# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 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_2a
_database_code_depnum_ccdc_archive 'CCDC 1921108'
loop_
_audit_author_name
_audit_author_address
'Agnieszka Czapik'
;Adam Mickiewicz University in Poznan
Poland
;
_audit_update_record             
;
2019-06-05 deposited with the CCDC.	2019-07-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H26 N2 S'
_chemical_formula_sum            'C24 H26 N2 S'
_chemical_formula_weight         374.53

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   11.11590(10)
_cell_length_b                   13.17340(10)
_cell_length_c                   28.2695(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.4020(10)
_cell_angle_gamma                90
_cell_volume                     4113.81(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    23575
_cell_measurement_theta_min      3.1240
_cell_measurement_theta_max      76.0860

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.457
_shelx_estimated_absorpt_T_min   0.669
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78559
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5357
_diffrn_reflns_number            30651
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         4.722
_diffrn_reflns_theta_max         70.043
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7817
_reflns_number_gt                7774
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.912
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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.
;

_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0410P)²+1.6216P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3652 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(5)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         7817
_refine_ls_number_parameters     491
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_ref         0.0678
_refine_ls_wR_factor_gt          0.0677
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
S1A S 1.11214(4) 0.61676(4) 0.36335(2) 0.03120(12) Uani 1 1 d . . . . .
N1A N 0.98394(14) 0.46360(12) 0.38919(6) 0.0211(3) Uani 1 1 d . . . . .
H1A H 1.057012 0.441351 0.394062 0.032 Uiso 1 1 d R U . . .
N2A N 0.87236(15) 0.60613(13) 0.36497(6) 0.0248(3) Uani 1 1 d . . . . .
H2A H 0.810225 0.569571 0.368907 0.037 Uiso 1 1 d R U . . .
C1A C 0.98032(17) 0.55984(15) 0.37243(7) 0.0227(4) Uani 1 1 d . . . . .
C2A C 0.85178(18) 0.70821(15) 0.34527(7) 0.0256(4) Uani 1 1 d . . . . .
H2AA H 0.910660 0.720746 0.321632 0.031 Uiso 1 1 calc R U . . .
C3A C 0.72362(19) 0.71106(17) 0.31933(8) 0.0322(5) Uani 1 1 d . . . . .
H3AA H 0.714332 0.654755 0.296012 0.039 Uiso 1 1 calc R U . . .
H3AB H 0.664993 0.699751 0.342716 0.039 Uiso 1 1 calc R U . . .
C4A C 0.6930(2) 0.8109(2) 0.29330(10) 0.0450(6) Uani 1 1 d . . . . .
H4AA H 0.756445 0.827144 0.273046 0.067 Uiso 1 1 calc R U . . .
H4AB H 0.687860 0.865383 0.316610 0.067 Uiso 1 1 calc R U . . .
H4AC H 0.615183 0.804356 0.273556 0.067 Uiso 1 1 calc R U . . .
C5A C 0.8721(2) 0.78720(18) 0.38448(9) 0.0385(5) Uani 1 1 d . . . . .
H5AA H 0.812095 0.777947 0.407036 0.058 Uiso 1 1 calc R U . . .
H5AB H 0.863515 0.855267 0.370525 0.058 Uiso 1 1 calc R U . . .
H5AC H 0.953630 0.779346 0.401179 0.058 Uiso 1 1 calc R U . . .
C10A C 0.88318(15) 0.39119(14) 0.39296(6) 0.0184(3) Uani 1 1 d . . . . .
C11A C 0.79792(16) 0.39453(14) 0.34608(6) 0.0191(3) Uani 1 1 d . . . . .
C12A C 0.67304(16) 0.40043(14) 0.34396(7) 0.0222(4) Uani 1 1 d . . . . .
H12A H 0.635581 0.402273 0.372559 0.027 Uiso 1 1 calc R U . . .
C13A C 0.60179(18) 0.40370(16) 0.30002(7) 0.0289(4) Uani 1 1 d . . . . .
H13A H 0.516226 0.408042 0.298970 0.035 Uiso 1 1 calc R U . . .
C14A C 0.6546(2) 0.40067(17) 0.25814(7) 0.0325(5) Uani 1 1 d . . . . .
H14A H 0.605880 0.403192 0.228344 0.039 Uiso 1 1 calc R U . . .
C15A C 0.7794(2) 0.39391(19) 0.25992(7) 0.0333(4) Uani 1 1 d . . . . .
H15A H 0.816457 0.391265 0.231240 0.040 Uiso 1 1 calc R U . . .
C16A C 0.85041(18) 0.39101(17) 0.30343(7) 0.0276(4) Uani 1 1 d . . . . .
H16A H 0.935919 0.386561 0.304278 0.033 Uiso 1 1 calc R U . . .
C21A C 0.94318(16) 0.28651(14) 0.40110(6) 0.0182(3) Uani 1 1 d . . . . .
C22A C 0.90521(16) 0.20138(15) 0.37418(7) 0.0211(4) Uani 1 1 d . . . . .
H22A H 0.843875 0.207889 0.348132 0.025 Uiso 1 1 calc R U . . .
C23A C 0.95665(17) 0.10717(15) 0.38529(7) 0.0248(4) Uani 1 1 d . . . . .
H23A H 0.929943 0.049516 0.366841 0.030 Uiso 1 1 calc R U . . .
C24A C 1.04658(18) 0.09636(15) 0.42304(7) 0.0260(4) Uani 1 1 d . . . . .
H24A H 1.081544 0.031698 0.430464 0.031 Uiso 1 1 calc R U . . .
C25A C 1.08504(19) 0.18069(15) 0.44985(7) 0.0274(4) Uani 1 1 d . . . . .
H25A H 1.146936 0.173851 0.475678 0.033 Uiso 1 1 calc R U . . .
C26A C 1.03378(17) 0.27480(15) 0.43922(7) 0.0233(4) Uani 1 1 d . . . . .
H26A H 1.060362 0.332040 0.457996 0.028 Uiso 1 1 calc R U . . .
C31A C 0.81950(16) 0.41365(14) 0.43776(6) 0.0184(4) Uani 1 1 d . . . . .
C32A C 0.85014(17) 0.49688(15) 0.46700(7) 0.0232(4) Uani 1 1 d . . . . .
H32A H 0.909521 0.543565 0.458761 0.028 Uiso 1 1 calc R U . . .
C33A C 0.7945(2) 0.51238(16) 0.50823(7) 0.0285(4) Uani 1 1 d . . . . .
H33A H 0.816717 0.569114 0.528054 0.034 Uiso 1 1 calc R U . . .
C34A C 0.7075(2) 0.44563(17) 0.52034(7) 0.0319(5) Uani 1 1 d . . . . .
H34A H 0.668105 0.457231 0.547994 0.038 Uiso 1 1 calc R U . . .
C35A C 0.67751(18) 0.36115(16) 0.49185(7) 0.0287(4) Uani 1 1 d . . . . .
H35A H 0.618274 0.314583 0.500323 0.034 Uiso 1 1 calc R U . . .
C36A C 0.73384(17) 0.34469(15) 0.45112(7) 0.0223(4) Uani 1 1 d . . . . .
H36A H 0.714066 0.286182 0.432191 0.027 Uiso 1 1 calc R U . . .
S1B S 0.70494(4) 0.38382(4) 0.12789(2) 0.02394(11) Uani 1 1 d . . . . .
N1B N 0.55790(14) 0.53890(12) 0.11535(6) 0.0209(3) Uani 1 1 d . . . . .
H1B H 0.626886 0.561969 0.109257 0.031 Uiso 1 1 d R U . . .
N2B N 0.46884(14) 0.39098(13) 0.13827(6) 0.0228(3) Uani 1 1 d . . . . .
H2B H 0.402612 0.425247 0.136055 0.034 Uiso 1 1 d R U . . .
C1B C 0.56735(17) 0.43982(14) 0.12737(6) 0.0207(4) Uani 1 1 d . . . . .
C2B C 0.46405(18) 0.28254(14) 0.14997(7) 0.0236(4) Uani 1 1 d . . . . .
H2BA H 0.541752 0.263212 0.169131 0.028 Uiso 1 1 calc R U . . .
C3B C 0.3606(2) 0.26686(18) 0.18051(8) 0.0333(5) Uani 1 1 d . . . . .
H3BA H 0.370147 0.315328 0.207428 0.040 Uiso 1 1 calc R U . . .
H3BB H 0.282978 0.282369 0.161136 0.040 Uiso 1 1 calc R U . . .
C4B C 0.3548(3) 0.1598(2) 0.20009(11) 0.0487(6) Uani 1 1 d . . . . .
H4BA H 0.344678 0.111312 0.173664 0.073 Uiso 1 1 calc R U . . .
H4BB H 0.286088 0.154266 0.218843 0.073 Uiso 1 1 calc R U . . .
H4BC H 0.430008 0.144796 0.220410 0.073 Uiso 1 1 calc R U . . .
C5B C 0.4496(2) 0.21898(18) 0.10477(8) 0.0359(5) Uani 1 1 d . . . . .
H5BA H 0.370220 0.232392 0.087119 0.054 Uiso 1 1 calc R U . . .
H5BB H 0.455843 0.146829 0.113132 0.054 Uiso 1 1 calc R U . . .
H5BC H 0.513374 0.236763 0.084947 0.054 Uiso 1 1 calc R U . . .
C10B C 0.45208(16) 0.60748(14) 0.11179(6) 0.0188(3) Uani 1 1 d . . . . .
C11B C 0.39451(16) 0.60286(14) 0.15903(6) 0.0195(4) Uani 1 1 d . . . . .
C12B C 0.46986(17) 0.61193(16) 0.20167(7) 0.0255(4) Uani 1 1 d . . . . .
H12B H 0.554454 0.620638 0.200900 0.031 Uiso 1 1 calc R U . . .
C13B C 0.42350(19) 0.60848(18) 0.24515(7) 0.0304(4) Uani 1 1 d . . . . .
H13B H 0.476265 0.615568 0.273798 0.037 Uiso 1 1 calc R U . . .
C14B C 0.3008(2) 0.59478(17) 0.24706(7) 0.0309(5) Uani 1 1 d . . . . .
H14B H 0.268931 0.592222 0.276861 0.037 Uiso 1 1 calc R U . . .
C15B C 0.22502(19) 0.58484(18) 0.20517(8) 0.0321(5) Uani 1 1 d . . . . .
H15B H 0.140694 0.574939 0.206188 0.038 Uiso 1 1 calc R U . . .
C16B C 0.27147(17) 0.58926(16) 0.16128(7) 0.0250(4) Uani 1 1 d . . . . .
H16B H 0.218316 0.582885 0.132702 0.030 Uiso 1 1 calc R U . . .
C21B C 0.50411(15) 0.71370(14) 0.10316(7) 0.0196(4) Uani 1 1 d . . . . .
C22B C 0.56655(18) 0.72639(16) 0.06308(7) 0.0258(4) Uani 1 1 d . . . . .
H22B H 0.578262 0.669646 0.043365 0.031 Uiso 1 1 calc R U . . .
C23B C 0.61112(19) 0.81988(16) 0.05189(8) 0.0299(4) Uani 1 1 d . . . . .
H23B H 0.653658 0.827174 0.024744 0.036 Uiso 1 1 calc R U . . .
C24B C 0.59384(19) 0.90359(16) 0.08034(8) 0.0305(4) Uani 1 1 d . . . . .
H24B H 0.624065 0.968280 0.072660 0.037 Uiso 1 1 calc R U . . .
C25B C 0.53242(18) 0.89195(16) 0.11983(8) 0.0296(4) Uani 1 1 d . . . . .
H25B H 0.520586 0.949032 0.139323 0.036 Uiso 1 1 calc R U . . .
C26B C 0.48755(17) 0.79745(15) 0.13145(7) 0.0232(4) Uani 1 1 d . . . . .
H26B H 0.445599 0.790403 0.158767 0.028 Uiso 1 1 calc R U . . .
C31B C 0.36320(16) 0.58311(14) 0.06720(6) 0.0192(4) Uani 1 1 d . . . . .
C32B C 0.26812(17) 0.65050(15) 0.05391(7) 0.0222(4) Uani 1 1 d . . . . .
H32B H 0.257075 0.708244 0.073083 0.027 Uiso 1 1 calc R U . . .
C33B C 0.18981(18) 0.63353(16) 0.01287(7) 0.0266(4) Uani 1 1 d . . . . .
H33B H 0.124957 0.679297 0.004359 0.032 Uiso 1 1 calc R U . . .
C34B C 0.20573(19) 0.54996(17) -0.01583(7) 0.0287(4) Uani 1 1 d . . . . .
H34B H 0.151637 0.538203 -0.043747 0.034 Uiso 1 1 calc R U . . .
C35B C 0.30069(19) 0.48425(15) -0.00346(7) 0.0261(4) Uani 1 1 d . . . . .
H35B H 0.312646 0.427552 -0.023165 0.031 Uiso 1 1 calc R U . . .
C36B C 0.37918(17) 0.50067(14) 0.03785(6) 0.0214(4) Uani 1 1 d . . . . .
H36B H 0.444326 0.455001 0.046024 0.026 Uiso 1 1 calc R U . . .


_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
S1A C1A 1.6909(19) . ?
N1A C1A 1.352(3) . ?
N1A C10A 1.484(2) . ?
N1A H1A 0.8600 . ?
N2A C1A 1.342(3) . ?
N2A C2A 1.464(2) . ?
N2A H2A 0.8594 . ?
C2A C5A 1.519(3) . ?
C2A C3A 1.528(3) . ?
C2A H2AA 1.0000 . ?
C3A C4A 1.527(3) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C10A C21A 1.538(2) . ?
C10A C11A 1.542(2) . ?
C10A C31A 1.547(2) . ?
C11A C12A 1.385(3) . ?
C11A C16A 1.397(3) . ?
C12A C13A 1.398(3) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.380(3) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.385(3) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.386(3) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C21A C22A 1.394(3) . ?
C21A C26A 1.399(3) . ?
C22A C23A 1.388(3) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.386(3) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.385(3) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.383(3) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C31A C32A 1.392(3) . ?
C31A C36A 1.398(3) . ?
C32A C33A 1.394(3) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.379(3) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.392(3) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.387(3) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
S1B C1B 1.6966(18) . ?
N1B C1B 1.350(2) . ?
N1B C10B 1.478(2) . ?
N1B H1B 0.8600 . ?
N2B C1B 1.335(2) . ?
N2B C2B 1.469(2) . ?
N2B H2B 0.8599 . ?
C2B C5B 1.521(3) . ?
C2B C3B 1.527(3) . ?
C2B H2BA 1.0000 . ?
C3B C4B 1.519(3) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C10B C21B 1.544(3) . ?
C10B C11B 1.545(2) . ?
C10B C31B 1.546(2) . ?
C11B C16B 1.388(3) . ?
C11B C12B 1.394(3) . ?
C12B C13B 1.386(3) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.383(3) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.381(3) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.397(3) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C21B C26B 1.387(3) . ?
C21B C22B 1.403(3) . ?
C22B C23B 1.377(3) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.391(3) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.381(3) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.394(3) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
C31B C36B 1.390(3) . ?
C31B C32B 1.399(3) . ?
C32B C33B 1.389(3) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.391(3) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.380(3) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.394(3) . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1A N1A C10A 129.38(16) . . ?
C1A N1A H1A 111.5 . . ?
C10A N1A H1A 118.4 . . ?
C1A N2A C2A 125.21(16) . . ?
C1A N2A H2A 116.3 . . ?
C2A N2A H2A 118.1 . . ?
N2A C1A N1A 118.18(17) . . ?
N2A C1A S1A 123.34(15) . . ?
N1A C1A S1A 118.45(15) . . ?
N2A C2A C5A 110.35(17) . . ?
N2A C2A C3A 107.63(16) . . ?
C5A C2A C3A 112.83(18) . . ?
N2A C2A H2AA 108.6 . . ?
C5A C2A H2AA 108.6 . . ?
C3A C2A H2AA 108.6 . . ?
C4A C3A C2A 113.4(2) . . ?
C4A C3A H3AA 108.9 . . ?
C2A C3A H3AA 108.9 . . ?
C4A C3A H3AB 108.9 . . ?
C2A C3A H3AB 108.9 . . ?
H3AA C3A H3AB 107.7 . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C2A C5A H5AA 109.5 . . ?
C2A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
C2A C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
N1A C10A C21A 105.60(14) . . ?
N1A C10A C11A 108.45(14) . . ?
C21A C10A C11A 111.64(15) . . ?
N1A C10A C31A 110.72(14) . . ?
C21A C10A C31A 106.23(14) . . ?
C11A C10A C31A 113.88(14) . . ?
C12A C11A C16A 118.51(16) . . ?
C12A C11A C10A 123.77(16) . . ?
C16A C11A C10A 117.71(15) . . ?
C11A C12A C13A 120.40(17) . . ?
C11A C12A H12A 119.8 . . ?
C13A C12A H12A 119.8 . . ?
C14A C13A C12A 120.57(18) . . ?
C14A C13A H13A 119.7 . . ?
C12A C13A H13A 119.7 . . ?
C13A C14A C15A 119.41(18) . . ?
C13A C14A H14A 120.3 . . ?
C15A C14A H14A 120.3 . . ?
C14A C15A C16A 120.18(19) . . ?
C14A C15A H15A 119.9 . . ?
C16A C15A H15A 119.9 . . ?
C15A C16A C11A 120.91(18) . . ?
C15A C16A H16A 119.5 . . ?
C11A C16A H16A 119.5 . . ?
C22A C21A C26A 118.69(17) . . ?
C22A C21A C10A 122.68(16) . . ?
C26A C21A C10A 118.48(16) . . ?
C23A C22A C21A 120.26(17) . . ?
C23A C22A H22A 119.9 . . ?
C21A C22A H22A 119.9 . . ?
C24A C23A C22A 120.65(18) . . ?
C24A C23A H23A 119.7 . . ?
C22A C23A H23A 119.7 . . ?
C25A C24A C23A 119.41(18) . . ?
C25A C24A H24A 120.3 . . ?
C23A C24A H24A 120.3 . . ?
C26A C25A C24A 120.35(18) . . ?
C26A C25A H25A 119.8 . . ?
C24A C25A H25A 119.8 . . ?
C25A C26A C21A 120.64(18) . . ?
C25A C26A H26A 119.7 . . ?
C21A C26A H26A 119.7 . . ?
C32A C31A C36A 118.70(17) . . ?
C32A C31A C10A 122.19(16) . . ?
C36A C31A C10A 118.98(16) . . ?
C31A C32A C33A 120.66(19) . . ?
C31A C32A H32A 119.7 . . ?
C33A C32A H32A 119.7 . . ?
C34A C33A C32A 120.20(19) . . ?
C34A C33A H33A 119.9 . . ?
C32A C33A H33A 119.9 . . ?
C33A C34A C35A 119.70(19) . . ?
C33A C34A H34A 120.1 . . ?
C35A C34A H34A 120.1 . . ?
C36A C35A C34A 120.26(19) . . ?
C36A C35A H35A 119.9 . . ?
C34A C35A H35A 119.9 . . ?
C35A C36A C31A 120.43(18) . . ?
C35A C36A H36A 119.8 . . ?
C31A C36A H36A 119.8 . . ?
C1B N1B C10B 130.34(16) . . ?
C1B N1B H1B 110.2 . . ?
C10B N1B H1B 119.4 . . ?
C1B N2B C2B 124.89(16) . . ?
C1B N2B H2B 116.6 . . ?
C2B N2B H2B 118.3 . . ?
N2B C1B N1B 118.77(17) . . ?
N2B C1B S1B 123.37(15) . . ?
N1B C1B S1B 117.86(14) . . ?
N2B C2B C5B 110.45(16) . . ?
N2B C2B C3B 107.90(16) . . ?
C5B C2B C3B 112.62(18) . . ?
N2B C2B H2BA 108.6 . . ?
C5B C2B H2BA 108.6 . . ?
C3B C2B H2BA 108.6 . . ?
C4B C3B C2B 113.36(19) . . ?
C4B C3B H3BA 108.9 . . ?
C2B C3B H3BA 108.9 . . ?
C4B C3B H3BB 108.9 . . ?
C2B C3B H3BB 108.9 . . ?
H3BA C3B H3BB 107.7 . . ?
C3B C4B H4BA 109.5 . . ?
C3B C4B H4BB 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
C3B C4B H4BC 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C2B C5B H5BA 109.5 . . ?
C2B C5B H5BB 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
C2B C5B H5BC 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
N1B C10B C21B 104.80(14) . . ?
N1B C10B C11B 108.68(14) . . ?
C21B C10B C11B 111.76(15) . . ?
N1B C10B C31B 111.11(15) . . ?
C21B C10B C31B 106.02(14) . . ?
C11B C10B C31B 114.08(14) . . ?
C16B C11B C12B 118.13(17) . . ?
C16B C11B C10B 123.36(16) . . ?
C12B C11B C10B 118.51(16) . . ?
C13B C12B C11B 121.15(18) . . ?
C13B C12B H12B 119.4 . . ?
C11B C12B H12B 119.4 . . ?
C14B C13B C12B 120.32(18) . . ?
C14B C13B H13B 119.8 . . ?
C12B C13B H13B 119.8 . . ?
C15B C14B C13B 119.26(18) . . ?
C15B C14B H14B 120.4 . . ?
C13B C14B H14B 120.4 . . ?
C14B C15B C16B 120.49(19) . . ?
C14B C15B H15B 119.8 . . ?
C16B C15B H15B 119.8 . . ?
C11B C16B C15B 120.65(18) . . ?
C11B C16B H16B 119.7 . . ?
C15B C16B H16B 119.7 . . ?
C26B C21B C22B 118.71(17) . . ?
C26B C21B C10B 123.62(16) . . ?
C22B C21B C10B 117.60(16) . . ?
C23B C22B C21B 121.00(19) . . ?
C23B C22B H22B 119.5 . . ?
C21B C22B H22B 119.5 . . ?
C22B C23B C24B 119.98(19) . . ?
C22B C23B H23B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C25B C24B C23B 119.49(19) . . ?
C25B C24B H24B 120.3 . . ?
C23B C24B H24B 120.3 . . ?
C24B C25B C26B 120.80(19) . . ?
C24B C25B H25B 119.6 . . ?
C26B C25B H25B 119.6 . . ?
C21B C26B C25B 120.03(18) . . ?
C21B C26B H26B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
C36B C31B C32B 118.58(17) . . ?
C36B C31B C10B 122.43(16) . . ?
C32B C31B C10B 118.82(16) . . ?
C33B C32B C31B 120.44(18) . . ?
C33B C32B H32B 119.8 . . ?
C31B C32B H32B 119.8 . . ?
C32B C33B C34B 120.41(19) . . ?
C32B C33B H33B 119.8 . . ?
C34B C33B H33B 119.8 . . ?
C35B C34B C33B 119.49(18) . . ?
C35B C34B H34B 120.3 . . ?
C33B C34B H34B 120.3 . . ?
C34B C35B C36B 120.30(18) . . ?
C34B C35B H35B 119.8 . . ?
C36B C35B H35B 119.8 . . ?
C31B C36B C35B 120.76(18) . . ?
C31B C36B H36B 119.6 . . ?
C35B C36B H36B 119.6 . . ?

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
C2A N2A C1A N1A -177.47(17) . . . . ?
C2A N2A C1A S1A 4.2(3) . . . . ?
C10A N1A C1A N2A 12.5(3) . . . . ?
C10A N1A C1A S1A -169.14(14) . . . . ?
C1A N2A C2A C5A -85.4(2) . . . . ?
C1A N2A C2A C3A 151.07(19) . . . . ?
N2A C2A C3A C4A -175.19(18) . . . . ?
C5A C2A C3A C4A 62.8(2) . . . . ?
C1A N1A C10A C21A 164.60(18) . . . . ?
C1A N1A C10A C11A 44.8(2) . . . . ?
C1A N1A C10A C31A -80.8(2) . . . . ?
N1A C10A C11A C12A -133.80(18) . . . . ?
C21A C10A C11A C12A 110.3(2) . . . . ?
C31A C10A C11A C12A -10.0(3) . . . . ?
N1A C10A C11A C16A 46.4(2) . . . . ?
C21A C10A C11A C16A -69.5(2) . . . . ?
C31A C10A C11A C16A 170.19(17) . . . . ?
C16A C11A C12A C13A -0.6(3) . . . . ?
C10A C11A C12A C13A 179.65(18) . . . . ?
C11A C12A C13A C14A 0.3(3) . . . . ?
C12A C13A C14A C15A 0.3(3) . . . . ?
C13A C14A C15A C16A -0.5(4) . . . . ?
C14A C15A C16A C11A 0.2(4) . . . . ?
C12A C11A C16A C15A 0.4(3) . . . . ?
C10A C11A C16A C15A -179.86(19) . . . . ?
N1A C10A C21A C22A -129.69(17) . . . . ?
C11A C10A C21A C22A -12.0(2) . . . . ?
C31A C10A C21A C22A 112.67(18) . . . . ?
N1A C10A C21A C26A 54.9(2) . . . . ?
C11A C10A C21A C26A 172.61(16) . . . . ?
C31A C10A C21A C26A -62.7(2) . . . . ?
C26A C21A C22A C23A 0.1(3) . . . . ?
C10A C21A C22A C23A -175.26(16) . . . . ?
C21A C22A C23A C24A -0.3(3) . . . . ?
C22A C23A C24A C25A 0.1(3) . . . . ?
C23A C24A C25A C26A 0.3(3) . . . . ?
C24A C25A C26A C21A -0.5(3) . . . . ?
C22A C21A C26A C25A 0.3(3) . . . . ?
C10A C21A C26A C25A 175.85(17) . . . . ?
N1A C10A C31A C32A 4.9(2) . . . . ?
C21A C10A C31A C32A 119.10(17) . . . . ?
C11A C10A C31A C32A -117.60(18) . . . . ?
N1A C10A C31A C36A -170.86(15) . . . . ?
C21A C10A C31A C36A -56.68(19) . . . . ?
C11A C10A C31A C36A 66.6(2) . . . . ?
C36A C31A C32A C33A -1.4(3) . . . . ?
C10A C31A C32A C33A -177.20(16) . . . . ?
C31A C32A C33A C34A -0.6(3) . . . . ?
C32A C33A C34A C35A 1.7(3) . . . . ?
C33A C34A C35A C36A -0.8(3) . . . . ?
C34A C35A C36A C31A -1.2(3) . . . . ?
C32A C31A C36A C35A 2.3(3) . . . . ?
C10A C31A C36A C35A 178.22(16) . . . . ?
C2B N2B C1B N1B 177.22(17) . . . . ?
C2B N2B C1B S1B -2.9(3) . . . . ?
C10B N1B C1B N2B 0.0(3) . . . . ?
C10B N1B C1B S1B -179.94(14) . . . . ?
C1B N2B C2B C5B -81.3(2) . . . . ?
C1B N2B C2B C3B 155.18(18) . . . . ?
N2B C2B C3B C4B -173.1(2) . . . . ?
C5B C2B C3B C4B 64.7(3) . . . . ?
C1B N1B C10B C21B 172.57(18) . . . . ?
C1B N1B C10B C11B 53.0(2) . . . . ?
C1B N1B C10B C31B -73.3(2) . . . . ?
N1B C10B C11B C16B -131.37(18) . . . . ?
C21B C10B C11B C16B 113.5(2) . . . . ?
C31B C10B C11B C16B -6.8(3) . . . . ?
N1B C10B C11B C12B 48.1(2) . . . . ?
C21B C10B C11B C12B -67.1(2) . . . . ?
C31B C10B C11B C12B 172.65(17) . . . . ?
C16B C11B C12B C13B -0.6(3) . . . . ?
C10B C11B C12B C13B 179.93(19) . . . . ?
C11B C12B C13B C14B 0.7(3) . . . . ?
C12B C13B C14B C15B -0.2(3) . . . . ?
C13B C14B C15B C16B -0.4(3) . . . . ?
C12B C11B C16B C15B 0.0(3) . . . . ?
C10B C11B C16B C15B 179.44(19) . . . . ?
C14B C15B C16B C11B 0.5(3) . . . . ?
N1B C10B C21B C26B -124.97(18) . . . . ?
C11B C10B C21B C26B -7.4(2) . . . . ?
C31B C10B C21B C26B 117.42(19) . . . . ?
N1B C10B C21B C22B 58.1(2) . . . . ?
C11B C10B C21B C22B 175.67(16) . . . . ?
C31B C10B C21B C22B -59.5(2) . . . . ?
C26B C21B C22B C23B 0.2(3) . . . . ?
C10B C21B C22B C23B 177.23(18) . . . . ?
C21B C22B C23B C24B -0.4(3) . . . . ?
C22B C23B C24B C25B 0.3(3) . . . . ?
C23B C24B C25B C26B -0.1(3) . . . . ?
C22B C21B C26B C25B 0.1(3) . . . . ?
C10B C21B C26B C25B -176.77(17) . . . . ?
C24B C25B C26B C21B -0.1(3) . . . . ?
N1B C10B C31B C36B 5.5(2) . . . . ?
C21B C10B C31B C36B 118.79(18) . . . . ?
C11B C10B C31B C36B -117.78(19) . . . . ?
N1B C10B C31B C32B -169.76(16) . . . . ?
C21B C10B C31B C32B -56.4(2) . . . . ?
C11B C10B C31B C32B 67.0(2) . . . . ?
C36B C31B C32B C33B 1.6(3) . . . . ?
C10B C31B C32B C33B 177.06(16) . . . . ?
C31B C32B C33B C34B -0.7(3) . . . . ?
C32B C33B C34B C35B -0.5(3) . . . . ?
C33B C34B C35B C36B 0.9(3) . . . . ?
C32B C31B C36B C35B -1.3(3) . . . . ?
C10B C31B C36B C35B -176.55(16) . . . . ?
C34B C35B C36B C31B 0.1(3) . . . . ?
C31A C10A N1A H1A 109.6 . . . . ?
C21A C10A N1A H1A -5.0 . . . . ?
C11A C10A N1A H1A -124.8 . . . . ?
C1A N2A C2A H2AA 33.6 . . . . ?
C31B C10B N1B H1B 106.9 . . . . ?
C21B C10B N1B H1B -7.2 . . . . ?
C11B C10B N1B H1B -126.8 . . . . ?
C1B N2B C2B H2BA 37.6 . . . . ?

_refine_diff_density_max         0.179
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.030

####################################################################### 
# 
# 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_2c
_database_code_depnum_ccdc_archive 'CCDC 1921110'
loop_
_audit_author_name
_audit_author_address
'Agnieszka Czapik'
;Adam Mickiewicz University in Poznan
Poland
;
_audit_update_record             
;
2019-06-05 deposited with the CCDC.	2019-07-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H30 N2 S'
_chemical_formula_sum            'C26 H30 N2 S'
_chemical_formula_weight         402.58

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   17.6143(4)
_cell_length_b                   8.86240(16)
_cell_length_c                   29.0155(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.484(2)
_cell_angle_gamma                90
_cell_volume                     4479.89(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    4657
_cell_measurement_theta_min      3.0270
_cell_measurement_theta_max      74.2140

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.370
_shelx_estimated_absorpt_T_min   0.610
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.52851
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5357
_diffrn_reflns_number            48848
_diffrn_reflns_av_unetI/netI     0.0877
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         4.622
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             16367
_reflns_number_gt                12337
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.866
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.996

_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.
;

_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0416P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4295 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(2)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         16367
_refine_ls_number_parameters     1061
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1208
_refine_ls_wR_factor_gt          0.1112
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_restrained_S_all      0.961
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
S1A S -0.08825(8) 0.45605(17) 0.36799(5) 0.0371(3) Uani 1 1 d . . . . .
N1A N 0.0548(2) 0.4156(5) 0.35629(15) 0.0292(10) Uani 1 1 d . . . . .
H1A H 0.034531 0.328571 0.349582 0.044 Uiso 1 1 d R U . . .
N2A N 0.0264(2) 0.6567(5) 0.37901(15) 0.0291(9) Uani 1 1 d . . . . .
H2A H 0.070891 0.685140 0.373543 0.044 Uiso 1 1 d R U . . .
C1A C 0.0031(3) 0.5162(7) 0.36806(17) 0.0290(11) Uani 1 1 d . . . . .
C2A C -0.0248(3) 0.7844(6) 0.38388(17) 0.0311(10) Uani 1 1 d . . . . .
H2AA H -0.073381 0.741081 0.392182 0.037 Uiso 1 1 calc R U . . .
C3A C 0.0086(3) 0.8859(6) 0.4243(2) 0.0372(11) Uani 1 1 d . . . . .
C4A C 0.0100(4) 0.7989(8) 0.46985(19) 0.0542(15) Uani 1 1 d . . . . .
H4AA H -0.042180 0.765969 0.472894 0.081 Uiso 1 1 calc R U . . .
H4AB H 0.029535 0.864457 0.496139 0.081 Uiso 1 1 calc R U . . .
H4AC H 0.043374 0.710581 0.469737 0.081 Uiso 1 1 calc R U . . .
C5A C -0.0455(4) 0.8606(7) 0.33638(19) 0.0473(13) Uani 1 1 d . . . . .
H5AA H 0.000414 0.907483 0.327263 0.071 Uiso 1 1 calc R U . . .
H5AB H -0.084585 0.938099 0.338358 0.071 Uiso 1 1 calc R U . . .
H5AC H -0.065671 0.784993 0.313105 0.071 Uiso 1 1 calc R U . . .
C6A C 0.0899(4) 0.9432(9) 0.4192(3) 0.0510(16) Uani 1 1 d . . . . .
H6AA H 0.125716 0.858000 0.422045 0.077 Uiso 1 1 calc R U . . .
H6AB H 0.106572 1.017167 0.443706 0.077 Uiso 1 1 calc R U . . .
H6AC H 0.088758 0.990674 0.388611 0.077 Uiso 1 1 calc R U . . .
C7A C -0.0432(4) 1.0257(7) 0.4252(2) 0.0430(14) Uani 1 1 d . . . . .
H7AA H -0.036171 1.092849 0.399353 0.065 Uiso 1 1 calc R U . . .
H7AB H -0.029286 1.079374 0.454815 0.065 Uiso 1 1 calc R U . . .
H7AC H -0.096964 0.993895 0.422124 0.065 Uiso 1 1 calc R U . . .
C10A C 0.1389(3) 0.4309(6) 0.35540(18) 0.0273(11) Uani 1 1 d . . . . .
C11A C 0.1763(3) 0.4970(7) 0.40224(19) 0.0309(12) Uani 1 1 d . . . . .
C12A C 0.2345(3) 0.6059(7) 0.4062(2) 0.0344(12) Uani 1 1 d . . . . .
H12A H 0.251729 0.643565 0.378862 0.041 Uiso 1 1 calc R U . . .
C13A C 0.2673(3) 0.6596(8) 0.4498(2) 0.0405(14) Uani 1 1 d . . . . .
H13A H 0.307711 0.731388 0.451986 0.049 Uiso 1 1 calc R U . . .
C14A C 0.2415(3) 0.6095(9) 0.4898(2) 0.0443(15) Uani 1 1 d . . . . .
H14A H 0.262671 0.648970 0.519335 0.053 Uiso 1 1 calc R U . . .
C15A C 0.1847(3) 0.5015(8) 0.4863(2) 0.0404(15) Uani 1 1 d . . . . .
H15A H 0.167205 0.465649 0.513730 0.048 Uiso 1 1 calc R U . . .
C16A C 0.1528(3) 0.4444(7) 0.44329(19) 0.0331(12) Uani 1 1 d . . . . .
H16A H 0.114332 0.368590 0.441701 0.040 Uiso 1 1 calc R U . . .
C21A C 0.1673(3) 0.2686(6) 0.34819(19) 0.0289(11) Uani 1 1 d . . . . .
C22A C 0.2277(3) 0.2036(7) 0.3764(2) 0.0336(12) Uani 1 1 d . . . . .
H22A H 0.251589 0.256112 0.403255 0.040 Uiso 1 1 calc R U . . .
C23A C 0.2546(3) 0.0614(7) 0.3663(2) 0.0386(13) Uani 1 1 d . . . . .
H23A H 0.296635 0.017673 0.386009 0.046 Uiso 1 1 calc R U . . .
C24A C 0.2197(3) -0.0166(7) 0.3272(2) 0.0378(13) Uani 1 1 d . . . . .
H24A H 0.238046 -0.113437 0.320107 0.045 Uiso 1 1 calc R U . . .
C25A C 0.1586(3) 0.0472(7) 0.2987(2) 0.0359(13) Uani 1 1 d . . . . .
H25A H 0.134286 -0.006242 0.272162 0.043 Uiso 1 1 calc R U . . .
C26A C 0.1325(3) 0.1896(7) 0.30872(19) 0.0311(11) Uani 1 1 d . . . . .
H26A H 0.090857 0.233818 0.288746 0.037 Uiso 1 1 calc R U . . .
C31A C 0.1551(3) 0.5235(6) 0.31303(18) 0.0285(11) Uani 1 1 d . . . . .
C32A C 0.0987(3) 0.6024(7) 0.28429(19) 0.0332(12) Uani 1 1 d . . . . .
H32A H 0.047512 0.602156 0.291013 0.040 Uiso 1 1 calc R U . . .
C33A C 0.1158(4) 0.6814(7) 0.2460(2) 0.0399(14) Uani 1 1 d . . . . .
H33A H 0.076341 0.735046 0.226883 0.048 Uiso 1 1 calc R U . . .
C34A C 0.1894(4) 0.6831(7) 0.2354(2) 0.0435(15) Uani 1 1 d . . . . .
H34A H 0.200934 0.738315 0.209233 0.052 Uiso 1 1 calc R U . . .
C35A C 0.2460(4) 0.6040(8) 0.2629(2) 0.0420(14) Uani 1 1 d . . . . .
H35A H 0.296885 0.605029 0.255721 0.050 Uiso 1 1 calc R U . . .
C36A C 0.2296(3) 0.5225(7) 0.3013(2) 0.0348(12) Uani 1 1 d . . . . .
H36A H 0.268975 0.466113 0.319631 0.042 Uiso 1 1 calc R U . . .
S1B S 0.58812(8) 0.28448(17) 0.63381(5) 0.0361(3) Uani 1 1 d . . . . .
N1B N 0.4436(2) 0.3145(5) 0.64427(15) 0.0289(10) Uani 1 1 d . . . . .
H1B H 0.462023 0.401971 0.652422 0.043 Uiso 1 1 d R U . . .
N2B N 0.4746(3) 0.0856(5) 0.61384(16) 0.0316(10) Uani 1 1 d . . . . .
H2B H 0.426423 0.064334 0.608688 0.047 Uiso 1 1 d R U . . .
C1B C 0.4965(3) 0.2222(6) 0.62984(19) 0.0288(11) Uani 1 1 d . . . . .
C2B C 0.5212(3) -0.0197(6) 0.59091(17) 0.0315(10) Uani 1 1 d . . . . .
H2BA H 0.576002 -0.003410 0.604828 0.038 Uiso 1 1 calc R U . . .
C3B C 0.5008(3) -0.1835(6) 0.60129(19) 0.0342(11) Uani 1 1 d . . . . .
C4B C 0.5520(4) -0.2896(8) 0.5786(2) 0.0462(15) Uani 1 1 d . . . . .
H4BA H 0.537383 -0.286514 0.544717 0.069 Uiso 1 1 calc R U . . .
H4BB H 0.545939 -0.392615 0.589817 0.069 Uiso 1 1 calc R U . . .
H4BC H 0.605604 -0.258120 0.586729 0.069 Uiso 1 1 calc R U . . .
C5B C 0.5139(3) 0.0219(7) 0.53903(18) 0.0427(12) Uani 1 1 d . . . . .
H5BA H 0.460427 0.010166 0.524452 0.064 Uiso 1 1 calc R U . . .
H5BB H 0.546762 -0.044731 0.523599 0.064 Uiso 1 1 calc R U . . .
H5BC H 0.529959 0.126898 0.535957 0.064 Uiso 1 1 calc R U . . .
C6B C 0.5162(4) -0.2075(7) 0.65450(19) 0.0456(13) Uani 1 1 d . . . . .
H6BA H 0.504194 -0.311966 0.661758 0.068 Uiso 1 1 calc R U . . .
H6BB H 0.483933 -0.138697 0.669596 0.068 Uiso 1 1 calc R U . . .
H6BC H 0.570400 -0.186918 0.665952 0.068 Uiso 1 1 calc R U . . .
C7B C 0.4168(3) -0.2205(8) 0.5835(2) 0.0444(14) Uani 1 1 d . . . . .
H7BA H 0.406706 -0.205827 0.549652 0.067 Uiso 1 1 calc R U . . .
H7BB H 0.383446 -0.153786 0.598503 0.067 Uiso 1 1 calc R U . . .
H7BC H 0.406370 -0.325742 0.590859 0.067 Uiso 1 1 calc R U . . .
C10B C 0.3605(3) 0.2936(7) 0.64498(18) 0.0278(10) Uani 1 1 d . . . . .
C11B C 0.3231(3) 0.2298(6) 0.59770(18) 0.0270(11) Uani 1 1 d . . . . .
C12B C 0.3441(3) 0.2908(7) 0.55739(19) 0.0320(11) Uani 1 1 d . . . . .
H12B H 0.379557 0.372120 0.559612 0.038 Uiso 1 1 calc R U . . .
C13B C 0.3139(3) 0.2348(7) 0.5138(2) 0.0384(14) Uani 1 1 d . . . . .
H13B H 0.328354 0.278652 0.486544 0.046 Uiso 1 1 calc R U . . .
C14B C 0.2630(3) 0.1157(8) 0.5100(2) 0.0408(14) Uani 1 1 d . . . . .
H14B H 0.243046 0.076366 0.480259 0.049 Uiso 1 1 calc R U . . .
C15B C 0.2412(3) 0.0534(8) 0.5500(2) 0.0406(14) Uani 1 1 d . . . . .
H15B H 0.205932 -0.028282 0.547615 0.049 Uiso 1 1 calc R U . . .
C16B C 0.2712(3) 0.1111(7) 0.5935(2) 0.0338(12) Uani 1 1 d . . . . .
H16B H 0.255900 0.068517 0.620775 0.041 Uiso 1 1 calc R U . . .
C21B C 0.3458(3) 0.1978(6) 0.68730(18) 0.0288(11) Uani 1 1 d . . . . .
C22B C 0.2712(3) 0.1919(7) 0.69914(19) 0.0338(12) Uani 1 1 d . . . . .
H22B H 0.230432 0.243984 0.680629 0.041 Uiso 1 1 calc R U . . .
C23B C 0.2569(4) 0.1106(8) 0.7376(2) 0.0389(13) Uani 1 1 d . . . . .
H23B H 0.206226 0.106191 0.745012 0.047 Uiso 1 1 calc R U . . .
C24B C 0.3158(4) 0.0353(7) 0.7656(2) 0.0392(13) Uani 1 1 d . . . . .
H24B H 0.305811 -0.019887 0.792116 0.047 Uiso 1 1 calc R U . . .
C25B C 0.3894(4) 0.0422(7) 0.75404(19) 0.0364(13) Uani 1 1 d . . . . .
H25B H 0.430244 -0.008718 0.772839 0.044 Uiso 1 1 calc R U . . .
C26B C 0.4038(3) 0.1226(7) 0.71534(19) 0.0326(12) Uani 1 1 d . . . . .
H26B H 0.454562 0.126030 0.707944 0.039 Uiso 1 1 calc R U . . .
C31B C 0.3290(3) 0.4540(6) 0.65334(18) 0.0277(10) Uani 1 1 d . . . . .
C32B C 0.2657(3) 0.5155(7) 0.6254(2) 0.0335(12) Uani 1 1 d . . . . .
H32B H 0.241718 0.461557 0.598916 0.040 Uiso 1 1 calc R U . . .
C33B C 0.2372(3) 0.6552(7) 0.6361(2) 0.0397(13) Uani 1 1 d . . . . .
H33B H 0.193686 0.695894 0.616861 0.048 Uiso 1 1 calc R U . . .
C34B C 0.2715(3) 0.7354(7) 0.6741(2) 0.0393(14) Uani 1 1 d . . . . .
H34B H 0.252072 0.831393 0.681116 0.047 Uiso 1 1 calc R U . . .
C35B C 0.3351(3) 0.6745(7) 0.7024(2) 0.0369(13) Uani 1 1 d . . . . .
H35B H 0.359102 0.728974 0.728812 0.044 Uiso 1 1 calc R U . . .
C36B C 0.3632(3) 0.5355(7) 0.6921(2) 0.0334(12) Uani 1 1 d . . . . .
H36B H 0.406312 0.494526 0.711602 0.040 Uiso 1 1 calc R U . . .
S1C S 0.44970(7) -0.04129(14) 0.87801(4) 0.0308(3) Uani 1 1 d . . . . .
N1C N 0.4450(3) 0.2499(5) 0.86157(16) 0.0303(10) Uani 1 1 d . . . . .
H1C H 0.398364 0.234364 0.848870 0.045 Uiso 1 1 d R U . . .
N2C N 0.5635(2) 0.1615(5) 0.89486(15) 0.0296(9) Uani 1 1 d . . . . .
H2C H 0.580458 0.251842 0.892694 0.044 Uiso 1 1 d R U . . .
C1C C 0.4897(3) 0.1327(6) 0.87858(17) 0.0259(10) Uani 1 1 d . . . . .
C2C C 0.6195(3) 0.0583(5) 0.92022(17) 0.0302(10) Uani 1 1 d . . . . .
H2CA H 0.593735 -0.041233 0.922766 0.036 Uiso 1 1 calc R U . . .
C3C C 0.6870(3) 0.0341(6) 0.89223(18) 0.0346(10) Uani 1 1 d . . . . .
C4C C 0.7451(3) -0.0737(7) 0.9192(2) 0.0422(14) Uani 1 1 d . . . . .
H4CA H 0.772452 -0.021709 0.946561 0.063 Uiso 1 1 calc R U . . .
H4CB H 0.781906 -0.106818 0.899096 0.063 Uiso 1 1 calc R U . . .
H4CC H 0.718101 -0.161574 0.929362 0.063 Uiso 1 1 calc R U . . .
C5C C 0.6432(3) 0.1197(7) 0.96955(19) 0.0405(12) Uani 1 1 d . . . . .
H5CA H 0.670930 0.215012 0.968038 0.061 Uiso 1 1 calc R U . . .
H5CB H 0.676556 0.046387 0.987982 0.061 Uiso 1 1 calc R U . . .
H5CC H 0.597287 0.136976 0.984219 0.061 Uiso 1 1 calc R U . . .
C6C C 0.7263(3) 0.1834(7) 0.8842(2) 0.0486(14) Uani 1 1 d . . . . .
H6CA H 0.690559 0.248330 0.864088 0.073 Uiso 1 1 calc R U . . .
H6CB H 0.771705 0.163997 0.869182 0.073 Uiso 1 1 calc R U . . .
H6CC H 0.742004 0.233728 0.914171 0.073 Uiso 1 1 calc R U . . .
C7C C 0.6558(4) -0.0380(8) 0.8451(2) 0.0478(14) Uani 1 1 d . . . . .
H7CA H 0.633639 -0.136845 0.850345 0.072 Uiso 1 1 calc R U . . .
H7CB H 0.697749 -0.050465 0.826690 0.072 Uiso 1 1 calc R U . . .
H7CC H 0.616179 0.027273 0.828303 0.072 Uiso 1 1 calc R U . . .
C10C C 0.4625(3) 0.4144(6) 0.86107(18) 0.0268(11) Uani 1 1 d . . . . .
C11C C 0.5055(3) 0.4588(6) 0.90965(17) 0.0267(10) Uani 1 1 d . . . . .
C12C C 0.5688(3) 0.5515(7) 0.91567(19) 0.0333(12) Uani 1 1 d . . . . .
H12C H 0.587933 0.592164 0.889348 0.040 Uiso 1 1 calc R U . . .
C13C C 0.6049(3) 0.5857(7) 0.9606(2) 0.0393(13) Uani 1 1 d . . . . .
H13C H 0.648752 0.649395 0.964600 0.047 Uiso 1 1 calc R U . . .
C14C C 0.5779(3) 0.5282(7) 0.99958(19) 0.0367(12) Uani 1 1 d . . . . .
H14C H 0.602586 0.552495 1.030019 0.044 Uiso 1 1 calc R U . . .
C15C C 0.5140(3) 0.4346(6) 0.99334(18) 0.0322(11) Uani 1 1 d . . . . .
H15C H 0.495128 0.393458 1.019677 0.039 Uiso 1 1 calc R U . . .
C16C C 0.4777(3) 0.4007(6) 0.94888(19) 0.0297(11) Uani 1 1 d . . . . .
H16C H 0.433591 0.337664 0.944963 0.036 Uiso 1 1 calc R U . . .
C21C C 0.5070(3) 0.4536(7) 0.82059(17) 0.0279(10) Uani 1 1 d . . . . .
C22C C 0.5148(3) 0.6055(7) 0.80866(19) 0.0316(12) Uani 1 1 d . . . . .
H22C H 0.493719 0.682465 0.825712 0.038 Uiso 1 1 calc R U . . .
C23C C 0.5535(3) 0.6434(7) 0.77178(19) 0.0341(12) Uani 1 1 d . . . . .
H23C H 0.558709 0.746476 0.763822 0.041 Uiso 1 1 calc R U . . .
C24C C 0.5843(3) 0.5334(8) 0.7468(2) 0.0368(13) Uani 1 1 d . . . . .
H24C H 0.611438 0.560272 0.722029 0.044 Uiso 1 1 calc R U . . .
C25C C 0.5756(3) 0.3838(7) 0.75780(19) 0.0340(13) Uani 1 1 d . . . . .
H25C H 0.595741 0.307265 0.740129 0.041 Uiso 1 1 calc R U . . .
C26C C 0.5372(3) 0.3443(7) 0.79496(19) 0.0309(11) Uani 1 1 d . . . . .
H26C H 0.531899 0.240977 0.802560 0.037 Uiso 1 1 calc R U . . .
C31C C 0.3839(3) 0.4941(6) 0.85154(19) 0.0287(11) Uani 1 1 d . . . . .
C32C C 0.3342(3) 0.4582(7) 0.81060(18) 0.0316(11) Uani 1 1 d . . . . .
H32C H 0.348328 0.383126 0.790059 0.038 Uiso 1 1 calc R U . . .
C33C C 0.2642(3) 0.5329(7) 0.8002(2) 0.0380(13) Uani 1 1 d . . . . .
H33C H 0.230920 0.509519 0.772279 0.046 Uiso 1 1 calc R U . . .
C34C C 0.2427(3) 0.6414(7) 0.8303(2) 0.0413(14) Uani 1 1 d . . . . .
H34C H 0.194671 0.691225 0.823371 0.050 Uiso 1 1 calc R U . . .
C35C C 0.2918(3) 0.6756(7) 0.8701(2) 0.0401(13) Uani 1 1 d . . . . .
H35C H 0.277528 0.750223 0.890673 0.048 Uiso 1 1 calc R U . . .
C36C C 0.3622(3) 0.6029(7) 0.8809(2) 0.0359(13) Uani 1 1 d . . . . .
H36C H 0.395410 0.628498 0.908626 0.043 Uiso 1 1 calc R U . . .
S1D S 0.95417(8) 1.27329(15) 0.87431(5) 0.0331(3) Uani 1 1 d . . . . .
N1D N 0.9520(2) 0.9799(5) 0.86191(15) 0.0275(9) Uani 1 1 d . . . . .
H1D H 0.904492 1.004054 0.854418 0.041 Uiso 1 1 d R U . . .
N2D N 1.0722(3) 1.0798(5) 0.88475(16) 0.0325(10) Uani 1 1 d . . . . .
H2D H 1.093868 0.993533 0.882852 0.049 Uiso 1 1 d R U . . .
C1D C 0.9971(3) 1.1020(6) 0.87387(18) 0.0285(11) Uani 1 1 d . . . . .
C2D C 1.1310(3) 1.1997(6) 0.88993(19) 0.0388(11) Uani 1 1 d . . . . .
H2DA H 1.104563 1.297165 0.894597 0.047 Uiso 1 1 calc R U . . .
C3D C 1.1897(3) 1.1716(6) 0.93346(18) 0.0353(11) Uani 1 1 d . . . . .
C4D C 1.2537(3) 1.2920(7) 0.9359(2) 0.0407(13) Uani 1 1 d . . . . .
H4DA H 1.286620 1.269979 0.912309 0.061 Uiso 1 1 calc R U . . .
H4DB H 1.284457 1.290528 0.966896 0.061 Uiso 1 1 calc R U . . .
H4DC H 1.230401 1.391930 0.929972 0.061 Uiso 1 1 calc R U . . .
C5D C 1.1632(5) 1.2112(11) 0.8442(3) 0.089(4) Uani 1 1 d . . . . .
H5DA H 1.193024 1.120415 0.839833 0.133 Uiso 1 1 calc R U . . .
H5DB H 1.196362 1.300195 0.844899 0.133 Uiso 1 1 calc R U . . .
H5DC H 1.120775 1.220549 0.818368 0.133 Uiso 1 1 calc R U . . .
C6D C 1.2267(4) 1.0158(7) 0.9326(3) 0.066(2) Uani 1 1 d . . . . .
H6DA H 1.187921 0.937788 0.934578 0.099 Uiso 1 1 calc R U . . .
H6DB H 1.267859 1.006162 0.959122 0.099 Uiso 1 1 calc R U . . .
H6DC H 1.248139 1.003594 0.903492 0.099 Uiso 1 1 calc R U . . .
C7D C 1.1496(4) 1.1868(9) 0.9762(2) 0.0603(19) Uani 1 1 d . . . . .
H7DA H 1.125055 1.286153 0.975987 0.091 Uiso 1 1 calc R U . . .
H7DB H 1.187279 1.176362 1.004399 0.091 Uiso 1 1 calc R U . . .
H7DC H 1.110502 1.107884 0.975626 0.091 Uiso 1 1 calc R U . . .
C10D C 0.9729(3) 0.8176(6) 0.86304(19) 0.0270(11) Uani 1 1 d . . . . .
C11D C 1.0187(3) 0.7814(7) 0.91099(18) 0.0293(11) Uani 1 1 d . . . . .
C12D C 1.0821(3) 0.6867(7) 0.9171(2) 0.0345(12) Uani 1 1 d . . . . .
H12D H 1.099752 0.643383 0.890678 0.041 Uiso 1 1 calc R U . . .
C13D C 1.1205(4) 0.6539(8) 0.9620(2) 0.0428(14) Uani 1 1 d . . . . .
H13D H 1.163550 0.587976 0.965778 0.051 Uiso 1 1 calc R U . . .
C14D C 1.0958(3) 0.7174(7) 1.0006(2) 0.0413(14) Uani 1 1 d . . . . .
H14D H 1.121554 0.695246 1.030981 0.050 Uiso 1 1 calc R U . . .
C15D C 1.0332(3) 0.8134(7) 0.9948(2) 0.0397(13) Uani 1 1 d . . . . .
H15D H 1.016323 0.858667 1.021232 0.048 Uiso 1 1 calc R U . . .
C16D C 0.9950(3) 0.8436(7) 0.9505(2) 0.0332(12) Uani 1 1 d . . . . .
H16D H 0.951618 0.908422 0.946991 0.040 Uiso 1 1 calc R U . . .
C21D C 1.0137(3) 0.7759(7) 0.82114(17) 0.0282(11) Uani 1 1 d . . . . .
C22D C 1.0207(3) 0.6217(6) 0.81032(18) 0.0288(11) Uani 1 1 d . . . . .
H22D H 1.003067 0.546433 0.829490 0.035 Uiso 1 1 calc R U . . .
C23D C 1.0537(3) 0.5805(7) 0.7714(2) 0.0356(13) Uani 1 1 d . . . . .
H23D H 1.059147 0.476688 0.764466 0.043 Uiso 1 1 calc R U . . .
C24D C 1.0786(3) 0.6887(8) 0.74291(19) 0.0366(13) Uani 1 1 d . . . . .
H24D H 1.100716 0.659500 0.716311 0.044 Uiso 1 1 calc R U . . .
C25D C 1.0714(3) 0.8392(7) 0.7532(2) 0.0360(13) Uani 1 1 d . . . . .
H25D H 1.088853 0.914404 0.733899 0.043 Uiso 1 1 calc R U . . .
C26D C 1.0382(3) 0.8804(7) 0.79197(19) 0.0309(12) Uani 1 1 d . . . . .
H26D H 1.032349 0.984552 0.798389 0.037 Uiso 1 1 calc R U . . .
C31D C 0.8946(3) 0.7323(6) 0.85587(19) 0.0300(11) Uani 1 1 d . . . . .
C32D C 0.8449(3) 0.7574(7) 0.81470(19) 0.0324(12) Uani 1 1 d . . . . .
H32D H 0.858552 0.827427 0.792514 0.039 Uiso 1 1 calc R U . . .
C33D C 0.7757(3) 0.6808(8) 0.8058(2) 0.0396(14) Uani 1 1 d . . . . .
H33D H 0.741665 0.699601 0.777861 0.048 Uiso 1 1 calc R U . . .
C34D C 0.7562(3) 0.5775(7) 0.8376(2) 0.0419(14) Uani 1 1 d . . . . .
H34D H 0.709085 0.524118 0.831313 0.050 Uiso 1 1 calc R U . . .
C35D C 0.8055(3) 0.5513(7) 0.8789(2) 0.0413(14) Uani 1 1 d . . . . .
H35D H 0.791368 0.482060 0.901142 0.050 Uiso 1 1 calc R U . . .
C36D C 0.8749(3) 0.6258(6) 0.8876(2) 0.0337(12) Uani 1 1 d . . . . .
H36D H 0.909405 0.604643 0.915271 0.040 Uiso 1 1 calc R U . . .


_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
S1A C1A 1.695(5) . ?
N1A C1A 1.353(7) . ?
N1A C10A 1.492(6) . ?
N1A H1A 0.8600 . ?
N2A C1A 1.335(8) . ?
N2A C2A 1.466(6) . ?
N2A H2A 0.8599 . ?
C2A C3A 1.526(7) . ?
C2A C5A 1.530(7) . ?
C2A H2AA 1.0000 . ?
C3A C4A 1.526(8) . ?
C3A C7A 1.541(7) . ?
C3A C6A 1.546(8) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C10A C11A 1.536(8) . ?
C10A C31A 1.539(7) . ?
C10A C21A 1.547(8) . ?
C11A C16A 1.398(8) . ?
C11A C12A 1.399(8) . ?
C12A C13A 1.396(8) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.380(9) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.377(10) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.387(9) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C21A C22A 1.371(8) . ?
C21A C26A 1.404(8) . ?
C22A C23A 1.393(9) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.391(9) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.378(9) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.388(8) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C31A C32A 1.388(8) . ?
C31A C36A 1.404(8) . ?
C32A C33A 1.383(8) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.376(9) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.375(10) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.394(8) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
S1B C1B 1.694(5) . ?
N1B C1B 1.351(7) . ?
N1B C10B 1.480(6) . ?
N1B H1B 0.8599 . ?
N2B C1B 1.333(8) . ?
N2B C2B 1.466(6) . ?
N2B H2B 0.8600 . ?
C2B C3B 1.537(7) . ?
C2B C5B 1.537(7) . ?
C2B H2BA 1.0000 . ?
C3B C4B 1.518(8) . ?
C3B C7B 1.529(7) . ?
C3B C6B 1.542(7) . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C10B C11B 1.539(7) . ?
C10B C21B 1.546(7) . ?
C10B C31B 1.557(8) . ?
C11B C16B 1.387(8) . ?
C11B C12B 1.388(8) . ?
C12B C13B 1.389(8) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.378(9) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.388(9) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.393(9) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C21B C26B 1.380(8) . ?
C21B C22B 1.408(8) . ?
C22B C23B 1.382(9) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.390(9) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.388(9) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.385(8) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
C31B C32B 1.389(8) . ?
C31B C36B 1.396(8) . ?
C32B C33B 1.387(9) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.376(9) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.396(9) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.376(9) . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
S1C C1C 1.694(6) . ?
N1C C1C 1.352(7) . ?
N1C C10C 1.491(7) . ?
N1C H1C 0.8599 . ?
N2C C1C 1.340(7) . ?
N2C C2C 1.462(6) . ?
N2C H2C 0.8600 . ?
C2C C5C 1.530(7) . ?
C2C C3C 1.551(7) . ?
C2C H2CA 1.0000 . ?
C3C C6C 1.527(7) . ?
C3C C4C 1.528(8) . ?
C3C C7C 1.535(8) . ?
C4C H4CA 0.9800 . ?
C4C H4CB 0.9800 . ?
C4C H4CC 0.9800 . ?
C5C H5CA 0.9800 . ?
C5C H5CB 0.9800 . ?
C5C H5CC 0.9800 . ?
C6C H6CA 0.9800 . ?
C6C H6CB 0.9800 . ?
C6C H6CC 0.9800 . ?
C7C H7CA 0.9800 . ?
C7C H7CB 0.9800 . ?
C7C H7CC 0.9800 . ?
C10C C31C 1.542(7) . ?
C10C C21C 1.544(7) . ?
C10C C11C 1.549(7) . ?
C11C C12C 1.376(8) . ?
C11C C16C 1.402(7) . ?
C12C C13C 1.398(8) . ?
C12C H12C 0.9500 . ?
C13C C14C 1.386(8) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.388(9) . ?
C14C H14C 0.9500 . ?
C15C C16C 1.386(8) . ?
C15C H15C 0.9500 . ?
C16C H16C 0.9500 . ?
C21C C26C 1.375(8) . ?
C21C C22C 1.402(9) . ?
C22C C23C 1.392(8) . ?
C22C H22C 0.9500 . ?
C23C C24C 1.374(9) . ?
C23C H23C 0.9500 . ?
C24C C25C 1.377(9) . ?
C24C H24C 0.9500 . ?
C25C C26C 1.400(8) . ?
C25C H25C 0.9500 . ?
C26C H26C 0.9500 . ?
C31C C36C 1.378(8) . ?
C31C C32C 1.404(8) . ?
C32C C33C 1.394(8) . ?
C32C H32C 0.9500 . ?
C33C C34C 1.388(9) . ?
C33C H33C 0.9500 . ?
C34C C35C 1.371(9) . ?
C34C H34C 0.9500 . ?
C35C C36C 1.390(9) . ?
C35C H35C 0.9500 . ?
C36C H36C 0.9500 . ?
S1D C1D 1.697(6) . ?
N1D C1D 1.357(7) . ?
N1D C10D 1.484(7) . ?
N1D H1D 0.8599 . ?
N2D C1D 1.328(7) . ?
N2D C2D 1.476(7) . ?
N2D H2D 0.8600 . ?
C2D C5D 1.521(9) . ?
C2D C3D 1.530(7) . ?
C2D H2DA 1.0000 . ?
C3D C7D 1.521(8) . ?
C3D C6D 1.528(8) . ?
C3D C4D 1.546(7) . ?
C4D H4DA 0.9800 . ?
C4D H4DB 0.9800 . ?
C4D H4DC 0.9800 . ?
C5D H5DA 0.9800 . ?
C5D H5DB 0.9800 . ?
C5D H5DC 0.9800 . ?
C6D H6DA 0.9800 . ?
C6D H6DB 0.9800 . ?
C6D H6DC 0.9800 . ?
C7D H7DA 0.9800 . ?
C7D H7DB 0.9800 . ?
C7D H7DC 0.9800 . ?
C10D C11D 1.536(7) . ?
C10D C21D 1.545(7) . ?
C10D C31D 1.560(7) . ?
C11D C12D 1.387(8) . ?
C11D C16D 1.390(8) . ?
C12D C13D 1.407(8) . ?
C12D H12D 0.9500 . ?
C13D C14D 1.381(9) . ?
C13D H13D 0.9500 . ?
C14D C15D 1.383(9) . ?
C14D H14D 0.9500 . ?
C15D C16D 1.388(8) . ?
C15D H15D 0.9500 . ?
C16D H16D 0.9500 . ?
C21D C26D 1.367(8) . ?
C21D C22D 1.411(8) . ?
C22D C23D 1.392(8) . ?
C22D H22D 0.9500 . ?
C23D C24D 1.380(9) . ?
C23D H23D 0.9500 . ?
C24D C25D 1.377(10) . ?
C24D H24D 0.9500 . ?
C25D C26D 1.392(8) . ?
C25D H25D 0.9500 . ?
C26D H26D 0.9500 . ?
C31D C32D 1.390(8) . ?
C31D C36D 1.399(8) . ?
C32D C33D 1.386(8) . ?
C32D H32D 0.9500 . ?
C33D C34D 1.378(10) . ?
C33D H33D 0.9500 . ?
C34D C35D 1.392(9) . ?
C34D H34D 0.9500 . ?
C35D C36D 1.379(9) . ?
C35D H35D 0.9500 . ?
C36D H36D 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1A N1A C10A 130.6(5) . . ?
C1A N1A H1A 112.1 . . ?
C10A N1A H1A 117.2 . . ?
C1A N2A C2A 124.9(4) . . ?
C1A N2A H2A 119.1 . . ?
C2A N2A H2A 112.4 . . ?
N2A C1A N1A 118.7(5) . . ?
N2A C1A S1A 123.5(4) . . ?
N1A C1A S1A 117.8(4) . . ?
N2A C2A C3A 110.9(4) . . ?
N2A C2A C5A 108.8(4) . . ?
C3A C2A C5A 116.5(5) . . ?
N2A C2A H2AA 106.7 . . ?
C3A C2A H2AA 106.7 . . ?
C5A C2A H2AA 106.7 . . ?
C2A C3A C4A 108.9(5) . . ?
C2A C3A C7A 109.0(5) . . ?
C4A C3A C7A 109.0(5) . . ?
C2A C3A C6A 112.1(5) . . ?
C4A C3A C6A 110.6(5) . . ?
C7A C3A C6A 107.2(5) . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C2A C5A H5AA 109.5 . . ?
C2A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
C2A C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C3A C6A H6AA 109.5 . . ?
C3A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
C3A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C3A C7A H7AA 109.5 . . ?
C3A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C3A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
N1A C10A C11A 108.5(4) . . ?
N1A C10A C31A 111.3(4) . . ?
C11A C10A C31A 113.4(5) . . ?
N1A C10A C21A 105.1(4) . . ?
C11A C10A C21A 111.6(4) . . ?
C31A C10A C21A 106.6(4) . . ?
C16A C11A C12A 117.8(5) . . ?
C16A C11A C10A 119.0(5) . . ?
C12A C11A C10A 123.2(5) . . ?
C13A C12A C11A 120.6(6) . . ?
C13A C12A H12A 119.7 . . ?
C11A C12A H12A 119.7 . . ?
C14A C13A C12A 120.6(6) . . ?
C14A C13A H13A 119.7 . . ?
C12A C13A H13A 119.7 . . ?
C15A C14A C13A 119.2(6) . . ?
C15A C14A H14A 120.4 . . ?
C13A C14A H14A 120.4 . . ?
C14A C15A C16A 120.9(6) . . ?
C14A C15A H15A 119.5 . . ?
C16A C15A H15A 119.5 . . ?
C15A C16A C11A 120.9(6) . . ?
C15A C16A H16A 119.6 . . ?
C11A C16A H16A 119.6 . . ?
C22A C21A C26A 119.0(5) . . ?
C22A C21A C10A 123.2(5) . . ?
C26A C21A C10A 117.6(5) . . ?
C21A C22A C23A 120.8(6) . . ?
C21A C22A H22A 119.6 . . ?
C23A C22A H22A 119.6 . . ?
C24A C23A C22A 120.0(6) . . ?
C24A C23A H23A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C25A C24A C23A 119.8(6) . . ?
C25A C24A H24A 120.1 . . ?
C23A C24A H24A 120.1 . . ?
C24A C25A C26A 120.0(6) . . ?
C24A C25A H25A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C25A C26A C21A 120.4(5) . . ?
C25A C26A H26A 119.8 . . ?
C21A C26A H26A 119.8 . . ?
C32A C31A C36A 118.0(5) . . ?
C32A C31A C10A 123.2(5) . . ?
C36A C31A C10A 118.6(5) . . ?
C33A C32A C31A 121.1(6) . . ?
C33A C32A H32A 119.5 . . ?
C31A C32A H32A 119.5 . . ?
C34A C33A C32A 120.6(6) . . ?
C34A C33A H33A 119.7 . . ?
C32A C33A H33A 119.7 . . ?
C35A C34A C33A 119.4(6) . . ?
C35A C34A H34A 120.3 . . ?
C33A C34A H34A 120.3 . . ?
C34A C35A C36A 120.8(6) . . ?
C34A C35A H35A 119.6 . . ?
C36A C35A H35A 119.6 . . ?
C35A C36A C31A 120.1(6) . . ?
C35A C36A H36A 120.0 . . ?
C31A C36A H36A 120.0 . . ?
C1B N1B C10B 131.1(5) . . ?
C1B N1B H1B 112.5 . . ?
C10B N1B H1B 116.2 . . ?
C1B N2B C2B 125.7(4) . . ?
C1B N2B H2B 119.1 . . ?
C2B N2B H2B 112.7 . . ?
N2B C1B N1B 118.7(5) . . ?
N2B C1B S1B 122.9(4) . . ?
N1B C1B S1B 118.4(4) . . ?
N2B C2B C3B 110.4(4) . . ?
N2B C2B C5B 108.7(4) . . ?
C3B C2B C5B 115.5(4) . . ?
N2B C2B H2BA 107.3 . . ?
C3B C2B H2BA 107.3 . . ?
C5B C2B H2BA 107.3 . . ?
C4B C3B C7B 109.1(5) . . ?
C4B C3B C2B 109.2(4) . . ?
C7B C3B C2B 112.3(5) . . ?
C4B C3B C6B 108.6(5) . . ?
C7B C3B C6B 109.2(5) . . ?
C2B C3B C6B 108.3(4) . . ?
C3B C4B H4BA 109.5 . . ?
C3B C4B H4BB 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
C3B C4B H4BC 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C2B C5B H5BA 109.5 . . ?
C2B C5B H5BB 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
C2B C5B H5BC 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
C3B C6B H6BA 109.5 . . ?
C3B C6B H6BB 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
C3B C6B H6BC 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C3B C7B H7BA 109.5 . . ?
C3B C7B H7BB 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
C3B C7B H7BC 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
N1B C10B C11B 109.1(4) . . ?
N1B C10B C21B 111.2(4) . . ?
C11B C10B C21B 114.0(5) . . ?
N1B C10B C31B 105.3(4) . . ?
C11B C10B C31B 111.1(4) . . ?
C21B C10B C31B 105.8(4) . . ?
C16B C11B C12B 118.4(5) . . ?
C16B C11B C10B 123.1(5) . . ?
C12B C11B C10B 118.4(5) . . ?
C11B C12B C13B 120.9(6) . . ?
C11B C12B H12B 119.5 . . ?
C13B C12B H12B 119.5 . . ?
C14B C13B C12B 120.2(6) . . ?
C14B C13B H13B 119.9 . . ?
C12B C13B H13B 119.9 . . ?
C13B C14B C15B 119.7(6) . . ?
C13B C14B H14B 120.2 . . ?
C15B C14B H14B 120.2 . . ?
C14B C15B C16B 119.8(6) . . ?
C14B C15B H15B 120.1 . . ?
C16B C15B H15B 120.1 . . ?
C11B C16B C15B 120.9(5) . . ?
C11B C16B H16B 119.5 . . ?
C15B C16B H16B 119.5 . . ?
C26B C21B C22B 118.4(5) . . ?
C26B C21B C10B 122.5(5) . . ?
C22B C21B C10B 119.0(5) . . ?
C23B C22B C21B 120.2(6) . . ?
C23B C22B H22B 119.9 . . ?
C21B C22B H22B 119.9 . . ?
C22B C23B C24B 120.9(6) . . ?
C22B C23B H23B 119.5 . . ?
C24B C23B H23B 119.5 . . ?
C25B C24B C23B 118.7(5) . . ?
C25B C24B H24B 120.6 . . ?
C23B C24B H24B 120.6 . . ?
C26B C25B C24B 120.5(6) . . ?
C26B C25B H25B 119.7 . . ?
C24B C25B H25B 119.7 . . ?
C21B C26B C25B 121.2(6) . . ?
C21B C26B H26B 119.4 . . ?
C25B C26B H26B 119.4 . . ?
C32B C31B C36B 118.7(5) . . ?
C32B C31B C10B 122.7(5) . . ?
C36B C31B C10B 118.5(5) . . ?
C33B C32B C31B 120.4(6) . . ?
C33B C32B H32B 119.8 . . ?
C31B C32B H32B 119.8 . . ?
C34B C33B C32B 120.6(6) . . ?
C34B C33B H33B 119.7 . . ?
C32B C33B H33B 119.7 . . ?
C33B C34B C35B 119.4(6) . . ?
C33B C34B H34B 120.3 . . ?
C35B C34B H34B 120.3 . . ?
C36B C35B C34B 120.1(6) . . ?
C36B C35B H35B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C35B C36B C31B 120.8(6) . . ?
C35B C36B H36B 119.6 . . ?
C31B C36B H36B 119.6 . . ?
C1C N1C C10C 130.1(5) . . ?
C1C N1C H1C 120.1 . . ?
C10C N1C H1C 109.8 . . ?
C1C N2C C2C 127.3(5) . . ?
C1C N2C H2C 118.7 . . ?
C2C N2C H2C 113.8 . . ?
N2C C1C N1C 117.7(5) . . ?
N2C C1C S1C 123.9(4) . . ?
N1C C1C S1C 118.4(4) . . ?
N2C C2C C5C 108.6(4) . . ?
N2C C2C C3C 109.6(4) . . ?
C5C C2C C3C 114.5(4) . . ?
N2C C2C H2CA 108.0 . . ?
C5C C2C H2CA 108.0 . . ?
C3C C2C H2CA 108.0 . . ?
C6C C3C C4C 109.6(5) . . ?
C6C C3C C7C 109.6(5) . . ?
C4C C3C C7C 108.7(5) . . ?
C6C C3C C2C 111.1(4) . . ?
C4C C3C C2C 108.9(4) . . ?
C7C C3C C2C 108.8(4) . . ?
C3C C4C H4CA 109.5 . . ?
C3C C4C H4CB 109.5 . . ?
H4CA C4C H4CB 109.5 . . ?
C3C C4C H4CC 109.5 . . ?
H4CA C4C H4CC 109.5 . . ?
H4CB C4C H4CC 109.5 . . ?
C2C C5C H5CA 109.5 . . ?
C2C C5C H5CB 109.5 . . ?
H5CA C5C H5CB 109.5 . . ?
C2C C5C H5CC 109.5 . . ?
H5CA C5C H5CC 109.5 . . ?
H5CB C5C H5CC 109.5 . . ?
C3C C6C H6CA 109.5 . . ?
C3C C6C H6CB 109.5 . . ?
H6CA C6C H6CB 109.5 . . ?
C3C C6C H6CC 109.5 . . ?
H6CA C6C H6CC 109.5 . . ?
H6CB C6C H6CC 109.5 . . ?
C3C C7C H7CA 109.5 . . ?
C3C C7C H7CB 109.5 . . ?
H7CA C7C H7CB 109.5 . . ?
C3C C7C H7CC 109.5 . . ?
H7CA C7C H7CC 109.5 . . ?
H7CB C7C H7CC 109.5 . . ?
N1C C10C C31C 105.5(4) . . ?
N1C C10C C21C 110.9(4) . . ?
C31C C10C C21C 107.6(4) . . ?
N1C C10C C11C 108.3(4) . . ?
C31C C10C C11C 110.6(4) . . ?
C21C C10C C11C 113.6(4) . . ?
C12C C11C C16C 119.3(5) . . ?
C12C C11C C10C 123.0(5) . . ?
C16C C11C C10C 117.6(5) . . ?
C11C C12C C13C 119.8(5) . . ?
C11C C12C H12C 120.1 . . ?
C13C C12C H12C 120.1 . . ?
C14C C13C C12C 121.2(6) . . ?
C14C C13C H13C 119.4 . . ?
C12C C13C H13C 119.4 . . ?
C13C C14C C15C 118.9(5) . . ?
C13C C14C H14C 120.6 . . ?
C15C C14C H14C 120.6 . . ?
C16C C15C C14C 120.3(5) . . ?
C16C C15C H15C 119.8 . . ?
C14C C15C H15C 119.8 . . ?
C15C C16C C11C 120.5(5) . . ?
C15C C16C H16C 119.7 . . ?
C11C C16C H16C 119.7 . . ?
C26C C21C C22C 118.8(5) . . ?
C26C C21C C10C 122.2(5) . . ?
C22C C21C C10C 118.9(5) . . ?
C23C C22C C21C 119.9(6) . . ?
C23C C22C H22C 120.0 . . ?
C21C C22C H22C 120.0 . . ?
C24C C23C C22C 120.7(6) . . ?
C24C C23C H23C 119.6 . . ?
C22C C23C H23C 119.6 . . ?
C23C C24C C25C 119.6(5) . . ?
C23C C24C H24C 120.2 . . ?
C25C C24C H24C 120.2 . . ?
C24C C25C C26C 120.2(6) . . ?
C24C C25C H25C 119.9 . . ?
C26C C25C H25C 119.9 . . ?
C21C C26C C25C 120.7(6) . . ?
C21C C26C H26C 119.7 . . ?
C25C C26C H26C 119.7 . . ?
C36C C31C C32C 119.1(5) . . ?
C36C C31C C10C 122.3(5) . . ?
C32C C31C C10C 118.6(5) . . ?
C33C C32C C31C 119.8(6) . . ?
C33C C32C H32C 120.1 . . ?
C31C C32C H32C 120.1 . . ?
C34C C33C C32C 120.5(6) . . ?
C34C C33C H33C 119.8 . . ?
C32C C33C H33C 119.8 . . ?
C35C C34C C33C 119.1(6) . . ?
C35C C34C H34C 120.4 . . ?
C33C C34C H34C 120.4 . . ?
C34C C35C C36C 121.2(6) . . ?
C34C C35C H35C 119.4 . . ?
C36C C35C H35C 119.4 . . ?
C31C C36C C35C 120.3(6) . . ?
C31C C36C H36C 119.9 . . ?
C35C C36C H36C 119.9 . . ?
C1D N1D C10D 129.2(4) . . ?
C1D N1D H1D 112.2 . . ?
C10D N1D H1D 118.4 . . ?
C1D N2D C2D 125.2(5) . . ?
C1D N2D H2D 123.5 . . ?
C2D N2D H2D 109.6 . . ?
N2D C1D N1D 117.9(5) . . ?
N2D C1D S1D 124.1(4) . . ?
N1D C1D S1D 118.0(4) . . ?
N2D C2D C5D 107.8(5) . . ?
N2D C2D C3D 110.2(4) . . ?
C5D C2D C3D 116.0(6) . . ?
N2D C2D H2DA 107.5 . . ?
C5D C2D H2DA 107.5 . . ?
C3D C2D H2DA 107.5 . . ?
C7D C3D C6D 110.2(6) . . ?
C7D C3D C2D 108.6(5) . . ?
C6D C3D C2D 111.8(5) . . ?
C7D C3D C4D 108.9(5) . . ?
C6D C3D C4D 108.4(5) . . ?
C2D C3D C4D 108.9(4) . . ?
C3D C4D H4DA 109.5 . . ?
C3D C4D H4DB 109.5 . . ?
H4DA C4D H4DB 109.5 . . ?
C3D C4D H4DC 109.5 . . ?
H4DA C4D H4DC 109.5 . . ?
H4DB C4D H4DC 109.5 . . ?
C2D C5D H5DA 109.5 . . ?
C2D C5D H5DB 109.5 . . ?
H5DA C5D H5DB 109.5 . . ?
C2D C5D H5DC 109.5 . . ?
H5DA C5D H5DC 109.5 . . ?
H5DB C5D H5DC 109.5 . . ?
C3D C6D H6DA 109.5 . . ?
C3D C6D H6DB 109.5 . . ?
H6DA C6D H6DB 109.5 . . ?
C3D C6D H6DC 109.5 . . ?
H6DA C6D H6DC 109.5 . . ?
H6DB C6D H6DC 109.5 . . ?
C3D C7D H7DA 109.5 . . ?
C3D C7D H7DB 109.5 . . ?
H7DA C7D H7DB 109.5 . . ?
C3D C7D H7DC 109.5 . . ?
H7DA C7D H7DC 109.5 . . ?
H7DB C7D H7DC 109.5 . . ?
N1D C10D C11D 108.6(4) . . ?
N1D C10D C21D 111.0(5) . . ?
C11D C10D C21D 114.8(4) . . ?
N1D C10D C31D 104.8(4) . . ?
C11D C10D C31D 110.8(4) . . ?
C21D C10D C31D 106.5(4) . . ?
C12D C11D C16D 117.9(5) . . ?
C12D C11D C10D 123.2(5) . . ?
C16D C11D C10D 118.8(5) . . ?
C11D C12D C13D 120.8(6) . . ?
C11D C12D H12D 119.6 . . ?
C13D C12D H12D 119.6 . . ?
C14D C13D C12D 120.0(6) . . ?
C14D C13D H13D 120.0 . . ?
C12D C13D H13D 120.0 . . ?
C13D C14D C15D 119.6(6) . . ?
C13D C14D H14D 120.2 . . ?
C15D C14D H14D 120.2 . . ?
C14D C15D C16D 120.0(6) . . ?
C14D C15D H15D 120.0 . . ?
C16D C15D H15D 120.0 . . ?
C15D C16D C11D 121.7(5) . . ?
C15D C16D H16D 119.2 . . ?
C11D C16D H16D 119.2 . . ?
C26D C21D C22D 118.2(5) . . ?
C26D C21D C10D 123.4(5) . . ?
C22D C21D C10D 118.2(5) . . ?
C23D C22D C21D 119.7(5) . . ?
C23D C22D H22D 120.2 . . ?
C21D C22D H22D 120.2 . . ?
C24D C23D C22D 120.8(6) . . ?
C24D C23D H23D 119.6 . . ?
C22D C23D H23D 119.6 . . ?
C25D C24D C23D 119.7(5) . . ?
C25D C24D H24D 120.2 . . ?
C23D C24D H24D 120.2 . . ?
C24D C25D C26D 119.5(6) . . ?
C24D C25D H25D 120.2 . . ?
C26D C25D H25D 120.2 . . ?
C21D C26D C25D 122.1(6) . . ?
C21D C26D H26D 118.9 . . ?
C25D C26D H26D 118.9 . . ?
C32D C31D C36D 119.3(5) . . ?
C32D C31D C10D 118.0(5) . . ?
C36D C31D C10D 122.7(5) . . ?
C33D C32D C31D 120.4(6) . . ?
C33D C32D H32D 119.8 . . ?
C31D C32D H32D 119.8 . . ?
C34D C33D C32D 120.0(6) . . ?
C34D C33D H33D 120.0 . . ?
C32D C33D H33D 120.0 . . ?
C33D C34D C35D 120.1(6) . . ?
C33D C34D H34D 119.9 . . ?
C35D C34D H34D 119.9 . . ?
C36D C35D C34D 120.1(6) . . ?
C36D C35D H35D 119.9 . . ?
C34D C35D H35D 119.9 . . ?
C35D C36D C31D 120.1(6) . . ?
C35D C36D H36D 120.0 . . ?
C31D C36D H36D 120.0 . . ?

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
C2A N2A C1A N1A 168.0(5) . . . . ?
C2A N2A C1A S1A -12.0(7) . . . . ?
C10A N1A C1A N2A 3.6(8) . . . . ?
C10A N1A C1A S1A -176.5(4) . . . . ?
C1A N2A C2A C3A 141.4(5) . . . . ?
C1A N2A C2A C5A -89.2(6) . . . . ?
N2A C2A C3A C4A -66.5(5) . . . . ?
C5A C2A C3A C4A 168.3(5) . . . . ?
N2A C2A C3A C7A 174.8(4) . . . . ?
C5A C2A C3A C7A 49.6(6) . . . . ?
N2A C2A C3A C6A 56.3(6) . . . . ?
C5A C2A C3A C6A -68.9(6) . . . . ?
C1A N1A C10A C11A 49.9(7) . . . . ?
C1A N1A C10A C31A -75.6(7) . . . . ?
C1A N1A C10A C21A 169.4(5) . . . . ?
N1A C10A C11A C16A 41.7(7) . . . . ?
C31A C10A C11A C16A 166.0(5) . . . . ?
C21A C10A C11A C16A -73.6(6) . . . . ?
N1A C10A C11A C12A -139.6(5) . . . . ?
C31A C10A C11A C12A -15.3(8) . . . . ?
C21A C10A C11A C12A 105.1(6) . . . . ?
C16A C11A C12A C13A -0.1(9) . . . . ?
C10A C11A C12A C13A -178.8(5) . . . . ?
C11A C12A C13A C14A -1.8(10) . . . . ?
C12A C13A C14A C15A 2.3(10) . . . . ?
C13A C14A C15A C16A -0.8(10) . . . . ?
C14A C15A C16A C11A -1.2(10) . . . . ?
C12A C11A C16A C15A 1.6(9) . . . . ?
C10A C11A C16A C15A -179.6(5) . . . . ?
N1A C10A C21A C22A -127.8(5) . . . . ?
C11A C10A C21A C22A -10.4(7) . . . . ?
C31A C10A C21A C22A 114.0(6) . . . . ?
N1A C10A C21A C26A 57.0(6) . . . . ?
C11A C10A C21A C26A 174.3(5) . . . . ?
C31A C10A C21A C26A -61.3(6) . . . . ?
C26A C21A C22A C23A 0.1(8) . . . . ?
C10A C21A C22A C23A -175.1(5) . . . . ?
C21A C22A C23A C24A -0.3(9) . . . . ?
C22A C23A C24A C25A -0.2(9) . . . . ?
C23A C24A C25A C26A 0.8(9) . . . . ?
C24A C25A C26A C21A -0.9(9) . . . . ?
C22A C21A C26A C25A 0.5(8) . . . . ?
C10A C21A C26A C25A 176.0(5) . . . . ?
N1A C10A C31A C32A 9.9(7) . . . . ?
C11A C10A C31A C32A -112.8(6) . . . . ?
C21A C10A C31A C32A 123.9(5) . . . . ?
N1A C10A C31A C36A -166.8(5) . . . . ?
C11A C10A C31A C36A 70.5(6) . . . . ?
C21A C10A C31A C36A -52.8(6) . . . . ?
C36A C31A C32A C33A -1.8(9) . . . . ?
C10A C31A C32A C33A -178.6(5) . . . . ?
C31A C32A C33A C34A 0.3(9) . . . . ?
C32A C33A C34A C35A 0.6(9) . . . . ?
C33A C34A C35A C36A 0.1(10) . . . . ?
C34A C35A C36A C31A -1.7(9) . . . . ?
C32A C31A C36A C35A 2.5(9) . . . . ?
C10A C31A C36A C35A 179.4(5) . . . . ?
C2B N2B C1B N1B 170.9(5) . . . . ?
C2B N2B C1B S1B -10.2(8) . . . . ?
C10B N1B C1B N2B -1.5(8) . . . . ?
C10B N1B C1B S1B 179.5(4) . . . . ?
C1B N2B C2B C3B 148.7(5) . . . . ?
C1B N2B C2B C5B -83.6(6) . . . . ?
N2B C2B C3B C4B -177.9(4) . . . . ?
C5B C2B C3B C4B 58.3(6) . . . . ?
N2B C2B C3B C7B 60.9(6) . . . . ?
C5B C2B C3B C7B -62.9(6) . . . . ?
N2B C2B C3B C6B -59.7(5) . . . . ?
C5B C2B C3B C6B 176.4(4) . . . . ?
C1B N1B C10B C11B -46.4(7) . . . . ?
C1B N1B C10B C21B 80.1(7) . . . . ?
C1B N1B C10B C31B -165.7(5) . . . . ?
N1B C10B C11B C16B 134.6(5) . . . . ?
C21B C10B C11B C16B 9.6(7) . . . . ?
C31B C10B C11B C16B -109.8(6) . . . . ?
N1B C10B C11B C12B -43.4(7) . . . . ?
C21B C10B C11B C12B -168.4(5) . . . . ?
C31B C10B C11B C12B 72.2(6) . . . . ?
C16B C11B C12B C13B 0.0(8) . . . . ?
C10B C11B C12B C13B 178.1(5) . . . . ?
C11B C12B C13B C14B -0.8(9) . . . . ?
C12B C13B C14B C15B 1.0(9) . . . . ?
C13B C14B C15B C16B -0.4(10) . . . . ?
C12B C11B C16B C15B 0.5(8) . . . . ?
C10B C11B C16B C15B -177.5(5) . . . . ?
C14B C15B C16B C11B -0.3(9) . . . . ?
N1B C10B C21B C26B -10.0(7) . . . . ?
C11B C10B C21B C26B 113.8(6) . . . . ?
C31B C10B C21B C26B -123.8(5) . . . . ?
N1B C10B C21B C22B 167.1(5) . . . . ?
C11B C10B C21B C22B -69.1(6) . . . . ?
C31B C10B C21B C22B 53.2(6) . . . . ?
C26B C21B C22B C23B -0.9(9) . . . . ?
C10B C21B C22B C23B -178.1(5) . . . . ?
C21B C22B C23B C24B 0.9(9) . . . . ?
C22B C23B C24B C25B -0.4(9) . . . . ?
C23B C24B C25B C26B 0.0(9) . . . . ?
C22B C21B C26B C25B 0.5(9) . . . . ?
C10B C21B C26B C25B 177.6(5) . . . . ?
C24B C25B C26B C21B 0.0(9) . . . . ?
N1B C10B C31B C32B 129.1(5) . . . . ?
C11B C10B C31B C32B 11.1(7) . . . . ?
C21B C10B C31B C32B -113.1(6) . . . . ?
N1B C10B C31B C36B -54.8(6) . . . . ?
C11B C10B C31B C36B -172.7(5) . . . . ?
C21B C10B C31B C36B 63.1(6) . . . . ?
C36B C31B C32B C33B 0.0(8) . . . . ?
C10B C31B C32B C33B 176.1(5) . . . . ?
C31B C32B C33B C34B 0.4(9) . . . . ?
C32B C33B C34B C35B -0.5(10) . . . . ?
C33B C34B C35B C36B 0.1(9) . . . . ?
C34B C35B C36B C31B 0.3(9) . . . . ?
C32B C31B C36B C35B -0.4(8) . . . . ?
C10B C31B C36B C35B -176.7(5) . . . . ?
C2C N2C C1C N1C 171.3(5) . . . . ?
C2C N2C C1C S1C -8.9(7) . . . . ?
C10C N1C C1C N2C -5.6(8) . . . . ?
C10C N1C C1C S1C 174.6(4) . . . . ?
C1C N2C C2C C5C -115.2(5) . . . . ?
C1C N2C C2C C3C 119.1(5) . . . . ?
N2C C2C C3C C6C 59.0(6) . . . . ?
C5C C2C C3C C6C -63.3(6) . . . . ?
N2C C2C C3C C4C 179.9(4) . . . . ?
C5C C2C C3C C4C 57.6(6) . . . . ?
N2C C2C C3C C7C -61.7(5) . . . . ?
C5C C2C C3C C7C 176.0(5) . . . . ?
C1C N1C C10C C31C -162.8(5) . . . . ?
C1C N1C C10C C21C 80.9(7) . . . . ?
C1C N1C C10C C11C -44.4(7) . . . . ?
N1C C10C C11C C12C 136.5(5) . . . . ?
C31C C10C C11C C12C -108.3(6) . . . . ?
C21C C10C C11C C12C 12.9(8) . . . . ?
N1C C10C C11C C16C -43.6(6) . . . . ?
C31C C10C C11C C16C 71.6(6) . . . . ?
C21C C10C C11C C16C -167.2(5) . . . . ?
C16C C11C C12C C13C 0.5(9) . . . . ?
C10C C11C C12C C13C -179.5(5) . . . . ?
C11C C12C C13C C14C -0.3(10) . . . . ?
C12C C13C C14C C15C 0.4(10) . . . . ?
C13C C14C C15C C16C -0.7(9) . . . . ?
C14C C15C C16C C11C 0.9(8) . . . . ?
C12C C11C C16C C15C -0.8(8) . . . . ?
C10C C11C C16C C15C 179.2(5) . . . . ?
N1C C10C C21C C26C -10.9(7) . . . . ?
C31C C10C C21C C26C -125.9(5) . . . . ?
C11C C10C C21C C26C 111.3(6) . . . . ?
N1C C10C C21C C22C 167.1(5) . . . . ?
C31C C10C C21C C22C 52.1(6) . . . . ?
C11C C10C C21C C22C -70.7(6) . . . . ?
C26C C21C C22C C23C -0.8(8) . . . . ?
C10C C21C C22C C23C -178.9(5) . . . . ?
C21C C22C C23C C24C 0.0(9) . . . . ?
C22C C23C C24C C25C 1.1(9) . . . . ?
C23C C24C C25C C26C -1.5(10) . . . . ?
C22C C21C C26C C25C 0.5(8) . . . . ?
C10C C21C C26C C25C 178.5(5) . . . . ?
C24C C25C C26C C21C 0.7(9) . . . . ?
N1C C10C C31C C36C 124.3(5) . . . . ?
C21C C10C C31C C36C -117.3(6) . . . . ?
C11C C10C C31C C36C 7.4(7) . . . . ?
N1C C10C C31C C32C -58.2(6) . . . . ?
C21C C10C C31C C32C 60.3(6) . . . . ?
C11C C10C C31C C32C -175.1(5) . . . . ?
C36C C31C C32C C33C 0.2(8) . . . . ?
C10C C31C C32C C33C -177.4(5) . . . . ?
C31C C32C C33C C34C -0.8(9) . . . . ?
C32C C33C C34C C35C 0.9(10) . . . . ?
C33C C34C C35C C36C -0.4(10) . . . . ?
C32C C31C C36C C35C 0.3(9) . . . . ?
C10C C31C C36C C35C 177.8(5) . . . . ?
C34C C35C C36C C31C -0.1(10) . . . . ?
C2D N2D C1D N1D 167.9(5) . . . . ?
C2D N2D C1D S1D -12.5(8) . . . . ?
C10D N1D C1D N2D 6.2(8) . . . . ?
C10D N1D C1D S1D -173.4(4) . . . . ?
C1D N2D C2D C5D -96.8(7) . . . . ?
C1D N2D C2D C3D 135.8(5) . . . . ?
N2D C2D C3D C7D -65.6(6) . . . . ?
C5D C2D C3D C7D 171.6(6) . . . . ?
N2D C2D C3D C6D 56.1(6) . . . . ?
C5D C2D C3D C6D -66.6(7) . . . . ?
N2D C2D C3D C4D 175.8(4) . . . . ?
C5D C2D C3D C4D 53.1(7) . . . . ?
C1D N1D C10D C11D 49.6(7) . . . . ?
C1D N1D C10D C21D -77.5(7) . . . . ?
C1D N1D C10D C31D 168.0(5) . . . . ?
N1D C10D C11D C12D -140.1(5) . . . . ?
C21D C10D C11D C12D -15.2(8) . . . . ?
C31D C10D C11D C12D 105.4(6) . . . . ?
N1D C10D C11D C16D 41.3(7) . . . . ?
C21D C10D C11D C16D 166.1(5) . . . . ?
C31D C10D C11D C16D -73.2(6) . . . . ?
C16D C11D C12D C13D 0.6(9) . . . . ?
C10D C11D C12D C13D -178.1(5) . . . . ?
C11D C12D C13D C14D -0.6(10) . . . . ?
C12D C13D C14D C15D -0.1(10) . . . . ?
C13D C14D C15D C16D 0.9(10) . . . . ?
C14D C15D C16D C11D -1.0(9) . . . . ?
C12D C11D C16D C15D 0.3(9) . . . . ?
C10D C11D C16D C15D 179.0(5) . . . . ?
N1D C10D C21D C26D 10.2(7) . . . . ?
C11D C10D C21D C26D -113.3(6) . . . . ?
C31D C10D C21D C26D 123.6(5) . . . . ?
N1D C10D C21D C22D -164.8(5) . . . . ?
C11D C10D C21D C22D 71.7(6) . . . . ?
C31D C10D C21D C22D -51.3(6) . . . . ?
C26D C21D C22D C23D 1.6(8) . . . . ?
C10D C21D C22D C23D 176.8(5) . . . . ?
C21D C22D C23D C24D -0.9(9) . . . . ?
C22D C23D C24D C25D 0.5(9) . . . . ?
C23D C24D C25D C26D -0.7(9) . . . . ?
C22D C21D C26D C25D -1.8(8) . . . . ?
C10D C21D C26D C25D -176.8(5) . . . . ?
C24D C25D C26D C21D 1.4(9) . . . . ?
N1D C10D C31D C32D 60.8(6) . . . . ?
C11D C10D C31D C32D 177.7(5) . . . . ?
C21D C10D C31D C32D -56.8(6) . . . . ?
N1D C10D C31D C36D -123.2(5) . . . . ?
C11D C10D C31D C36D -6.4(7) . . . . ?
C21D C10D C31D C36D 119.1(5) . . . . ?
C36D C31D C32D C33D 1.8(8) . . . . ?
C10D C31D C32D C33D 177.9(5) . . . . ?
C31D C32D C33D C34D -0.9(9) . . . . ?
C32D C33D C34D C35D 0.9(9) . . . . ?
C33D C34D C35D C36D -1.7(10) . . . . ?
C34D C35D C36D C31D 2.6(9) . . . . ?
C32D C31D C36D C35D -2.6(8) . . . . ?
C10D C31D C36D C35D -178.5(5) . . . . ?
C11A C10A N1A H1A -126.9 . . . . ?
C21A C10A N1A H1A -7.4 . . . . ?
C31A C10A N1A H1A 107.6 . . . . ?
C1A N2A C2A H2AA 25.6 . . . . ?
C21B C10B N1B H1B -105.1 . . . . ?
C31B C10B N1B H1B 9.1 . . . . ?
C11B C10B N1B H1B 128.4 . . . . ?
C1B N2B C2B H2BA 32.1 . . . . ?
C11C C10C N1C H1C 135.0 . . . . ?
C21C C10C N1C H1C -99.7 . . . . ?
C31C C10C N1C H1C 16.5 . . . . ?
C1C N2C C2C H2CA 1.7 . . . . ?
C11D C10D N1D H1D -126.1 . . . . ?
C21D C10D N1D H1D 106.9 . . . . ?
C31D C10D N1D H1D -7.6 . . . . ?
C1D N2D C2D H2DA 18.9 . . . . ?

_refine_diff_density_max         0.303
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.041

####################################################################### 
# 
# 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_4a
_database_code_depnum_ccdc_archive 'CCDC 1921112'
loop_
_audit_author_name
_audit_author_address
'Agnieszka Czapik'
;Adam Mickiewicz University in Poznan
Poland
;
_audit_update_record             
;
2019-06-05 deposited with the CCDC.	2019-07-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H29 N3 S, 2(C H4 O)'
_chemical_formula_sum            'C28 H37 N3 O2 S'
_chemical_formula_weight         479.66

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.09166(8)
_cell_length_b                   13.89141(9)
_cell_length_c                   34.8221(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5365.35(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    3454
_cell_measurement_theta_min      3.7750
_cell_measurement_theta_max      75.7480

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_F_000             2064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.288
_shelx_estimated_absorpt_T_min   0.783
_shelx_estimated_absorpt_T_max   0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92841
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5357
_diffrn_reflns_number            25521
_diffrn_reflns_av_unetI/netI     0.0128
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         5.080
_diffrn_reflns_theta_max         70.073
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5085
_reflns_number_gt                5034
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.799
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

_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.
;

_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0124P)²+7.2018P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 2191 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.021(4)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         5085
_refine_ls_number_parameters     318
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0853
_refine_ls_wR_factor_gt          0.0852
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_restrained_S_all      1.161
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.67497(7) 0.36199(5) 0.34997(2) 0.03213(18) Uani 1 1 d . . . . .
O1 O 0.5532(3) 0.3065(3) 0.47695(9) 0.0636(9) Uani 1 1 d . . . . .
H1A H 0.490033 0.318363 0.464534 0.095 Uiso 1 1 calc R U . . .
N1 N 0.5344(2) 0.51023(17) 0.33683(7) 0.0277(5) Uani 1 1 d . . . . .
H1 H 0.604443 0.531569 0.330556 0.042 Uiso 1 1 d R U . . .
N2 N 0.4367(2) 0.37513(17) 0.36009(7) 0.0288(5) Uani 1 1 d . . . . .
H2 H 0.370815 0.406943 0.357221 0.043 Uiso 1 1 d R U . . .
N3 N 0.3468(3) 0.34444(19) 0.43665(8) 0.0333(6) Uani 1 1 d . . . . .
H3A H 0.357(4) 0.405(3) 0.4267(11) 0.050 Uiso 1 1 d . U . . .
H3B H 0.275(4) 0.344(3) 0.4515(12) 0.050 Uiso 1 1 d . U . . .
C1 C 0.5393(3) 0.4175(2) 0.34932(8) 0.0275(6) Uani 1 1 d . . . . .
C1A C 0.6472(4) 0.3626(4) 0.46286(13) 0.0710(13) Uani 1 1 d . . . . .
H1AA H 0.653826 0.353498 0.435028 0.107 Uiso 1 1 calc R U . . .
H1AB H 0.722834 0.343203 0.475178 0.107 Uiso 1 1 calc R U . . .
H1AC H 0.631109 0.430508 0.468433 0.107 Uiso 1 1 calc R U . . .
C2 C 0.4275(3) 0.2780(2) 0.37647(9) 0.0280(6) Uani 1 1 d . . . . .
H2A H 0.504229 0.263395 0.390399 0.034 Uiso 1 1 calc R U . . .
C3 C 0.3244(3) 0.2757(2) 0.40523(9) 0.0296(6) Uani 1 1 d . . . . .
H3 H 0.247566 0.293085 0.391928 0.036 Uiso 1 1 calc R U . . .
C4 C 0.3129(3) 0.1746(2) 0.42247(9) 0.0367(7) Uani 1 1 d . . . . .
H4A H 0.386190 0.159626 0.437541 0.044 Uiso 1 1 calc R U . . .
H4B H 0.242953 0.172841 0.440121 0.044 Uiso 1 1 calc R U . . .
C5 C 0.2964(3) 0.0990(2) 0.39128(11) 0.0418(8) Uani 1 1 d . . . . .
H5A H 0.293101 0.034323 0.403174 0.050 Uiso 1 1 calc R U . . .
H5B H 0.219020 0.110270 0.377840 0.050 Uiso 1 1 calc R U . . .
C6 C 0.3992(3) 0.1024(2) 0.36239(10) 0.0389(8) Uani 1 1 d . . . . .
H6A H 0.384232 0.054854 0.341740 0.047 Uiso 1 1 calc R U . . .
H6B H 0.475661 0.084989 0.375299 0.047 Uiso 1 1 calc R U . . .
C7 C 0.4101(3) 0.2027(2) 0.34504(9) 0.0347(7) Uani 1 1 d . . . . .
H7A H 0.336325 0.217690 0.330202 0.042 Uiso 1 1 calc R U . . .
H7B H 0.479553 0.204455 0.327192 0.042 Uiso 1 1 calc R U . . .
C10 C 0.4323(3) 0.5791(2) 0.33789(8) 0.0249(6) Uani 1 1 d . . . . .
C11 C 0.3743(3) 0.5769(2) 0.37828(8) 0.0260(6) Uani 1 1 d . . . . .
C12 C 0.2514(3) 0.5737(2) 0.38455(9) 0.0335(7) Uani 1 1 d . . . . .
H12 H 0.197791 0.567225 0.363441 0.040 Uiso 1 1 calc R U . . .
C13 C 0.2057(3) 0.5800(3) 0.42190(10) 0.0440(9) Uani 1 1 d . . . . .
H13 H 0.120999 0.579080 0.425922 0.053 Uiso 1 1 calc R U . . .
C14 C 0.2822(4) 0.5875(3) 0.45291(10) 0.0432(9) Uani 1 1 d . . . . .
H14 H 0.250574 0.591547 0.478212 0.052 Uiso 1 1 calc R U . . .
C15 C 0.4045(3) 0.5891(2) 0.44696(9) 0.0391(8) Uani 1 1 d . . . . .
H15 H 0.457866 0.594125 0.468189 0.047 Uiso 1 1 calc R U . . .
C16 C 0.4500(3) 0.5833(2) 0.41006(9) 0.0330(7) Uani 1 1 d . . . . .
H16 H 0.534812 0.583630 0.406325 0.040 Uiso 1 1 calc R U . . .
C21 C 0.4886(3) 0.6795(2) 0.33066(9) 0.0268(6) Uani 1 1 d . . . . .
C22 C 0.4634(3) 0.7582(2) 0.35388(10) 0.0339(7) Uani 1 1 d . . . . .
H22 H 0.412677 0.750726 0.375656 0.041 Uiso 1 1 calc R U . . .
C23 C 0.5124(3) 0.8480(2) 0.34534(10) 0.0384(8) Uani 1 1 d . . . . .
H23 H 0.494891 0.901415 0.361452 0.046 Uiso 1 1 calc R U . . .
C24 C 0.5856(3) 0.8603(2) 0.31390(9) 0.0363(7) Uani 1 1 d . . . . .
H24 H 0.619417 0.921672 0.308416 0.044 Uiso 1 1 calc R U . . .
C25 C 0.6097(3) 0.7826(2) 0.29032(10) 0.0366(7) Uani 1 1 d . . . . .
H25 H 0.659801 0.790710 0.268432 0.044 Uiso 1 1 calc R U . . .
C26 C 0.5612(3) 0.6932(2) 0.29838(9) 0.0321(7) Uani 1 1 d . . . . .
H26 H 0.577519 0.640475 0.281787 0.039 Uiso 1 1 calc R U . . .
C31 C 0.3446(3) 0.5605(2) 0.30448(8) 0.0266(6) Uani 1 1 d . . . . .
C32 C 0.2517(3) 0.6257(2) 0.29728(9) 0.0328(7) Uani 1 1 d . . . . .
H32 H 0.241699 0.679888 0.313619 0.039 Uiso 1 1 calc R U . . .
C33 C 0.1739(3) 0.6125(2) 0.26668(9) 0.0412(8) Uani 1 1 d . . . . .
H33 H 0.110481 0.657158 0.262335 0.049 Uiso 1 1 calc R U . . .
C34 C 0.1882(4) 0.5346(3) 0.24239(9) 0.0458(9) Uani 1 1 d . . . . .
H34 H 0.134031 0.525269 0.221580 0.055 Uiso 1 1 calc R U . . .
C35 C 0.2809(3) 0.4708(3) 0.24844(10) 0.0412(9) Uani 1 1 d . . . . .
H35 H 0.291714 0.417971 0.231453 0.049 Uiso 1 1 calc R U . . .
C36 C 0.3592(3) 0.4831(2) 0.27930(9) 0.0324(7) Uani 1 1 d . . . . .
H36 H 0.422906 0.438489 0.283271 0.039 Uiso 1 1 calc R U . . .
O2 O 0.5995(3) 0.1630(3) 0.52556(11) 0.0786(11) Uani 1 1 d . . . . .
H2B H 0.584843 0.210969 0.511620 0.118 Uiso 1 1 calc R U . . .
C2A C 0.4955(5) 0.1288(5) 0.54029(18) 0.0915(19) Uani 1 1 d . . . . .
H2AA H 0.455738 0.087609 0.521254 0.137 Uiso 1 1 calc R U . . .
H2AB H 0.442374 0.182668 0.546865 0.137 Uiso 1 1 calc R U . . .
H2AC H 0.512805 0.091110 0.563441 0.137 Uiso 1 1 calc R U . . .


_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 C1 1.691(3) . ?
O1 C1A 1.391(5) . ?
O1 H1A 0.8400 . ?
N1 C1 1.360(4) . ?
N1 C10 1.482(3) . ?
N1 H1 0.8602 . ?
N2 C1 1.335(4) . ?
N2 C2 1.468(4) . ?
N2 H2 0.8600 . ?
N3 C3 1.473(4) . ?
N3 H3A 0.92(4) . ?
N3 H3B 0.95(4) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2 C3 1.520(4) . ?
C2 C7 1.527(4) . ?
C2 H2A 1.0000 . ?
C3 C4 1.533(4) . ?
C3 H3 1.0000 . ?
C4 C5 1.522(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.521(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.524(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C10 C31 1.539(4) . ?
C10 C11 1.547(4) . ?
C10 C21 1.548(4) . ?
C11 C12 1.381(4) . ?
C11 C16 1.392(4) . ?
C12 C13 1.399(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.372(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.388(4) . ?
C21 C26 1.396(4) . ?
C22 C23 1.393(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.374(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.395(4) . ?
C31 C36 1.397(4) . ?
C32 C33 1.383(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.375(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.392(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O2 C2A 1.350(6) . ?
O2 H2B 0.8400 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1A O1 H1A 109.5 . . ?
C1 N1 C10 129.3(3) . . ?
C1 N1 H1 111.8 . . ?
C10 N1 H1 118.3 . . ?
C1 N2 C2 125.0(2) . . ?
C1 N2 H2 117.7 . . ?
C2 N2 H2 117.3 . . ?
C3 N3 H3A 110(2) . . ?
C3 N3 H3B 105(2) . . ?
H3A N3 H3B 108(4) . . ?
N2 C1 N1 118.2(3) . . ?
N2 C1 S1 123.6(2) . . ?
N1 C1 S1 118.1(2) . . ?
O1 C1A H1AA 109.5 . . ?
O1 C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
O1 C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
N2 C2 C3 109.1(2) . . ?
N2 C2 C7 111.1(2) . . ?
C3 C2 C7 111.3(3) . . ?
N2 C2 H2A 108.4 . . ?
C3 C2 H2A 108.4 . . ?
C7 C2 H2A 108.4 . . ?
N3 C3 C2 110.4(3) . . ?
N3 C3 C4 108.5(2) . . ?
C2 C3 C4 109.9(3) . . ?
N3 C3 H3 109.3 . . ?
C2 C3 H3 109.3 . . ?
C4 C3 H3 109.3 . . ?
C5 C4 C3 111.3(3) . . ?
C5 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C6 C5 C4 111.1(3) . . ?
C6 C5 H5A 109.4 . . ?
C4 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C5 C6 C7 110.5(3) . . ?
C5 C6 H6A 109.6 . . ?
C7 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
C7 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C6 C7 C2 110.6(3) . . ?
C6 C7 H7A 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N1 C10 C31 110.8(2) . . ?
N1 C10 C11 109.1(2) . . ?
C31 C10 C11 114.9(2) . . ?
N1 C10 C21 105.7(2) . . ?
C31 C10 C21 106.5(2) . . ?
C11 C10 C21 109.5(2) . . ?
C12 C11 C16 118.1(3) . . ?
C12 C11 C10 123.7(3) . . ?
C16 C11 C10 118.1(3) . . ?
C11 C12 C13 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 120.7(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C13 119.4(3) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 120.0(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 121.5(3) . . ?
C15 C16 H16 119.2 . . ?
C11 C16 H16 119.2 . . ?
C22 C21 C26 118.6(3) . . ?
C22 C21 C10 122.2(3) . . ?
C26 C21 C10 119.1(3) . . ?
C21 C22 C23 120.2(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 120.8(3) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 119.3(3) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C26 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 120.7(3) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C32 C31 C36 118.2(3) . . ?
C32 C31 C10 119.6(3) . . ?
C36 C31 C10 122.1(3) . . ?
C33 C32 C31 120.9(3) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C34 C33 C32 120.2(3) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 119.8(3) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.4(3) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 120.5(3) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C2A O2 H2B 109.5 . . ?
O2 C2A H2AA 109.5 . . ?
O2 C2A H2AB 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
O2 C2A H2AC 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N2 C1 N1 -176.0(3) . . . . ?
C2 N2 C1 S1 4.6(4) . . . . ?
C10 N1 C1 N2 9.1(5) . . . . ?
C10 N1 C1 S1 -171.4(2) . . . . ?
C1 N2 C2 C3 146.8(3) . . . . ?
C1 N2 C2 C7 -90.2(4) . . . . ?
N2 C2 C3 N3 -60.7(3) . . . . ?
C7 C2 C3 N3 176.3(2) . . . . ?
N2 C2 C3 C4 179.6(3) . . . . ?
C7 C2 C3 C4 56.7(3) . . . . ?
N3 C3 C4 C5 -176.9(3) . . . . ?
C2 C3 C4 C5 -56.1(4) . . . . ?
C3 C4 C5 C6 56.4(4) . . . . ?
C4 C5 C6 C7 -56.4(4) . . . . ?
C5 C6 C7 C2 56.7(4) . . . . ?
N2 C2 C7 C6 -179.3(3) . . . . ?
C3 C2 C7 C6 -57.5(4) . . . . ?
C1 N1 C10 C31 -80.6(4) . . . . ?
C1 N1 C10 C11 46.8(4) . . . . ?
C1 N1 C10 C21 164.4(3) . . . . ?
N1 C10 C11 C12 -134.9(3) . . . . ?
C31 C10 C11 C12 -9.8(4) . . . . ?
C21 C10 C11 C12 109.9(3) . . . . ?
N1 C10 C11 C16 48.4(3) . . . . ?
C31 C10 C11 C16 173.5(3) . . . . ?
C21 C10 C11 C16 -66.8(3) . . . . ?
C16 C11 C12 C13 2.1(5) . . . . ?
C10 C11 C12 C13 -174.7(3) . . . . ?
C11 C12 C13 C14 -1.3(6) . . . . ?
C12 C13 C14 C15 0.2(6) . . . . ?
C13 C14 C15 C16 0.1(6) . . . . ?
C14 C15 C16 C11 0.8(5) . . . . ?
C12 C11 C16 C15 -1.8(5) . . . . ?
C10 C11 C16 C15 175.1(3) . . . . ?
N1 C10 C21 C22 -130.8(3) . . . . ?
C31 C10 C21 C22 111.3(3) . . . . ?
C11 C10 C21 C22 -13.5(4) . . . . ?
N1 C10 C21 C26 53.2(3) . . . . ?
C31 C10 C21 C26 -64.7(3) . . . . ?
C11 C10 C21 C26 170.6(3) . . . . ?
C26 C21 C22 C23 -1.4(5) . . . . ?
C10 C21 C22 C23 -177.4(3) . . . . ?
C21 C22 C23 C24 0.2(5) . . . . ?
C22 C23 C24 C25 0.7(5) . . . . ?
C23 C24 C25 C26 -0.4(5) . . . . ?
C24 C25 C26 C21 -0.8(5) . . . . ?
C22 C21 C26 C25 1.7(5) . . . . ?
C10 C21 C26 C25 177.8(3) . . . . ?
N1 C10 C31 C32 -171.2(3) . . . . ?
C11 C10 C31 C32 64.6(3) . . . . ?
C21 C10 C31 C32 -56.8(3) . . . . ?
N1 C10 C31 C36 4.6(4) . . . . ?
C11 C10 C31 C36 -119.6(3) . . . . ?
C21 C10 C31 C36 119.0(3) . . . . ?
C36 C31 C32 C33 1.8(5) . . . . ?
C10 C31 C32 C33 177.8(3) . . . . ?
C31 C32 C33 C34 -0.8(5) . . . . ?
C32 C33 C34 C35 -0.8(5) . . . . ?
C33 C34 C35 C36 1.2(5) . . . . ?
C34 C35 C36 C31 -0.1(5) . . . . ?
C32 C31 C36 C35 -1.4(4) . . . . ?
C10 C31 C36 C35 -177.3(3) . . . . ?
C31 C10 N1 H1 109.1 . . . . ?
C21 C10 N1 H1 -5.8 . . . . ?
C11 C10 N1 H1 -123.4 . . . . ?
C1 N2 C2 H2A 28.9 . . . . ?

_refine_diff_density_max         0.194
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.040

####################################################################### 
# 
# 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_4b
_database_code_depnum_ccdc_archive 'CCDC 1921113'
loop_
_audit_author_name
_audit_author_address
'Agnieszka Czapik'
;Adam Mickiewicz University in Poznan
Poland
;
_audit_update_record             
;
2019-06-05 deposited with the CCDC.	2019-07-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H44 N4 S2'
_chemical_formula_sum            'C46 H44 N4 S2'
_chemical_formula_weight         716.97

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.16773(5)
_cell_length_b                   14.33308(8)
_cell_length_c                   15.08193(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.0927(5)
_cell_angle_gamma                90
_cell_volume                     1922.146(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    27807
_cell_measurement_theta_min      3.0140
_cell_measurement_theta_max      76.4270

_exptl_crystal_description       plank
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_F_000             760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.540
_shelx_estimated_absorpt_T_min   0.615
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79156
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5357
_diffrn_reflns_number            31439
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.974
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             6960
_reflns_number_gt                6854
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.899
_reflns_Friedel_fraction_max     0.980
_reflns_Friedel_fraction_full    0.981

_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.
;

_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0427P)²+0.3431P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3186 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(7)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         6960
_refine_ls_number_parameters     469
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0685
_refine_ls_wR_factor_gt          0.0677
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.45514(6) 0.39285(4) 0.17246(3) 0.02949(13) Uani 1 1 d . . . . .
S2 S 1.04070(5) 0.57531(4) 0.34212(3) 0.02279(11) Uani 1 1 d . . . . .
N1 N 0.47083(19) 0.36276(13) 0.34643(12) 0.0226(4) Uani 1 1 d . . . . .
H1 H 0.376653 0.374792 0.326358 0.034 Uiso 1 1 d R U . . .
N2 N 0.69150(19) 0.33655(13) 0.30147(12) 0.0233(4) Uani 1 1 d . . . . .
H2 H 0.733218 0.323421 0.357549 0.035 Uiso 1 1 d R U . . .
N3 N 0.81993(19) 0.65263(12) 0.22301(11) 0.0208(3) Uani 1 1 d . . . . .
H3 H 0.867342 0.699874 0.251352 0.031 Uiso 1 1 d R U . . .
N4 N 0.82049(19) 0.48965(13) 0.22034(12) 0.0224(4) Uani 1 1 d . . . . .
H4 H 0.736014 0.493077 0.180259 0.034 Uiso 1 1 d R U . . .
C1 C 0.5458(2) 0.36128(15) 0.27900(14) 0.0223(4) Uani 1 1 d . . . . .
C2 C 0.7828(2) 0.32069(15) 0.23632(14) 0.0223(4) Uani 1 1 d . . . . .
H2A H 0.716308 0.318368 0.174713 0.027 Uiso 1 1 calc R U . . .
C3 C 0.8966(2) 0.39939(15) 0.23956(13) 0.0212(4) Uani 1 1 d . . . . .
H3A H 0.962174 0.401692 0.301450 0.025 Uiso 1 1 calc R U . . .
C4 C 0.9948(2) 0.38029(16) 0.17264(15) 0.0283(5) Uani 1 1 d . . . . .
H4A H 0.932490 0.379910 0.110628 0.034 Uiso 1 1 calc R U . . .
H4B H 1.068589 0.429694 0.177263 0.034 Uiso 1 1 calc R U . . .
C5 C 1.0752(3) 0.28669(17) 0.19328(17) 0.0326(5) Uani 1 1 d . . . . .
H5A H 1.144141 0.288987 0.253273 0.039 Uiso 1 1 calc R U . . .
H5B H 1.133307 0.274750 0.148655 0.039 Uiso 1 1 calc R U . . .
C6 C 0.9625(3) 0.20761(17) 0.19059(17) 0.0310(5) Uani 1 1 d . . . . .
H6A H 1.016153 0.149402 0.207132 0.037 Uiso 1 1 calc R U . . .
H6B H 0.899908 0.201240 0.128983 0.037 Uiso 1 1 calc R U . . .
C7 C 0.8632(3) 0.22689(15) 0.25652(16) 0.0288(5) Uani 1 1 d . . . . .
H7A H 0.789134 0.177555 0.251309 0.035 Uiso 1 1 calc R U . . .
H7B H 0.924690 0.226881 0.318739 0.035 Uiso 1 1 calc R U . . .
C8 C 0.8829(2) 0.56969(16) 0.25509(13) 0.0197(4) Uani 1 1 d . . . . .
C10 C 0.5070(2) 0.30853(15) 0.43315(13) 0.0214(4) Uani 1 1 d . . . . .
C11 C 0.5563(2) 0.20963(15) 0.41199(13) 0.0217(4) Uani 1 1 d . . . . .
C12 C 0.4576(2) 0.15879(17) 0.34365(15) 0.0273(4) Uani 1 1 d . . . . .
H12 H 0.368606 0.186285 0.311356 0.033 Uiso 1 1 calc R U . . .
C13 C 0.4905(3) 0.06843(18) 0.32344(15) 0.0307(5) Uani 1 1 d . . . . .
H13 H 0.423209 0.035279 0.278300 0.037 Uiso 1 1 calc R U . . .
C14 C 0.6242(3) 0.02688(17) 0.37056(16) 0.0312(5) Uani 1 1 d . . . . .
H14 H 0.645501 -0.034561 0.358419 0.037 Uiso 1 1 calc R U . . .
C15 C 0.7244(2) 0.07781(18) 0.43536(15) 0.0297(4) Uani 1 1 d . . . . .
H15 H 0.815621 0.051180 0.465286 0.036 Uiso 1 1 calc R U . . .
C16 C 0.6912(2) 0.16859(16) 0.45670(14) 0.0246(4) Uani 1 1 d . . . . .
H16 H 0.759672 0.201841 0.501092 0.030 Uiso 1 1 calc R U . . .
C21 C 0.6256(2) 0.36010(15) 0.50754(14) 0.0225(4) Uani 1 1 d . . . . .
C22 C 0.6647(3) 0.32436(17) 0.59665(16) 0.0300(5) Uani 1 1 d . . . . .
H22 H 0.616866 0.271133 0.610769 0.036 Uiso 1 1 calc R U . . .
C23 C 0.7738(3) 0.36752(18) 0.66397(16) 0.0349(5) Uani 1 1 d . . . . .
H23 H 0.799489 0.342673 0.722687 0.042 Uiso 1 1 calc R U . . .
C24 C 0.8449(3) 0.44726(18) 0.64443(17) 0.0349(5) Uani 1 1 d . . . . .
H24 H 0.919145 0.475570 0.689482 0.042 Uiso 1 1 calc R U . . .
C25 C 0.8047(3) 0.48439(17) 0.55780(17) 0.0320(5) Uani 1 1 d . . . . .
H25 H 0.851036 0.538615 0.544621 0.038 Uiso 1 1 calc R U . . .
C26 C 0.6952(2) 0.44136(16) 0.48954(15) 0.0260(4) Uani 1 1 d . . . . .
H26 H 0.668515 0.467458 0.431372 0.031 Uiso 1 1 calc R U . . .
C31 C 0.3606(2) 0.30040(15) 0.46650(13) 0.0215(4) Uani 1 1 d . . . . .
C32 C 0.2547(2) 0.37165(15) 0.45283(14) 0.0235(4) Uani 1 1 d . . . . .
H32 H 0.270114 0.425138 0.421409 0.028 Uiso 1 1 calc R U . . .
C33 C 0.1257(2) 0.36395(16) 0.48558(14) 0.0257(4) Uani 1 1 d . . . . .
H33 H 0.054681 0.411563 0.474564 0.031 Uiso 1 1 calc R U . . .
C34 C 0.1026(2) 0.28599(17) 0.53437(14) 0.0270(4) Uani 1 1 d . . . . .
H34 H 0.017182 0.281272 0.557001 0.032 Uiso 1 1 calc R U . . .
C35 C 0.2084(3) 0.21492(17) 0.54916(15) 0.0292(5) Uani 1 1 d . . . . .
H35 H 0.193852 0.162367 0.582159 0.035 Uiso 1 1 calc R U . . .
C36 C 0.3350(3) 0.22149(16) 0.51532(15) 0.0271(4) Uani 1 1 d . . . . .
H36 H 0.404225 0.172851 0.525074 0.033 Uiso 1 1 calc R U . . .
C40 C 0.7015(2) 0.67847(15) 0.13985(13) 0.0210(4) Uani 1 1 d . . . . .
C41 C 0.7186(2) 0.61543(15) 0.06054(13) 0.0217(4) Uani 1 1 d . . . . .
C42 C 0.8575(2) 0.61305(17) 0.03776(15) 0.0280(5) Uani 1 1 d . . . . .
H42 H 0.934857 0.651854 0.068262 0.034 Uiso 1 1 calc R U . . .
C43 C 0.8812(3) 0.55384(18) -0.02942(16) 0.0338(5) Uani 1 1 d . . . . .
H43 H 0.974024 0.553422 -0.044035 0.041 Uiso 1 1 calc R U . . .
C44 C 0.7677(3) 0.4948(2) -0.07548(16) 0.0385(6) Uani 1 1 d . . . . .
H44 H 0.784121 0.454838 -0.120630 0.046 Uiso 1 1 calc R U . . .
C45 C 0.6298(3) 0.49633(19) -0.05328(17) 0.0367(5) Uani 1 1 d . . . . .
H45 H 0.553211 0.456819 -0.083454 0.044 Uiso 1 1 calc R U . . .
C46 C 0.6050(2) 0.55666(16) 0.01397(15) 0.0278(5) Uani 1 1 d . . . . .
H46 H 0.511589 0.557615 0.027831 0.033 Uiso 1 1 calc R U . . .
C51 C 0.5438(2) 0.67283(15) 0.15751(14) 0.0226(4) Uani 1 1 d . . . . .
C52 C 0.5165(2) 0.63025(16) 0.23424(15) 0.0275(5) Uani 1 1 d . . . . .
H52 H 0.595791 0.603422 0.277097 0.033 Uiso 1 1 calc R U . . .
C53 C 0.3718(3) 0.62708(18) 0.24806(16) 0.0319(5) Uani 1 1 d . . . . .
H53 H 0.354749 0.597858 0.299659 0.038 Uiso 1 1 calc R U . . .
C54 C 0.2531(3) 0.66758(19) 0.18473(17) 0.0353(5) Uani 1 1 d . . . . .
H54 H 0.156398 0.665764 0.193857 0.042 Uiso 1 1 calc R U . . .
C55 C 0.2792(3) 0.7105(2) 0.10825(17) 0.0363(5) Uani 1 1 d . . . . .
H55 H 0.199705 0.737600 0.065790 0.044 Uiso 1 1 calc R U . . .
C56 C 0.4231(2) 0.71360(18) 0.09412(15) 0.0299(5) Uani 1 1 d . . . . .
H56 H 0.439594 0.742850 0.042379 0.036 Uiso 1 1 calc R U . . .
C61 C 0.7330(2) 0.78251(15) 0.12463(14) 0.0215(4) Uani 1 1 d . . . . .
C62 C 0.7407(2) 0.84463(16) 0.19719(15) 0.0254(4) Uani 1 1 d . . . . .
H62 H 0.727804 0.822402 0.252707 0.030 Uiso 1 1 calc R U . . .
C63 C 0.7673(3) 0.93877(16) 0.18749(16) 0.0294(5) Uani 1 1 d . . . . .
H63 H 0.773893 0.979071 0.236641 0.035 Uiso 1 1 calc R U . . .
C64 C 0.7841(2) 0.97297(16) 0.10450(16) 0.0297(5) Uani 1 1 d . . . . .
H64 H 0.801688 1.036177 0.097778 0.036 Uiso 1 1 calc R U . . .
C65 C 0.7747(2) 0.91254(17) 0.03180(15) 0.0300(5) Uani 1 1 d . . . . .
H65 H 0.786023 0.935251 -0.023886 0.036 Uiso 1 1 calc R U . . .
C66 C 0.7482(2) 0.81784(16) 0.04158(15) 0.0263(4) Uani 1 1 d . . . . .
H66 H 0.740599 0.777919 -0.007946 0.032 Uiso 1 1 calc R U . . .


_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 C1 1.681(2) . ?
S2 C8 1.7019(19) . ?
N1 C1 1.359(3) . ?
N1 C10 1.488(3) . ?
N1 H1 0.8600 . ?
N2 C1 1.343(3) . ?
N2 C2 1.456(3) . ?
N2 H2 0.8600 . ?
N3 C8 1.358(3) . ?
N3 C40 1.492(2) . ?
N3 H3 0.8600 . ?
N4 C8 1.331(3) . ?
N4 C3 1.465(3) . ?
N4 H4 0.8600 . ?
C2 C7 1.528(3) . ?
C2 C3 1.529(3) . ?
C2 H2A 0.9800 . ?
C3 C4 1.532(3) . ?
C3 H3A 0.9800 . ?
C4 C5 1.526(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.528(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.528(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C10 C11 1.545(3) . ?
C10 C21 1.547(3) . ?
C10 C31 1.548(3) . ?
C11 C16 1.387(3) . ?
C11 C12 1.399(3) . ?
C12 C13 1.381(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.392(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.377(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.392(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C21 C26 1.386(3) . ?
C21 C22 1.401(3) . ?
C22 C23 1.386(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.382(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.375(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.395(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C31 C32 1.390(3) . ?
C31 C36 1.400(3) . ?
C32 C33 1.392(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.382(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.386(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.381(3) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C40 C51 1.535(3) . ?
C40 C41 1.537(3) . ?
C40 C61 1.547(3) . ?
C41 C46 1.390(3) . ?
C41 C42 1.398(3) . ?
C42 C43 1.379(3) . ?
C42 H42 0.9300 . ?
C43 C44 1.388(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.385(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.393(3) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C51 C52 1.384(3) . ?
C51 C56 1.401(3) . ?
C52 C53 1.393(3) . ?
C52 H52 0.9300 . ?
C53 C54 1.388(4) . ?
C53 H53 0.9300 . ?
C54 C55 1.379(4) . ?
C54 H54 0.9300 . ?
C55 C56 1.388(3) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C61 C66 1.389(3) . ?
C61 C62 1.399(3) . ?
C62 C63 1.385(3) . ?
C62 H62 0.9300 . ?
C63 C64 1.387(3) . ?
C63 H63 0.9300 . ?
C64 C65 1.383(3) . ?
C64 H64 0.9300 . ?
C65 C66 1.393(3) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?

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
C1 N1 C10 127.21(17) . . ?
C1 N1 H1 112.8 . . ?
C10 N1 H1 113.8 . . ?
C1 N2 C2 124.82(18) . . ?
C1 N2 H2 118.9 . . ?
C2 N2 H2 116.0 . . ?
C8 N3 C40 132.53(17) . . ?
C8 N3 H3 113.1 . . ?
C40 N3 H3 113.5 . . ?
C8 N4 C3 123.00(16) . . ?
C8 N4 H4 117.0 . . ?
C3 N4 H4 119.6 . . ?
N2 C1 N1 117.92(18) . . ?
N2 C1 S1 122.82(16) . . ?
N1 C1 S1 119.23(15) . . ?
N2 C2 C7 109.36(17) . . ?
N2 C2 C3 111.30(17) . . ?
C7 C2 C3 110.55(17) . . ?
N2 C2 H2A 108.5 . . ?
C7 C2 H2A 108.5 . . ?
C3 C2 H2A 108.5 . . ?
N4 C3 C2 110.91(16) . . ?
N4 C3 C4 110.82(17) . . ?
C2 C3 C4 110.66(17) . . ?
N4 C3 H3A 108.1 . . ?
C2 C3 H3A 108.1 . . ?
C4 C3 H3A 108.1 . . ?
C5 C4 C3 110.78(18) . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C4 C5 C6 110.91(19) . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.0 . . ?
C5 C6 C7 110.79(19) . . ?
C5 C6 H6A 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C2 C7 C6 111.35(18) . . ?
C2 C7 H7A 109.4 . . ?
C6 C7 H7A 109.4 . . ?
C2 C7 H7B 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N4 C8 N3 120.61(17) . . ?
N4 C8 S2 123.20(16) . . ?
N3 C8 S2 116.17(16) . . ?
N1 C10 C11 108.15(16) . . ?
N1 C10 C21 110.77(17) . . ?
C11 C10 C21 113.50(16) . . ?
N1 C10 C31 107.47(16) . . ?
C11 C10 C31 108.57(16) . . ?
C21 C10 C31 108.19(16) . . ?
C16 C11 C12 118.5(2) . . ?
C16 C11 C10 124.06(18) . . ?
C12 C11 C10 117.44(18) . . ?
C13 C12 C11 121.0(2) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 120.1(2) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 119.2(2) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 120.9(2) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C11 C16 C15 120.2(2) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C26 C21 C22 118.2(2) . . ?
C26 C21 C10 122.35(19) . . ?
C22 C21 C10 119.43(19) . . ?
C23 C22 C21 120.7(2) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 119.4(2) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 120.5(2) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 120.7(2) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C32 C31 C36 118.10(19) . . ?
C32 C31 C10 121.75(19) . . ?
C36 C31 C10 120.10(19) . . ?
C31 C32 C33 120.81(19) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 120.4(2) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.20(19) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C36 C35 C34 120.6(2) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C31 120.9(2) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
N3 C40 C51 111.39(16) . . ?
N3 C40 C41 108.47(16) . . ?
C51 C40 C41 112.52(17) . . ?
N3 C40 C61 103.87(16) . . ?
C51 C40 C61 107.14(16) . . ?
C41 C40 C61 113.14(17) . . ?
C46 C41 C42 118.4(2) . . ?
C46 C41 C40 122.94(19) . . ?
C42 C41 C40 118.51(19) . . ?
C43 C42 C41 120.7(2) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C42 C43 C44 120.7(2) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C45 C44 C43 119.1(2) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C44 C45 C46 120.4(2) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 120.6(2) . . ?
C41 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C52 C51 C56 118.8(2) . . ?
C52 C51 C40 122.53(19) . . ?
C56 C51 C40 118.68(19) . . ?
C51 C52 C53 120.8(2) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 H52 119.6 . . ?
C54 C53 C52 119.9(2) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C55 C54 C53 119.7(2) . . ?
C55 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
C54 C55 C56 120.5(2) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 H55 119.7 . . ?
C55 C56 C51 120.3(2) . . ?
C55 C56 H56 119.9 . . ?
C51 C56 H56 119.9 . . ?
C66 C61 C62 118.4(2) . . ?
C66 C61 C40 123.28(19) . . ?
C62 C61 C40 118.24(18) . . ?
C63 C62 C61 120.9(2) . . ?
C63 C62 H62 119.5 . . ?
C61 C62 H62 119.5 . . ?
C62 C63 C64 120.0(2) . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 C64 C63 119.6(2) . . ?
C65 C64 H64 120.2 . . ?
C63 C64 H64 120.2 . . ?
C64 C65 C66 120.3(2) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C61 C66 C65 120.6(2) . . ?
C61 C66 H66 119.7 . . ?
C65 C66 H66 119.7 . . ?

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
C2 N2 C1 N1 172.33(18) . . . . ?
C2 N2 C1 S1 -9.3(3) . . . . ?
C10 N1 C1 N2 -25.0(3) . . . . ?
C10 N1 C1 S1 156.59(16) . . . . ?
C1 N2 C2 C7 -129.7(2) . . . . ?
C1 N2 C2 C3 107.9(2) . . . . ?
C8 N4 C3 C2 150.01(18) . . . . ?
C8 N4 C3 C4 -86.7(2) . . . . ?
N2 C2 C3 N4 -58.2(2) . . . . ?
C7 C2 C3 N4 -179.95(17) . . . . ?
N2 C2 C3 C4 178.37(17) . . . . ?
C7 C2 C3 C4 56.6(2) . . . . ?
N4 C3 C4 C5 179.47(17) . . . . ?
C2 C3 C4 C5 -57.1(2) . . . . ?
C3 C4 C5 C6 56.8(2) . . . . ?
C4 C5 C6 C7 -56.1(3) . . . . ?
N2 C2 C7 C6 -179.22(18) . . . . ?
C3 C2 C7 C6 -56.3(2) . . . . ?
C5 C6 C7 C2 56.0(3) . . . . ?
C3 N4 C8 N3 168.32(18) . . . . ?
C3 N4 C8 S2 -13.1(3) . . . . ?
C40 N3 C8 N4 -13.6(3) . . . . ?
C40 N3 C8 S2 167.74(16) . . . . ?
C1 N1 C10 C11 -39.5(3) . . . . ?
C1 N1 C10 C21 85.5(2) . . . . ?
C1 N1 C10 C31 -156.52(19) . . . . ?
N1 C10 C11 C16 125.4(2) . . . . ?
C21 C10 C11 C16 2.0(3) . . . . ?
C31 C10 C11 C16 -118.3(2) . . . . ?
N1 C10 C11 C12 -54.9(2) . . . . ?
C21 C10 C11 C12 -178.24(18) . . . . ?
C31 C10 C11 C12 61.4(2) . . . . ?
C16 C11 C12 C13 2.6(3) . . . . ?
C10 C11 C12 C13 -177.15(19) . . . . ?
C11 C12 C13 C14 -0.7(3) . . . . ?
C12 C13 C14 C15 -1.8(3) . . . . ?
C13 C14 C15 C16 2.5(3) . . . . ?
C12 C11 C16 C15 -1.9(3) . . . . ?
C10 C11 C16 C15 177.84(19) . . . . ?
C14 C15 C16 C11 -0.7(3) . . . . ?
N1 C10 C21 C26 -5.4(3) . . . . ?
C11 C10 C21 C26 116.5(2) . . . . ?
C31 C10 C21 C26 -123.0(2) . . . . ?
N1 C10 C21 C22 174.32(19) . . . . ?
C11 C10 C21 C22 -63.8(2) . . . . ?
C31 C10 C21 C22 56.8(2) . . . . ?
C26 C21 C22 C23 -2.2(3) . . . . ?
C10 C21 C22 C23 178.0(2) . . . . ?
C21 C22 C23 C24 0.7(4) . . . . ?
C22 C23 C24 C25 1.0(4) . . . . ?
C23 C24 C25 C26 -1.1(4) . . . . ?
C22 C21 C26 C25 2.1(3) . . . . ?
C10 C21 C26 C25 -178.2(2) . . . . ?
C24 C25 C26 C21 -0.5(3) . . . . ?
N1 C10 C31 C32 -34.3(2) . . . . ?
C11 C10 C31 C32 -151.05(18) . . . . ?
C21 C10 C31 C32 85.4(2) . . . . ?
N1 C10 C31 C36 148.51(19) . . . . ?
C11 C10 C31 C36 31.8(2) . . . . ?
C21 C10 C31 C36 -91.8(2) . . . . ?
C36 C31 C32 C33 -1.0(3) . . . . ?
C10 C31 C32 C33 -178.24(18) . . . . ?
C31 C32 C33 C34 1.6(3) . . . . ?
C32 C33 C34 C35 -0.9(3) . . . . ?
C33 C34 C35 C36 -0.3(3) . . . . ?
C34 C35 C36 C31 0.9(3) . . . . ?
C32 C31 C36 C35 -0.2(3) . . . . ?
C10 C31 C36 C35 177.06(19) . . . . ?
C8 N3 C40 C51 88.5(2) . . . . ?
C8 N3 C40 C41 -35.8(3) . . . . ?
C8 N3 C40 C61 -156.45(19) . . . . ?
N3 C40 C41 C46 120.5(2) . . . . ?
C51 C40 C41 C46 -3.1(3) . . . . ?
C61 C40 C41 C46 -124.8(2) . . . . ?
N3 C40 C41 C42 -55.6(2) . . . . ?
C51 C40 C41 C42 -179.30(19) . . . . ?
C61 C40 C41 C42 59.1(2) . . . . ?
C46 C41 C42 C43 0.1(3) . . . . ?
C40 C41 C42 C43 176.4(2) . . . . ?
C41 C42 C43 C44 -0.4(4) . . . . ?
C42 C43 C44 C45 0.2(4) . . . . ?
C43 C44 C45 C46 0.4(4) . . . . ?
C42 C41 C46 C45 0.5(3) . . . . ?
C40 C41 C46 C45 -175.6(2) . . . . ?
C44 C45 C46 C41 -0.8(4) . . . . ?
N3 C40 C51 C52 -12.6(3) . . . . ?
C41 C40 C51 C52 109.4(2) . . . . ?
C61 C40 C51 C52 -125.6(2) . . . . ?
N3 C40 C51 C56 166.39(19) . . . . ?
C41 C40 C51 C56 -71.6(2) . . . . ?
C61 C40 C51 C56 53.4(2) . . . . ?
C56 C51 C52 C53 0.6(3) . . . . ?
C40 C51 C52 C53 179.6(2) . . . . ?
C51 C52 C53 C54 -0.5(4) . . . . ?
C52 C53 C54 C55 0.2(4) . . . . ?
C53 C54 C55 C56 0.0(4) . . . . ?
C54 C55 C56 C51 0.1(4) . . . . ?
C52 C51 C56 C55 -0.4(3) . . . . ?
C40 C51 C56 C55 -179.5(2) . . . . ?
N3 C40 C61 C66 128.5(2) . . . . ?
C51 C40 C61 C66 -113.6(2) . . . . ?
C41 C40 C61 C66 11.0(3) . . . . ?
N3 C40 C61 C62 -54.2(2) . . . . ?
C51 C40 C61 C62 63.8(2) . . . . ?
C41 C40 C61 C62 -171.59(17) . . . . ?
C66 C61 C62 C63 -1.9(3) . . . . ?
C40 C61 C62 C63 -179.4(2) . . . . ?
C61 C62 C63 C64 1.1(3) . . . . ?
C62 C63 C64 C65 -0.2(3) . . . . ?
C63 C64 C65 C66 0.1(3) . . . . ?
C62 C61 C66 C65 1.8(3) . . . . ?
C40 C61 C66 C65 179.15(19) . . . . ?
C64 C65 C66 C61 -0.9(3) . . . . ?
C11 C10 N1 H1 110.5 . . . . ?
C21 C10 N1 H1 -124.5 . . . . ?
C31 C10 N1 H1 -6.5 . . . . ?
C1 N2 C2 H2A -11.5 . . . . ?
C61 C40 N3 H3 11.9 . . . . ?
C41 C40 N3 H3 132.5 . . . . ?
C51 C40 N3 H3 -103.1 . . . . ?
C8 N4 C3 H3A 31.6 . . . . ?

_refine_diff_density_max         0.161
_refine_diff_density_min         -0.159
_refine_diff_density_rms         0.032

####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 1921109'
loop_
_audit_author_name
_audit_author_address
'Agnieszka Czapik'
;Adam Mickiewicz University in Poznan
Poland
;
_audit_update_record             
;
2019-06-05 deposited with the CCDC.	2019-07-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H28 N2 S'
_chemical_formula_sum            'C25 H28 N2 S'
_chemical_formula_weight         388.55

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   8.73671(17)
_cell_length_b                   8.73671(17)
_cell_length_c                   56.4484(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4308.71(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    1859
_cell_measurement_theta_min      3.1130
_cell_measurement_theta_max      42.5090

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_F_000             1664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.408
_shelx_estimated_absorpt_T_min   0.570
_shelx_estimated_absorpt_T_max   0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91326
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5357
_diffrn_reflns_number            23415
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -68
_diffrn_reflns_limit_l_max       68
_diffrn_reflns_theta_min         5.123
_diffrn_reflns_theta_max         68.250
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3954
_reflns_number_gt                3851
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.613
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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.
;

_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0341P)²+1.5071P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1387 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(7)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         3954
_refine_ls_number_parameters     256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0846
_refine_ls_wR_factor_gt          0.0841
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 1.07042(7) 0.73470(11) 0.56307(2) 0.0545(2) Uani 1 1 d . . . . .
N1 N 0.7755(2) 0.7114(2) 0.55648(3) 0.0327(4) Uani 1 1 d . . . . .
H1 H 0.808424 0.622225 0.552511 0.049 Uiso 1 1 d R U . . .
N2 N 0.8539(2) 0.9497(3) 0.56890(3) 0.0395(5) Uani 1 1 d . . . . .
H2A H 0.758070 0.971910 0.569148 0.059 Uiso 1 1 d R U . . .
C1 C 0.8899(3) 0.8055(3) 0.56301(4) 0.0380(6) Uani 1 1 d . . . . .
C2 C 0.9643(3) 1.0745(4) 0.57263(4) 0.0511(8) Uani 1 1 d . . . . .
H2 H 1.064456 1.026964 0.577053 0.061 Uiso 1 1 calc R U . . .
C3 C 0.9153(3) 1.1774(3) 0.59306(5) 0.0463(6) Uani 1 1 d . . . . .
H3 H 0.994380 1.259591 0.594476 0.056 Uiso 1 1 calc R U . . .
C4 C 0.9156(4) 1.0906(3) 0.61620(4) 0.0586(8) Uani 1 1 d . . . . .
H4A H 0.837542 1.010163 0.615690 0.088 Uiso 1 1 calc R U . . .
H4B H 0.893053 1.161209 0.629233 0.088 Uiso 1 1 calc R U . . .
H4C H 1.016471 1.044247 0.618689 0.088 Uiso 1 1 calc R U . . .
C5 C 0.7623(4) 1.2570(4) 0.58904(8) 0.0780(11) Uani 1 1 d . . . . .
H5A H 0.763901 1.309780 0.573724 0.117 Uiso 1 1 calc R U . . .
H5B H 0.744565 1.331596 0.601713 0.117 Uiso 1 1 calc R U . . .
H5C H 0.679928 1.180818 0.589100 0.117 Uiso 1 1 calc R U . . .
C6 C 0.9874(6) 1.1592(6) 0.54936(6) 0.1041(19) Uani 1 1 d . . . . .
H6A H 1.028710 1.088623 0.537484 0.156 Uiso 1 1 calc R U . . .
H6B H 1.059263 1.243909 0.551758 0.156 Uiso 1 1 calc R U . . .
H6C H 0.888992 1.199688 0.543858 0.156 Uiso 1 1 calc R U . . .
C10 C 0.6081(2) 0.7381(3) 0.55529(3) 0.0271(4) Uani 1 1 d . . . . .
C11 C 0.5554(2) 0.8079(2) 0.57912(3) 0.0265(4) Uani 1 1 d . . . . .
C12 C 0.4518(3) 0.9274(3) 0.58081(4) 0.0326(5) Uani 1 1 d . . . . .
H12 H 0.409406 0.971058 0.566863 0.039 Uiso 1 1 calc R U . . .
C13 C 0.4096(3) 0.9839(3) 0.60303(4) 0.0400(6) Uani 1 1 d . . . . .
H13 H 0.338358 1.065685 0.604082 0.048 Uiso 1 1 calc R U . . .
C14 C 0.4701(3) 0.9223(3) 0.62337(4) 0.0400(6) Uani 1 1 d . . . . .
H14 H 0.441862 0.962292 0.638401 0.048 Uiso 1 1 calc R U . . .
C15 C 0.5720(3) 0.8024(3) 0.62188(4) 0.0382(5) Uani 1 1 d . . . . .
H15 H 0.613148 0.758756 0.635916 0.046 Uiso 1 1 calc R U . . .
C16 C 0.6146(3) 0.7453(3) 0.59993(4) 0.0332(5) Uani 1 1 d . . . . .
H16 H 0.684877 0.662491 0.599057 0.040 Uiso 1 1 calc R U . . .
C21 C 0.5654(3) 0.8351(2) 0.53349(3) 0.0265(4) Uani 1 1 d . . . . .
C22 C 0.4118(3) 0.8450(3) 0.52675(4) 0.0307(5) Uani 1 1 d . . . . .
H22 H 0.335647 0.795253 0.535963 0.037 Uiso 1 1 calc R U . . .
C23 C 0.3696(3) 0.9269(3) 0.50673(4) 0.0355(5) Uani 1 1 d . . . . .
H23 H 0.264635 0.934156 0.502461 0.043 Uiso 1 1 calc R U . . .
C24 C 0.4800(3) 0.9982(3) 0.49292(4) 0.0363(5) Uani 1 1 d . . . . .
H24 H 0.450976 1.054749 0.479264 0.044 Uiso 1 1 calc R U . . .
C25 C 0.6315(3) 0.9864(3) 0.49914(4) 0.0354(5) Uani 1 1 d . . . . .
H25 H 0.707474 1.034022 0.489621 0.042 Uiso 1 1 calc R U . . .
C26 C 0.6747(3) 0.9053(3) 0.51930(3) 0.0315(5) Uani 1 1 d . . . . .
H26 H 0.779921 0.897846 0.523389 0.038 Uiso 1 1 calc R U . . .
C31 C 0.5377(3) 0.5780(3) 0.55154(4) 0.0295(5) Uani 1 1 d . . . . .
C32 C 0.4270(3) 0.5163(3) 0.56624(4) 0.0363(5) Uani 1 1 d . . . . .
H32 H 0.393036 0.571754 0.579730 0.044 Uiso 1 1 calc R U . . .
C33 C 0.3654(4) 0.3732(3) 0.56127(5) 0.0490(7) Uani 1 1 d . . . . .
H33 H 0.289515 0.331162 0.571412 0.059 Uiso 1 1 calc R U . . .
C34 C 0.4139(4) 0.2914(3) 0.54160(5) 0.0547(8) Uani 1 1 d . . . . .
H34 H 0.371862 0.193349 0.538336 0.066 Uiso 1 1 calc R U . . .
C35 C 0.5231(4) 0.3525(3) 0.52687(5) 0.0503(7) Uani 1 1 d . . . . .
H35 H 0.555972 0.296875 0.513335 0.060 Uiso 1 1 calc R U . . .
C36 C 0.5854(3) 0.4946(3) 0.53162(4) 0.0392(5) Uani 1 1 d . . . . .
H36 H 0.660888 0.536016 0.521354 0.047 Uiso 1 1 calc R U . . .


_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 C1 1.694(3) . ?
N1 C1 1.346(3) . ?
N1 C10 1.482(3) . ?
N1 H1 0.8599 . ?
N2 C1 1.340(4) . ?
N2 C2 1.471(3) . ?
N2 H2A 0.8599 . ?
C2 C6 1.521(4) . ?
C2 C3 1.524(4) . ?
C2 H2 1.0000 . ?
C3 C4 1.510(4) . ?
C3 C5 1.524(4) . ?
C3 H3 1.0000 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C10 C21 1.540(3) . ?
C10 C31 1.542(3) . ?
C10 C11 1.547(3) . ?
C11 C12 1.385(3) . ?
C11 C16 1.395(3) . ?
C12 C13 1.397(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.374(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.389(3) . ?
C21 C22 1.397(3) . ?
C22 C23 1.387(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.373(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.384(3) . ?
C31 C36 1.403(3) . ?
C32 C33 1.389(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.374(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C10 130.5(2) . . ?
C1 N1 H1 112.1 . . ?
C10 N1 H1 117.4 . . ?
C1 N2 C2 125.3(2) . . ?
C1 N2 H2A 116.4 . . ?
C2 N2 H2A 118.0 . . ?
N2 C1 N1 117.9(2) . . ?
N2 C1 S1 124.14(19) . . ?
N1 C1 S1 117.9(2) . . ?
N2 C2 C6 108.9(2) . . ?
N2 C2 C3 111.2(2) . . ?
C6 C2 C3 113.8(3) . . ?
N2 C2 H2 107.6 . . ?
C6 C2 H2 107.6 . . ?
C3 C2 H2 107.6 . . ?
C4 C3 C2 111.0(2) . . ?
C4 C3 C5 111.1(3) . . ?
C2 C3 C5 113.8(3) . . ?
C4 C3 H3 106.9 . . ?
C2 C3 H3 106.9 . . ?
C5 C3 H3 106.9 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C10 C21 111.21(17) . . ?
N1 C10 C31 104.90(18) . . ?
C21 C10 C31 107.01(16) . . ?
N1 C10 C11 108.44(16) . . ?
C21 C10 C11 113.93(17) . . ?
C31 C10 C11 110.99(17) . . ?
C12 C11 C16 118.67(19) . . ?
C12 C11 C10 123.48(19) . . ?
C16 C11 C10 117.84(19) . . ?
C11 C12 C13 120.0(2) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.7(2) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 119.7(2) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 120.1(2) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 120.8(2) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C26 C21 C22 118.4(2) . . ?
C26 C21 C10 122.5(2) . . ?
C22 C21 C10 118.97(19) . . ?
C23 C22 C21 120.6(2) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 120.3(2) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 119.5(2) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 120.6(2) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 120.6(2) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C32 C31 C36 119.1(2) . . ?
C32 C31 C10 123.36(19) . . ?
C36 C31 C10 117.5(2) . . ?
C31 C32 C33 120.0(2) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 120.5(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 119.8(3) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.3(2) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 120.4(3) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?

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
C2 N2 C1 N1 -169.4(2) . . . . ?
C2 N2 C1 S1 10.1(3) . . . . ?
C10 N1 C1 N2 -2.3(3) . . . . ?
C10 N1 C1 S1 178.13(16) . . . . ?
C1 N2 C2 C6 91.9(4) . . . . ?
C1 N2 C2 C3 -142.0(2) . . . . ?
N2 C2 C3 C4 64.4(3) . . . . ?
C6 C2 C3 C4 -172.2(3) . . . . ?
N2 C2 C3 C5 -61.8(3) . . . . ?
C6 C2 C3 C5 61.7(4) . . . . ?
C1 N1 C10 C21 76.0(3) . . . . ?
C1 N1 C10 C31 -168.7(2) . . . . ?
C1 N1 C10 C11 -50.1(3) . . . . ?
N1 C10 C11 C12 137.7(2) . . . . ?
C21 C10 C11 C12 13.3(3) . . . . ?
C31 C10 C11 C12 -107.5(2) . . . . ?
N1 C10 C11 C16 -43.0(3) . . . . ?
C21 C10 C11 C16 -167.45(19) . . . . ?
C31 C10 C11 C16 71.7(2) . . . . ?
C16 C11 C12 C13 0.6(4) . . . . ?
C10 C11 C12 C13 179.8(2) . . . . ?
C11 C12 C13 C14 0.2(4) . . . . ?
C12 C13 C14 C15 -0.8(4) . . . . ?
C13 C14 C15 C16 0.7(4) . . . . ?
C14 C15 C16 C11 0.0(4) . . . . ?
C12 C11 C16 C15 -0.7(3) . . . . ?
C10 C11 C16 C15 -180.0(2) . . . . ?
N1 C10 C21 C26 -8.9(3) . . . . ?
C31 C10 C21 C26 -122.9(2) . . . . ?
C11 C10 C21 C26 114.0(2) . . . . ?
N1 C10 C21 C22 166.82(19) . . . . ?
C31 C10 C21 C22 52.8(2) . . . . ?
C11 C10 C21 C22 -70.3(2) . . . . ?
C26 C21 C22 C23 -1.8(3) . . . . ?
C10 C21 C22 C23 -177.7(2) . . . . ?
C21 C22 C23 C24 1.0(3) . . . . ?
C22 C23 C24 C25 0.4(4) . . . . ?
C23 C24 C25 C26 -0.8(4) . . . . ?
C22 C21 C26 C25 1.4(3) . . . . ?
C10 C21 C26 C25 177.2(2) . . . . ?
C24 C25 C26 C21 -0.1(3) . . . . ?
N1 C10 C31 C32 124.7(2) . . . . ?
C21 C10 C31 C32 -117.1(2) . . . . ?
C11 C10 C31 C32 7.8(3) . . . . ?
N1 C10 C31 C36 -57.7(2) . . . . ?
C21 C10 C31 C36 60.5(2) . . . . ?
C11 C10 C31 C36 -174.7(2) . . . . ?
C36 C31 C32 C33 0.4(4) . . . . ?
C10 C31 C32 C33 177.9(2) . . . . ?
C31 C32 C33 C34 -0.1(4) . . . . ?
C32 C33 C34 C35 -0.3(4) . . . . ?
C33 C34 C35 C36 0.4(4) . . . . ?
C34 C35 C36 C31 -0.1(4) . . . . ?
C32 C31 C36 C35 -0.4(4) . . . . ?
C10 C31 C36 C35 -178.0(2) . . . . ?
C31 C10 N1 H1 11.0 . . . . ?
C21 C10 N1 H1 -104.3 . . . . ?
C11 C10 N1 H1 129.7 . . . . ?
C1 N2 C2 H2 -24.4 . . . . ?

_refine_diff_density_max         0.205
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.032

####################################################################### 
# 
# 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_2d
_database_code_depnum_ccdc_archive 'CCDC 1921111'
loop_
_audit_author_name
_audit_author_address
'Agnieszka Czapik'
;Adam Mickiewicz University in Poznan
Poland
;
_audit_update_record             
;
2019-06-05 deposited with the CCDC.	2019-07-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H32 N2 S'
_chemical_formula_sum            'C28 H32 N2 S'
_chemical_formula_weight         428.61

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.60290(7)
_cell_length_b                   10.57062(6)
_cell_length_c                   23.07870(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2342.69(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    30888
_cell_measurement_theta_min      3.7700
_cell_measurement_theta_max      75.4230

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_F_000             920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.341
_shelx_estimated_absorpt_T_min   0.775
_shelx_estimated_absorpt_T_max   0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.82983
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
'CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm.'
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5357
_diffrn_reflns_number            38687
_diffrn_reflns_av_unetI/netI     0.0109
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         5.676
_diffrn_reflns_theta_max         72.080
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4605
_reflns_number_gt                4574
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.753
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

_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.
;

_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0389P)²+0.3327P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1946 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(3)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         4605
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0231
_refine_ls_wR_factor_ref         0.0638
_refine_ls_wR_factor_gt          0.0637
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.89636(16) 0.53457(13) 0.35959(6) 0.0205(3) Uani 1 1 d . . . . .
C2 C 0.92563(18) 0.71835(15) 0.29231(6) 0.0253(3) Uani 1 1 d . . . . .
H2 H 1.019010 0.679272 0.285416 0.030 Uiso 1 1 calc R U . . .
C3 C 0.8494(2) 0.72466(18) 0.23423(7) 0.0373(4) Uani 1 1 d . . . . .
H3A H 0.844576 0.639791 0.217263 0.056 Uiso 1 1 calc R U . . .
H3B H 0.899938 0.781119 0.207908 0.056 Uiso 1 1 calc R U . . .
H3C H 0.754963 0.757116 0.240290 0.056 Uiso 1 1 calc R U . . .
C4 C 0.94876(16) 0.84878(15) 0.32083(7) 0.0248(3) Uani 1 1 d . . . . .
H4 H 1.005574 0.900358 0.293255 0.030 Uiso 1 1 calc R U . . .
C5 C 0.81356(18) 0.92141(16) 0.33170(8) 0.0308(4) Uani 1 1 d . . . . .
H5A H 0.751252 0.869535 0.356266 0.037 Uiso 1 1 calc R U . . .
H5B H 0.765865 0.936205 0.294280 0.037 Uiso 1 1 calc R U . . .
C6 C 0.8398(2) 1.04845(16) 0.36144(9) 0.0368(4) Uani 1 1 d . . . . .
H6A H 0.891944 1.104450 0.334759 0.044 Uiso 1 1 calc R U . . .
H6B H 0.749422 1.089344 0.370081 0.044 Uiso 1 1 calc R U . . .
C7 C 0.9222(2) 1.03317(18) 0.41760(9) 0.0407(4) Uani 1 1 d . . . . .
H7A H 0.941414 1.117464 0.434486 0.049 Uiso 1 1 calc R U . . .
H7B H 0.866487 0.984238 0.445901 0.049 Uiso 1 1 calc R U . . .
C8 C 1.0589(2) 0.96491(16) 0.40586(8) 0.0352(4) Uani 1 1 d . . . . .
H8A H 1.109230 0.951999 0.442827 0.042 Uiso 1 1 calc R U . . .
H8B H 1.118023 1.017728 0.380372 0.042 Uiso 1 1 calc R U . . .
C9 C 1.03309(17) 0.83704(15) 0.37700(7) 0.0275(3) Uani 1 1 d . . . . .
H9A H 0.982421 0.781446 0.404335 0.033 Uiso 1 1 calc R U . . .
H9B H 1.123744 0.796716 0.368265 0.033 Uiso 1 1 calc R U . . .
C10 C 0.65071(15) 0.45217(14) 0.38121(6) 0.0202(3) Uani 1 1 d . . . . .
C11 C 0.62230(16) 0.43718(14) 0.31564(6) 0.0206(3) Uani 1 1 d . . . . .
C12 C 0.53872(16) 0.51879(15) 0.28384(6) 0.0247(3) Uani 1 1 d . . . . .
H12 H 0.493506 0.587449 0.302587 0.030 Uiso 1 1 calc R U . . .
C13 C 0.52085(17) 0.50026(18) 0.22428(7) 0.0309(3) Uani 1 1 d . . . . .
H13 H 0.464261 0.557004 0.202730 0.037 Uiso 1 1 calc R U . . .
C14 C 0.5847(2) 0.40025(17) 0.19663(7) 0.0323(4) Uani 1 1 d . . . . .
H14 H 0.571194 0.387334 0.156283 0.039 Uiso 1 1 calc R U . . .
C15 C 0.66867(19) 0.31885(16) 0.22798(7) 0.0299(4) Uani 1 1 d . . . . .
H15 H 0.712876 0.249861 0.209072 0.036 Uiso 1 1 calc R U . . .
C16 C 0.68856(17) 0.33743(15) 0.28680(7) 0.0253(3) Uani 1 1 d . . . . .
H16 H 0.747774 0.281919 0.307799 0.030 Uiso 1 1 calc R U . . .
C21 C 0.60467(15) 0.33279(14) 0.41462(6) 0.0206(3) Uani 1 1 d . . . . .
C22 C 0.50053(17) 0.25303(15) 0.39369(7) 0.0259(3) Uani 1 1 d . . . . .
H22 H 0.457721 0.270564 0.357463 0.031 Uiso 1 1 calc R U . . .
C23 C 0.45901(18) 0.14797(16) 0.42557(7) 0.0302(4) Uani 1 1 d . . . . .
H23 H 0.388184 0.094071 0.410861 0.036 Uiso 1 1 calc R U . . .
C24 C 0.51987(19) 0.12119(16) 0.47851(7) 0.0302(4) Uani 1 1 d . . . . .
H24 H 0.492115 0.048494 0.499782 0.036 Uiso 1 1 calc R U . . .
C25 C 0.62149(19) 0.20106(16) 0.50029(7) 0.0294(3) Uani 1 1 d . . . . .
H25 H 0.663285 0.183530 0.536729 0.035 Uiso 1 1 calc R U . . .
C26 C 0.66232(18) 0.30690(15) 0.46882(7) 0.0257(3) Uani 1 1 d . . . . .
H26 H 0.730473 0.362393 0.484449 0.031 Uiso 1 1 calc R U . . .
C31 C 0.57382(17) 0.56484(14) 0.40868(6) 0.0210(3) Uani 1 1 d . . . . .
C32 C 0.42831(17) 0.56592(15) 0.40906(6) 0.0243(3) Uani 1 1 d . . . . .
H32 H 0.378792 0.497070 0.392461 0.029 Uiso 1 1 calc R U . . .
C33 C 0.35503(17) 0.66577(16) 0.43324(7) 0.0272(3) Uani 1 1 d . . . . .
H33 H 0.256104 0.665121 0.432957 0.033 Uiso 1 1 calc R U . . .
C34 C 0.42608(19) 0.76681(15) 0.45788(7) 0.0279(3) Uani 1 1 d . . . . .
H34 H 0.376047 0.835990 0.473916 0.034 Uiso 1 1 calc R U . . .
C35 C 0.57022(19) 0.76610(15) 0.45894(7) 0.0280(3) Uani 1 1 d . . . . .
H35 H 0.619239 0.834557 0.476116 0.034 Uiso 1 1 calc R U . . .
C36 C 0.64352(17) 0.66532(15) 0.43489(6) 0.0235(3) Uani 1 1 d . . . . .
H36 H 0.742388 0.665042 0.436374 0.028 Uiso 1 1 calc R U . . .
N1 N 0.84611(13) 0.63322(12) 0.33010(5) 0.0221(3) Uani 1 1 d . . . . .
H1 H 0.757435 0.644582 0.330057 0.033 Uiso 1 1 d R U . . .
S1 S 1.06707(4) 0.49673(4) 0.36321(2) 0.02697(10) Uani 1 1 d . . . . .
N2 N 0.80377(13) 0.46192(12) 0.38990(5) 0.0212(3) Uani 1 1 d . . . . .
H2A H 0.841513 0.395717 0.404806 0.032 Uiso 1 1 d R U . . .


_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 N1 1.3355(19) . ?
C1 N2 1.3673(19) . ?
C1 S1 1.6894(15) . ?
C2 N1 1.4675(19) . ?
C2 C3 1.528(2) . ?
C2 C4 1.544(2) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.529(2) . ?
C4 C9 1.533(2) . ?
C4 H4 1.0000 . ?
C5 C6 1.529(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.527(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.522(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.527(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N2 1.4870(19) . ?
C10 C31 1.538(2) . ?
C10 C21 1.544(2) . ?
C10 C11 1.5460(19) . ?
C11 C12 1.388(2) . ?
C11 C16 1.400(2) . ?
C12 C13 1.399(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.394(2) . ?
C21 C26 1.395(2) . ?
C22 C23 1.391(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.394(2) . ?
C31 C32 1.397(2) . ?
C32 C33 1.386(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.392(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
N1 H1 0.8600 . ?
N2 H2A 0.8599 . ?

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
N1 C1 N2 117.67(14) . . ?
N1 C1 S1 124.10(11) . . ?
N2 C1 S1 118.21(11) . . ?
N1 C2 C3 107.39(13) . . ?
N1 C2 C4 111.66(12) . . ?
C3 C2 C4 113.82(14) . . ?
N1 C2 H2 107.9 . . ?
C3 C2 H2 107.9 . . ?
C4 C2 H2 107.9 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C9 110.51(14) . . ?
C5 C4 C2 113.34(14) . . ?
C9 C4 C2 111.35(13) . . ?
C5 C4 H4 107.1 . . ?
C9 C4 H4 107.1 . . ?
C2 C4 H4 107.1 . . ?
C4 C5 C6 112.00(14) . . ?
C4 C5 H5A 109.2 . . ?
C6 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C7 C6 C5 111.93(14) . . ?
C7 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C8 C7 C6 110.23(15) . . ?
C8 C7 H7A 109.6 . . ?
C6 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C7 C8 C9 110.92(15) . . ?
C7 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.0 . . ?
C8 C9 C4 112.50(13) . . ?
C8 C9 H9A 109.1 . . ?
C4 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
C4 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
N2 C10 C31 111.43(12) . . ?
N2 C10 C21 105.81(11) . . ?
C31 C10 C21 106.84(11) . . ?
N2 C10 C11 108.27(12) . . ?
C31 C10 C11 113.46(12) . . ?
C21 C10 C11 110.77(12) . . ?
C12 C11 C16 118.66(13) . . ?
C12 C11 C10 123.77(14) . . ?
C16 C11 C10 117.54(13) . . ?
C11 C12 C13 120.22(15) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 120.50(16) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.60(15) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 120.32(16) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 120.67(15) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C22 C21 C26 118.47(14) . . ?
C22 C21 C10 121.79(13) . . ?
C26 C21 C10 119.64(13) . . ?
C23 C22 C21 120.35(15) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 120.63(15) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.57(15) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 119.98(16) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 120.95(15) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
C36 C31 C32 118.12(14) . . ?
C36 C31 C10 122.58(14) . . ?
C32 C31 C10 119.28(13) . . ?
C33 C32 C31 121.10(15) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 120.07(16) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 119.61(15) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 120.18(16) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 120.89(15) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
C1 N1 C2 126.42(13) . . ?
C1 N1 H1 117.9 . . ?
C2 N1 H1 115.4 . . ?
C1 N2 C10 127.79(12) . . ?
C1 N2 H2A 112.8 . . ?
C10 N2 H2A 114.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C4 C5 -63.73(17) . . . . ?
C3 C2 C4 C5 58.05(19) . . . . ?
N1 C2 C4 C9 61.61(17) . . . . ?
C3 C2 C4 C9 -176.61(14) . . . . ?
C9 C4 C5 C6 52.67(18) . . . . ?
C2 C4 C5 C6 178.46(13) . . . . ?
C4 C5 C6 C7 -55.0(2) . . . . ?
C5 C6 C7 C8 56.3(2) . . . . ?
C6 C7 C8 C9 -56.5(2) . . . . ?
C7 C8 C9 C4 56.19(19) . . . . ?
C5 C4 C9 C8 -53.70(18) . . . . ?
C2 C4 C9 C8 179.40(14) . . . . ?
N2 C10 C11 C12 -122.61(16) . . . . ?
C31 C10 C11 C12 1.6(2) . . . . ?
C21 C10 C11 C12 121.78(15) . . . . ?
N2 C10 C11 C16 55.41(17) . . . . ?
C31 C10 C11 C16 179.65(13) . . . . ?
C21 C10 C11 C16 -60.19(17) . . . . ?
C16 C11 C12 C13 0.5(2) . . . . ?
C10 C11 C12 C13 178.52(14) . . . . ?
C11 C12 C13 C14 0.6(2) . . . . ?
C12 C13 C14 C15 -0.9(3) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C14 C15 C16 C11 1.2(2) . . . . ?
C12 C11 C16 C15 -1.4(2) . . . . ?
C10 C11 C16 C15 -179.55(14) . . . . ?
N2 C10 C21 C22 -143.10(14) . . . . ?
C31 C10 C21 C22 98.06(16) . . . . ?
C11 C10 C21 C22 -25.97(19) . . . . ?
N2 C10 C21 C26 40.67(18) . . . . ?
C31 C10 C21 C26 -78.18(16) . . . . ?
C11 C10 C21 C26 157.79(14) . . . . ?
C26 C21 C22 C23 -2.1(2) . . . . ?
C10 C21 C22 C23 -178.35(14) . . . . ?
C21 C22 C23 C24 0.2(3) . . . . ?
C22 C23 C24 C25 1.0(2) . . . . ?
C23 C24 C25 C26 -0.4(2) . . . . ?
C24 C25 C26 C21 -1.5(2) . . . . ?
C22 C21 C26 C25 2.7(2) . . . . ?
C10 C21 C26 C25 179.09(14) . . . . ?
N2 C10 C31 C36 3.62(19) . . . . ?
C21 C10 C31 C36 118.74(15) . . . . ?
C11 C10 C31 C36 -118.89(15) . . . . ?
N2 C10 C31 C32 -174.57(13) . . . . ?
C21 C10 C31 C32 -59.44(17) . . . . ?
C11 C10 C31 C32 62.93(18) . . . . ?
C36 C31 C32 C33 1.9(2) . . . . ?
C10 C31 C32 C33 -179.84(13) . . . . ?
C31 C32 C33 C34 -0.3(2) . . . . ?
C32 C33 C34 C35 -1.0(2) . . . . ?
C33 C34 C35 C36 0.7(2) . . . . ?
C34 C35 C36 C31 1.0(2) . . . . ?
C32 C31 C36 C35 -2.2(2) . . . . ?
C10 C31 C36 C35 179.55(14) . . . . ?
N2 C1 N1 C2 -176.22(13) . . . . ?
S1 C1 N1 C2 5.5(2) . . . . ?
C3 C2 N1 C1 128.36(16) . . . . ?
C4 C2 N1 C1 -106.22(17) . . . . ?
N1 C1 N2 C10 20.3(2) . . . . ?
S1 C1 N2 C10 -161.32(12) . . . . ?
C31 C10 N2 C1 -79.36(18) . . . . ?
C21 C10 N2 C1 164.88(13) . . . . ?
C11 C10 N2 C1 46.08(19) . . . . ?
C21 C10 N2 H2A 11.8 . . . . ?
C31 C10 N2 H2A 127.5 . . . . ?
C11 C10 N2 H2A -107.0 . . . . ?
C1 N1 C2 H2 12.2 . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C3 H3B S1 0.98 2.83 3.7378(18) 155.0 3_755 yes
C2 H2 S1 1.00 2.68 3.1639(16) 110.2 . yes

_refine_diff_density_max         0.168
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.031

####################################################################### 
# 
# 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_7b
_database_code_depnum_ccdc_archive 'CCDC 1921116'
loop_
_audit_author_name
_audit_author_address
'Agnieszka Czapik'
;Adam Mickiewicz University in Poznan
Poland
;
_audit_update_record             
;
2019-06-05 deposited with the CCDC.	2019-07-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H24 N2 S'
_chemical_formula_sum            'C11 H24 N2 S'
_chemical_formula_weight         216.38

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   12.90530(10)
_cell_length_b                   12.90530(10)
_cell_length_c                   16.08700(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2679.24(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    1621
_cell_measurement_theta_min      3.4020
_cell_measurement_theta_max      41.8440

_exptl_crystal_description       plank
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.073
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.887
_shelx_estimated_absorpt_T_min   0.484
_shelx_estimated_absorpt_T_max   0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76745
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5357
_diffrn_reflns_number            18425
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.392
_diffrn_reflns_theta_max         76.216
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2774
_reflns_number_gt                2687
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.680
_reflns_Friedel_fraction_max     0.983
_reflns_Friedel_fraction_full    1.000

_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.
;

_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²+0.5221P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1062 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.022(6)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         2774
_refine_ls_number_parameters     134
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0711
_refine_ls_wR_factor_gt          0.0702
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.49336(4) 0.77571(3) 0.82425(2) 0.02900(12) Uani 1 1 d . . . . .
N1 N 0.55499(12) 0.82046(12) 0.66849(8) 0.0281(3) Uani 1 1 d . . . . .
H1 H 0.595279 0.859052 0.637044 0.042 Uiso 1 1 calc R U . . .
N2 N 0.62153(12) 0.92328(12) 0.76816(8) 0.0277(3) Uani 1 1 d . . . . .
H2 H 0.651378 0.954098 0.725644 0.042 Uiso 1 1 calc R U . . .
C1 C 0.55904(13) 0.84288(13) 0.75035(10) 0.0232(3) Uani 1 1 d . . . . .
C2 C 0.64525(14) 0.96501(14) 0.85035(10) 0.0270(4) Uani 1 1 d . . . . .
H2A H 0.607981 0.921687 0.892329 0.032 Uiso 1 1 calc R U . . .
C3 C 0.76273(15) 0.95675(15) 0.86861(10) 0.0288(4) Uani 1 1 d . . . . .
C4 C 0.78749(17) 1.00780(17) 0.95244(12) 0.0414(5) Uani 1 1 d . . . . .
H4A H 0.776264 1.082726 0.948317 0.062 Uiso 1 1 calc R U . . .
H4B H 0.859952 0.994258 0.967080 0.062 Uiso 1 1 calc R U . . .
H4C H 0.742081 0.979017 0.995460 0.062 Uiso 1 1 calc R U . . .
C5 C 0.7912(2) 0.84186(18) 0.87291(14) 0.0482(6) Uani 1 1 d . . . . .
H5A H 0.752708 0.808832 0.918236 0.072 Uiso 1 1 calc R U . . .
H5B H 0.865771 0.834834 0.883102 0.072 Uiso 1 1 calc R U . . .
H5C H 0.773484 0.808276 0.820164 0.072 Uiso 1 1 calc R U . . .
C6 C 0.82767(17) 1.0095(2) 0.80157(12) 0.0487(6) Uani 1 1 d . . . . .
H6A H 0.816615 0.974495 0.748234 0.073 Uiso 1 1 calc R U . . .
H6B H 0.901146 1.005514 0.816633 0.073 Uiso 1 1 calc R U . . .
H6C H 0.806965 1.082296 0.796788 0.073 Uiso 1 1 calc R U . . .
C7 C 0.6018(2) 1.07467(19) 0.85562(16) 0.0528(6) Uani 1 1 d . . . . .
H7A H 0.634163 1.117961 0.812829 0.079 Uiso 1 1 calc R U . . .
H7B H 0.616612 1.103704 0.910641 0.079 Uiso 1 1 calc R U . . .
H7C H 0.526688 1.072838 0.846773 0.079 Uiso 1 1 calc R U . . .
C10 C 0.49397(14) 0.74165(14) 0.62273(10) 0.0298(4) Uani 1 1 d . . . . .
C11 C 0.52158(19) 0.63224(15) 0.65003(13) 0.0417(5) Uani 1 1 d . . . . .
H11A H 0.596109 0.620922 0.642678 0.063 Uiso 1 1 calc R U . . .
H11B H 0.483013 0.582149 0.616274 0.063 Uiso 1 1 calc R U . . .
H11C H 0.503405 0.623140 0.708726 0.063 Uiso 1 1 calc R U . . .
C12 C 0.37801(16) 0.76191(17) 0.63150(13) 0.0385(4) Uani 1 1 d . . . . .
H12A H 0.357781 0.754528 0.689918 0.058 Uiso 1 1 calc R U . . .
H12B H 0.339485 0.711875 0.597668 0.058 Uiso 1 1 calc R U . . .
H12C H 0.362286 0.832347 0.612549 0.058 Uiso 1 1 calc R U . . .
C13 C 0.52678(18) 0.75612(18) 0.53177(11) 0.0428(5) Uani 1 1 d . . . . .
H13A H 0.509174 0.826426 0.513585 0.064 Uiso 1 1 calc R U . . .
H13B H 0.490401 0.705636 0.496857 0.064 Uiso 1 1 calc R U . . .
H13C H 0.601724 0.745548 0.526785 0.064 Uiso 1 1 calc R U . . .


_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 C1 1.6981(17) . ?
N1 C1 1.349(2) . ?
N1 C10 1.482(2) . ?
N1 H1 0.8800 . ?
N2 C1 1.345(2) . ?
N2 C2 1.460(2) . ?
N2 H2 0.8800 . ?
C2 C7 1.525(3) . ?
C2 C3 1.548(3) . ?
C2 H2A 1.0000 . ?
C3 C6 1.526(3) . ?
C3 C5 1.529(3) . ?
C3 C4 1.535(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C10 C11 1.521(3) . ?
C10 C12 1.526(3) . ?
C10 C13 1.535(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C10 130.74(14) . . ?
C1 N1 H1 114.6 . . ?
C10 N1 H1 114.6 . . ?
C1 N2 C2 127.10(14) . . ?
C1 N2 H2 116.4 . . ?
C2 N2 H2 116.4 . . ?
N2 C1 N1 113.37(15) . . ?
N2 C1 S1 122.95(12) . . ?
N1 C1 S1 123.67(13) . . ?
N2 C2 C7 108.40(16) . . ?
N2 C2 C3 110.60(14) . . ?
C7 C2 C3 114.43(17) . . ?
N2 C2 H2A 107.7 . . ?
C7 C2 H2A 107.7 . . ?
C3 C2 H2A 107.7 . . ?
C6 C3 C5 109.41(19) . . ?
C6 C3 C4 108.38(17) . . ?
C5 C3 C4 109.05(16) . . ?
C6 C3 C2 111.91(14) . . ?
C5 C3 C2 108.12(17) . . ?
C4 C3 C2 109.95(15) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C10 C11 111.67(15) . . ?
N1 C10 C12 110.95(15) . . ?
C11 C10 C12 111.23(17) . . ?
N1 C10 C13 104.09(15) . . ?
C11 C10 C13 108.89(16) . . ?
C12 C10 C13 109.75(16) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N2 C1 N1 -178.05(16) . . . . ?
C2 N2 C1 S1 1.2(3) . . . . ?
C10 N1 C1 N2 -177.62(17) . . . . ?
C10 N1 C1 S1 3.2(3) . . . . ?
C1 N2 C2 C7 -114.8(2) . . . . ?
C1 N2 C2 C3 119.0(2) . . . . ?
N2 C2 C3 C6 55.5(2) . . . . ?
C7 C2 C3 C6 -67.2(2) . . . . ?
N2 C2 C3 C5 -65.03(18) . . . . ?
C7 C2 C3 C5 172.22(18) . . . . ?
N2 C2 C3 C4 176.02(15) . . . . ?
C7 C2 C3 C4 53.3(2) . . . . ?
C1 N1 C10 C11 -61.8(3) . . . . ?
C1 N1 C10 C12 62.9(3) . . . . ?
C1 N1 C10 C13 -179.12(19) . . . . ?
C13 C10 N1 H1 0.9 . . . . ?
C11 C10 N1 H1 118.2 . . . . ?
C12 C10 N1 H1 -117.1 . . . . ?
C1 N2 C2 H2A 1.5 . . . . ?

_refine_diff_density_max         0.151
_refine_diff_density_min         -0.139
_refine_diff_density_rms         0.033

####################################################################### 
# 
# 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_6b
_database_code_depnum_ccdc_archive 'CCDC 1921115'
loop_
_audit_author_name
_audit_author_address
'Agnieszka Czapik'
;Adam Mickiewicz University in Poznan
Poland
;
_audit_update_record             
;
2019-06-05 deposited with the CCDC.	2019-07-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H38 N4 S2'
_chemical_formula_sum            'C35 H38 N4 S2'
_chemical_formula_weight         578.81

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.0135(2)
_cell_length_b                   9.2173(2)
_cell_length_c                   10.0939(2)
_cell_angle_alpha                100.231(2)
_cell_angle_beta                 94.540(2)
_cell_angle_gamma                112.553(2)
_cell_volume                     752.08(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    25761
_cell_measurement_theta_min      4.4810
_cell_measurement_theta_max      76.3400

_exptl_crystal_description       plank
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_F_000             308
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.835
_shelx_estimated_absorpt_T_min   0.566
_shelx_estimated_absorpt_T_max   0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.56758
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5357
_diffrn_reflns_number            26798
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.511
_diffrn_reflns_theta_max         76.914
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_point_group_measured_fraction_full 0.949
_reflns_number_total             5863
_reflns_number_gt                5829
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.867
_reflns_Friedel_fraction_max     0.857
_reflns_Friedel_fraction_full    0.898

_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.
;

_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0710P)²+0.1982P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0098(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.014(16)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         5863
_refine_ls_number_parameters     372
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.1093
_refine_ls_wR_factor_gt          0.1091
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_restrained_S_all      1.163
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.60024(8) 0.70238(7) 0.36436(7) 0.02310(18) Uani 1 1 d . . . . .
S2 S 1.06191(8) 0.63919(8) 0.70213(8) 0.0278(2) Uani 1 1 d . . . . .
N2 N 0.6776(3) 0.4465(3) 0.3318(3) 0.0216(5) Uani 1 1 d . . . . .
H2 H 0.655867 0.350302 0.342473 0.032 Uiso 1 1 d R U . . .
N1 N 0.4329(3) 0.4147(3) 0.4042(3) 0.0197(5) Uani 1 1 d . . . . .
H1 H 0.368093 0.459962 0.426480 0.030 Uiso 1 1 d R U . . .
C10 C 0.3683(3) 0.2407(3) 0.4052(3) 0.0182(5) Uani 1 1 d . . . . .
C11 C 0.3880(3) 0.1446(3) 0.2709(3) 0.0187(6) Uani 1 1 d . . . . .
C32 C 0.0604(4) 0.0876(4) 0.3107(3) 0.0233(6) Uani 1 1 d . . . . .
H32 H 0.084400 0.038488 0.231518 0.028 Uiso 1 1 calc R U . . .
C36 C 0.1465(4) 0.2640(4) 0.5333(3) 0.0248(6) Uani 1 1 d . . . . .
H36 H 0.229136 0.333802 0.604220 0.030 Uiso 1 1 calc R U . . .
C31 C 0.1861(3) 0.1943(3) 0.4143(3) 0.0196(6) Uani 1 1 d . . . . .
C1 C 0.5712(3) 0.5098(3) 0.3660(3) 0.0204(6) Uani 1 1 d . . . . .
C7 C 0.8348(4) 0.3966(4) 0.1572(4) 0.0272(7) Uani 1 1 d . . . . .
H7A H 0.829862 0.302817 0.190706 0.033 Uiso 1 1 calc R U . . .
H7B H 0.742098 0.362495 0.085636 0.033 Uiso 1 1 calc R U . . .
C35 C -0.0150(4) 0.2301(4) 0.5470(4) 0.0282(7) Uani 1 1 d . . . . .
H35 H -0.039682 0.278574 0.626117 0.034 Uiso 1 1 calc R U . . .
C22 C 0.3750(3) 0.0657(3) 0.5691(3) 0.0209(6) Uani 1 1 d . . . . .
H22 H 0.277864 -0.011768 0.517385 0.025 Uiso 1 1 calc R U . . .
C23 C 0.4446(4) 0.0339(4) 0.6821(3) 0.0252(6) Uani 1 1 d . . . . .
H23 H 0.394441 -0.064905 0.705180 0.030 Uiso 1 1 calc R U . . .
C24 C 0.5892(4) 0.1496(4) 0.7610(3) 0.0261(6) Uani 1 1 d . . . . .
H24 H 0.636472 0.128004 0.836188 0.031 Uiso 1 1 calc R U . . .
C14 C 0.4082(4) -0.0330(4) 0.0224(3) 0.0279(7) Uani 1 1 d . . . . .
H14 H 0.414178 -0.092419 -0.060136 0.034 Uiso 1 1 calc R U . . .
C41 C 0.7685(4) 0.7818(4) 0.8461(3) 0.0271(7) Uani 1 1 d . . . . .
C12 C 0.3535(3) 0.1835(4) 0.1480(3) 0.0222(6) Uani 1 1 d . . . . .
H12 H 0.323916 0.269817 0.148726 0.027 Uiso 1 1 calc R U . . .
C16 C 0.4353(3) 0.0169(3) 0.2673(3) 0.0198(6) Uani 1 1 d . . . . .
H16 H 0.461044 -0.009507 0.348203 0.024 Uiso 1 1 calc R U . . .
C26 C 0.5933(3) 0.3287(3) 0.6132(3) 0.0209(6) Uani 1 1 d . . . . .
H26 H 0.643322 0.428027 0.590966 0.025 Uiso 1 1 calc R U . . .
C21 C 0.4497(3) 0.2128(3) 0.5324(3) 0.0184(5) Uani 1 1 d . . . . .
C8 C 0.9905(3) 0.7474(4) 0.6188(3) 0.0234(6) Uani 1 1 d . . . . .
C4 C 1.1320(4) 0.6550(4) 0.3228(4) 0.0294(7) Uani 1 1 d . . . . .
H4A H 1.225688 0.690361 0.393624 0.035 Uiso 1 1 calc R U . . .
H4B H 1.137830 0.747196 0.286220 0.035 Uiso 1 1 calc R U . . .
C2 C 0.8246(3) 0.5221(3) 0.2738(3) 0.0206(6) Uani 1 1 d . . . . .
H2A H 0.815217 0.609695 0.236064 0.025 Uiso 1 1 calc R U . . .
C3 C 0.9766(3) 0.5941(3) 0.3848(3) 0.0228(6) Uani 1 1 d . . . . .
H3 H 0.978223 0.510499 0.432133 0.027 Uiso 1 1 calc R U . . .
C42 C 0.6308(4) 0.7503(4) 0.7529(4) 0.0301(7) Uani 1 1 d . . . . .
H42 H 0.642357 0.795403 0.676922 0.036 Uiso 1 1 calc R U . . .
C40 C 0.9363(4) 0.8938(4) 0.8279(3) 0.0282(7) Uani 1 1 d . . . . .
H40 H 1.017458 0.870716 0.880493 0.034 Uiso 1 1 calc R U . . .
C33 C -0.1015(4) 0.0536(4) 0.3250(4) 0.0290(7) Uani 1 1 d . . . . .
H33 H -0.184668 -0.016763 0.254753 0.035 Uiso 1 1 calc R U . . .
C15 C 0.4443(4) -0.0714(4) 0.1434(3) 0.0250(6) Uani 1 1 d . . . . .
H15 H 0.474868 -0.157144 0.142201 0.030 Uiso 1 1 calc R U . . .
C25 C 0.6621(4) 0.2969(4) 0.7267(3) 0.0243(6) Uani 1 1 d . . . . .
H25 H 0.757828 0.375191 0.780001 0.029 Uiso 1 1 calc R U . . .
C34 C -0.1389(4) 0.1243(4) 0.4432(4) 0.0302(7) Uani 1 1 d . . . . .
H34 H -0.246909 0.100725 0.452805 0.036 Uiso 1 1 calc R U . . .
C6 C 0.9912(4) 0.4634(4) 0.0982(4) 0.0299(7) Uani 1 1 d . . . . .
H6A H 0.996018 0.379550 0.027684 0.036 Uiso 1 1 calc R U . . .
H6B H 0.991910 0.550983 0.056883 0.036 Uiso 1 1 calc R U . . .
C46 C 0.7473(5) 0.7121(5) 0.9579(4) 0.0351(8) Uani 1 1 d . . . . .
H46 H 0.837584 0.732103 1.021139 0.042 Uiso 1 1 calc R U . . .
C5 C 1.1385(4) 0.5243(4) 0.2088(4) 0.0318(8) Uani 1 1 d . . . . .
H5A H 1.236945 0.568203 0.170010 0.038 Uiso 1 1 calc R U . . .
H5B H 1.141326 0.435411 0.246384 0.038 Uiso 1 1 calc R U . . .
C13 C 0.3628(4) 0.0954(4) 0.0250(3) 0.0265(6) Uani 1 1 d . . . . .
H13 H 0.338639 0.122229 -0.056163 0.032 Uiso 1 1 calc R U . . .
C43 C 0.4776(4) 0.6528(4) 0.7724(4) 0.0340(8) Uani 1 1 d . . . . .
H43 H 0.386833 0.633469 0.710032 0.041 Uiso 1 1 calc R U . . .
C45 C 0.5936(5) 0.6130(5) 0.9773(4) 0.0411(9) Uani 1 1 d . . . . .
H45 H 0.581605 0.566671 1.052574 0.049 Uiso 1 1 calc R U . . .
C44 C 0.4586(5) 0.5835(5) 0.8845(4) 0.0382(8) Uani 1 1 d . . . . .
H44 H 0.355410 0.517386 0.897227 0.046 Uiso 1 1 calc R U . . .
C47 C 0.9665(5) 1.0701(4) 0.8814(4) 0.0352(8) Uani 1 1 d . . . . .
H47A H 1.075229 1.138171 0.872960 0.053 Uiso 1 1 calc R U . . .
H47B H 0.953363 1.087176 0.975585 0.053 Uiso 1 1 calc R U . . .
H47C H 0.889974 1.095859 0.829267 0.053 Uiso 1 1 calc R U . . .
N4 N 0.9636(3) 0.7244(3) 0.4821(3) 0.0246(5) Uani 1 1 d . . . . .
H4 H 0.906276 0.771681 0.452636 0.037 Uiso 1 1 d R U . . .
N3 N 0.9601(3) 0.8719(3) 0.6856(3) 0.0276(6) Uani 1 1 d . . . . .
H3A H 0.916136 0.915475 0.635226 0.041 Uiso 1 1 d R U . . .


_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 C1 1.695(3) . ?
S2 C8 1.680(3) . ?
N2 C1 1.338(4) . ?
N2 C2 1.464(4) . ?
N2 H2 0.8601 . ?
N1 C1 1.353(4) . ?
N1 C10 1.484(3) . ?
N1 H1 0.8600 . ?
C10 C21 1.538(4) . ?
C10 C11 1.545(4) . ?
C10 C31 1.546(4) . ?
C11 C16 1.393(4) . ?
C11 C12 1.395(4) . ?
C32 C31 1.391(4) . ?
C32 C33 1.395(4) . ?
C32 H32 0.9300 . ?
C36 C35 1.391(4) . ?
C36 C31 1.398(4) . ?
C36 H36 0.9300 . ?
C7 C6 1.523(4) . ?
C7 C2 1.532(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C35 C34 1.383(5) . ?
C35 H35 0.9300 . ?
C22 C23 1.388(5) . ?
C22 C21 1.395(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.392(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.383(5) . ?
C24 H24 0.9300 . ?
C14 C15 1.379(5) . ?
C14 C13 1.389(5) . ?
C14 H14 0.9300 . ?
C41 C46 1.386(5) . ?
C41 C42 1.397(5) . ?
C41 C40 1.516(5) . ?
C12 C13 1.386(4) . ?
C12 H12 0.9300 . ?
C16 C15 1.392(4) . ?
C16 H16 0.9300 . ?
C26 C25 1.389(5) . ?
C26 C21 1.394(4) . ?
C26 H26 0.9300 . ?
C8 N4 1.346(5) . ?
C8 N3 1.357(4) . ?
C4 C3 1.527(4) . ?
C4 C5 1.533(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C2 C3 1.539(4) . ?
C2 H2A 0.9800 . ?
C3 N4 1.459(4) . ?
C3 H3 0.9800 . ?
C42 C43 1.380(5) . ?
C42 H42 0.9300 . ?
C40 N3 1.460(5) . ?
C40 C47 1.527(5) . ?
C40 H40 0.9800 . ?
C33 C34 1.385(5) . ?
C33 H33 0.9300 . ?
C15 H15 0.9300 . ?
C25 H25 0.9300 . ?
C34 H34 0.9300 . ?
C6 C5 1.515(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C46 C45 1.388(6) . ?
C46 H46 0.9300 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C13 H13 0.9300 . ?
C43 C44 1.386(6) . ?
C43 H43 0.9300 . ?
C45 C44 1.380(6) . ?
C45 H45 0.9300 . ?
C44 H44 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
N4 H4 0.8601 . ?
N3 H3A 0.8601 . ?

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
C1 N2 C2 126.6(2) . . ?
C1 N2 H2 116.7 . . ?
C2 N2 H2 116.6 . . ?
C1 N1 C10 130.5(2) . . ?
C1 N1 H1 115.4 . . ?
C10 N1 H1 114.0 . . ?
N1 C10 C21 111.0(2) . . ?
N1 C10 C11 109.6(2) . . ?
C21 C10 C11 112.7(2) . . ?
N1 C10 C31 104.4(2) . . ?
C21 C10 C31 108.5(2) . . ?
C11 C10 C31 110.4(2) . . ?
C16 C11 C12 118.4(3) . . ?
C16 C11 C10 122.3(3) . . ?
C12 C11 C10 119.3(3) . . ?
C31 C32 C33 120.4(3) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C35 C36 C31 120.7(3) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
C32 C31 C36 118.6(3) . . ?
C32 C31 C10 123.6(3) . . ?
C36 C31 C10 117.8(3) . . ?
N2 C1 N1 118.1(3) . . ?
N2 C1 S1 123.7(2) . . ?
N1 C1 S1 118.2(2) . . ?
C6 C7 C2 111.8(3) . . ?
C6 C7 H7A 109.3 . . ?
C2 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
C2 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
C34 C35 C36 120.1(3) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 120.2(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 119.5(3) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C15 C14 C13 119.4(3) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C46 C41 C42 118.3(3) . . ?
C46 C41 C40 120.8(3) . . ?
C42 C41 C40 120.9(3) . . ?
C13 C12 C11 120.9(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C15 C16 C11 120.5(3) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
C25 C26 C21 120.5(3) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C26 C21 C22 118.8(3) . . ?
C26 C21 C10 122.9(3) . . ?
C22 C21 C10 118.3(2) . . ?
N4 C8 N3 113.7(3) . . ?
N4 C8 S2 124.2(2) . . ?
N3 C8 S2 122.0(3) . . ?
C3 C4 C5 111.9(2) . . ?
C3 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
N2 C2 C7 108.8(2) . . ?
N2 C2 C3 110.6(3) . . ?
C7 C2 C3 112.1(2) . . ?
N2 C2 H2A 108.4 . . ?
C7 C2 H2A 108.4 . . ?
C3 C2 H2A 108.4 . . ?
N4 C3 C4 111.2(2) . . ?
N4 C3 C2 107.8(2) . . ?
C4 C3 C2 111.0(3) . . ?
N4 C3 H3 108.9 . . ?
C4 C3 H3 108.9 . . ?
C2 C3 H3 108.9 . . ?
C43 C42 C41 120.7(4) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
N3 C40 C41 112.4(3) . . ?
N3 C40 C47 108.4(3) . . ?
C41 C40 C47 111.1(3) . . ?
N3 C40 H40 108.3 . . ?
C41 C40 H40 108.3 . . ?
C47 C40 H40 108.3 . . ?
C34 C33 C32 120.3(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C14 C15 C16 120.6(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C24 C25 C26 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C35 C34 C33 119.8(3) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C5 C6 C7 110.5(3) . . ?
C5 C6 H6A 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C41 C46 C45 121.2(4) . . ?
C41 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C6 C5 C4 110.5(3) . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C12 C13 C14 120.2(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C42 C43 C44 120.3(3) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C44 C45 C46 119.9(4) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C45 C44 C43 119.7(4) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C40 C47 H47A 109.5 . . ?
C40 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C40 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C8 N4 C3 125.6(3) . . ?
C8 N4 H4 114.3 . . ?
C3 N4 H4 117.2 . . ?
C8 N3 C40 123.8(3) . . ?
C8 N3 H3A 115.8 . . ?
C40 N3 H3A 115.9 . . ?

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 N1 C10 C21 81.0(4) . . . . ?
C1 N1 C10 C11 -44.1(4) . . . . ?
C1 N1 C10 C31 -162.3(3) . . . . ?
N1 C10 C11 C16 139.9(3) . . . . ?
C21 C10 C11 C16 15.8(4) . . . . ?
C31 C10 C11 C16 -105.7(3) . . . . ?
N1 C10 C11 C12 -41.8(3) . . . . ?
C21 C10 C11 C12 -165.9(2) . . . . ?
C31 C10 C11 C12 72.6(3) . . . . ?
C33 C32 C31 C36 1.2(5) . . . . ?
C33 C32 C31 C10 -178.8(3) . . . . ?
C35 C36 C31 C32 -1.4(5) . . . . ?
C35 C36 C31 C10 178.7(3) . . . . ?
N1 C10 C31 C32 114.3(3) . . . . ?
C21 C10 C31 C32 -127.4(3) . . . . ?
C11 C10 C31 C32 -3.4(4) . . . . ?
N1 C10 C31 C36 -65.8(3) . . . . ?
C21 C10 C31 C36 52.6(3) . . . . ?
C11 C10 C31 C36 176.6(3) . . . . ?
C2 N2 C1 N1 172.8(3) . . . . ?
C2 N2 C1 S1 -7.3(5) . . . . ?
C10 N1 C1 N2 -5.6(5) . . . . ?
C10 N1 C1 S1 174.5(2) . . . . ?
C31 C36 C35 C34 1.1(5) . . . . ?
C21 C22 C23 C24 0.6(5) . . . . ?
C22 C23 C24 C25 0.7(5) . . . . ?
C16 C11 C12 C13 1.3(4) . . . . ?
C10 C11 C12 C13 -177.1(3) . . . . ?
C12 C11 C16 C15 -1.3(4) . . . . ?
C10 C11 C16 C15 177.0(3) . . . . ?
C25 C26 C21 C22 1.1(4) . . . . ?
C25 C26 C21 C10 -179.7(3) . . . . ?
C23 C22 C21 C26 -1.5(4) . . . . ?
C23 C22 C21 C10 179.3(3) . . . . ?
N1 C10 C21 C26 -16.2(4) . . . . ?
C11 C10 C21 C26 107.1(3) . . . . ?
C31 C10 C21 C26 -130.3(3) . . . . ?
N1 C10 C21 C22 163.0(2) . . . . ?
C11 C10 C21 C22 -73.7(3) . . . . ?
C31 C10 C21 C22 48.9(3) . . . . ?
C1 N2 C2 C7 -136.1(3) . . . . ?
C1 N2 C2 C3 100.4(3) . . . . ?
C6 C7 C2 N2 -176.0(3) . . . . ?
C6 C7 C2 C3 -53.3(4) . . . . ?
C5 C4 C3 N4 -173.6(3) . . . . ?
C5 C4 C3 C2 -53.6(4) . . . . ?
N2 C2 C3 N4 -64.9(3) . . . . ?
C7 C2 C3 N4 173.5(2) . . . . ?
N2 C2 C3 C4 173.1(2) . . . . ?
C7 C2 C3 C4 51.5(3) . . . . ?
C46 C41 C42 C43 0.3(5) . . . . ?
C40 C41 C42 C43 -177.7(3) . . . . ?
C46 C41 C40 N3 141.9(3) . . . . ?
C42 C41 C40 N3 -40.1(4) . . . . ?
C46 C41 C40 C47 -96.4(4) . . . . ?
C42 C41 C40 C47 81.5(4) . . . . ?
C31 C32 C33 C34 -0.9(5) . . . . ?
C13 C14 C15 C16 0.1(5) . . . . ?
C11 C16 C15 C14 0.7(4) . . . . ?
C23 C24 C25 C26 -1.0(5) . . . . ?
C21 C26 C25 C24 0.1(4) . . . . ?
C36 C35 C34 C33 -0.7(5) . . . . ?
C32 C33 C34 C35 0.6(5) . . . . ?
C2 C7 C6 C5 56.6(4) . . . . ?
C42 C41 C46 C45 0.2(5) . . . . ?
C40 C41 C46 C45 178.2(3) . . . . ?
C7 C6 C5 C4 -58.2(4) . . . . ?
C3 C4 C5 C6 57.4(4) . . . . ?
C11 C12 C13 C14 -0.5(5) . . . . ?
C15 C14 C13 C12 -0.2(5) . . . . ?
C41 C42 C43 C44 -0.6(5) . . . . ?
C41 C46 C45 C44 -0.4(6) . . . . ?
C46 C45 C44 C43 0.2(6) . . . . ?
C42 C43 C44 C45 0.3(5) . . . . ?
N3 C8 N4 C3 -176.1(3) . . . . ?
S2 C8 N4 C3 6.2(4) . . . . ?
C4 C3 N4 C8 -104.6(4) . . . . ?
C2 C3 N4 C8 133.4(3) . . . . ?
N4 C8 N3 C40 162.4(3) . . . . ?
S2 C8 N3 C40 -19.8(4) . . . . ?
C41 C40 N3 C8 -77.1(4) . . . . ?
C47 C40 N3 C8 159.8(3) . . . . ?
C1 N2 C2 H2A -18.4 . . . . ?

_refine_diff_density_max         0.237
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.042

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1921114'
loop_
_audit_author_name
_audit_author_address
'Agnieszka Czapik'
;Adam Mickiewicz University in Poznan
Poland
;
_audit_update_record             
;
2019-06-05 deposited with the CCDC.	2019-07-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H27 N3 S2'
_chemical_formula_sum            'C27 H27 N3 S2'
_chemical_formula_weight         457.63

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.16800(5)
_cell_length_b                   14.93848(8)
_cell_length_c                   16.29099(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.1361(5)
_cell_angle_gamma                90
_cell_volume                     2443.12(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    25494
_cell_measurement_theta_min      2.7730
_cell_measurement_theta_max      75.3670

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_F_000             968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.113
_shelx_estimated_absorpt_T_min   0.570
_shelx_estimated_absorpt_T_max   0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90144
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5357
_diffrn_reflns_number            31443
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.808
_diffrn_reflns_theta_max         68.248
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8935
_reflns_number_gt                8544
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.920
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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.
;

_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0388P)²+0.5243P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3933 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(5)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         8935
_refine_ls_number_parameters     650
_refine_ls_number_restraints     550
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0754
_refine_ls_wR_factor_gt          0.0733
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
S1A S 0.12237(6) 0.40755(5) 0.17749(4) 0.02550(14) Uani 1 1 d . . . . .
S2A S 0.48205(9) 0.23299(10) 0.25707(7) 0.0774(4) Uani 1 1 d . . . . .
N1A N 0.1119(2) 0.46051(15) 0.33099(12) 0.0208(4) Uani 1 1 d . . . . .
H1A H 0.166010 0.499557 0.316620 0.031 Uiso 1 1 d R U . . .
N2A N 0.0271(2) 0.31965(16) 0.29763(14) 0.0269(5) Uani 1 1 d . . . . .
H2A H 0.006959 0.318212 0.346925 0.040 Uiso 1 1 d R U . . .
N3A N 0.2267(3) 0.1906(2) 0.2727(2) 0.0639(9) Uani 1 1 d . . . . .
C1A C 0.0858(2) 0.39418(18) 0.27425(15) 0.0215(5) Uani 1 1 d . . . . .
C2A C -0.0042(2) 0.23935(19) 0.24833(16) 0.0245(5) Uani 1 1 d . . . . .
H2AA H 0.003366 0.252881 0.189147 0.029 Uiso 1 1 calc R U . . .
C3A C 0.0930(3) 0.1646(2) 0.2794(2) 0.0392(7) Uani 1 1 d . . . . .
H3A H 0.088058 0.153651 0.339367 0.047 Uiso 1 1 calc R U . . .
C4A C 0.0559(4) 0.0776(2) 0.2315(2) 0.0506(9) Uani 1 1 d . . . . .
H4AA H 0.062472 0.086508 0.172032 0.061 Uiso 1 1 calc R U . . .
H4AB H 0.119080 0.029722 0.253497 0.061 Uiso 1 1 calc R U . . .
C5A C -0.0842(4) 0.0497(2) 0.23968(19) 0.0444(8) Uani 1 1 d . . . . .
H5AA H -0.089384 0.037294 0.298787 0.053 Uiso 1 1 calc R U . . .
H5AB H -0.107376 -0.006013 0.207673 0.053 Uiso 1 1 calc R U . . .
C6A C -0.1826(3) 0.1227(2) 0.20770(19) 0.0376(7) Uani 1 1 d . . . . .
H6AA H -0.273204 0.104255 0.215712 0.045 Uiso 1 1 calc R U . . .
H6AB H -0.182976 0.131181 0.147394 0.045 Uiso 1 1 calc R U . . .
C7A C -0.1468(3) 0.2105(2) 0.25283(18) 0.0328(6) Uani 1 1 d . . . . .
H7AA H -0.157687 0.203824 0.311843 0.039 Uiso 1 1 calc R U . . .
H7AB H -0.208972 0.257672 0.227911 0.039 Uiso 1 1 calc R U . . .
C8A C 0.3337(3) 0.2087(2) 0.26581(19) 0.0463(7) Uani 1 1 d . . . . .
C10A C 0.1039(2) 0.45579(17) 0.42131(15) 0.0203(5) Uani 1 1 d . . . . .
C11A C 0.1842(2) 0.37309(18) 0.45802(15) 0.0225(5) Uani 1 1 d . . . . .
C12A C 0.3161(3) 0.36605(19) 0.44446(18) 0.0293(6) Uani 1 1 d . . . . .
H12A H 0.353531 0.411769 0.414847 0.035 Uiso 1 1 calc R U . . .
C13A C 0.3923(3) 0.2927(2) 0.4740(2) 0.0384(7) Uani 1 1 d . . . . .
H13A H 0.482349 0.289078 0.465239 0.046 Uiso 1 1 calc R U . . .
C14A C 0.3395(3) 0.2244(2) 0.51627(19) 0.0387(7) Uani 1 1 d . . . . .
H14A H 0.392466 0.174229 0.536333 0.046 Uiso 1 1 calc R U . . .
C15A C 0.2093(3) 0.2303(2) 0.52868(19) 0.0369(7) Uani 1 1 d . . . . .
H15A H 0.171659 0.183358 0.556768 0.044 Uiso 1 1 calc R U . . .
C16A C 0.1318(3) 0.30442(19) 0.50050(17) 0.0281(6) Uani 1 1 d . . . . .
H16A H 0.042316 0.308051 0.510397 0.034 Uiso 1 1 calc R U . . .
C21A C 0.1652(2) 0.54378(18) 0.45907(15) 0.0206(5) Uani 1 1 d . . . . .
C22A C 0.2574(3) 0.5467(2) 0.53183(17) 0.0296(6) Uani 1 1 d . . . . .
H22A H 0.288793 0.492598 0.558668 0.036 Uiso 1 1 calc R U . . .
C23A C 0.3040(3) 0.6285(2) 0.56556(19) 0.0357(7) Uani 1 1 d . . . . .
H23A H 0.366453 0.629771 0.615538 0.043 Uiso 1 1 calc R U . . .
C24A C 0.2601(3) 0.7077(2) 0.52699(18) 0.0317(6) Uani 1 1 d . . . . .
H24A H 0.291852 0.763404 0.550350 0.038 Uiso 1 1 calc R U . . .
C25A C 0.1697(3) 0.7053(2) 0.45420(18) 0.0292(6) Uani 1 1 d . . . . .
H25A H 0.140705 0.759521 0.426645 0.035 Uiso 1 1 calc R U . . .
C26A C 0.1215(2) 0.62443(18) 0.42135(16) 0.0252(5) Uani 1 1 d . . . . .
H26A H 0.057256 0.623729 0.372149 0.030 Uiso 1 1 calc R U . . .
C31A C -0.0420(2) 0.45704(17) 0.43593(16) 0.0220(5) Uani 1 1 d . . . . .
C32A C -0.0683(3) 0.4597(2) 0.51759(18) 0.0304(6) Uani 1 1 d . . . . .
H32A H 0.003361 0.456245 0.562635 0.036 Uiso 1 1 calc R U . . .
C33A C -0.1977(3) 0.4675(2) 0.5336(2) 0.0393(7) Uani 1 1 d . . . . .
H33A H -0.213819 0.468786 0.589440 0.047 Uiso 1 1 calc R U . . .
C34A C -0.3039(3) 0.4733(2) 0.4688(2) 0.0398(7) Uani 1 1 d . . . . .
H34A H -0.392551 0.477841 0.480010 0.048 Uiso 1 1 calc R U . . .
C35A C -0.2793(3) 0.4723(2) 0.3882(2) 0.0383(7) Uani 1 1 d . . . . .
H35A H -0.351351 0.477072 0.343438 0.046 Uiso 1 1 calc R U . . .
C36A C -0.1490(3) 0.4643(2) 0.37157(18) 0.0297(6) Uani 1 1 d . . . . .
H36A H -0.133418 0.463909 0.315595 0.036 Uiso 1 1 calc R U . . .
S1B S 0.38567(6) 0.58564(5) 0.32040(4) 0.02748(15) Uani 1 1 d . . . . .
N1B N 0.4011(2) 0.53373(15) 0.16724(13) 0.0222(4) Uani 1 1 d . . . . .
H1B H 0.351631 0.491081 0.180451 0.033 Uiso 1 1 d R U . . .
N2B N 0.4862(2) 0.67421(15) 0.20266(14) 0.0239(5) Uani 1 1 d . . . . .
H2B H 0.485917 0.683528 0.150539 0.036 Uiso 1 1 d R U . . .
C1B C 0.4258(2) 0.59961(18) 0.22418(15) 0.0210(5) Uani 1 1 d . . . . .
C2B C 0.4982(3) 0.75516(18) 0.25255(16) 0.0243(5) Uani 1 1 d . . . . .
H2BA H 0.520263 0.736314 0.312048 0.029 Uiso 0.543(18) 1 calc R U P A 1
H2BB H 0.517499 0.739680 0.312988 0.029 Uiso 0.457(18) 1 calc R U P A 2
C10B C 0.4037(2) 0.54075(17) 0.07656(15) 0.0199(5) Uani 1 1 d . . . . .
C11B C 0.3210(2) 0.62360(18) 0.04268(16) 0.0218(5) Uani 1 1 d . . . . .
C12B C 0.1905(3) 0.62943(19) 0.05788(18) 0.0294(6) Uani 1 1 d . . . . .
H12B H 0.154593 0.582802 0.087235 0.035 Uiso 1 1 calc R U . . .
C13B C 0.1125(3) 0.7029(2) 0.0304(2) 0.0372(7) Uani 1 1 d . . . . .
H13B H 0.022564 0.705131 0.039556 0.045 Uiso 1 1 calc R U . . .
C14B C 0.1636(3) 0.7732(2) -0.0101(2) 0.0377(7) Uani 1 1 d . . . . .
H14B H 0.109548 0.823410 -0.028488 0.045 Uiso 1 1 calc R U . . .
C15B C 0.2942(3) 0.7693(2) -0.02334(19) 0.0334(6) Uani 1 1 d . . . . .
H15B H 0.331053 0.817529 -0.050105 0.040 Uiso 1 1 calc R U . . .
C16B C 0.3720(3) 0.69455(19) 0.00251(17) 0.0278(6) Uani 1 1 d . . . . .
H16B H 0.461462 0.692127 -0.007520 0.033 Uiso 1 1 calc R U . . .
C21B C 0.5479(2) 0.54008(17) 0.05802(16) 0.0224(5) Uani 1 1 d . . . . .
C22B C 0.6582(3) 0.53250(19) 0.12019(18) 0.0287(6) Uani 1 1 d . . . . .
H22B H 0.646225 0.531700 0.176837 0.034 Uiso 1 1 calc R U . . .
C23B C 0.7860(3) 0.5261(2) 0.1002(2) 0.0360(7) Uani 1 1 d . . . . .
H23B H 0.860328 0.520837 0.143375 0.043 Uiso 1 1 calc R U . . .
C24B C 0.8057(3) 0.5272(2) 0.0186(2) 0.0378(7) Uani 1 1 d . . . . .
H24B H 0.893163 0.522877 0.005416 0.045 Uiso 1 1 calc R U . . .
C25B C 0.6972(3) 0.5348(2) -0.0441(2) 0.0357(7) Uani 1 1 d . . . . .
H25B H 0.710263 0.536072 -0.100595 0.043 Uiso 1 1 calc R U . . .
C26B C 0.5691(3) 0.54063(19) -0.02472(17) 0.0277(6) Uani 1 1 d . . . . .
H26B H 0.495180 0.545016 -0.068199 0.033 Uiso 1 1 calc R U . . .
C31B C 0.3402(2) 0.45302(17) 0.03881(15) 0.0208(5) Uani 1 1 d . . . . .
C32B C 0.3850(2) 0.37239(18) 0.07540(16) 0.0234(5) Uani 1 1 d . . . . .
H32B H 0.452753 0.372521 0.122837 0.028 Uiso 1 1 calc R U . . .
C33B C 0.3320(3) 0.29141(19) 0.04347(17) 0.0265(6) Uani 1 1 d . . . . .
H33B H 0.361826 0.236812 0.070006 0.032 Uiso 1 1 calc R U . . .
C34B C 0.2355(3) 0.2903(2) -0.02714(18) 0.0293(6) Uani 1 1 d . . . . .
H34B H 0.200863 0.235113 -0.050115 0.035 Uiso 1 1 calc R U . . .
C35B C 0.1906(3) 0.3702(2) -0.06354(18) 0.0322(6) Uani 1 1 d . . . . .
H35B H 0.123843 0.369911 -0.111498 0.039 Uiso 1 1 calc R U . . .
C36B C 0.2417(3) 0.45135(19) -0.03093(16) 0.0269(6) Uani 1 1 d . . . . .
H36B H 0.209180 0.505903 -0.056428 0.032 Uiso 1 1 calc R U . . .
S2B S 0.9972(3) 0.7194(7) 0.2265(3) 0.0597(16) Uani 0.543(18) 1 d . . P A 1
N3B N 0.738(2) 0.7536(17) 0.2484(17) 0.034(3) Uani 0.543(18) 1 d . . P A 1
C3B C 0.613(2) 0.8049(13) 0.2327(11) 0.029(3) Uani 0.543(18) 1 d . . P A 1
H3B H 0.594640 0.820843 0.172308 0.035 Uiso 0.543(18) 1 calc R U P A 1
C4B C 0.616(2) 0.8993(14) 0.2877(16) 0.052(4) Uani 0.543(18) 1 d . . P A 1
H4BA H 0.640583 0.885070 0.347505 0.062 Uiso 0.543(18) 1 calc R U P A 1
H4BB H 0.685027 0.939534 0.271878 0.062 Uiso 0.543(18) 1 calc R U P A 1
C5B C 0.481(2) 0.9482(14) 0.2739(17) 0.062(5) Uani 0.543(18) 1 d . . P A 1
H5BA H 0.486037 1.001579 0.310283 0.075 Uiso 0.543(18) 1 calc R U P A 1
H5BB H 0.460253 0.968515 0.215448 0.075 Uiso 0.543(18) 1 calc R U P A 1
C6B C 0.373(2) 0.8869(14) 0.2931(18) 0.051(4) Uani 0.543(18) 1 d . . P A 1
H6BA H 0.286207 0.917677 0.280425 0.061 Uiso 0.543(18) 1 calc R U P A 1
H6BB H 0.389085 0.872268 0.353182 0.061 Uiso 0.543(18) 1 calc R U P A 1
C7B C 0.369(2) 0.8007(12) 0.2429(13) 0.034(3) Uani 0.543(18) 1 d . . P A 1
H7BA H 0.302148 0.759812 0.260726 0.041 Uiso 0.543(18) 1 calc R U P A 1
H7BB H 0.339761 0.814709 0.183365 0.041 Uiso 0.543(18) 1 calc R U P A 1
C8B C 0.8462(13) 0.7420(8) 0.2368(9) 0.033(2) Uani 0.543(18) 1 d . . P A 1
S2C S 1.0029(3) 0.7685(9) 0.2529(7) 0.072(3) Uani 0.457(18) 1 d . . P A 2
N3C N 0.731(3) 0.770(2) 0.238(2) 0.038(4) Uani 0.457(18) 1 d . . P A 2
C3C C 0.611(2) 0.8202(16) 0.2287(16) 0.030(4) Uani 0.457(18) 1 d . U P A 2
H3C H 0.585988 0.840750 0.169809 0.036 Uiso 0.457(18) 1 calc R U P A 2
C4C C 0.641(2) 0.8931(17) 0.2803(18) 0.040(3) Uani 0.457(18) 1 d . . P A 2
H4CA H 0.718347 0.925850 0.264914 0.047 Uiso 0.457(18) 1 calc R U P A 2
H4CB H 0.664145 0.873197 0.338812 0.047 Uiso 0.457(18) 1 calc R U P A 2
C5C C 0.5211(19) 0.9523(16) 0.2703(17) 0.042(3) Uani 0.457(18) 1 d . . P A 2
H5CA H 0.503977 0.975436 0.212649 0.050 Uiso 0.457(18) 1 calc R U P A 2
H5CB H 0.539274 1.004231 0.308223 0.050 Uiso 0.457(18) 1 calc R U P A 2
C6C C 0.399(3) 0.9045(17) 0.2886(18) 0.044(4) Uani 0.457(18) 1 d . . P A 2
H6CA H 0.321447 0.945390 0.277805 0.053 Uiso 0.457(18) 1 calc R U P A 2
H6CB H 0.411694 0.887565 0.348066 0.053 Uiso 0.457(18) 1 calc R U P A 2
C7C C 0.370(2) 0.8194(14) 0.2345(16) 0.029(3) Uani 0.457(18) 1 d . . P A 2
H7CA H 0.351992 0.835843 0.174891 0.035 Uiso 0.457(18) 1 calc R U P A 2
H7CB H 0.290467 0.788208 0.248637 0.035 Uiso 0.457(18) 1 calc R U P A 2
C8C C 0.8481(19) 0.7738(10) 0.2466(13) 0.042(3) Uani 0.457(18) 1 d . . P A 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
S1A C1A 1.688(2) . ?
S2A C8A 1.580(3) . ?
N1A C1A 1.352(3) . ?
N1A C10A 1.488(3) . ?
N1A H1A 0.8598 . ?
N2A C1A 1.346(3) . ?
N2A C2A 1.451(3) . ?
N2A H2A 0.8601 . ?
N3A C8A 1.143(4) . ?
N3A C3A 1.436(4) . ?
C2A C3A 1.524(4) . ?
C2A C7A 1.526(3) . ?
C2A H2AA 1.0000 . ?
C3A C4A 1.531(4) . ?
C3A H3A 1.0000 . ?
C4A C5A 1.510(5) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C5A C6A 1.515(5) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C6A C7A 1.519(4) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C10A C31A 1.539(3) . ?
C10A C21A 1.541(3) . ?
C10A C11A 1.548(4) . ?
C11A C16A 1.391(4) . ?
C11A C12A 1.397(4) . ?
C12A C13A 1.384(4) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.386(5) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.373(5) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.394(4) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C21A C22A 1.390(4) . ?
C21A C26A 1.393(4) . ?
C22A C23A 1.391(4) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.381(5) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.381(4) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.380(4) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C31A C36A 1.390(4) . ?
C31A C32A 1.399(4) . ?
C32A C33A 1.386(4) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.388(5) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.376(5) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.399(4) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
S1B C1B 1.694(2) . ?
N1B C1B 1.348(3) . ?
N1B C10B 1.485(3) . ?
N1B H1B 0.8601 . ?
N2B C1B 1.345(3) . ?
N2B C2B 1.451(3) . ?
N2B H2B 0.8600 . ?
C2B C3B 1.46(2) . ?
C2B C7B 1.47(2) . ?
C2B C3C 1.60(2) . ?
C2B C7C 1.61(2) . ?
C2B H2BA 1.0000 . ?
C2B H2BB 1.0000 . ?
C10B C21B 1.543(3) . ?
C10B C31B 1.545(3) . ?
C10B C11B 1.548(4) . ?
C11B C16B 1.389(4) . ?
C11B C12B 1.390(4) . ?
C12B C13B 1.386(4) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.384(5) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.380(4) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.394(4) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C21B C22B 1.392(4) . ?
C21B C26B 1.399(4) . ?
C22B C23B 1.392(4) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.376(5) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.385(5) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.391(4) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
C31B C32B 1.388(4) . ?
C31B C36B 1.390(4) . ?
C32B C33B 1.391(4) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.388(4) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.378(4) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.390(4) . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
S2B C8B 1.607(14) . ?
N3B C8B 1.15(2) . ?
N3B C3B 1.48(2) . ?
C3B C4B 1.67(3) . ?
C3B H3B 1.0000 . ?
C4B C5B 1.54(2) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C5B C6B 1.500(17) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C6B C7B 1.52(2) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
S2C C8C 1.563(19) . ?
N3C C8C 1.18(3) . ?
N3C C3C 1.42(3) . ?
C3C C4C 1.38(3) . ?
C3C H3C 1.0000 . ?
C4C C5C 1.50(2) . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C5C C6C 1.504(18) . ?
C5C H5CA 0.9900 . ?
C5C H5CB 0.9900 . ?
C6C C7C 1.55(3) . ?
C6C H6CA 0.9900 . ?
C6C H6CB 0.9900 . ?
C7C H7CA 0.9900 . ?
C7C H7CB 0.9900 . ?

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
C1A N1A C10A 127.3(2) . . ?
C1A N1A H1A 112.0 . . ?
C10A N1A H1A 116.1 . . ?
C1A N2A C2A 126.5(2) . . ?
C1A N2A H2A 117.8 . . ?
C2A N2A H2A 115.6 . . ?
C8A N3A C3A 177.6(4) . . ?
N2A C1A N1A 117.4(2) . . ?
N2A C1A S1A 122.36(19) . . ?
N1A C1A S1A 120.23(19) . . ?
N2A C2A C3A 110.4(2) . . ?
N2A C2A C7A 109.5(2) . . ?
C3A C2A C7A 110.4(2) . . ?
N2A C2A H2AA 108.8 . . ?
C3A C2A H2AA 108.8 . . ?
C7A C2A H2AA 108.8 . . ?
N3A C3A C2A 110.4(3) . . ?
N3A C3A C4A 110.5(3) . . ?
C2A C3A C4A 111.0(2) . . ?
N3A C3A H3A 108.3 . . ?
C2A C3A H3A 108.3 . . ?
C4A C3A H3A 108.3 . . ?
C5A C4A C3A 110.4(3) . . ?
C5A C4A H4AA 109.6 . . ?
C3A C4A H4AA 109.6 . . ?
C5A C4A H4AB 109.6 . . ?
C3A C4A H4AB 109.6 . . ?
H4AA C4A H4AB 108.1 . . ?
C4A C5A C6A 110.5(3) . . ?
C4A C5A H5AA 109.5 . . ?
C6A C5A H5AA 109.5 . . ?
C4A C5A H5AB 109.5 . . ?
C6A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 108.1 . . ?
C5A C6A C7A 111.1(2) . . ?
C5A C6A H6AA 109.4 . . ?
C7A C6A H6AA 109.4 . . ?
C5A C6A H6AB 109.4 . . ?
C7A C6A H6AB 109.4 . . ?
H6AA C6A H6AB 108.0 . . ?
C6A C7A C2A 112.2(2) . . ?
C6A C7A H7AA 109.2 . . ?
C2A C7A H7AA 109.2 . . ?
C6A C7A H7AB 109.2 . . ?
C2A C7A H7AB 109.2 . . ?
H7AA C7A H7AB 107.9 . . ?
N3A C8A S2A 179.4(4) . . ?
N1A C10A C31A 111.0(2) . . ?
N1A C10A C21A 105.79(19) . . ?
C31A C10A C21A 105.48(19) . . ?
N1A C10A C11A 108.15(19) . . ?
C31A C10A C11A 114.4(2) . . ?
C21A C10A C11A 111.78(19) . . ?
C16A C11A C12A 118.5(2) . . ?
C16A C11A C10A 124.1(2) . . ?
C12A C11A C10A 117.4(2) . . ?
C13A C12A C11A 120.2(3) . . ?
C13A C12A H12A 119.9 . . ?
C11A C12A H12A 119.9 . . ?
C12A C13A C14A 121.0(3) . . ?
C12A C13A H13A 119.5 . . ?
C14A C13A H13A 119.5 . . ?
C15A C14A C13A 119.0(3) . . ?
C15A C14A H14A 120.5 . . ?
C13A C14A H14A 120.5 . . ?
C14A C15A C16A 120.7(3) . . ?
C14A C15A H15A 119.7 . . ?
C16A C15A H15A 119.7 . . ?
C11A C16A C15A 120.6(3) . . ?
C11A C16A H16A 119.7 . . ?
C15A C16A H16A 119.7 . . ?
C22A C21A C26A 118.3(2) . . ?
C22A C21A C10A 122.9(2) . . ?
C26A C21A C10A 118.7(2) . . ?
C21A C22A C23A 120.4(3) . . ?
C21A C22A H22A 119.8 . . ?
C23A C22A H22A 119.8 . . ?
C24A C23A C22A 120.5(3) . . ?
C24A C23A H23A 119.7 . . ?
C22A C23A H23A 119.7 . . ?
C25A C24A C23A 119.5(3) . . ?
C25A C24A H24A 120.3 . . ?
C23A C24A H24A 120.3 . . ?
C26A C25A C24A 120.2(3) . . ?
C26A C25A H25A 119.9 . . ?
C24A C25A H25A 119.9 . . ?
C25A C26A C21A 121.1(2) . . ?
C25A C26A H26A 119.4 . . ?
C21A C26A H26A 119.4 . . ?
C36A C31A C32A 118.0(2) . . ?
C36A C31A C10A 122.8(2) . . ?
C32A C31A C10A 118.8(2) . . ?
C33A C32A C31A 120.8(3) . . ?
C33A C32A H32A 119.6 . . ?
C31A C32A H32A 119.6 . . ?
C32A C33A C34A 120.6(3) . . ?
C32A C33A H33A 119.7 . . ?
C34A C33A H33A 119.7 . . ?
C35A C34A C33A 119.2(3) . . ?
C35A C34A H34A 120.4 . . ?
C33A C34A H34A 120.4 . . ?
C34A C35A C36A 120.4(3) . . ?
C34A C35A H35A 119.8 . . ?
C36A C35A H35A 119.8 . . ?
C31A C36A C35A 120.9(3) . . ?
C31A C36A H36A 119.6 . . ?
C35A C36A H36A 119.6 . . ?
C1B N1B C10B 127.0(2) . . ?
C1B N1B H1B 114.9 . . ?
C10B N1B H1B 113.9 . . ?
C1B N2B C2B 123.1(2) . . ?
C1B N2B H2B 117.5 . . ?
C2B N2B H2B 113.9 . . ?
N2B C1B N1B 117.9(2) . . ?
N2B C1B S1B 122.01(19) . . ?
N1B C1B S1B 120.05(19) . . ?
N2B C2B C3B 107.4(7) . . ?
N2B C2B C7B 109.4(8) . . ?
C3B C2B C7B 118.2(12) . . ?
N2B C2B C3C 111.8(9) . . ?
N2B C2B C7C 113.6(9) . . ?
C3C C2B C7C 100.6(12) . . ?
N2B C2B H2BA 107.1 . . ?
C3B C2B H2BA 107.1 . . ?
C7B C2B H2BA 107.1 . . ?
N2B C2B H2BB 110.2 . . ?
C3C C2B H2BB 110.2 . . ?
C7C C2B H2BB 110.2 . . ?
N1B C10B C21B 111.2(2) . . ?
N1B C10B C31B 105.29(19) . . ?
C21B C10B C31B 105.47(19) . . ?
N1B C10B C11B 108.5(2) . . ?
C21B C10B C11B 114.5(2) . . ?
C31B C10B C11B 111.53(19) . . ?
C16B C11B C12B 118.3(3) . . ?
C16B C11B C10B 123.7(2) . . ?
C12B C11B C10B 117.8(2) . . ?
C13B C12B C11B 120.3(3) . . ?
C13B C12B H12B 119.8 . . ?
C11B C12B H12B 119.8 . . ?
C14B C13B C12B 121.0(3) . . ?
C14B C13B H13B 119.5 . . ?
C12B C13B H13B 119.5 . . ?
C15B C14B C13B 119.1(3) . . ?
C15B C14B H14B 120.5 . . ?
C13B C14B H14B 120.5 . . ?
C14B C15B C16B 120.1(3) . . ?
C14B C15B H15B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C11B C16B C15B 121.1(3) . . ?
C11B C16B H16B 119.5 . . ?
C15B C16B H16B 119.5 . . ?
C22B C21B C26B 118.1(2) . . ?
C22B C21B C10B 122.6(2) . . ?
C26B C21B C10B 119.1(2) . . ?
C23B C22B C21B 120.7(3) . . ?
C23B C22B H22B 119.7 . . ?
C21B C22B H22B 119.7 . . ?
C24B C23B C22B 120.6(3) . . ?
C24B C23B H23B 119.7 . . ?
C22B C23B H23B 119.7 . . ?
C23B C24B C25B 119.6(3) . . ?
C23B C24B H24B 120.2 . . ?
C25B C24B H24B 120.2 . . ?
C24B C25B C26B 120.1(3) . . ?
C24B C25B H25B 119.9 . . ?
C26B C25B H25B 119.9 . . ?
C25B C26B C21B 120.8(3) . . ?
C25B C26B H26B 119.6 . . ?
C21B C26B H26B 119.6 . . ?
C32B C31B C36B 118.7(2) . . ?
C32B C31B C10B 118.5(2) . . ?
C36B C31B C10B 122.8(2) . . ?
C31B C32B C33B 120.8(2) . . ?
C31B C32B H32B 119.6 . . ?
C33B C32B H32B 119.6 . . ?
C34B C33B C32B 120.1(3) . . ?
C34B C33B H33B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C35B C34B C33B 119.3(3) . . ?
C35B C34B H34B 120.4 . . ?
C33B C34B H34B 120.4 . . ?
C34B C35B C36B 120.8(2) . . ?
C34B C35B H35B 119.6 . . ?
C36B C35B H35B 119.6 . . ?
C35B C36B C31B 120.3(3) . . ?
C35B C36B H36B 119.8 . . ?
C31B C36B H36B 119.8 . . ?
C8B N3B C3B 150(2) . . ?
C2B C3B N3B 113.3(16) . . ?
C2B C3B C4B 105.0(14) . . ?
N3B C3B C4B 113.7(19) . . ?
C2B C3B H3B 108.2 . . ?
N3B C3B H3B 108.2 . . ?
C4B C3B H3B 108.2 . . ?
C5B C4B C3B 112.5(17) . . ?
C5B C4B H4BA 109.1 . . ?
C3B C4B H4BA 109.1 . . ?
C5B C4B H4BB 109.1 . . ?
C3B C4B H4BB 109.1 . . ?
H4BA C4B H4BB 107.8 . . ?
C6B C5B C4B 110.1(17) . . ?
C6B C5B H5BA 109.6 . . ?
C4B C5B H5BA 109.6 . . ?
C6B C5B H5BB 109.6 . . ?
C4B C5B H5BB 109.6 . . ?
H5BA C5B H5BB 108.2 . . ?
C5B C6B C7B 111.4(19) . . ?
C5B C6B H6BA 109.4 . . ?
C7B C6B H6BA 109.4 . . ?
C5B C6B H6BB 109.4 . . ?
C7B C6B H6BB 109.4 . . ?
H6BA C6B H6BB 108.0 . . ?
C2B C7B C6B 112.6(15) . . ?
C2B C7B H7BA 109.1 . . ?
C6B C7B H7BA 109.1 . . ?
C2B C7B H7BB 109.1 . . ?
C6B C7B H7BB 109.1 . . ?
H7BA C7B H7BB 107.8 . . ?
N3B C8B S2B 175.2(16) . . ?
C8C N3C C3C 146(3) . . ?
C4C C3C N3C 104(2) . . ?
C4C C3C C2B 115.6(19) . . ?
N3C C3C C2B 107(2) . . ?
C4C C3C H3C 109.9 . . ?
N3C C3C H3C 109.9 . . ?
C2B C3C H3C 109.9 . . ?
C3C C4C C5C 107(2) . . ?
C3C C4C H4CA 110.2 . . ?
C5C C4C H4CA 110.2 . . ?
C3C C4C H4CB 110.2 . . ?
C5C C4C H4CB 110.2 . . ?
H4CA C4C H4CB 108.5 . . ?
C4C C5C C6C 112.5(19) . . ?
C4C C5C H5CA 109.1 . . ?
C6C C5C H5CA 109.1 . . ?
C4C C5C H5CB 109.1 . . ?
C6C C5C H5CB 109.1 . . ?
H5CA C5C H5CB 107.8 . . ?
C5C C6C C7C 112(2) . . ?
C5C C6C H6CA 109.3 . . ?
C7C C6C H6CA 109.3 . . ?
C5C C6C H6CB 109.3 . . ?
C7C C6C H6CB 109.3 . . ?
H6CA C6C H6CB 108.0 . . ?
C6C C7C C2B 108.0(18) . . ?
C6C C7C H7CA 110.1 . . ?
C2B C7C H7CA 110.1 . . ?
C6C C7C H7CB 110.1 . . ?
C2B C7C H7CB 110.1 . . ?
H7CA C7C H7CB 108.4 . . ?
N3C C8C S2C 174(2) . . ?

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
C2A N2A C1A N1A -177.1(2) . . . . ?
C2A N2A C1A S1A 4.7(4) . . . . ?
C10A N1A C1A N2A 11.0(4) . . . . ?
C10A N1A C1A S1A -170.86(18) . . . . ?
C1A N2A C2A C3A 105.4(3) . . . . ?
C1A N2A C2A C7A -132.9(3) . . . . ?
N2A C2A C3A N3A -60.6(3) . . . . ?
C7A C2A C3A N3A 178.2(2) . . . . ?
N2A C2A C3A C4A 176.5(3) . . . . ?
C7A C2A C3A C4A 55.2(3) . . . . ?
N3A C3A C4A C5A 179.2(3) . . . . ?
C2A C3A C4A C5A -58.0(4) . . . . ?
C3A C4A C5A C6A 58.2(4) . . . . ?
C4A C5A C6A C7A -56.8(3) . . . . ?
C5A C6A C7A C2A 54.9(3) . . . . ?
N2A C2A C7A C6A -175.7(2) . . . . ?
C3A C2A C7A C6A -54.0(3) . . . . ?
C1A N1A C10A C31A -75.1(3) . . . . ?
C1A N1A C10A C21A 170.9(2) . . . . ?
C1A N1A C10A C11A 51.0(3) . . . . ?
N1A C10A C11A C16A -123.8(3) . . . . ?
C31A C10A C11A C16A 0.3(4) . . . . ?
C21A C10A C11A C16A 120.1(3) . . . . ?
N1A C10A C11A C12A 53.6(3) . . . . ?
C31A C10A C11A C12A 177.8(2) . . . . ?
C21A C10A C11A C12A -62.5(3) . . . . ?
C16A C11A C12A C13A -0.9(4) . . . . ?
C10A C11A C12A C13A -178.5(2) . . . . ?
C11A C12A C13A C14A 1.0(5) . . . . ?
C12A C13A C14A C15A 0.0(5) . . . . ?
C13A C14A C15A C16A -1.0(5) . . . . ?
C12A C11A C16A C15A -0.1(4) . . . . ?
C10A C11A C16A C15A 177.3(2) . . . . ?
C14A C15A C16A C11A 1.1(5) . . . . ?
N1A C10A C21A C22A -133.7(2) . . . . ?
C31A C10A C21A C22A 108.6(3) . . . . ?
C11A C10A C21A C22A -16.2(3) . . . . ?
N1A C10A C21A C26A 49.8(3) . . . . ?
C31A C10A C21A C26A -67.8(3) . . . . ?
C11A C10A C21A C26A 167.3(2) . . . . ?
C26A C21A C22A C23A 0.0(4) . . . . ?
C10A C21A C22A C23A -176.4(3) . . . . ?
C21A C22A C23A C24A -0.5(5) . . . . ?
C22A C23A C24A C25A -0.3(4) . . . . ?
C23A C24A C25A C26A 1.5(4) . . . . ?
C24A C25A C26A C21A -1.9(4) . . . . ?
C22A C21A C26A C25A 1.2(4) . . . . ?
C10A C21A C26A C25A 177.8(2) . . . . ?
N1A C10A C31A C36A -1.7(3) . . . . ?
C21A C10A C31A C36A 112.4(3) . . . . ?
C11A C10A C31A C36A -124.4(3) . . . . ?
N1A C10A C31A C32A -175.3(2) . . . . ?
C21A C10A C31A C32A -61.2(3) . . . . ?
C11A C10A C31A C32A 62.0(3) . . . . ?
C36A C31A C32A C33A 1.4(4) . . . . ?
C10A C31A C32A C33A 175.3(3) . . . . ?
C31A C32A C33A C34A -0.4(5) . . . . ?
C32A C33A C34A C35A -0.7(5) . . . . ?
C33A C34A C35A C36A 0.9(5) . . . . ?
C32A C31A C36A C35A -1.3(4) . . . . ?
C10A C31A C36A C35A -174.9(3) . . . . ?
C34A C35A C36A C31A 0.2(5) . . . . ?
C2B N2B C1B N1B 169.4(2) . . . . ?
C2B N2B C1B S1B -12.6(3) . . . . ?
C10B N1B C1B N2B -15.4(4) . . . . ?
C10B N1B C1B S1B 166.58(19) . . . . ?
C1B N2B C2B C3B 155.8(9) . . . . ?
C1B N2B C2B C7B -74.8(9) . . . . ?
C1B N2B C2B C3C 162.0(11) . . . . ?
C1B N2B C2B C7C -85.0(10) . . . . ?
C1B N1B C10B C21B 77.8(3) . . . . ?
C1B N1B C10B C31B -168.4(2) . . . . ?
C1B N1B C10B C11B -48.9(3) . . . . ?
N1B C10B C11B C16B 121.6(3) . . . . ?
C21B C10B C11B C16B -3.2(4) . . . . ?
C31B C10B C11B C16B -122.9(3) . . . . ?
N1B C10B C11B C12B -54.4(3) . . . . ?
C21B C10B C11B C12B -179.2(2) . . . . ?
C31B C10B C11B C12B 61.1(3) . . . . ?
C16B C11B C12B C13B 2.5(4) . . . . ?
C10B C11B C12B C13B 178.8(3) . . . . ?
C11B C12B C13B C14B -2.1(5) . . . . ?
C12B C13B C14B C15B 0.2(5) . . . . ?
C13B C14B C15B C16B 1.2(5) . . . . ?
C12B C11B C16B C15B -1.1(4) . . . . ?
C10B C11B C16B C15B -177.1(2) . . . . ?
C14B C15B C16B C11B -0.8(4) . . . . ?
N1B C10B C21B C22B 0.8(3) . . . . ?
C31B C10B C21B C22B -112.8(3) . . . . ?
C11B C10B C21B C22B 124.2(3) . . . . ?
N1B C10B C21B C26B 176.1(2) . . . . ?
C31B C10B C21B C26B 62.5(3) . . . . ?
C11B C10B C21B C26B -60.5(3) . . . . ?
C26B C21B C22B C23B 0.3(4) . . . . ?
C10B C21B C22B C23B 175.6(2) . . . . ?
C21B C22B C23B C24B 0.1(5) . . . . ?
C22B C23B C24B C25B 0.0(5) . . . . ?
C23B C24B C25B C26B -0.4(5) . . . . ?
C24B C25B C26B C21B 0.8(5) . . . . ?
C22B C21B C26B C25B -0.8(4) . . . . ?
C10B C21B C26B C25B -176.3(3) . . . . ?
N1B C10B C31B C32B -48.9(3) . . . . ?
C21B C10B C31B C32B 68.8(3) . . . . ?
C11B C10B C31B C32B -166.3(2) . . . . ?
N1B C10B C31B C36B 132.2(2) . . . . ?
C21B C10B C31B C36B -110.1(3) . . . . ?
C11B C10B C31B C36B 14.8(3) . . . . ?
C36B C31B C32B C33B -0.5(4) . . . . ?
C10B C31B C32B C33B -179.5(2) . . . . ?
C31B C32B C33B C34B 1.7(4) . . . . ?
C32B C33B C34B C35B -1.8(4) . . . . ?
C33B C34B C35B C36B 0.7(4) . . . . ?
C34B C35B C36B C31B 0.5(4) . . . . ?
C32B C31B C36B C35B -0.7(4) . . . . ?
C10B C31B C36B C35B 178.3(2) . . . . ?
N2B C2B C3B N3B -58.4(17) . . . . ?
C7B C2B C3B N3B 177.4(17) . . . . ?
N2B C2B C3B C4B 176.9(12) . . . . ?
C7B C2B C3B C4B 52.7(18) . . . . ?
C8B N3B C3B C2B 159(5) . . . . ?
C8B N3B C3B C4B -81(6) . . . . ?
C2B C3B C4B C5B -52(2) . . . . ?
N3B C3B C4B C5B -176.6(18) . . . . ?
C3B C4B C5B C6B 56(3) . . . . ?
C4B C5B C6B C7B -55(3) . . . . ?
N2B C2B C7B C6B -179.7(13) . . . . ?
C3B C2B C7B C6B -56.4(19) . . . . ?
C5B C6B C7B C2B 54(2) . . . . ?
C8C N3C C3C C4C -36(6) . . . . ?
C8C N3C C3C C2B -159(5) . . . . ?
N2B C2B C3C C4C -171.7(18) . . . . ?
C7C C2B C3C C4C 67(2) . . . . ?
N2B C2B C3C N3C -56(2) . . . . ?
C7C C2B C3C N3C -177(2) . . . . ?
N3C C3C C4C C5C 177(2) . . . . ?
C2B C3C C4C C5C -66(3) . . . . ?
C3C C4C C5C C6C 57(3) . . . . ?
C4C C5C C6C C7C -56(3) . . . . ?
C5C C6C C7C C2B 58(2) . . . . ?
N2B C2B C7C C6C -177.4(13) . . . . ?
C3C C2B C7C C6C -57.8(19) . . . . ?
C11B C10B N1B H1B 106.5 . . . . ?
C31B C10B N1B H1B -13.0 . . . . ?
C21B C10B N1B H1B -126.7 . . . . ?
C1B N2B C2B H2BA 41.0 . . . . ?
C1B N2B C2B H2BB 39.2 . . . . ?
C31A C10A N1A H1A 131.1 . . . . ?
C11A C10A N1A H1A -102.7 . . . . ?
C21A C10A N1A H1A 17.2 . . . . ?
C1A N2A C2A H2AA -14.0 . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1B H1B S1A 0.86 2.64 3.430(2) 153.7 . yes
N1A H1A S1B 0.86 2.57 3.381(2) 157.7 . yes

_refine_diff_density_max         0.233
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.040

####################################################################### 
# 
# 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_4a_h2o
_database_code_depnum_ccdc_archive 'CCDC 1921117'
loop_
_audit_author_name
_audit_author_address
'Agnieszka Czapik'
;Adam Mickiewicz University in Poznan
Poland
;
_audit_update_record             
;
2019-06-05 deposited with the CCDC.	2019-07-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '0.42(H2 O), 0.08(H2 O), C26 H29 N3 S'
_chemical_formula_sum            'C26 H30 N3 O0.5 S'
_chemical_formula_weight         424.31

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   14.3834(2)
_cell_length_b                   10.69410(10)
_cell_length_c                   29.8026(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.643(2)
_cell_angle_gamma                90
_cell_volume                     4532.10(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    13347
_cell_measurement_theta_min      2.9760
_cell_measurement_theta_max      74.8990

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_F_000             1814
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.411
_shelx_estimated_absorpt_T_min   0.766
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80923
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5357
_diffrn_reflns_number            28813
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         4.502
_diffrn_reflns_theta_max         70.057
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8563
_reflns_number_gt                7400
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.888
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.998

_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.
;

_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+2.8727P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2987 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(10)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         8563
_refine_ls_number_parameters     555
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1525
_refine_ls_wR_factor_gt          0.1446
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.207
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O1W O 0.5272(3) 0.2341(4) 0.45429(17) 0.0679(11) Uani 0.84 1 d . . P . .
H1WA H 0.531573 0.217710 0.486991 0.102 Uiso 0.84 1 d R U P . .
H1WB H 0.504303 0.162190 0.435241 0.102 Uiso 0.84 1 d R U P . .
O2W O 1.000000 -0.1937(16) 0.000000 0.069(5) Uani 0.29 2 d S T P . .
C10B C 0.7036(3) 0.1466(3) 0.10881(14) 0.0358(8) Uani 1 1 d . . . . .
C11B C 0.7674(3) 0.1420(3) 0.15515(14) 0.0375(8) Uani 1 1 d . . . . .
C16B C 0.8641(3) 0.1275(4) 0.16030(15) 0.0457(9) Uani 1 1 d . . . . .
H16B H 0.894170 0.120421 0.134148 0.055 Uiso 1 1 calc R U . . .
C15B C 0.9174(3) 0.1233(6) 0.20289(18) 0.0632(13) Uani 1 1 d . . . . .
H15B H 0.983671 0.113441 0.205677 0.076 Uiso 1 1 calc R U . . .
C14B C 0.8754(4) 0.1332(7) 0.24129(18) 0.0674(14) Uani 1 1 d . . . . .
H14B H 0.912284 0.130375 0.270530 0.081 Uiso 1 1 calc R U . . .
C13B C 0.7783(3) 0.1474(6) 0.23672(17) 0.0583(12) Uani 1 1 d . . . . .
H13B H 0.748579 0.153616 0.263036 0.070 Uiso 1 1 calc R U . . .
C12B C 0.7252(3) 0.1525(4) 0.19466(15) 0.0448(9) Uani 1 1 d . . . . .
H12B H 0.659069 0.163188 0.192062 0.054 Uiso 1 1 calc R U . . .
C31B C 0.7578(3) 0.1520(4) 0.06791(14) 0.0386(8) Uani 1 1 d . . . . .
C32B C 0.7533(3) 0.2540(4) 0.03854(15) 0.0444(9) Uani 1 1 d . . . . .
H32B H 0.716659 0.325018 0.043671 0.053 Uiso 1 1 calc R U . . .
C33B C 0.8023(3) 0.2521(5) 0.00192(16) 0.0526(11) Uani 1 1 d . . . . .
H33B H 0.798389 0.321800 -0.018045 0.063 Uiso 1 1 calc R U . . .
C34B C 0.8566(3) 0.1503(5) -0.00597(15) 0.0542(11) Uani 1 1 d . . . . .
H34B H 0.890962 0.150554 -0.030831 0.065 Uiso 1 1 calc R U . . .
C35B C 0.8606(3) 0.0491(4) 0.02235(17) 0.0531(11) Uani 1 1 d . . . . .
H35B H 0.896841 -0.021840 0.016688 0.064 Uiso 1 1 calc R U . . .
C36B C 0.8123(3) 0.0491(4) 0.05913(15) 0.0440(9) Uani 1 1 d . . . . .
H36B H 0.816235 -0.021532 0.078650 0.053 Uiso 1 1 calc R U . . .
C21B C 0.6385(3) 0.0308(3) 0.10236(14) 0.0365(8) Uani 1 1 d . . . . .
C26B C 0.5672(3) 0.0270(4) 0.06526(14) 0.0430(9) Uani 1 1 d . . . . .
H26B H 0.559613 0.094848 0.044435 0.052 Uiso 1 1 calc R U . . .
C25B C 0.5073(3) -0.0745(4) 0.05846(17) 0.0484(10) Uani 1 1 d . . . . .
H25B H 0.457795 -0.074632 0.033466 0.058 Uiso 1 1 calc R U . . .
C24B C 0.5186(3) -0.1759(4) 0.08758(16) 0.0472(10) Uani 1 1 d . . . . .
H24B H 0.477511 -0.245743 0.082632 0.057 Uiso 1 1 calc R U . . .
C23B C 0.5902(3) -0.1741(4) 0.12385(17) 0.0487(10) Uani 1 1 d . . . . .
H23B H 0.599241 -0.243717 0.143820 0.058 Uiso 1 1 calc R U . . .
C22B C 0.6495(3) -0.0708(3) 0.13143(16) 0.0423(9) Uani 1 1 d . . . . .
H22B H 0.697985 -0.070152 0.156858 0.051 Uiso 1 1 calc R U . . .
C10A C 0.7723(3) 0.8559(4) 0.38896(14) 0.0407(9) Uani 1 1 d . . . . .
C11A C 0.7062(3) 0.8614(4) 0.34340(14) 0.0408(9) Uani 1 1 d . . . . .
C16A C 0.7429(3) 0.8364(4) 0.30319(15) 0.0489(10) Uani 1 1 d . . . . .
H16A H 0.807378 0.814426 0.304911 0.059 Uiso 1 1 calc R U . . .
C15A C 0.6875(4) 0.8430(5) 0.26140(17) 0.0574(12) Uani 1 1 d . . . . .
H15A H 0.713992 0.824898 0.234789 0.069 Uiso 1 1 calc R U . . .
C14A C 0.5943(4) 0.8755(5) 0.2577(2) 0.0655(13) Uani 1 1 d . . . . .
H14A H 0.556469 0.880712 0.228751 0.079 Uiso 1 1 calc R U . . .
C13A C 0.5559(4) 0.9006(5) 0.2969(2) 0.0642(13) Uani 1 1 d . . . . .
H13A H 0.491364 0.922632 0.294784 0.077 Uiso 1 1 calc R U . . .
C12A C 0.6116(3) 0.8934(4) 0.33899(17) 0.0500(10) Uani 1 1 d . . . . .
H12A H 0.584556 0.910813 0.365489 0.060 Uiso 1 1 calc R U . . .
C31A C 0.8386(3) 0.9700(4) 0.39389(14) 0.0407(9) Uani 1 1 d . . . . .
C36A C 0.8303(3) 1.0694(4) 0.36374(17) 0.0499(10) Uani 1 1 d . . . . .
H36A H 0.781945 1.068117 0.338248 0.060 Uiso 1 1 calc R U . . .
C35A C 0.8914(4) 1.1711(4) 0.37000(17) 0.0555(12) Uani 1 1 d . . . . .
H35A H 0.883913 1.238413 0.348984 0.067 Uiso 1 1 calc R U . . .
C34A C 0.9622(3) 1.1745(4) 0.40632(17) 0.0530(11) Uani 1 1 d . . . . .
H34A H 1.004793 1.242914 0.410268 0.064 Uiso 1 1 calc R U . . .
C33A C 0.9708(3) 1.0773(5) 0.43701(17) 0.0528(11) Uani 1 1 d . . . . .
H33A H 1.019701 1.078964 0.462277 0.063 Uiso 1 1 calc R U . . .
C32A C 0.9090(3) 0.9773(5) 0.43146(16) 0.0490(10) Uani 1 1 d . . . . .
H32A H 0.914728 0.912698 0.453568 0.059 Uiso 1 1 calc R U . . .
C21A C 0.7211(3) 0.8530(4) 0.43063(15) 0.0425(9) Uani 1 1 d . . . . .
C22A C 0.7237(3) 0.7489(4) 0.45921(15) 0.0453(9) Uani 1 1 d . . . . .
H22A H 0.757079 0.676210 0.452596 0.054 Uiso 1 1 calc R U . . .
C23A C 0.6782(3) 0.7505(5) 0.49710(16) 0.0535(11) Uani 1 1 d . . . . .
H23A H 0.681000 0.678984 0.516154 0.064 Uiso 1 1 calc R U . . .
C24A C 0.6296(3) 0.8530(5) 0.50730(18) 0.0574(12) Uani 1 1 d . . . . .
H24A H 0.597384 0.852244 0.532879 0.069 Uiso 1 1 calc R U . . .
C25A C 0.6273(3) 0.9599(5) 0.47986(19) 0.0606(12) Uani 1 1 d . . . . .
H25A H 0.594631 1.032508 0.487188 0.073 Uiso 1 1 calc R U . . .
C26A C 0.6727(3) 0.9593(5) 0.44217(17) 0.0534(11) Uani 1 1 d . . . . .
H26A H 0.671159 1.032088 0.423777 0.064 Uiso 1 1 calc R U . . .
S1A S 0.89966(8) 0.52330(11) 0.37297(7) 0.0758(5) Uani 1 1 d . . . . .
N1A N 0.8341(2) 0.7442(3) 0.38872(13) 0.0450(8) Uani 1 1 d . . . . .
H1A H 0.894105 0.756933 0.398642 0.054 Uiso 1 1 calc R U . . .
N2A N 0.7208(2) 0.5944(3) 0.36542(14) 0.0488(9) Uani 1 1 d . . . . .
H2A H 0.679482 0.647793 0.373236 0.059 Uiso 1 1 calc R U . . .
N3A N 0.6749(4) 0.3697(5) 0.41608(19) 0.0849(15) Uani 1 1 d . . . . .
H3AA H 0.646955 0.317439 0.431443 0.127 Uiso 1 1 d R U . . .
H3AB H 0.688095 0.433859 0.433283 0.127 Uiso 1 1 d R U . . .
C2A C 0.8108(3) 0.6254(4) 0.37532(16) 0.0456(10) Uani 1 1 d . . . . .
C3A C 0.6837(3) 0.4794(4) 0.34263(17) 0.0504(10) Uani 1 1 d . . . . .
H3A H 0.738172 0.426380 0.337093 0.060 Uiso 1 1 calc R U . . .
C0AA C 0.8693(4) 0.7155(4) 0.1203(2) 0.0743(17) Uani 1 1 d . . . . .
H0AA H 0.901228 0.745597 0.095176 0.089 Uiso 1 1 calc R U . . .
H0AB H 0.819446 0.776183 0.124623 0.089 Uiso 1 1 calc R U . . .
C8A C 0.6268(4) 0.5111(5) 0.2973(2) 0.0717(15) Uani 1 1 d . . . . .
H8AA H 0.667038 0.555798 0.278412 0.086 Uiso 1 1 calc R U . . .
H8AB H 0.574368 0.567205 0.302006 0.086 Uiso 1 1 calc R U . . .
C1AA C 0.9393(4) 0.7066(5) 0.1632(2) 0.0763(17) Uani 1 1 d . . . . .
H1AA H 0.992384 0.652623 0.157786 0.092 Uiso 1 1 calc R U . . .
H1AB H 0.964612 0.790880 0.171637 0.092 Uiso 1 1 calc R U . . .
C7A C 0.5871(6) 0.3923(7) 0.2726(3) 0.100(3) Uani 1 1 d . . . . .
H7AA H 0.545642 0.415833 0.244311 0.120 Uiso 1 1 calc R U . . .
H7AB H 0.639537 0.341618 0.264265 0.120 Uiso 1 1 calc R U . . .
C6A C 0.5314(5) 0.3143(7) 0.3024(3) 0.102(2) Uani 1 1 d . . . . .
H6AA H 0.474305 0.360668 0.307364 0.123 Uiso 1 1 calc R U . . .
H6AB H 0.511299 0.235146 0.286625 0.123 Uiso 1 1 calc R U . . .
C5A C 0.5886(4) 0.2856(5) 0.3468(2) 0.0770(17) Uani 1 1 d . . . . .
H5AA H 0.642631 0.232667 0.342013 0.092 Uiso 1 1 calc R U . . .
H5AB H 0.549874 0.237877 0.365699 0.092 Uiso 1 1 calc R U . . .
C4A C 0.6247(3) 0.4046(4) 0.37197(19) 0.0598(12) Uani 1 1 d . . . . .
H4A H 0.569293 0.456575 0.376749 0.072 Uiso 1 1 calc R U . . .
S1B S 0.56677(8) 0.47728(10) 0.11384(7) 0.0800(5) Uani 1 1 d . U . . .
C3B C 0.8256(4) 0.5878(4) 0.10835(19) 0.0589(12) Uani 1 1 d . . . . .
H3BA H 0.777345 0.595697 0.081058 0.071 Uiso 1 1 calc R U . . .
H3BB H 0.874763 0.529763 0.101009 0.071 Uiso 1 1 calc R U . . .
C6B C 0.8955(6) 0.6544(9) 0.2012(3) 0.116(3) Uani 1 1 d . . . . .
H6BA H 0.847202 0.713535 0.208754 0.140 Uiso 1 1 calc R U . . .
H6BB H 0.944125 0.645929 0.228247 0.140 Uiso 1 1 calc R U . . .
C7B C 0.8500(5) 0.5278(7) 0.18988(19) 0.0815(19) Uani 1 1 d . . . . .
H7B H 0.899667 0.464478 0.186502 0.098 Uiso 1 1 calc R U . . .
N3B N 0.7997(6) 0.4910(8) 0.2274(3) 0.136(3) Uani 1 1 d . U . . .
H3BC H 0.738717 0.476922 0.222186 0.163 Uiso 1 1 calc R U . . .
H3BD H 0.830580 0.483119 0.255107 0.163 Uiso 1 1 calc R U . . .
C2B C 0.7808(3) 0.5341(4) 0.14676(18) 0.0501(11) Uani 1 1 d . . . . .
H2B H 0.726703 0.588250 0.151883 0.060 Uiso 1 1 calc R U . . .
N2B N 0.7460(2) 0.4085(3) 0.13445(14) 0.0457(9) Uani 1 1 d . . . . .
H2BA H 0.788063 0.348107 0.137072 0.055 Uiso 1 1 calc R U . . .
C1B C 0.6573(3) 0.3759(4) 0.11966(16) 0.0421(9) Uani 1 1 d . . . . .
N1B N 0.6388(2) 0.2543(3) 0.10843(12) 0.0398(7) Uani 1 1 d . . . . .
H1B H 0.579041 0.236942 0.099563 0.048 Uiso 1 1 calc R U . . .


_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
O1W H1WA 0.9829 . ?
O1W H1WB 0.9830 . ?
C10B N1B 1.482(5) . ?
C10B C11B 1.540(6) . ?
C10B C31B 1.543(5) . ?
C10B C21B 1.547(5) . ?
C11B C16B 1.385(6) . ?
C11B C12B 1.407(6) . ?
C16B C15B 1.382(7) . ?
C16B H16B 0.9500 . ?
C15B C14B 1.376(7) . ?
C15B H15B 0.9500 . ?
C14B C13B 1.392(7) . ?
C14B H14B 0.9500 . ?
C13B C12B 1.367(6) . ?
C13B H13B 0.9500 . ?
C12B H12B 0.9500 . ?
C31B C32B 1.394(6) . ?
C31B C36B 1.398(6) . ?
C32B C33B 1.385(6) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.381(7) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.369(7) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.383(6) . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
C21B C22B 1.384(5) . ?
C21B C26B 1.391(6) . ?
C26B C25B 1.382(6) . ?
C26B H26B 0.9500 . ?
C25B C24B 1.383(7) . ?
C25B H25B 0.9500 . ?
C24B C23B 1.376(7) . ?
C24B H24B 0.9500 . ?
C23B C22B 1.392(6) . ?
C23B H23B 0.9500 . ?
C22B H22B 0.9500 . ?
C10A N1A 1.490(5) . ?
C10A C21A 1.537(6) . ?
C10A C11A 1.538(6) . ?
C10A C31A 1.542(5) . ?
C11A C12A 1.389(6) . ?
C11A C16A 1.407(6) . ?
C16A C15A 1.376(7) . ?
C16A H16A 0.9500 . ?
C15A C14A 1.373(8) . ?
C15A H15A 0.9500 . ?
C14A C13A 1.391(8) . ?
C14A H14A 0.9500 . ?
C13A C12A 1.387(7) . ?
C13A H13A 0.9500 . ?
C12A H12A 0.9500 . ?
C31A C36A 1.385(6) . ?
C31A C32A 1.395(6) . ?
C36A C35A 1.393(6) . ?
C36A H36A 0.9500 . ?
C35A C34A 1.371(7) . ?
C35A H35A 0.9500 . ?
C34A C33A 1.377(7) . ?
C34A H34A 0.9500 . ?
C33A C32A 1.384(6) . ?
C33A H33A 0.9500 . ?
C32A H32A 0.9500 . ?
C21A C22A 1.399(6) . ?
C21A C26A 1.402(6) . ?
C22A C23A 1.388(6) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.358(7) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.403(8) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.382(7) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
S1A C2A 1.690(4) . ?
N1A C2A 1.358(6) . ?
N1A H1A 0.8800 . ?
N2A C2A 1.326(6) . ?
N2A C3A 1.466(5) . ?
N2A H2A 0.8800 . ?
N3A C4A 1.450(7) . ?
N3A H3AA 0.8599 . ?
N3A H3AB 0.8602 . ?
C3A C8A 1.508(8) . ?
C3A C4A 1.532(7) . ?
C3A H3A 1.0000 . ?
C0AA C1AA 1.506(9) . ?
C0AA C3B 1.523(7) . ?
C0AA H0AA 0.9900 . ?
C0AA H0AB 0.9900 . ?
C8A C7A 1.534(8) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C1AA C6B 1.484(10) . ?
C1AA H1AA 0.9900 . ?
C1AA H1AB 0.9900 . ?
C7A C6A 1.530(12) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C6A C5A 1.481(10) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C5A C4A 1.527(7) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C4A H4A 1.0000 . ?
S1B C1B 1.684(4) . ?
C3B C2B 1.509(7) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C6B C7B 1.519(9) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C7B N3B 1.475(9) . ?
C7B C2B 1.504(8) . ?
C7B H7B 1.0000 . ?
N3B H3BC 0.8800 . ?
N3B H3BD 0.8800 . ?
C2B N2B 1.461(5) . ?
C2B H2B 1.0000 . ?
N2B C1B 1.332(5) . ?
N2B H2BA 0.8800 . ?
C1B N1B 1.359(5) . ?
N1B H1B 0.8800 . ?

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
H1WA O1W H1WB 113.5 . . ?
N1B C10B C11B 108.7(3) . . ?
N1B C10B C31B 110.9(3) . . ?
C11B C10B C31B 114.0(3) . . ?
N1B C10B C21B 104.6(3) . . ?
C11B C10B C21B 110.8(3) . . ?
C31B C10B C21B 107.5(3) . . ?
C16B C11B C12B 117.9(4) . . ?
C16B C11B C10B 123.8(4) . . ?
C12B C11B C10B 118.3(3) . . ?
C15B C16B C11B 121.0(4) . . ?
C15B C16B H16B 119.5 . . ?
C11B C16B H16B 119.5 . . ?
C14B C15B C16B 120.6(4) . . ?
C14B C15B H15B 119.7 . . ?
C16B C15B H15B 119.7 . . ?
C15B C14B C13B 119.1(5) . . ?
C15B C14B H14B 120.4 . . ?
C13B C14B H14B 120.4 . . ?
C12B C13B C14B 120.5(5) . . ?
C12B C13B H13B 119.7 . . ?
C14B C13B H13B 119.7 . . ?
C13B C12B C11B 120.8(4) . . ?
C13B C12B H12B 119.6 . . ?
C11B C12B H12B 119.6 . . ?
C32B C31B C36B 118.2(4) . . ?
C32B C31B C10B 123.0(4) . . ?
C36B C31B C10B 118.8(3) . . ?
C33B C32B C31B 120.2(4) . . ?
C33B C32B H32B 119.9 . . ?
C31B C32B H32B 119.9 . . ?
C34B C33B C32B 120.9(4) . . ?
C34B C33B H33B 119.5 . . ?
C32B C33B H33B 119.5 . . ?
C35B C34B C33B 119.4(4) . . ?
C35B C34B H34B 120.3 . . ?
C33B C34B H34B 120.3 . . ?
C34B C35B C36B 120.6(4) . . ?
C34B C35B H35B 119.7 . . ?
C36B C35B H35B 119.7 . . ?
C35B C36B C31B 120.7(4) . . ?
C35B C36B H36B 119.6 . . ?
C31B C36B H36B 119.6 . . ?
C22B C21B C26B 118.5(4) . . ?
C22B C21B C10B 122.7(4) . . ?
C26B C21B C10B 118.8(3) . . ?
C25B C26B C21B 120.5(4) . . ?
C25B C26B H26B 119.7 . . ?
C21B C26B H26B 119.7 . . ?
C26B C25B C24B 120.8(4) . . ?
C26B C25B H25B 119.6 . . ?
C24B C25B H25B 119.6 . . ?
C23B C24B C25B 119.0(4) . . ?
C23B C24B H24B 120.5 . . ?
C25B C24B H24B 120.5 . . ?
C24B C23B C22B 120.4(4) . . ?
C24B C23B H23B 119.8 . . ?
C22B C23B H23B 119.8 . . ?
C21B C22B C23B 120.8(4) . . ?
C21B C22B H22B 119.6 . . ?
C23B C22B H22B 119.6 . . ?
N1A C10A C21A 110.3(3) . . ?
N1A C10A C11A 108.5(3) . . ?
C21A C10A C11A 114.0(3) . . ?
N1A C10A C31A 105.9(3) . . ?
C21A C10A C31A 107.7(3) . . ?
C11A C10A C31A 110.2(3) . . ?
C12A C11A C16A 117.0(4) . . ?
C12A C11A C10A 124.0(4) . . ?
C16A C11A C10A 118.9(4) . . ?
C15A C16A C11A 121.3(4) . . ?
C15A C16A H16A 119.3 . . ?
C11A C16A H16A 119.3 . . ?
C14A C15A C16A 120.8(5) . . ?
C14A C15A H15A 119.6 . . ?
C16A C15A H15A 119.6 . . ?
C15A C14A C13A 119.2(5) . . ?
C15A C14A H14A 120.4 . . ?
C13A C14A H14A 120.4 . . ?
C12A C13A C14A 120.0(5) . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C13A C12A C11A 121.6(5) . . ?
C13A C12A H12A 119.2 . . ?
C11A C12A H12A 119.2 . . ?
C36A C31A C32A 117.3(4) . . ?
C36A C31A C10A 123.6(4) . . ?
C32A C31A C10A 119.0(4) . . ?
C31A C36A C35A 121.4(4) . . ?
C31A C36A H36A 119.3 . . ?
C35A C36A H36A 119.3 . . ?
C34A C35A C36A 120.4(4) . . ?
C34A C35A H35A 119.8 . . ?
C36A C35A H35A 119.8 . . ?
C35A C34A C33A 119.1(4) . . ?
C35A C34A H34A 120.5 . . ?
C33A C34A H34A 120.5 . . ?
C34A C33A C32A 120.8(5) . . ?
C34A C33A H33A 119.6 . . ?
C32A C33A H33A 119.6 . . ?
C33A C32A C31A 121.0(4) . . ?
C33A C32A H32A 119.5 . . ?
C31A C32A H32A 119.5 . . ?
C22A C21A C26A 117.7(4) . . ?
C22A C21A C10A 122.4(4) . . ?
C26A C21A C10A 119.8(4) . . ?
C23A C22A C21A 120.8(4) . . ?
C23A C22A H22A 119.6 . . ?
C21A C22A H22A 119.6 . . ?
C24A C23A C22A 120.9(5) . . ?
C24A C23A H23A 119.6 . . ?
C22A C23A H23A 119.6 . . ?
C23A C24A C25A 119.7(4) . . ?
C23A C24A H24A 120.2 . . ?
C25A C24A H24A 120.2 . . ?
C26A C25A C24A 119.8(5) . . ?
C26A C25A H25A 120.1 . . ?
C24A C25A H25A 120.1 . . ?
C25A C26A C21A 121.0(5) . . ?
C25A C26A H26A 119.5 . . ?
C21A C26A H26A 119.5 . . ?
C2A N1A C10A 129.1(3) . . ?
C2A N1A H1A 115.4 . . ?
C10A N1A H1A 115.4 . . ?
C2A N2A C3A 126.0(4) . . ?
C2A N2A H2A 117.0 . . ?
C3A N2A H2A 117.0 . . ?
C4A N3A H3AA 116.1 . . ?
C4A N3A H3AB 111.7 . . ?
H3AA N3A H3AB 106.3 . . ?
N2A C2A N1A 119.2(4) . . ?
N2A C2A S1A 123.3(3) . . ?
N1A C2A S1A 117.5(3) . . ?
N2A C3A C8A 109.7(4) . . ?
N2A C3A C4A 111.6(4) . . ?
C8A C3A C4A 110.8(4) . . ?
N2A C3A H3A 108.2 . . ?
C8A C3A H3A 108.2 . . ?
C4A C3A H3A 108.2 . . ?
C1AA C0AA C3B 110.0(4) . . ?
C1AA C0AA H0AA 109.7 . . ?
C3B C0AA H0AA 109.7 . . ?
C1AA C0AA H0AB 109.7 . . ?
C3B C0AA H0AB 109.7 . . ?
H0AA C0AA H0AB 108.2 . . ?
C3A C8A C7A 110.9(5) . . ?
C3A C8A H8AA 109.5 . . ?
C7A C8A H8AA 109.5 . . ?
C3A C8A H8AB 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 108.1 . . ?
C6B C1AA C0AA 111.3(5) . . ?
C6B C1AA H1AA 109.4 . . ?
C0AA C1AA H1AA 109.4 . . ?
C6B C1AA H1AB 109.4 . . ?
C0AA C1AA H1AB 109.4 . . ?
H1AA C1AA H1AB 108.0 . . ?
C6A C7A C8A 111.2(6) . . ?
C6A C7A H7AA 109.4 . . ?
C8A C7A H7AA 109.4 . . ?
C6A C7A H7AB 109.4 . . ?
C8A C7A H7AB 109.4 . . ?
H7AA C7A H7AB 108.0 . . ?
C5A C6A C7A 111.3(6) . . ?
C5A C6A H6AA 109.4 . . ?
C7A C6A H6AA 109.4 . . ?
C5A C6A H6AB 109.4 . . ?
C7A C6A H6AB 109.4 . . ?
H6AA C6A H6AB 108.0 . . ?
C6A C5A C4A 111.6(5) . . ?
C6A C5A H5AA 109.3 . . ?
C4A C5A H5AA 109.3 . . ?
C6A C5A H5AB 109.3 . . ?
C4A C5A H5AB 109.3 . . ?
H5AA C5A H5AB 108.0 . . ?
N3A C4A C5A 108.5(5) . . ?
N3A C4A C3A 114.1(4) . . ?
C5A C4A C3A 109.4(5) . . ?
N3A C4A H4A 108.2 . . ?
C5A C4A H4A 108.2 . . ?
C3A C4A H4A 108.2 . . ?
C2B C3B C0AA 111.8(5) . . ?
C2B C3B H3BA 109.3 . . ?
C0AA C3B H3BA 109.3 . . ?
C2B C3B H3BB 109.3 . . ?
C0AA C3B H3BB 109.3 . . ?
H3BA C3B H3BB 107.9 . . ?
C1AA C6B C7B 112.6(6) . . ?
C1AA C6B H6BA 109.1 . . ?
C7B C6B H6BA 109.1 . . ?
C1AA C6B H6BB 109.1 . . ?
C7B C6B H6BB 109.1 . . ?
H6BA C6B H6BB 107.8 . . ?
N3B C7B C2B 108.9(5) . . ?
N3B C7B C6B 108.3(6) . . ?
C2B C7B C6B 110.9(6) . . ?
N3B C7B H7B 109.6 . . ?
C2B C7B H7B 109.6 . . ?
C6B C7B H7B 109.6 . . ?
C7B N3B H3BC 120.0 . . ?
C7B N3B H3BD 120.0 . . ?
H3BC N3B H3BD 120.0 . . ?
N2B C2B C7B 109.3(4) . . ?
N2B C2B C3B 109.2(4) . . ?
C7B C2B C3B 111.2(4) . . ?
N2B C2B H2B 109.0 . . ?
C7B C2B H2B 109.0 . . ?
C3B C2B H2B 109.0 . . ?
C1B N2B C2B 126.8(3) . . ?
C1B N2B H2BA 116.6 . . ?
C2B N2B H2BA 116.6 . . ?
N2B C1B N1B 118.4(3) . . ?
N2B C1B S1B 123.6(3) . . ?
N1B C1B S1B 118.1(3) . . ?
C1B N1B C10B 130.0(3) . . ?
C1B N1B H1B 115.0 . . ?
C10B N1B H1B 115.0 . . ?

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
N1B C10B C11B C16B -132.3(4) . . . . ?
C31B C10B C11B C16B -8.1(5) . . . . ?
C21B C10B C11B C16B 113.2(4) . . . . ?
N1B C10B C11B C12B 48.0(4) . . . . ?
C31B C10B C11B C12B 172.3(3) . . . . ?
C21B C10B C11B C12B -66.4(4) . . . . ?
C12B C11B C16B C15B 0.1(7) . . . . ?
C10B C11B C16B C15B -179.5(4) . . . . ?
C11B C16B C15B C14B 0.1(8) . . . . ?
C16B C15B C14B C13B 0.1(10) . . . . ?
C15B C14B C13B C12B -0.5(10) . . . . ?
C14B C13B C12B C11B 0.7(8) . . . . ?
C16B C11B C12B C13B -0.5(6) . . . . ?
C10B C11B C12B C13B 179.1(4) . . . . ?
N1B C10B C31B C32B 7.4(5) . . . . ?
C11B C10B C31B C32B -115.6(4) . . . . ?
C21B C10B C31B C32B 121.2(4) . . . . ?
N1B C10B C31B C36B -171.1(3) . . . . ?
C11B C10B C31B C36B 65.8(4) . . . . ?
C21B C10B C31B C36B -57.3(4) . . . . ?
C36B C31B C32B C33B -0.2(6) . . . . ?
C10B C31B C32B C33B -178.8(4) . . . . ?
C31B C32B C33B C34B -0.5(6) . . . . ?
C32B C33B C34B C35B 1.3(6) . . . . ?
C33B C34B C35B C36B -1.3(7) . . . . ?
C34B C35B C36B C31B 0.6(7) . . . . ?
C32B C31B C36B C35B 0.2(6) . . . . ?
C10B C31B C36B C35B 178.8(4) . . . . ?
N1B C10B C21B C22B -127.1(4) . . . . ?
C11B C10B C21B C22B -10.2(5) . . . . ?
C31B C10B C21B C22B 114.9(4) . . . . ?
N1B C10B C21B C26B 54.4(4) . . . . ?
C11B C10B C21B C26B 171.4(3) . . . . ?
C31B C10B C21B C26B -63.6(4) . . . . ?
C22B C21B C26B C25B 1.8(6) . . . . ?
C10B C21B C26B C25B -179.7(4) . . . . ?
C21B C26B C25B C24B -1.8(7) . . . . ?
C26B C25B C24B C23B 0.5(7) . . . . ?
C25B C24B C23B C22B 1.0(6) . . . . ?
C26B C21B C22B C23B -0.4(6) . . . . ?
C10B C21B C22B C23B -178.8(4) . . . . ?
C24B C23B C22B C21B -1.0(7) . . . . ?
N1A C10A C11A C12A 139.3(4) . . . . ?
C21A C10A C11A C12A 16.1(5) . . . . ?
C31A C10A C11A C12A -105.1(4) . . . . ?
N1A C10A C11A C16A -42.6(5) . . . . ?
C21A C10A C11A C16A -165.9(4) . . . . ?
C31A C10A C11A C16A 72.9(5) . . . . ?
C12A C11A C16A C15A -0.2(7) . . . . ?
C10A C11A C16A C15A -178.4(4) . . . . ?
C11A C16A C15A C14A 0.5(8) . . . . ?
C16A C15A C14A C13A -0.6(8) . . . . ?
C15A C14A C13A C12A 0.4(8) . . . . ?
C14A C13A C12A C11A 0.0(8) . . . . ?
C16A C11A C12A C13A -0.1(7) . . . . ?
C10A C11A C12A C13A 178.0(4) . . . . ?
N1A C10A C31A C36A 124.5(4) . . . . ?
C21A C10A C31A C36A -117.6(4) . . . . ?
C11A C10A C31A C36A 7.3(5) . . . . ?
N1A C10A C31A C32A -57.9(5) . . . . ?
C21A C10A C31A C32A 60.0(5) . . . . ?
C11A C10A C31A C32A -175.1(4) . . . . ?
C32A C31A C36A C35A 1.6(7) . . . . ?
C10A C31A C36A C35A 179.2(4) . . . . ?
C31A C36A C35A C34A 0.6(7) . . . . ?
C36A C35A C34A C33A -1.4(7) . . . . ?
C35A C34A C33A C32A 0.0(7) . . . . ?
C34A C33A C32A C31A 2.2(7) . . . . ?
C36A C31A C32A C33A -3.0(6) . . . . ?
C10A C31A C32A C33A 179.3(4) . . . . ?
N1A C10A C21A C22A -8.8(5) . . . . ?
C11A C10A C21A C22A 113.4(4) . . . . ?
C31A C10A C21A C22A -124.0(4) . . . . ?
N1A C10A C21A C26A 168.5(4) . . . . ?
C11A C10A C21A C26A -69.3(5) . . . . ?
C31A C10A C21A C26A 53.3(5) . . . . ?
C26A C21A C22A C23A 1.3(6) . . . . ?
C10A C21A C22A C23A 178.7(4) . . . . ?
C21A C22A C23A C24A 0.3(7) . . . . ?
C22A C23A C24A C25A -1.6(7) . . . . ?
C23A C24A C25A C26A 1.4(8) . . . . ?
C24A C25A C26A C21A 0.2(8) . . . . ?
C22A C21A C26A C25A -1.6(7) . . . . ?
C10A C21A C26A C25A -179.0(4) . . . . ?
C21A C10A N1A C2A 80.0(5) . . . . ?
C11A C10A N1A C2A -45.5(6) . . . . ?
C31A C10A N1A C2A -163.8(4) . . . . ?
C3A N2A C2A N1A 167.8(4) . . . . ?
C3A N2A C2A S1A -13.2(7) . . . . ?
C10A N1A C2A N2A -8.5(7) . . . . ?
C10A N1A C2A S1A 172.4(3) . . . . ?
C2A N2A C3A C8A -115.3(5) . . . . ?
C2A N2A C3A C4A 121.5(5) . . . . ?
N2A C3A C8A C7A 179.9(5) . . . . ?
C4A C3A C8A C7A -56.5(7) . . . . ?
C3B C0AA C1AA C6B -55.9(8) . . . . ?
C3A C8A C7A C6A 54.2(8) . . . . ?
C8A C7A C6A C5A -54.4(8) . . . . ?
C7A C6A C5A C4A 56.9(8) . . . . ?
C6A C5A C4A N3A 176.6(6) . . . . ?
C6A C5A C4A C3A -58.4(7) . . . . ?
N2A C3A C4A N3A -57.9(5) . . . . ?
C8A C3A C4A N3A 179.6(4) . . . . ?
N2A C3A C4A C5A -179.6(4) . . . . ?
C8A C3A C4A C5A 57.9(5) . . . . ?
C1AA C0AA C3B C2B 56.0(6) . . . . ?
C0AA C1AA C6B C7B 55.9(10) . . . . ?
C1AA C6B C7B N3B -173.7(8) . . . . ?
C1AA C6B C7B C2B -54.3(10) . . . . ?
N3B C7B C2B N2B -66.9(7) . . . . ?
C6B C7B C2B N2B 174.1(5) . . . . ?
N3B C7B C2B C3B 172.4(5) . . . . ?
C6B C7B C2B C3B 53.4(7) . . . . ?
C0AA C3B C2B N2B -176.1(4) . . . . ?
C0AA C3B C2B C7B -55.4(6) . . . . ?
C7B C2B N2B C1B 136.8(5) . . . . ?
C3B C2B N2B C1B -101.3(5) . . . . ?
C2B N2B C1B N1B 177.9(4) . . . . ?
C2B N2B C1B S1B -1.8(7) . . . . ?
N2B C1B N1B C10B -1.6(7) . . . . ?
S1B C1B N1B C10B 178.1(3) . . . . ?
C11B C10B N1B C1B 50.1(5) . . . . ?
C31B C10B N1B C1B -75.9(5) . . . . ?
C21B C10B N1B C1B 168.5(4) . . . . ?
C11B C10B N1B H1B -129.9 . . . . ?
C21B C10B N1B H1B -11.5 . . . . ?
C31B C10B N1B H1B 104.1 . . . . ?
C11A C10A N1A H1A 134.5 . . . . ?
C21A C10A N1A H1A -100.0 . . . . ?
C2A N2A C3A H3A 2.5 . . . . ?
C1B N2B C2B H2B 17.7 . . . . ?

_refine_diff_density_max         0.455
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.044

####################################################################### 
# 
# 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_6a
_database_code_depnum_ccdc_archive 'CCDC 1921344'
loop_
_audit_author_name
_audit_author_address
'Agnieszka Czapik'
;Adam Mickiewicz University in Poznan
Poland
;
_audit_update_record             
;
2019-06-06 deposited with the CCDC.	2019-07-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H38 N4 S2, 0.16(H2 O)'
_chemical_formula_sum            'C35 H38.32 N4 O0.16 S2'
_chemical_formula_weight         581.69

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.81055(10)
_cell_length_b                   20.08758(17)
_cell_length_c                   9.52368(11)
_cell_angle_alpha                90
_cell_angle_beta                 112.3547(13)
_cell_angle_gamma                90
_cell_volume                     1558.85(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    12739
_cell_measurement_theta_min      5.0090
_cell_measurement_theta_max      76.2340

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_F_000             619
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.777
_shelx_estimated_absorpt_T_min   0.537
_shelx_estimated_absorpt_T_max   0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70372
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5357
_diffrn_reflns_number            14705
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         5.021
_diffrn_reflns_theta_max         68.226
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5686
_reflns_number_gt                5509
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.926
_reflns_Friedel_fraction_max     0.985
_reflns_Friedel_fraction_full    0.986

_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.
;

_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0555P)²+0.1956P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2576 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.029(11)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         5686
_refine_ls_number_parameters     475
_refine_ls_number_restraints     403
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0852
_refine_ls_wR_factor_gt          0.0829
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.76116(7) 0.57891(4) 0.73398(7) 0.03408(16) Uani 1 1 d . . . . .
N3 N 1.105(2) 0.5207(7) 0.7356(17) 0.028(3) Uani 0.62(3) 1 d . . P A 2
H3 H 1.087114 0.536057 0.814679 0.034 Uiso 0.62(3) 1 calc R U P A 2
N2 N 0.8474(2) 0.58802(11) 0.4933(2) 0.0296(4) Uani 1 1 d . . . . .
H2 H 0.822938 0.584022 0.397235 0.028(7) Uiso 1 1 d R . . . .
C4 C 1.1454(3) 0.56922(12) 0.6341(3) 0.0279(5) Uani 1 1 d . . . . .
H4A H 1.150562 0.543563 0.546069 0.034 Uiso 0.62(3) 1 calc R U P A 1
H4B H 1.151031 0.544543 0.545042 0.034 Uiso 0.38(3) 1 calc R U P A 2
C2 C 0.7311(3) 0.57435(13) 0.5469(3) 0.0292(5) Uani 1 1 d . . . . .
C5 C 1.3083(3) 0.60488(14) 0.7155(3) 0.0347(6) Uani 1 1 d . . . . .
H5A H 1.398514 0.571883 0.746120 0.042 Uiso 1 1 calc R U . . .
H5B H 1.307006 0.626246 0.808744 0.042 Uiso 1 1 calc R U . . .
C1 C 0.5136(3) 0.55926(13) 0.2788(3) 0.0276(5) Uani 1 1 d . . . . .
C41 C 0.5588(3) 0.62713(13) 0.2294(3) 0.0288(5) Uani 1 1 d . . . . .
C31 C 0.5692(3) 0.49874(13) 0.2111(3) 0.0282(5) Uani 1 1 d . . . . .
N4 N 0.9858(19) 0.4302(5) 0.7767(18) 0.041(2) Uani 0.62(3) 1 d . . P A 1
H4 H 0.947728 0.457773 0.827292 0.062 Uiso 0.62(3) 1 d R U P A 1
C32 C 0.4887(3) 0.48503(14) 0.0565(3) 0.0339(6) Uani 1 1 d . . . . .
H32 H 0.403071 0.513509 -0.004888 0.041 Uiso 1 1 calc R U . . .
C21 C 0.3255(3) 0.55365(14) 0.2324(3) 0.0308(5) Uani 1 1 d . . . . .
C36 C 0.6915(3) 0.45590(13) 0.2994(3) 0.0323(6) Uani 1 1 d . . . . .
H36 H 0.746858 0.464491 0.404772 0.039 Uiso 1 1 calc R U . . .
C22 C 0.2154(3) 0.60045(14) 0.1433(3) 0.0336(6) Uani 1 1 d . . . . .
H22 H 0.255113 0.638941 0.110373 0.040 Uiso 1 1 calc R U . . .
C6 C 1.3405(4) 0.65782(15) 0.6146(4) 0.0404(7) Uani 1 1 d . . . . .
H6A H 1.444982 0.680943 0.672094 0.049 Uiso 1 1 calc R U . . .
H6B H 1.351024 0.636143 0.525352 0.049 Uiso 1 1 calc R U . . .
C3 C 1.0053(3) 0.62042(12) 0.5771(3) 0.0267(5) Uani 1 1 d . . . . .
H3A H 0.997447 0.643073 0.667608 0.032 Uiso 1 1 calc R U . . .
C42 C 0.6096(3) 0.63425(14) 0.1085(3) 0.0328(5) Uani 1 1 d . . . . .
H42 H 0.618466 0.596077 0.053276 0.039 Uiso 1 1 calc R U . . .
C23 C 0.0469(3) 0.59167(16) 0.1015(3) 0.0395(6) Uani 1 1 d . . . . .
H23 H -0.027176 0.624526 0.041854 0.047 Uiso 1 1 calc R U . . .
C24 C -0.0127(3) 0.53527(18) 0.1465(3) 0.0412(7) Uani 1 1 d . . . . .
H24 H -0.127621 0.528857 0.116037 0.049 Uiso 1 1 calc R U . . .
C9 C 1.095(2) 0.4584(8) 0.711(2) 0.032(3) Uani 0.62(3) 1 d . . P A 2
C34 C 0.6555(4) 0.38768(16) 0.0810(4) 0.0450(7) Uani 1 1 d . . . . .
H34 H 0.685552 0.350099 0.036786 0.054 Uiso 1 1 calc R U . . .
C45 C 0.5868(4) 0.74657(15) 0.2693(4) 0.0443(7) Uani 1 1 d . . . . .
H45 H 0.579655 0.784845 0.325061 0.053 Uiso 1 1 calc R U . . .
C33 C 0.5328(4) 0.43005(15) -0.0082(4) 0.0434(7) Uani 1 1 d . . . . .
H33 H 0.478724 0.421567 -0.113805 0.052 Uiso 1 1 calc R U . . .
C8 C 1.0378(3) 0.67348(14) 0.4775(3) 0.0365(6) Uani 1 1 d . . . . .
H8A H 0.948109 0.706736 0.447563 0.044 Uiso 1 1 calc R U . . .
H8B H 1.039187 0.652536 0.383896 0.044 Uiso 1 1 calc R U . . .
C35 C 0.7340(3) 0.40010(14) 0.2344(4) 0.0389(6) Uani 1 1 d . . . . .
H35 H 0.817051 0.370668 0.295923 0.047 Uiso 1 1 calc R U . . .
C25 C 0.0958(4) 0.48835(18) 0.2359(3) 0.0433(7) Uani 1 1 d . . . . .
H25 H 0.055339 0.449898 0.268358 0.052 Uiso 1 1 calc R U . . .
C46 C 0.5475(3) 0.68454(15) 0.3093(3) 0.0374(6) Uani 1 1 d . . . . .
H46 H 0.512403 0.680727 0.391758 0.045 Uiso 1 1 calc R U . . .
C44 C 0.6365(4) 0.75307(15) 0.1480(4) 0.0462(7) Uani 1 1 d . . . . .
H44 H 0.662731 0.795681 0.120239 0.055 Uiso 1 1 calc R U . . .
C43 C 0.6477(4) 0.69698(16) 0.0677(4) 0.0429(7) Uani 1 1 d . . . . .
H43 H 0.681389 0.701225 -0.015467 0.051 Uiso 1 1 calc R U . . .
C26 C 0.2641(3) 0.49721(17) 0.2787(3) 0.0391(6) Uani 1 1 d . . . . .
H26 H 0.337933 0.464603 0.339769 0.047 Uiso 1 1 calc R U . . .
C13 C 1.0013(17) 0.3293(7) 0.9301(15) 0.041(2) Uani 0.62(3) 1 d . . P A 1
C7 C 1.2013(4) 0.70830(14) 0.5613(4) 0.0410(7) Uani 1 1 d . . . . .
H7A H 1.222142 0.741028 0.492936 0.049 Uiso 1 1 calc R U . . .
H7B H 1.196622 0.732650 0.649903 0.049 Uiso 1 1 calc R U . . .
C11 C 0.936(2) 0.3599(8) 0.7713(18) 0.045(3) Uani 0.62(3) 1 d . . P A 1
H11 H 0.981646 0.334640 0.706046 0.054 Uiso 0.62(3) 1 calc R U P A 1
C18 C 1.143(2) 0.3509(7) 1.0428(16) 0.057(3) Uani 0.62(3) 1 d . . P A 1
H18 H 1.199586 0.387454 1.022113 0.069 Uiso 0.62(3) 1 calc R U P A 1
C12 C 0.7484(19) 0.3600(8) 0.6943(17) 0.053(3) Uani 0.62(3) 1 d . . P A 1
H12A H 0.701808 0.384771 0.757070 0.080 Uiso 0.62(3) 1 calc R U P A 1
H12B H 0.707923 0.314034 0.682098 0.080 Uiso 0.62(3) 1 calc R U P A 1
H12C H 0.715392 0.381142 0.594390 0.080 Uiso 0.62(3) 1 calc R U P A 1
C16 C 1.1232(17) 0.2689(5) 1.2182(12) 0.056(3) Uani 0.62(3) 1 d . . P A 1
H16 H 1.160116 0.249466 1.316485 0.067 Uiso 0.62(3) 1 calc R U P A 1
C15 C 0.9864(15) 0.2456(5) 1.1045(14) 0.054(2) Uani 0.62(3) 1 d . . P A 1
H15 H 0.932559 0.207628 1.123337 0.065 Uiso 0.62(3) 1 calc R U P A 1
C14 C 0.9235(17) 0.2747(7) 0.9641(14) 0.048(2) Uani 0.62(3) 1 d . . P A 1
H14 H 0.825860 0.257528 0.888954 0.057 Uiso 0.62(3) 1 calc R U P A 1
C17 C 1.2077(18) 0.3217(6) 1.1877(15) 0.069(3) Uani 0.62(3) 1 d . . P A 1
H17 H 1.306870 0.337570 1.262786 0.083 Uiso 0.62(3) 1 calc R U P A 1
N4A N 1.044(3) 0.4276(8) 0.819(2) 0.037(3) Uani 0.38(3) 1 d . . P A 2
H4AA H 1.012832 0.455255 0.875266 0.055 Uiso 0.38(3) 1 d R U P A 2
C11A C 0.985(4) 0.3597(17) 0.809(3) 0.052(5) Uani 0.38(3) 1 d . . P A 2
H11A H 1.041053 0.334884 0.751035 0.062 Uiso 0.38(3) 1 calc R U P A 2
C12A C 0.807(4) 0.3536(17) 0.718(4) 0.075(7) Uani 0.38(3) 1 d . . P A 2
H12D H 0.745137 0.372314 0.774983 0.112 Uiso 0.38(3) 1 calc R U P A 2
H12E H 0.778380 0.306565 0.696152 0.112 Uiso 0.38(3) 1 calc R U P A 2
H12F H 0.779831 0.377988 0.622229 0.112 Uiso 0.38(3) 1 calc R U P A 2
C13A C 1.049(3) 0.3301(10) 0.965(3) 0.049(5) Uani 0.38(3) 1 d G . P A 2
C14A C 0.953(3) 0.2838(12) 1.002(4) 0.070(7) Uani 0.38(3) 1 d G . P A 2
H14A H 0.847616 0.272446 0.930102 0.084 Uiso 0.38(3) 1 calc R U P A 2
C15A C 1.012(4) 0.2543(13) 1.145(4) 0.114(11) Uani 0.38(3) 1 d G . P A 2
H15A H 0.946145 0.222634 1.170256 0.137 Uiso 0.38(3) 1 calc R U P A 2
C16A C 1.166(4) 0.2709(12) 1.250(3) 0.109(10) Uani 0.38(3) 1 d G . P A 2
H16A H 1.206146 0.250699 1.347641 0.131 Uiso 0.38(3) 1 calc R U P A 2
C17A C 1.262(4) 0.3172(11) 1.213(3) 0.090(7) Uani 0.38(3) 1 d G . P A 2
H17A H 1.367623 0.328575 1.284872 0.108 Uiso 0.38(3) 1 calc R U P A 2
C18A C 1.204(4) 0.3468(10) 1.070(3) 0.064(6) Uani 0.38(3) 1 d G . P A 2
H18A H 1.269098 0.378388 1.044718 0.077 Uiso 0.38(3) 1 calc R U P A 2
N3A N 1.117(4) 0.5261(12) 0.735(3) 0.026(4) Uani 0.38(3) 1 d . . P A 1
H3AA H 1.044244 0.544612 0.764410 0.031 Uiso 0.38(3) 1 d R U P A 1
C9A C 1.074(4) 0.4534(11) 0.716(3) 0.027(4) Uani 0.38(3) 1 d . . P A 1
O1 O 0.4850(17) 0.4525(9) 0.6093(15) 0.051(5) Uani 0.162(9) 1 d G . P . .
H1A H 0.562361 0.460949 0.696867 0.077 Uiso 0.162(9) 1 d G U P . .
H1B H 0.395120 0.453141 0.626876 0.077 Uiso 0.162(9) 1 d G U P . .
N1 N 0.5818(3) 0.55581(11) 0.4476(2) 0.0304(5) Uani 1 1 d . . . . .
H1 H 0.519340 0.541984 0.492311 0.035(8) Uiso 1 1 d R . . . .
S2A S 1.15699(10) 0.41215(3) 0.60014(8) 0.04042(18) 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
S1 C2 1.701(2) . ?
N3 C9 1.27(2) . ?
N3 C4 1.509(14) . ?
N3 H3 0.8800 . ?
N2 C2 1.335(3) . ?
N2 C3 1.467(3) . ?
N2 H2 0.8598 . ?
C4 N3A 1.38(3) . ?
C4 C5 1.525(3) . ?
C4 C3 1.539(3) . ?
C4 H4A 1.0000 . ?
C4 H4B 1.0000 . ?
C2 N1 1.348(3) . ?
C5 C6 1.531(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C1 N1 1.488(3) . ?
C1 C31 1.541(4) . ?
C1 C41 1.544(4) . ?
C1 C21 1.548(3) . ?
C41 C42 1.392(4) . ?
C41 C46 1.406(4) . ?
C31 C36 1.386(4) . ?
C31 C32 1.397(4) . ?
N4 C9A 1.23(3) . ?
N4 C11 1.475(18) . ?
N4 H4 0.8801 . ?
C32 C33 1.390(4) . ?
C32 H32 0.9500 . ?
C21 C22 1.385(4) . ?
C21 C26 1.397(4) . ?
C36 C35 1.399(4) . ?
C36 H36 0.9500 . ?
C22 C23 1.394(4) . ?
C22 H22 0.9500 . ?
C6 C7 1.521(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C3 C8 1.525(4) . ?
C3 H3A 1.0000 . ?
C42 C43 1.397(4) . ?
C42 H42 0.9500 . ?
C23 C24 1.384(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(5) . ?
C24 H24 0.9500 . ?
C9 N4A 1.42(2) . ?
C9 S2A 1.646(18) . ?
C34 C35 1.380(5) . ?
C34 C33 1.384(5) . ?
C34 H34 0.9500 . ?
C45 C46 1.385(4) . ?
C45 C44 1.389(5) . ?
C45 H45 0.9500 . ?
C33 H33 0.9500 . ?
C8 C7 1.526(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C35 H35 0.9500 . ?
C25 C26 1.392(4) . ?
C25 H25 0.9500 . ?
C46 H46 0.9500 . ?
C44 C43 1.386(5) . ?
C44 H44 0.9500 . ?
C43 H43 0.9500 . ?
C26 H26 0.9500 . ?
C13 C18 1.370(11) . ?
C13 C14 1.394(10) . ?
C13 C11 1.528(14) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C11 C12 1.530(13) . ?
C11 H11 1.0000 . ?
C18 C17 1.406(12) . ?
C18 H18 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C16 C15 1.361(11) . ?
C16 C17 1.388(11) . ?
C16 H16 0.9500 . ?
C15 C14 1.369(11) . ?
C15 H15 0.9500 . ?
C14 H14 0.9500 . ?
C17 H17 0.9500 . ?
N4A C11A 1.45(3) . ?
N4A H4AA 0.8801 . ?
C11A C12A 1.48(2) . ?
C11A C13A 1.50(2) . ?
C11A H11A 1.0000 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A C14A 1.3900 . ?
C13A C18A 1.3900 . ?
C14A C15A 1.3900 . ?
C14A H14A 0.9500 . ?
C15A C16A 1.3900 . ?
C15A H15A 0.9500 . ?
C16A C17A 1.3900 . ?
C16A H16A 0.9500 . ?
C17A C18A 1.3900 . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
N3A C9A 1.50(4) . ?
N3A H3AA 0.8801 . ?
C9A S2A 1.75(2) . ?
O1 H1A 0.8699 . ?
O1 H1B 0.8700 . ?
N1 H1 0.8603 . ?

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
C9 N3 C4 122.2(14) . . ?
C9 N3 H3 118.9 . . ?
C4 N3 H3 118.9 . . ?
C2 N2 C3 126.1(2) . . ?
C2 N2 H2 118.0 . . ?
C3 N2 H2 115.0 . . ?
N3A C4 C5 108.9(12) . . ?
N3 C4 C5 112.7(7) . . ?
N3A C4 C3 109.5(10) . . ?
N3 C4 C3 107.6(6) . . ?
C5 C4 C3 109.8(2) . . ?
N3A C4 H4A 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
N3 C4 H4B 108.9 . . ?
C5 C4 H4B 108.9 . . ?
C3 C4 H4B 108.9 . . ?
N2 C2 N1 118.3(2) . . ?
N2 C2 S1 123.59(18) . . ?
N1 C2 S1 118.1(2) . . ?
C4 C5 C6 111.7(2) . . ?
C4 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
N1 C1 C31 110.7(2) . . ?
N1 C1 C41 109.0(2) . . ?
C31 C1 C41 114.1(2) . . ?
N1 C1 C21 104.73(19) . . ?
C31 C1 C21 107.4(2) . . ?
C41 C1 C21 110.5(2) . . ?
C42 C41 C46 118.3(3) . . ?
C42 C41 C1 123.0(2) . . ?
C46 C41 C1 118.6(2) . . ?
C36 C31 C32 118.9(2) . . ?
C36 C31 C1 122.2(2) . . ?
C32 C31 C1 118.8(2) . . ?
C9A N4 C11 125.7(15) . . ?
C9A N4 H4 117.5 . . ?
C11 N4 H4 116.8 . . ?
C33 C32 C31 120.6(3) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C22 C21 C26 118.6(2) . . ?
C22 C21 C1 123.4(2) . . ?
C26 C21 C1 118.0(2) . . ?
C31 C36 C35 120.4(2) . . ?
C31 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C21 C22 C23 120.7(3) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C7 C6 C5 110.7(2) . . ?
C7 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N2 C3 C8 109.6(2) . . ?
N2 C3 C4 111.3(2) . . ?
C8 C3 C4 111.8(2) . . ?
N2 C3 H3A 108.0 . . ?
C8 C3 H3A 108.0 . . ?
C4 C3 H3A 108.0 . . ?
C41 C42 C43 120.6(3) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 119.6(3) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
N3 C9 N4A 108.1(16) . . ?
N3 C9 S2A 131.3(14) . . ?
N4A C9 S2A 119.7(13) . . ?
C35 C34 C33 119.9(3) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C46 C45 C44 120.3(3) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C34 C33 C32 120.1(3) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C3 C8 C7 111.0(2) . . ?
C3 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 . . ?
C3 C8 H8B 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C34 C35 C36 120.2(3) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C24 C25 C26 120.2(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C45 C46 C41 120.8(3) . . ?
C45 C46 H46 119.6 . . ?
C41 C46 H46 119.6 . . ?
C43 C44 C45 119.6(3) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C25 C26 C21 120.6(3) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C18 C13 C14 116.7(8) . . ?
C18 C13 C11 122.4(10) . . ?
C14 C13 C11 120.8(10) . . ?
C6 C7 C8 110.5(2) . . ?
C6 C7 H7A 109.6 . . ?
C8 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
N4 C11 C13 110.8(11) . . ?
N4 C11 C12 105.7(12) . . ?
C13 C11 C12 114.1(11) . . ?
N4 C11 H11 108.7 . . ?
C13 C11 H11 108.7 . . ?
C12 C11 H11 108.7 . . ?
C13 C18 C17 123.0(8) . . ?
C13 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C16 C17 118.7(8) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
C16 C15 C14 122.5(8) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C15 C14 C13 120.7(8) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C17 C18 118.4(8) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
C9 N4A C11A 124.3(18) . . ?
C9 N4A H4AA 115.0 . . ?
C11A N4A H4AA 117.0 . . ?
N4A C11A C12A 113(2) . . ?
N4A C11A C13A 108.4(17) . . ?
C12A C11A C13A 118(2) . . ?
N4A C11A H11A 105.7 . . ?
C12A C11A H11A 105.7 . . ?
C13A C11A H11A 105.7 . . ?
C11A C12A H12D 109.5 . . ?
C11A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C11A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C14A C13A C18A 120.0 . . ?
C14A C13A C11A 118.9(14) . . ?
C18A C13A C11A 121.1(14) . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C16A C15A C14A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C18A C17A C16A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C17A C18A C13A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C13A C18A H18A 120.0 . . ?
C4 N3A C9A 129(2) . . ?
C4 N3A H3AA 107.7 . . ?
C9A N3A H3AA 105.4 . . ?
N4 C9A N3A 119.5(19) . . ?
N4 C9A S2A 127.6(18) . . ?
N3A C9A S2A 113(2) . . ?
H1A O1 H1B 104.5 . . ?
C2 N1 C1 129.1(2) . . ?
C2 N1 H1 112.3 . . ?
C1 N1 H1 118.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N3 C4 C5 -115.6(16) . . . . ?
C9 N3 C4 C3 123.2(16) . . . . ?
C3 N2 C2 N1 167.9(2) . . . . ?
C3 N2 C2 S1 -12.2(4) . . . . ?
N3A C4 C5 C6 -175.3(9) . . . . ?
N3 C4 C5 C6 -175.4(6) . . . . ?
C3 C4 C5 C6 -55.4(3) . . . . ?
N1 C1 C41 C42 138.7(2) . . . . ?
C31 C1 C41 C42 14.4(3) . . . . ?
C21 C1 C41 C42 -106.8(3) . . . . ?
N1 C1 C41 C46 -41.7(3) . . . . ?
C31 C1 C41 C46 -166.0(2) . . . . ?
C21 C1 C41 C46 72.9(3) . . . . ?
N1 C1 C31 C36 -11.8(3) . . . . ?
C41 C1 C31 C36 111.6(3) . . . . ?
C21 C1 C31 C36 -125.6(2) . . . . ?
N1 C1 C31 C32 165.4(2) . . . . ?
C41 C1 C31 C32 -71.2(3) . . . . ?
C21 C1 C31 C32 51.6(3) . . . . ?
C36 C31 C32 C33 -1.3(4) . . . . ?
C1 C31 C32 C33 -178.6(2) . . . . ?
N1 C1 C21 C22 124.3(3) . . . . ?
C31 C1 C21 C22 -118.0(3) . . . . ?
C41 C1 C21 C22 7.0(3) . . . . ?
N1 C1 C21 C26 -58.1(3) . . . . ?
C31 C1 C21 C26 59.6(3) . . . . ?
C41 C1 C21 C26 -175.3(2) . . . . ?
C32 C31 C36 C35 0.3(4) . . . . ?
C1 C31 C36 C35 177.5(2) . . . . ?
C26 C21 C22 C23 0.4(4) . . . . ?
C1 C21 C22 C23 178.1(2) . . . . ?
C4 C5 C6 C7 57.2(3) . . . . ?
C2 N2 C3 C8 -134.9(3) . . . . ?
C2 N2 C3 C4 100.9(3) . . . . ?
N3A C4 C3 N2 -62.6(12) . . . . ?
N3 C4 C3 N2 -59.1(7) . . . . ?
C5 C4 C3 N2 177.9(2) . . . . ?
N3A C4 C3 C8 174.5(12) . . . . ?
N3 C4 C3 C8 178.0(7) . . . . ?
C5 C4 C3 C8 55.0(3) . . . . ?
C46 C41 C42 C43 -0.2(4) . . . . ?
C1 C41 C42 C43 179.4(2) . . . . ?
C21 C22 C23 C24 -1.1(4) . . . . ?
C22 C23 C24 C25 1.4(4) . . . . ?
C4 N3 C9 N4A -176.0(15) . . . . ?
C4 N3 C9 S2A 15(3) . . . . ?
C35 C34 C33 C32 0.0(5) . . . . ?
C31 C32 C33 C34 1.1(5) . . . . ?
N2 C3 C8 C7 180.0(2) . . . . ?
C4 C3 C8 C7 -56.1(3) . . . . ?
C33 C34 C35 C36 -0.9(5) . . . . ?
C31 C36 C35 C34 0.8(4) . . . . ?
C23 C24 C25 C26 -1.0(5) . . . . ?
C44 C45 C46 C41 0.7(4) . . . . ?
C42 C41 C46 C45 -0.4(4) . . . . ?
C1 C41 C46 C45 180.0(2) . . . . ?
C46 C45 C44 C43 -0.4(5) . . . . ?
C45 C44 C43 C42 -0.2(4) . . . . ?
C41 C42 C43 C44 0.5(4) . . . . ?
C24 C25 C26 C21 0.3(5) . . . . ?
C22 C21 C26 C25 0.0(4) . . . . ?
C1 C21 C26 C25 -177.8(3) . . . . ?
C5 C6 C7 C8 -57.0(3) . . . . ?
C3 C8 C7 C6 56.7(3) . . . . ?
C9A N4 C11 C13 117(2) . . . . ?
C9A N4 C11 C12 -119(3) . . . . ?
C18 C13 C11 N4 -28.4(19) . . . . ?
C14 C13 C11 N4 155.4(12) . . . . ?
C18 C13 C11 C12 -147.6(14) . . . . ?
C14 C13 C11 C12 36(2) . . . . ?
C14 C13 C18 C17 -1.3(13) . . . . ?
C11 C13 C18 C17 -177.6(15) . . . . ?
C17 C16 C15 C14 -4.1(16) . . . . ?
C16 C15 C14 C13 1.9(15) . . . . ?
C18 C13 C14 C15 0.9(12) . . . . ?
C11 C13 C14 C15 177.2(15) . . . . ?
C15 C16 C17 C18 3.5(14) . . . . ?
C13 C18 C17 C16 -0.8(15) . . . . ?
N3 C9 N4A C11A 166(2) . . . . ?
S2A C9 N4A C11A -23(3) . . . . ?
C9 N4A C11A C12A -86(3) . . . . ?
C9 N4A C11A C13A 142(2) . . . . ?
N4A C11A C13A C14A 146.7(19) . . . . ?
C12A C11A C13A C14A 17(4) . . . . ?
N4A C11A C13A C18A -35(3) . . . . ?
C12A C11A C13A C18A -165(2) . . . . ?
C18A C13A C14A C15A 0.0 . . . . ?
C11A C13A C14A C15A 178(2) . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C14A C15A C16A C17A 0.0 . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C16A C17A C18A C13A 0.0 . . . . ?
C14A C13A C18A C17A 0.0 . . . . ?
C11A C13A C18A C17A -178(2) . . . . ?
C5 C4 N3A C9A -129(3) . . . . ?
C3 C4 N3A C9A 111(3) . . . . ?
C11 N4 C9A N3A -178.7(18) . . . . ?
C11 N4 C9A S2A 3(4) . . . . ?
C4 N3A C9A N4 -147(2) . . . . ?
C4 N3A C9A S2A 31(4) . . . . ?
N2 C2 N1 C1 -12.2(4) . . . . ?
S1 C2 N1 C1 167.9(2) . . . . ?
C31 C1 N1 C2 82.7(3) . . . . ?
C41 C1 N1 C2 -43.6(3) . . . . ?
C21 C1 N1 C2 -161.8(3) . . . . ?
C31 C1 N1 H1 -100.5 . . . . ?
C21 C1 N1 H1 15.0 . . . . ?
C41 C1 N1 H1 133.2 . . . . ?
C2 N2 C3 H3A -17.5 . . . . ?
C9A N3A C4 H4A -9.0 . . . . ?
C12 C11 N4 H4 60.3 . . . . ?
C13 C11 N4 H4 -63.8 . . . . ?
C13A C11A N4A H4AA -61.2 . . . . ?
C12A C11A N4A H4AA 70.8 . . . . ?
C9 N3 C4 H4B 5.3 . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O1 0.86 2.20 2.899(14) 138.9 . yes

_refine_diff_density_max         0.165
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.033

