5S(H5SA,H5SB,H5SC), C17A(H17A,H17B,H17C), C17B(H1BA,H1BB,H1BC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S2A S 0.55967(5) 0.51089(2) 0.28166(2) 0.01395(8) Uani 1 1 d . . . . .
S1 S 0.82516(5) -0.03149(2) 0.35386(2) 0.01401(8) Uani 1 1 d . . . . .
S2 S 0.95769(5) 0.18228(2) 0.19478(2) 0.01583(9) Uani 1 1 d . . . . .
S1A S 0.67697(6) 0.73024(3) 0.13129(2) 0.01712(9) Uani 1 1 d . . . . .
O3 O 0.78998(16) -0.02063(7) 0.16768(6) 0.0185(2) Uani 1 1 d . . . . .
O3A O 0.74288(16) 0.71315(7) 0.31527(6) 0.0183(2) Uani 1 1 d . . . . .
O6 O 1.02734(15) 0.24766(7) 0.14945(6) 0.0183(2) Uani 1 1 d . . . . .
O6A O 0.48584(15) 0.44781(7) 0.32796(6) 0.0176(2) Uani 1 1 d . . . . .
O5A O 0.46645(15) 0.59695(7) 0.28412(7) 0.0210(3) Uani 1 1 d . . . . .
O2 O 0.68245(16) -0.05921(8) 0.39277(6) 0.0197(2) Uani 1 1 d . . . . .
O1 O 0.92391(16) 0.02183(8) 0.38113(6) 0.0211(3) Uani 1 1 d . . . . .
O4A O 0.59406(16) 0.48409(9) 0.21437(6) 0.0234(3) Uani 1 1 d . . . . .
O5 O 1.05876(16) 0.09812(8) 0.19252(8) 0.0267(3) Uani 1 1 d . . . . .
O1A O 0.57487(18) 0.67658(8) 0.10636(7) 0.0251(3) Uani 1 1 d . . . . .
O2A O 0.81163(18) 0.76069(8) 0.08914(7) 0.0248(3) Uani 1 1 d . . . . .
O4 O 0.91665(16) 0.20733(9) 0.26220(7) 0.0246(3) Uani 1 1 d . . . . .
N1 N 0.76546(17) 0.01443(8) 0.27758(7) 0.0133(3) Uani 1 1 d . . . . .
N4 N 0.33765(18) 0.21155(9) 0.34808(7) 0.0157(3) Uani 1 1 d . . . . .
N2 N 0.59272(17) 0.12014(9) 0.32925(7) 0.0153(3) Uani 1 1 d . . . . .
N1A N 0.75142(18) 0.68267(8) 0.20461(7) 0.0156(3) Uani 1 1 d . . . . .
N4A N 1.16594(19) 0.48809(9) 0.11895(7) 0.0181(3) Uani 1 1 d . . . . .
N3 N 0.58876(18) 0.26784(9) 0.31864(8) 0.0187(3) Uani 1 1 d . . . . .
H3B H 0.5382 0.3194 0.3225 0.022 Uiso 1 1 calc R . . . .
H3C H 0.6960 0.2585 0.3072 0.022 Uiso 1 1 calc R . . . .
N3A N 0.91756(19) 0.43163(9) 0.15418(7) 0.0189(3) Uani 1 1 d . . . . .
H3AA H 0.9656 0.3806 0.1466 0.023 Uiso 1 1 calc R . . . .
H3AB H 0.8128 0.4405 0.1695 0.023 Uiso 1 1 calc R . . . .
N2A N 0.91802(19) 0.57883(9) 0.14897(8) 0.0194(3) Uani 1 1 d . . . . .
N2S N 0.3933(2) 0.71951(11) 0.46260(8) 0.0273(4) Uani 1 1 d . . . . .
C13 C 0.6323(2) 0.13830(9) 0.20657(8) 0.0137(3) Uani 1 1 d . . . . .
C7A C 0.6939(2) 0.73052(10) 0.26086(8) 0.0147(3) Uani 1 1 d . . . . .
C7 C 0.8291(2) -0.03600(10) 0.22349(8) 0.0136(3) Uani 1 1 d . . . . .
C15 C 0.5017(2) 0.20289(10) 0.33031(8) 0.0148(3) Uani 1 1 d . . . . .
C6 C 0.9457(2) -0.11179(10) 0.24972(8) 0.0138(3) Uani 1 1 d . . . . .
C14 C 0.6615(2) 0.09406(10) 0.27372(8) 0.0136(3) Uani 1 1 d . . . . .
C8A C 0.7634(2) 0.51358(10) 0.30993(8) 0.0145(3) Uani 1 1 d . . . . .
C14A C 0.8543(2) 0.60286(10) 0.20543(9) 0.0158(3) Uani 1 1 d . . . . .
C6A C 0.5714(2) 0.80566(10) 0.23905(8) 0.0152(3) Uani 1 1 d . . . . .
C1 C 0.9545(2) -0.11748(10) 0.31787(8) 0.0146(3) Uani 1 1 d . . . . .
C13A C 0.8858(2) 0.55602(10) 0.27152(8) 0.0147(3) Uani 1 1 d . . . . .
C12 C 0.4709(2) 0.14227(10) 0.18454(8) 0.0155(3) Uani 1 1 d . . . . .
H12 H 0.3861 0.1201 0.2123 0.019 Uiso 1 1 calc R . . . .
C11 C 0.4361(2) 0.17915(11) 0.12144(9) 0.0179(3) Uani 1 1 d . . . . .
H11 H 0.3286 0.1814 0.1070 0.021 Uiso 1 1 calc R . . . .
C8 C 0.7570(2) 0.17594(10) 0.16568(9) 0.0154(3) Uani 1 1 d . . . . .
C1A C 0.5516(2) 0.81377(10) 0.17176(9) 0.0168(3) Uani 1 1 d . . . . .
C4A C 0.3720(2) 0.93297(11) 0.25056(9) 0.0198(3) Uani 1 1 d . . . . .
H4A H 0.3093 0.9736 0.2769 0.024 Uiso 1 1 calc R . . . .
C2A C 0.4447(2) 0.88070(11) 0.14153(9) 0.0197(3) Uani 1 1 d . . . . .
H2A H 0.4338 0.8854 0.0961 0.024 Uiso 1 1 calc R . . . .
C9A C 0.8035(2) 0.47200(10) 0.37120(9) 0.0179(3) Uani 1 1 d . . . . .
H9A H 0.7256 0.4415 0.3962 0.022 Uiso 1 1 calc R . . . .
C5A C 0.4814(2) 0.86585(10) 0.27985(9) 0.0172(3) Uani 1 1 d . . . . .
H5A H 0.4941 0.8613 0.3252 0.021 Uiso 1 1 calc R . . . .
C5 C 1.0414(2) -0.17376(10) 0.21172(9) 0.0168(3) Uani 1 1 d . . . . .
H5 H 1.0353 -0.1711 0.1660 0.020 Uiso 1 1 calc R . . . .
C15A C 1.0047(2) 0.49638(10) 0.14240(8) 0.0168(3) Uani 1 1 d . . . . .
C12A C 1.0439(2) 0.55551(10) 0.29494(9) 0.0181(3) Uani 1 1 d . . . . .
H12A H 1.1263 0.5813 0.2685 0.022 Uiso 1 1 calc R . . . .
C18 C 0.2350(2) 0.29750(10) 0.34605(9) 0.0181(3) Uani 1 1 d . . . . .
H18C H 0.2915 0.3358 0.3676 0.022 Uiso 1 1 calc R . . . .
H18D H 0.1254 0.2941 0.3703 0.022 Uiso 1 1 calc R . . . .
C9 C 0.7212(2) 0.21283(11) 0.10263(9) 0.0194(3) Uani 1 1 d . . . . .
H9 H 0.8037 0.2377 0.0754 0.023 Uiso 1 1 calc R . . . .
C10 C 0.5624(2) 0.21269(11) 0.07994(9) 0.0201(3) Uani 1 1 d . . . . .
H10 H 0.5408 0.2351 0.0370 0.024 Uiso 1 1 calc R . . . .
C11A C 1.0795(2) 0.51681(11) 0.35752(9) 0.0200(3) Uani 1 1 d . . . . .
H11A H 1.1836 0.5187 0.3736 0.024 Uiso 1 1 calc R . . . .
C4 C 1.1464(2) -0.23969(10) 0.24471(9) 0.0191(3) Uani 1 1 d . . . . .
H4 H 1.2144 -0.2808 0.2203 0.023 Uiso 1 1 calc R . . . .
C2 C 1.0538(2) -0.18438(10) 0.35178(9) 0.0181(3) Uani 1 1 d . . . . .
H2 H 1.0552 -0.1884 0.3978 0.022 Uiso 1 1 calc R . . . .
C16 C 0.2456(2) 0.13718(10) 0.36509(9) 0.0178(3) Uani 1 1 d . . . . .
H16E H 0.3135 0.0865 0.3479 0.021 Uiso 1 1 calc R . . . .
H16F H 0.1396 0.1479 0.3440 0.021 Uiso 1 1 calc R . . . .
C10A C 0.9591(2) 0.47538(11) 0.39584(9) 0.0201(3) Uani 1 1 d . . . . .
H10A H 0.9819 0.4498 0.4379 0.024 Uiso 1 1 calc R . . . .
C3A C 0.3544(2) 0.94060(11) 0.18242(10) 0.0210(4) Uani 1 1 d . . . . .
H3A H 0.2810 0.9865 0.1640 0.025 Uiso 1 1 calc R . . . .
C18A C 1.2543(2) 0.40449(11) 0.09873(9) 0.0193(3) Uani 1 1 d . . . . .
H18A H 1.2308 0.3599 0.1332 0.023 Uiso 1 1 calc R . . . .
H18B H 1.3758 0.4053 0.0944 0.023 Uiso 1 1 calc R . . . .
N1S N 0.1046(3) 0.69942(13) 0.51223(12) 0.0449(5) Uani 1 1 d . . . . .
C3 C 1.1519(2) -0.24556(10) 0.31333(9) 0.0203(3) Uani 1 1 d . . . . .
H3 H 1.2220 -0.2910 0.3340 0.024 Uiso 1 1 calc R . . . .
C19 C 0.2094(2) 0.33354(11) 0.27487(10) 0.0235(4) Uani 1 1 d . . . . .
H19D H 0.1679 0.2921 0.2517 0.035 Uiso 1 1 calc GR . . . .
H19E H 0.3156 0.3460 0.2530 0.035 Uiso 1 1 calc GR . . . .
H19F H 0.1283 0.3852 0.2749 0.035 Uiso 1 1 calc GR . . . .
C17 C 0.2085(3) 0.12084(13) 0.43970(9) 0.0269(4) Uani 1 1 d . . . . .
H17D H 0.1394 0.0761 0.4488 0.040 Uiso 1 1 calc GR . . . .
H17E H 0.1492 0.1724 0.4573 0.040 Uiso 1 1 calc GR . . . .
H17F H 0.3133 0.1037 0.4601 0.040 Uiso 1 1 calc GR . . . .
C1S C 0.2408(3) 0.70788(13) 0.49117(10) 0.0302(4) Uani 1 1 d . . . . .
C16A C 1.2611(2) 0.56200(12) 0.10825(9) 0.0234(4) Uani 1 1 d D . . . .
H16A H 1.3655 0.5478 0.1303 0.028 Uiso 0.55 1 calc R . P A 1
H16B H 1.1936 0.6111 0.1279 0.028 Uiso 0.55 1 calc R . P A 1
H16C H 1.3795 0.5415 0.1150 0.028 Uiso 0.45 1 calc R . P B 2
H16D H 1.2176 0.6018 0.1414 0.028 Uiso 0.45 1 calc R . P B 2
C19A C 1.2002(3) 0.38298(13) 0.03327(10) 0.0285(4) Uani 1 1 d . . . . .
H19A H 1.2349 0.4232 -0.0019 0.043 Uiso 1 1 calc GR . . . .
H19B H 1.0789 0.3861 0.0362 0.043 Uiso 1 1 calc GR . . . .
H19C H 1.2527 0.3260 0.0243 0.043 Uiso 1 1 calc GR . . . .
C4S C 0.4661(3) 0.79279(13) 0.48159(11) 0.0304(4) Uani 1 1 d . . . . .
H4SA H 0.5639 0.8018 0.4511 0.036 Uiso 1 1 calc R . . . .
H4SB H 0.5049 0.7791 0.5258 0.036 Uiso 1 1 calc R . . . .
C3S C 0.6170(3) 0.60227(15) 0.50442(10) 0.0326(5) Uani 1 1 d . . . . .
H3SA H 0.6802 0.5480 0.4934 0.049 Uiso 1 1 calc GR . . . .
H3SB H 0.5430 0.5939 0.5439 0.049 Uiso 1 1 calc GR . . . .
H3SC H 0.6942 0.6402 0.5120 0.049 Uiso 1 1 calc GR . . . .
C5S C 0.3400(3) 0.87459(14) 0.48095(12) 0.0368(5) Uani 1 1 d . . . . .
H5SA H 0.3003 0.8882 0.4374 0.055 Uiso 1 1 calc GR . . . .
H5SB H 0.3939 0.9206 0.4922 0.055 Uiso 1 1 calc GR . . . .
H5SC H 0.2456 0.8670 0.5128 0.055 Uiso 1 1 calc GR . . . .
C2S C 0.5126(3) 0.64116(14) 0.44768(10) 0.0308(4) Uani 1 1 d . . . . .
H2SA H 0.5890 0.6549 0.4094 0.037 Uiso 1 1 calc R . . . .
H2SB H 0.4484 0.5987 0.4358 0.037 Uiso 1 1 calc R . . . .
C17A C 1.3030(11) 0.5852(5) 0.03469(17) 0.0371(16) Uani 0.55 1 d D . P C 1
H17A H 1.3739 0.5375 0.0156 0.056 Uiso 0.55 1 calc GR . P C 1
H17B H 1.3618 0.6341 0.0293 0.056 Uiso 0.55 1 calc GR . P C 1
H17C H 1.1998 0.5988 0.0127 0.056 Uiso 0.55 1 calc GR . P C 1
C17B C 1.2505(15) 0.6099(7) 0.0398(3) 0.049(3) Uani 0.45 1 d D . P C 2
H1BA H 1.2911 0.5709 0.0065 0.074 Uiso 0.45 1 calc GR . P C 2
H1BB H 1.3191 0.6549 0.0359 0.074 Uiso 0.45 1 calc GR . P C 2
H1BC H 1.1346 0.6342 0.0338 0.074 Uiso 0.45 1 calc GR . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S2A O6A 1.4581(12) . ?
S2A O5A 1.4491(12) . ?
S2A O4A 1.4579(13) . ?
S2A C8A 1.7878(17) . ?
S1 O2 1.4274(12) . ?
S1 O1 1.4265(12) . ?
S1 N1 1.7212(14) . ?
S1 C1 1.7497(16) . ?
S2 O6 1.4581(12) . ?
S2 O5 1.4475(13) . ?
S2 O4 1.4550(14) . ?
S2 C8 1.7846(17) . ?
S1A O1A 1.4259(14) . ?
S1A O2A 1.4253(13) . ?
S1A N1A 1.7154(15) . ?
S1A C1A 1.7507(17) . ?
O3 C7 1.196(2) . ?
O3A C7A 1.199(2) . ?
N1 C7 1.428(2) . ?
N1 C14 1.3956(19) . ?
N4 C15 1.316(2) . ?
N4 C18 1.473(2) . ?
N4 C16 1.482(2) . ?
N2 C15 1.396(2) . ?
N2 C14 1.282(2) . ?
N1A C7A 1.431(2) . ?
N1A C14A 1.394(2) . ?
N4A C15A 1.322(2) . ?
N4A C18A 1.475(2) . ?
N4A C16A 1.483(2) . ?
N3 H3B 0.8600 . ?
N3 H3C 0.8600 . ?
N3 C15 1.322(2) . ?
N3A H3AA 0.8600 . ?
N3A H3AB 0.8600 . ?
N3A C15A 1.320(2) . ?
N2A C14A 1.276(2) . ?
N2A C15A 1.390(2) . ?
N2S C1S 1.332(3) . ?
N2S C4S 1.478(3) . ?
N2S C2S 1.478(3) . ?
C13 C14 1.491(2) . ?
C13 C12 1.397(2) . ?
C13 C8 1.404(2) . ?
C7A C6A 1.477(2) . ?
C7 C6 1.486(2) . ?
C6 C1 1.385(2) . ?
C6 C5 1.393(2) . ?
C8A C13A 1.406(2) . ?
C8A C9A 1.389(2) . ?
C14A C13A 1.490(2) . ?
C6A C1A 1.381(2) . ?
C6A C5A 1.391(2) . ?
C1 C2 1.386(2) . ?
C13A C12A 1.392(2) . ?
C12 H12 0.9300 . ?
C12 C11 1.388(2) . ?
C11 H11 0.9300 . ?
C11 C10 1.389(2) . ?
C8 C9 1.389(2) . ?
C1A C2A 1.384(2) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.389(2) . ?
C4A C3A 1.395(3) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.390(2) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.397(2) . ?
C5A H5A 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.391(2) . ?
C12A H12A 0.9300 . ?
C12A C11A 1.389(3) . ?
C18 H18C 0.9700 . ?
C18 H18D 0.9700 . ?
C18 C19 1.520(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.393(2) . ?
C10 H10 0.9300 . ?
C11A H11A 0.9300 . ?
C11A C10A 1.386(2) . ?
C4 H4 0.9300 . ?
C4 C3 1.391(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.398(2) . ?
C16 H16E 0.9700 . ?
C16 H16F 0.9700 . ?
C16 C17 1.519(3) . ?
C10A H10A 0.9300 . ?
C3A H3A 0.9300 . ?
C18A H18A 0.9700 . ?
C18A H18B 0.9700 . ?
C18A C19A 1.522(3) . ?
N1S C1S 1.155(3) . ?
C3 H3 0.9300 . ?
C19 H19D 0.9600 . ?
C19 H19E 0.9600 . ?
C19 H19F 0.9600 . ?
C17 H17D 0.9600 . ?
C17 H17E 0.9600 . ?
C17 H17F 0.9600 . ?
C16A H16A 0.9700 . ?
C16A H16B 0.9700 . ?
C16A H16C 0.9700 . ?
C16A H16D 0.9700 . ?
C16A C17A 1.5198(19) . ?
C16A C17B 1.518(2) . ?
C19A H19A 0.9600 . ?
C19A H19B 0.9600 . ?
C19A H19C 0.9600 . ?
C4S H4SA 0.9700 . ?
C4S H4SB 0.9700 . ?
C4S C5S 1.510(3) . ?
C3S H3SA 0.9600 . ?
C3S H3SB 0.9600 . ?
C3S H3SC 0.9600 . ?
C3S C2S 1.512(3) . ?
C5S H5SA 0.9600 . ?
C5S H5SB 0.9600 . ?
C5S H5SC 0.9600 . ?
C2S H2SA 0.9700 . ?
C2S H2SB 0.9700 . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C17B H1BA 0.9600 . ?
C17B H1BB 0.9600 . ?
C17B H1BC 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
O6A S2A O4A 112.88(8) . . ?
O6A S2A C8A 104.85(7) . . ?
O5A S2A O6A 113.23(7) . . ?
O5A S2A O4A 113.10(8) . . ?
O5A S2A C8A 106.49(7) . . ?
O4A S2A C8A 105.38(8) . . ?
O2 S1 N1 109.91(7) . . ?
O2 S1 C1 111.11(7) . . ?
O1 S1 O2 119.55(8) . . ?
O1 S1 N1 109.65(7) . . ?
O1 S1 C1 111.29(8) . . ?
N1 S1 C1 91.82(7) . . ?
O6 S2 C8 104.94(8) . . ?
O5 S2 O6 113.18(8) . . ?
O5 S2 O4 112.64(9) . . ?
O5 S2 C8 107.33(8) . . ?
O4 S2 O6 113.39(8) . . ?
O4 S2 C8 104.44(8) . . ?
O1A S1A N1A 109.48(8) . . ?
O1A S1A C1A 111.36(8) . . ?
O2A S1A O1A 119.61(8) . . ?
O2A S1A N1A 110.03(8) . . ?
O2A S1A C1A 111.11(8) . . ?
N1A S1A C1A 91.70(8) . . ?
C7 N1 S1 114.33(10) . . ?
C14 N1 S1 119.22(11) . . ?
C14 N1 C7 126.45(14) . . ?
C15 N4 C18 120.07(14) . . ?
C15 N4 C16 122.67(14) . . ?
C18 N4 C16 117.06(13) . . ?
C14 N2 C15 119.13(14) . . ?
C7A N1A S1A 114.21(11) . . ?
C14A N1A S1A 119.58(11) . . ?
C14A N1A C7A 126.18(14) . . ?
C15A N4A C18A 120.08(14) . . ?
C15A N4A C16A 122.11(14) . . ?
C18A N4A C16A 117.71(14) . . ?
H3B N3 H3C 120.0 . . ?
C15 N3 H3B 120.0 . . ?
C15 N3 H3C 120.0 . . ?
H3AA N3A H3AB 120.0 . . ?
C15A N3A H3AA 120.0 . . ?
C15A N3A H3AB 120.0 . . ?
C14A N2A C15A 121.42(15) . . ?
C1S N2S C4S 117.16(18) . . ?
C1S N2S C2S 116.38(17) . . ?
C2S N2S C4S 117.36(17) . . ?
C12 C13 C14 117.11(14) . . ?
C12 C13 C8 119.44(15) . . ?
C8 C13 C14 123.45(14) . . ?
O3A C7A N1A 125.04(15) . . ?
O3A C7A C6A 126.84(15) . . ?
N1A C7A C6A 108.07(14) . . ?
O3 C7 N1 125.43(15) . . ?
O3 C7 C6 126.70(15) . . ?
N1 C7 C6 107.83(13) . . ?
N4 C15 N2 118.34(14) . . ?
N4 C15 N3 123.91(15) . . ?
N3 C15 N2 117.50(14) . . ?
C1 C6 C7 114.15(14) . . ?
C1 C6 C5 120.43(15) . . ?
C5 C6 C7 125.42(15) . . ?
N1 C14 C13 118.13(14) . . ?
N2 C14 N1 115.73(14) . . ?
N2 C14 C13 126.04(14) . . ?
C13A C8A S2A 121.83(13) . . ?
C9A C8A S2A 119.43(12) . . ?
C9A C8A C13A 118.74(15) . . ?
N1A C14A C13A 117.44(14) . . ?
N2A C14A N1A 116.06(15) . . ?
N2A C14A C13A 126.43(15) . . ?
C1A C6A C7A 114.06(14) . . ?
C1A C6A C5A 120.30(16) . . ?
C5A C6A C7A 125.64(16) . . ?
C6 C1 S1 111.60(12) . . ?
C6 C1 C2 122.77(15) . . ?
C2 C1 S1 125.63(14) . . ?
C8A C13A C14A 122.69(15) . . ?
C12A C13A C8A 120.02(15) . . ?
C12A C13A C14A 117.29(14) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 C13 120.44(15) . . ?
C11 C12 H12 119.8 . . ?
C12 C11 H11 120.1 . . ?
C12 C11 C10 119.87(16) . . ?
C10 C11 H11 120.1 . . ?
C13 C8 S2 121.14(13) . . ?
C9 C8 S2 119.08(12) . . ?
C9 C8 C13 119.70(15) . . ?
C6A C1A S1A 111.75(12) . . ?
C6A C1A C2A 122.82(16) . . ?
C2A C1A S1A 125.43(14) . . ?
C5A C4A H4A 119.4 . . ?
C5A C4A C3A 121.25(16) . . ?
C3A C4A H4A 119.4 . . ?
C1A C2A H2A 121.6 . . ?
C1A C2A C3A 116.80(17) . . ?
C3A C2A H2A 121.6 . . ?
C8A C9A H9A 119.5 . . ?
C8A C9A C10A 120.91(15) . . ?
C10A C9A H9A 119.5 . . ?
C6A C5A H5A 121.1 . . ?
C4A C5A C6A 117.75(16) . . ?
C4A C5A H5A 121.1 . . ?
C6 C5 H5 121.3 . . ?
C4 C5 C6 117.49(16) . . ?
C4 C5 H5 121.3 . . ?
N4A C15A N2A 117.93(15) . . ?
N3A C15A N4A 123.68(15) . . ?
N3A C15A N2A 118.09(15) . . ?
C13A C12A H12A 119.7 . . ?
C11A C12A C13A 120.56(15) . . ?
C11A C12A H12A 119.7 . . ?
N4 C18 H18C 109.4 . . ?
N4 C18 H18D 109.4 . . ?
N4 C18 C19 111.05(14) . . ?
H18C C18 H18D 108.0 . . ?
C19 C18 H18C 109.4 . . ?
C19 C18 H18D 109.4 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.31(16) . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 120.10(16) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12A C11A H11A 120.2 . . ?
C10A C11A C12A 119.69(16) . . ?
C10A C11A H11A 120.2 . . ?
C5 C4 H4 119.2 . . ?
C5 C4 C3 121.55(16) . . ?
C3 C4 H4 119.2 . . ?
C1 C2 H2 121.7 . . ?
C1 C2 C3 116.58(16) . . ?
C3 C2 H2 121.7 . . ?
N4 C16 H16E 109.3 . . ?
N4 C16 H16F 109.3 . . ?
N4 C16 C17 111.62(14) . . ?
H16E C16 H16F 108.0 . . ?
C17 C16 H16E 109.3 . . ?
C17 C16 H16F 109.3 . . ?
C9A C10A H10A 120.0 . . ?
C11A C10A C9A 119.95(17) . . ?
C11A C10A H10A 120.0 . . ?
C4A C3A H3A 119.5 . . ?
C2A C3A C4A 121.08(16) . . ?
C2A C3A H3A 119.5 . . ?
N4A C18A H18A 109.1 . . ?
N4A C18A H18B 109.1 . . ?
N4A C18A C19A 112.49(15) . . ?
H18A C18A H18B 107.8 . . ?
C19A C18A H18A 109.1 . . ?
C19A C18A H18B 109.1 . . ?
C4 C3 C2 121.12(16) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
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 . . ?
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 . . ?
N1S C1S N2S 175.8(2) . . ?
N4A C16A H16A 109.4 . . ?
N4A C16A H16B 109.4 . . ?
N4A C16A H16C 108.7 . . ?
N4A C16A H16D 108.7 . . ?
N4A C16A C17A 111.3(4) . . ?
N4A C16A C17B 114.2(6) . . ?
H16A C16A H16B 108.0 . . ?
H16C C16A H16D 107.6 . . ?
C17A C16A H16A 109.4 . . ?
C17A C16A H16B 109.4 . . ?
C17B C16A H16C 108.7 . . ?
C17B C16A H16D 108.7 . . ?
C18A C19A H19A 109.5 . . ?
C18A C19A H19B 109.5 . . ?
C18A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
N2S C4S H4SA 109.1 . . ?
N2S C4S H4SB 109.1 . . ?
N2S C4S C5S 112.51(18) . . ?
H4SA C4S H4SB 107.8 . . ?
C5S C4S H4SA 109.1 . . ?
C5S C4S H4SB 109.1 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
C2S C3S H3SA 109.5 . . ?
C2S C3S H3SB 109.5 . . ?
C2S C3S H3SC 109.5 . . ?
C4S C5S H5SA 109.5 . . ?
C4S C5S H5SB 109.5 . . ?
C4S C5S H5SC 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
N2S C2S C3S 114.13(17) . . ?
N2S C2S H2SA 108.7 . . ?
N2S C2S H2SB 108.7 . . ?
C3S C2S H2SA 108.7 . . ?
C3S C2S H2SB 108.7 . . ?
H2SA C2S H2SB 107.6 . . ?
C16A C17A H17A 109.5 . . ?
C16A C17A H17B 109.5 . . ?
C16A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C16A C17B H1BA 109.5 . . ?
C16A C17B H1BB 109.5 . . ?
C16A C17B H1BC 109.5 . . ?
H1BA C17B H1BB 109.5 . . ?
H1BA C17B H1BC 109.5 . . ?
H1BB C17B H1BC 109.5 . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.015 0.000 0.000 182 34 ' '
_platon_squeeze_details          
;
;


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