# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_mr-08
_database_code_depnum_ccdc_archive 'CCDC 1979721'
loop_
_audit_author_name
_audit_author_address
mohan
;Kaohsiung medical university
Taiwan
;
_audit_update_record             
;
2020-01-23 deposited with the CCDC.	2020-03-06 downloaded from the CCDC.
;
_audit_creation_date             2019-11-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H35 N O5 S2 Se'
_chemical_formula_sum            'C38 H35 N O5 S2 Se'
_chemical_formula_weight         728.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C38 H35 N1 O5 S2 Se1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.4315(3)
_cell_length_b                   11.9782(3)
_cell_length_c                   19.7756(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.022(2)
_cell_angle_gamma                90
_cell_volume                     3405.35(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17290
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.0020
_cell_measurement_theta_min      1.8360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.270
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.36a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36988
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.108
_diffrn_reflns_theta_min         1.679
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     23.00  48.00   0.50   60.37    --   10.60  34.00 162.00   50
  2  ω    -26.00   0.00   0.50   60.37    --   10.60 -34.00   4.00   52
  3  ω      1.00  26.00   0.50   60.37    --  -10.90  34.00 162.00   50
  4  ω    -42.00  -3.00   0.50   60.37    --  -10.90 -34.00   4.00   78
  5  ω    -79.00  18.00   0.50   60.37    --   10.60 -82.00  60.00  194
  6  ω    -20.00  99.00   0.50   60.37    --   10.60  57.00-180.00  238
  7  ω      6.00  50.00   0.50   60.37    --   10.60  77.00 -60.00   88
  8  ω    -14.00  84.00   0.50   60.37    --   10.60  77.00-120.00  196
  9  ω    -36.00  14.00   0.50   60.37    --  -10.90 -77.00 -30.00  100
 10  ω     54.00  79.00   0.50   60.37    --  -10.90  77.00 -90.00   50
 11  ω    -39.00 -14.00   0.50   60.37    --  -10.90 -77.00 -60.00   50
 12  ω    -93.00 -68.00   0.50   60.37    --  -10.90 -77.00 -60.00   50
 13  ω    -13.00  16.00   0.50   60.37    --  -10.90  77.00 -90.00   58
 14  ω    -82.00 -57.00   0.50   60.37    --  -10.90 -77.00 -30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0446451000
_diffrn_orient_matrix_UB_12      -0.0026581000
_diffrn_orient_matrix_UB_13      0.0122902000
_diffrn_orient_matrix_UB_21      0.0196315000
_diffrn_orient_matrix_UB_22      -0.0255631000
_diffrn_orient_matrix_UB_23      0.0302979000
_diffrn_orient_matrix_UB_31      0.0072046000
_diffrn_orient_matrix_UB_32      0.0533932000
_diffrn_orient_matrix_UB_33      0.0150853000
_diffrn_oxdiff_digest_frames     
;
015f4185187708691ae56834cf2b2e6a54000257c1a
;
_diffrn_oxdiff_digest_hkl        
;
01a6b2875fb056a48718f69dbabee21ff64207
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5862
_reflns_number_total             7121
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.36a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.36a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.36a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         7121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      0.938
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1218
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1,H2), C23(H18,H19), C31(H27,H28)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H3), C6(H4), C7(H5), C8(H6), C9(H7), C11(H8), C12(H9), C13(H10), C14(H11),
 C15(H12), C18(H13), C19(H14), C20(H15), C21(H16), C22(H17), C25(H20), C26(H21),
  C28(H22), C29(H23), C33(H29), C34(H30), C36(H31), C37(H32)
2.c Idealised Me refined as rotating group:
 C30(H24,H25,H26), C38(H33,H34,H35)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.38292(2) 0.41445(2) 0.47412(2) 0.02717(10) Uani 1 1 d . . . . .
S1 S 0.49703(4) 0.92444(4) 0.36268(3) 0.02059(14) Uani 1 1 d . . . . .
S2 S 0.56683(4) 0.51205(5) 0.23407(3) 0.02401(14) Uani 1 1 d . . . . .
O1 O 0.49704(11) 0.91696(12) 0.28975(7) 0.0255(4) Uani 1 1 d . . . . .
O2 O 0.44498(11) 1.01373(13) 0.39045(8) 0.0281(4) Uani 1 1 d . . . . .
O3 O 0.88187(12) 0.9416(2) 0.48395(9) 0.0477(5) Uani 1 1 d . . . . .
O4 O 0.55439(11) 0.39353(14) 0.23408(9) 0.0331(4) Uani 1 1 d . . . . .
O5 O 0.55219(11) 0.57408(15) 0.17227(8) 0.0338(4) Uani 1 1 d . . . . .
N1 N 0.49379(12) 0.56228(15) 0.28459(9) 0.0217(4) Uani 1 1 d . . . . .
C1 C 0.48572(15) 0.50953(19) 0.35127(11) 0.0243(5) Uani 1 1 d . . . . .
H1 H 0.5471 0.5038 0.3777 0.029 Uiso 1 1 calc R . . . .
H2 H 0.4577 0.4342 0.3463 0.029 Uiso 1 1 calc R . . . .
C2 C 0.42184(15) 0.59027(16) 0.38440(11) 0.0198(4) Uani 1 1 d . . . . .
C3 C 0.37394(15) 0.56506(18) 0.43717(11) 0.0225(5) Uani 1 1 d . . . . .
C4 C 0.31201(15) 0.64030(19) 0.47246(11) 0.0230(5) Uani 1 1 d . . . . .
C5 C 0.34811(16) 0.69438(19) 0.53148(11) 0.0255(5) Uani 1 1 d . . . . .
H3 H 0.4113 0.6841 0.5480 0.031 Uiso 1 1 calc R . . . .
C6 C 0.28978(18) 0.7647(2) 0.56654(12) 0.0318(6) Uani 1 1 d . . . . .
H4 H 0.3144 0.8041 0.6058 0.038 Uiso 1 1 calc R . . . .
C7 C 0.19647(17) 0.7761(2) 0.54364(13) 0.0344(6) Uani 1 1 d . . . . .
H5 H 0.1567 0.8215 0.5679 0.041 Uiso 1 1 calc R . . . .
C8 C 0.16187(17) 0.7215(2) 0.48561(13) 0.0343(6) Uani 1 1 d . . . . .
H6 H 0.0982 0.7300 0.4697 0.041 Uiso 1 1 calc R . . . .
C9 C 0.21891(15) 0.6541(2) 0.45010(12) 0.0296(5) Uani 1 1 d . . . . .
H7 H 0.1940 0.6171 0.4101 0.036 Uiso 1 1 calc R . . . .
C10 C 0.25454(15) 0.37716(19) 0.45087(11) 0.0230(5) Uani 1 1 d . . . . .
C11 C 0.19924(18) 0.3471(2) 0.50078(13) 0.0380(6) Uani 1 1 d . . . . .
H8 H 0.2242 0.3448 0.5468 0.046 Uiso 1 1 calc R . . . .
C12 C 0.1075(2) 0.3203(3) 0.48388(18) 0.0609(9) Uani 1 1 d . . . . .
H9 H 0.0693 0.2979 0.5182 0.073 Uiso 1 1 calc R . . . .
C13 C 0.0702(2) 0.3260(3) 0.41626(18) 0.0560(8) Uani 1 1 d . . . . .
H10 H 0.0065 0.3087 0.4048 0.067 Uiso 1 1 calc R . . . .
C14 C 0.1257(2) 0.3566(2) 0.36654(15) 0.0442(7) Uani 1 1 d . . . . .
H11 H 0.1005 0.3609 0.3206 0.053 Uiso 1 1 calc R . . . .
C15 C 0.21863(18) 0.3811(2) 0.38335(13) 0.0343(6) Uani 1 1 d . . . . .
H12 H 0.2577 0.4006 0.3489 0.041 Uiso 1 1 calc R . . . .
C16 C 0.42146(14) 0.70350(17) 0.34631(10) 0.0198(4) Uani 1 1 d . . . . .
C17 C 0.32412(14) 0.72508(18) 0.31094(10) 0.0217(5) Uani 1 1 d . . . . .
C18 C 0.27315(15) 0.82067(19) 0.32131(11) 0.0259(5) Uani 1 1 d . . . . .
H13 H 0.3000 0.8785 0.3495 0.031 Uiso 1 1 calc R . . . .
C19 C 0.18261(16) 0.8330(2) 0.29075(13) 0.0327(6) Uani 1 1 d . . . . .
H14 H 0.1482 0.8986 0.2988 0.039 Uiso 1 1 calc R . . . .
C20 C 0.14309(16) 0.7508(2) 0.24911(13) 0.0361(6) Uani 1 1 d . . . . .
H15 H 0.0813 0.7588 0.2289 0.043 Uiso 1 1 calc R . . . .
C21 C 0.19420(17) 0.6561(2) 0.23694(13) 0.0376(6) Uani 1 1 d . . . . .
H16 H 0.1680 0.6000 0.2072 0.045 Uiso 1 1 calc R . . . .
C22 C 0.28304(16) 0.6431(2) 0.26785(12) 0.0303(5) Uani 1 1 d . . . . .
H17 H 0.3169 0.5771 0.2597 0.036 Uiso 1 1 calc R . . . .
C23 C 0.45580(15) 0.79457(18) 0.39731(10) 0.0221(5) Uani 1 1 d . . . . .
H18 H 0.5069 0.7627 0.4280 0.026 Uiso 1 1 calc R . . . .
H19 H 0.4043 0.8128 0.4254 0.026 Uiso 1 1 calc R . . . .
C24 C 0.61249(15) 0.93066(17) 0.39870(11) 0.0215(5) Uani 1 1 d . . . . .
C25 C 0.68683(16) 0.91065(19) 0.35932(12) 0.0283(5) Uani 1 1 d . . . . .
H20 H 0.6759 0.8956 0.3121 0.034 Uiso 1 1 calc R . . . .
C26 C 0.77595(18) 0.9132(2) 0.39022(13) 0.0353(6) Uani 1 1 d . . . . .
H21 H 0.8271 0.8992 0.3643 0.042 Uiso 1 1 calc R . . . .
C27 C 0.79171(17) 0.9362(2) 0.45980(13) 0.0343(6) Uani 1 1 d . . . . .
C28 C 0.71728(17) 0.9519(2) 0.49889(12) 0.0318(5) Uani 1 1 d . . . . .
H22 H 0.7277 0.9638 0.5464 0.038 Uiso 1 1 calc R . . . .
C29 C 0.62816(17) 0.9498(2) 0.46758(11) 0.0283(5) Uani 1 1 d . . . . .
H23 H 0.5769 0.9617 0.4937 0.034 Uiso 1 1 calc R . . . .
C30 C 0.9023(2) 0.9680(3) 0.55429(15) 0.0628(10) Uani 1 1 d . . . . .
H24 H 0.8766 1.0415 0.5637 0.094 Uiso 1 1 calc GR . . . .
H25 H 0.9699 0.9690 0.5652 0.094 Uiso 1 1 calc GR . . . .
H26 H 0.8745 0.9115 0.5821 0.094 Uiso 1 1 calc GR . . . .
C31 C 0.49439(15) 0.68378(18) 0.29432(11) 0.0228(5) Uani 1 1 d . . . . .
H27 H 0.4763 0.7229 0.2511 0.027 Uiso 1 1 calc R . . . .
H28 H 0.5567 0.7101 0.3125 0.027 Uiso 1 1 calc R . . . .
C32 C 0.68047(14) 0.54104(18) 0.26918(10) 0.0193(4) Uani 1 1 d . . . . .
C33 C 0.72552(16) 0.46709(19) 0.31520(11) 0.0248(5) Uani 1 1 d . . . . .
H29 H 0.6944 0.4025 0.3295 0.030 Uiso 1 1 calc R . . . .
C34 C 0.81662(16) 0.4890(2) 0.33992(12) 0.0291(5) Uani 1 1 d . . . . .
H30 H 0.8476 0.4387 0.3714 0.035 Uiso 1 1 calc R . . . .
C35 C 0.86372(17) 0.58271(19) 0.31966(12) 0.0280(5) Uani 1 1 d . . . . .
C36 C 0.81567(16) 0.6562(2) 0.27433(12) 0.0283(5) Uani 1 1 d . . . . .
H31 H 0.8462 0.7216 0.2606 0.034 Uiso 1 1 calc R . . . .
C37 C 0.72576(16) 0.63656(19) 0.24919(11) 0.0257(5) Uani 1 1 d . . . . .
H32 H 0.6945 0.6877 0.2183 0.031 Uiso 1 1 calc R . . . .
C38 C 0.96406(18) 0.6037(2) 0.34386(15) 0.0437(7) Uani 1 1 d . . . . .
H33 H 1.0039 0.5779 0.3094 0.065 Uiso 1 1 calc GR . . . .
H34 H 0.9798 0.5630 0.3863 0.065 Uiso 1 1 calc GR . . . .
H35 H 0.9738 0.6838 0.3516 0.065 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C3 1.946(2) . ?
Se1 C10 1.922(2) . ?
S1 O1 1.4450(16) . ?
S1 O2 1.4429(16) . ?
S1 C23 1.821(2) . ?
S1 C24 1.755(2) . ?
S2 O4 1.4310(17) . ?
S2 O5 1.4300(17) . ?
S2 N1 1.6296(18) . ?
S2 C32 1.759(2) . ?
O3 C27 1.348(3) . ?
O3 C30 1.432(4) . ?
N1 C1 1.476(3) . ?
N1 C31 1.468(3) . ?
C1 H1 0.9900 . ?
C1 H2 0.9900 . ?
C1 C2 1.523(3) . ?
C2 C3 1.336(3) . ?
C2 C16 1.551(3) . ?
C3 C4 1.486(3) . ?
C4 C5 1.395(3) . ?
C4 C9 1.387(3) . ?
C5 H3 0.9500 . ?
C5 C6 1.414(3) . ?
C6 H4 0.9500 . ?
C6 C7 1.389(3) . ?
C7 H5 0.9500 . ?
C7 C8 1.377(4) . ?
C8 H6 0.9500 . ?
C8 C9 1.387(3) . ?
C9 H7 0.9500 . ?
C10 C11 1.371(3) . ?
C10 C15 1.390(3) . ?
C11 H8 0.9500 . ?
C11 C12 1.375(4) . ?
C12 H9 0.9500 . ?
C12 C13 1.399(5) . ?
C13 H10 0.9500 . ?
C13 C14 1.372(4) . ?
C14 H11 0.9500 . ?
C14 C15 1.385(4) . ?
C15 H12 0.9500 . ?
C16 C17 1.535(3) . ?
C16 C23 1.538(3) . ?
C16 C31 1.552(3) . ?
C17 C18 1.386(3) . ?
C17 C22 1.398(3) . ?
C18 H13 0.9500 . ?
C18 C19 1.399(3) . ?
C19 H14 0.9500 . ?
C19 C20 1.376(4) . ?
C20 H15 0.9500 . ?
C20 C21 1.385(4) . ?
C21 H16 0.9500 . ?
C21 C22 1.380(3) . ?
C22 H17 0.9500 . ?
C23 H18 0.9900 . ?
C23 H19 0.9900 . ?
C24 C25 1.400(3) . ?
C24 C29 1.380(3) . ?
C25 H20 0.9500 . ?
C25 C26 1.375(3) . ?
C26 H21 0.9500 . ?
C26 C27 1.402(4) . ?
C27 C28 1.390(4) . ?
C28 H22 0.9500 . ?
C28 C29 1.378(3) . ?
C29 H23 0.9500 . ?
C30 H24 0.9800 . ?
C30 H25 0.9800 . ?
C30 H26 0.9800 . ?
C31 H27 0.9900 . ?
C31 H28 0.9900 . ?
C32 C33 1.390(3) . ?
C32 C37 1.392(3) . ?
C33 H29 0.9500 . ?
C33 C34 1.387(3) . ?
C34 H30 0.9500 . ?
C34 C35 1.390(3) . ?
C35 C36 1.397(3) . ?
C35 C38 1.506(3) . ?
C36 H31 0.9500 . ?
C36 C37 1.369(3) . ?
C37 H32 0.9500 . ?
C38 H33 0.9800 . ?
C38 H34 0.9800 . ?
C38 H35 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
C10 Se1 C3 95.42(9) . . ?
O1 S1 C23 110.55(9) . . ?
O1 S1 C24 108.95(10) . . ?
O2 S1 O1 118.12(9) . . ?
O2 S1 C23 106.98(10) . . ?
O2 S1 C24 108.74(10) . . ?
C24 S1 C23 102.33(10) . . ?
O4 S2 N1 106.16(10) . . ?
O4 S2 C32 107.97(10) . . ?
O5 S2 O4 120.43(11) . . ?
O5 S2 N1 106.08(10) . . ?
O5 S2 C32 107.32(10) . . ?
N1 S2 C32 108.41(10) . . ?
C27 O3 C30 117.7(2) . . ?
C1 N1 S2 119.71(14) . . ?
C31 N1 S2 116.73(14) . . ?
C31 N1 C1 107.89(16) . . ?
N1 C1 H1 111.3 . . ?
N1 C1 H2 111.3 . . ?
N1 C1 C2 102.15(17) . . ?
H1 C1 H2 109.2 . . ?
C2 C1 H1 111.3 . . ?
C2 C1 H2 111.3 . . ?
C1 C2 C16 108.83(17) . . ?
C3 C2 C1 124.51(19) . . ?
C3 C2 C16 126.66(19) . . ?
C2 C3 Se1 118.75(16) . . ?
C2 C3 C4 127.1(2) . . ?
C4 C3 Se1 114.13(15) . . ?
C5 C4 C3 118.6(2) . . ?
C9 C4 C3 121.9(2) . . ?
C9 C4 C5 119.5(2) . . ?
C4 C5 H3 120.3 . . ?
C4 C5 C6 119.5(2) . . ?
C6 C5 H3 120.3 . . ?
C5 C6 H4 120.0 . . ?
C7 C6 C5 120.0(2) . . ?
C7 C6 H4 120.0 . . ?
C6 C7 H5 120.2 . . ?
C8 C7 C6 119.7(2) . . ?
C8 C7 H5 120.2 . . ?
C7 C8 H6 119.6 . . ?
C7 C8 C9 120.7(2) . . ?
C9 C8 H6 119.6 . . ?
C4 C9 H7 119.7 . . ?
C8 C9 C4 120.6(2) . . ?
C8 C9 H7 119.7 . . ?
C11 C10 Se1 119.90(18) . . ?
C11 C10 C15 120.6(2) . . ?
C15 C10 Se1 119.49(18) . . ?
C10 C11 H8 120.2 . . ?
C10 C11 C12 119.7(3) . . ?
C12 C11 H8 120.2 . . ?
C11 C12 H9 119.9 . . ?
C11 C12 C13 120.2(3) . . ?
C13 C12 H9 119.9 . . ?
C12 C13 H10 120.1 . . ?
C14 C13 C12 119.9(3) . . ?
C14 C13 H10 120.1 . . ?
C13 C14 H11 120.0 . . ?
C13 C14 C15 119.9(3) . . ?
C15 C14 H11 120.0 . . ?
C10 C15 H12 120.2 . . ?
C14 C15 C10 119.7(2) . . ?
C14 C15 H12 120.2 . . ?
C2 C16 C31 102.41(16) . . ?
C17 C16 C2 109.43(17) . . ?
C17 C16 C23 114.13(17) . . ?
C17 C16 C31 111.73(17) . . ?
C23 C16 C2 108.33(16) . . ?
C23 C16 C31 110.12(17) . . ?
C18 C17 C16 123.24(19) . . ?
C18 C17 C22 117.9(2) . . ?
C22 C17 C16 118.80(19) . . ?
C17 C18 H13 119.6 . . ?
C17 C18 C19 120.8(2) . . ?
C19 C18 H13 119.6 . . ?
C18 C19 H14 119.8 . . ?
C20 C19 C18 120.4(2) . . ?
C20 C19 H14 119.8 . . ?
C19 C20 H15 120.3 . . ?
C19 C20 C21 119.4(2) . . ?
C21 C20 H15 120.3 . . ?
C20 C21 H16 119.9 . . ?
C22 C21 C20 120.3(2) . . ?
C22 C21 H16 119.9 . . ?
C17 C22 H17 119.4 . . ?
C21 C22 C17 121.2(2) . . ?
C21 C22 H17 119.4 . . ?
S1 C23 H18 108.0 . . ?
S1 C23 H19 108.0 . . ?
C16 C23 S1 117.17(14) . . ?
C16 C23 H18 108.0 . . ?
C16 C23 H19 108.0 . . ?
H18 C23 H19 107.2 . . ?
C25 C24 S1 120.88(17) . . ?
C29 C24 S1 118.38(17) . . ?
C29 C24 C25 120.7(2) . . ?
C24 C25 H20 120.6 . . ?
C26 C25 C24 118.8(2) . . ?
C26 C25 H20 120.6 . . ?
C25 C26 H21 119.8 . . ?
C25 C26 C27 120.4(2) . . ?
C27 C26 H21 119.8 . . ?
O3 C27 C26 115.2(2) . . ?
O3 C27 C28 124.4(2) . . ?
C28 C27 C26 120.4(2) . . ?
C27 C28 H22 120.5 . . ?
C29 C28 C27 118.9(2) . . ?
C29 C28 H22 120.5 . . ?
C24 C29 H23 119.6 . . ?
C28 C29 C24 120.8(2) . . ?
C28 C29 H23 119.6 . . ?
O3 C30 H24 109.5 . . ?
O3 C30 H25 109.5 . . ?
O3 C30 H26 109.5 . . ?
H24 C30 H25 109.5 . . ?
H24 C30 H26 109.5 . . ?
H25 C30 H26 109.5 . . ?
N1 C31 C16 103.95(16) . . ?
N1 C31 H27 111.0 . . ?
N1 C31 H28 111.0 . . ?
C16 C31 H27 111.0 . . ?
C16 C31 H28 111.0 . . ?
H27 C31 H28 109.0 . . ?
C33 C32 S2 119.95(17) . . ?
C33 C32 C37 120.4(2) . . ?
C37 C32 S2 119.66(17) . . ?
C32 C33 H29 120.5 . . ?
C34 C33 C32 119.0(2) . . ?
C34 C33 H29 120.5 . . ?
C33 C34 H30 119.2 . . ?
C33 C34 C35 121.6(2) . . ?
C35 C34 H30 119.2 . . ?
C34 C35 C36 117.8(2) . . ?
C34 C35 C38 121.6(2) . . ?
C36 C35 C38 120.6(2) . . ?
C35 C36 H31 119.1 . . ?
C37 C36 C35 121.8(2) . . ?
C37 C36 H31 119.1 . . ?
C32 C37 H32 120.3 . . ?
C36 C37 C32 119.5(2) . . ?
C36 C37 H32 120.3 . . ?
C35 C38 H33 109.5 . . ?
C35 C38 H34 109.5 . . ?
C35 C38 H35 109.5 . . ?
H33 C38 H34 109.5 . . ?
H33 C38 H35 109.5 . . ?
H34 C38 H35 109.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.373
_oxdiff_exptl_absorpt_empirical_full_min 0.620
####################################################################### 
# 
# 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_mr0878
_database_code_depnum_ccdc_archive 'CCDC 1979726'
loop_
_audit_author_name
_audit_author_address
mohan
;Kaohsiung medical university
Taiwan
;
_audit_update_record             
;
2020-01-23 deposited with the CCDC.	2020-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C31 H28 Br N O2 S2'
_chemical_formula_sum            'C31 H28 Br N O2 S2'
_chemical_melting_point          ?

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            colourless
_diffrn_ambient_temperature      287(2)
_chemical_formula_weight         590.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.7099(13)
_cell_length_b                   16.6188(17)
_cell_length_c                   13.6736(16)
_cell_angle_alpha                90
_cell_angle_beta                 104.205(6)
_cell_angle_gamma                90
_cell_volume                     2799.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    287(2)
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      2.893
_cell_measurement_theta_max      27.841
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.646
_shelx_estimated_absorpt_T_min   0.621
_shelx_estimated_absorpt_T_max   0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7050
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50510
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.957
_diffrn_reflns_theta_max         28.386
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             6777
_reflns_number_gt                4228
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1747P)²+3.9198P] 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_number_reflns         6777
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1323
_refine_ls_R_factor_gt           0.0834
_refine_ls_wR_factor_ref         0.3108
_refine_ls_wR_factor_gt          0.2339
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.002
_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
Br Br 0.51371(5) 0.18822(5) 0.93084(7) 0.0980(4) Uani 1 1 d . . . . .
S1 S 0.09933(10) 0.54994(7) 0.82637(10) 0.0546(3) Uani 1 1 d . . . . .
S2 S 0.27334(10) 0.24155(6) 0.81632(10) 0.0528(3) Uani 1 1 d . . . . .
O1 O 0.0704(4) 0.5646(2) 0.7207(3) 0.0733(11) Uani 1 1 d . . . . .
O2 O 0.0454(3) 0.5916(2) 0.8916(3) 0.0715(11) Uani 1 1 d . . . . .
N N 0.0787(3) 0.4547(2) 0.8416(3) 0.0517(9) Uani 1 1 d . . . . .
C1 C 0.2394(4) 0.5683(2) 0.8709(4) 0.0500(10) Uani 1 1 d . . . . .
C2 C 0.3068(5) 0.5591(3) 0.8063(5) 0.0672(14) Uani 1 1 d . . . . .
H2B H 0.2787 0.5434 0.7397 0.081 Uiso 1 1 calc R U . . .
C3 C 0.4159(6) 0.5735(4) 0.8418(6) 0.0819(19) Uani 1 1 d . . . . .
H3A H 0.4608 0.5675 0.7979 0.098 Uiso 1 1 calc R U . . .
C4 C 0.4612(5) 0.5961(3) 0.9391(6) 0.0765(18) Uani 1 1 d . . . . .
C5 C 0.3945(6) 0.6040(3) 1.0035(5) 0.0753(17) Uani 1 1 d . . . . .
H5A H 0.4239 0.6182 1.0704 0.090 Uiso 1 1 calc R U . . .
C6 C 0.2824(5) 0.5908(3) 0.9694(4) 0.0656(13) Uani 1 1 d . . . . .
H6A H 0.2375 0.5973 1.0132 0.079 Uiso 1 1 calc R U . . .
C7 C 0.5819(5) 0.6114(4) 0.9748(8) 0.111(3) Uani 1 1 d . . . . .
H7A H 0.5993 0.6266 1.0446 0.167 Uiso 1 1 calc R U . . .
H7B H 0.6208 0.5633 0.9668 0.167 Uiso 1 1 calc R U . . .
H7C H 0.6022 0.6539 0.9356 0.167 Uiso 1 1 calc R U . . .
C8 C 0.1117(4) 0.3938(3) 0.7751(4) 0.0508(10) Uani 1 1 d . . . . .
H8A H 0.1895 0.3944 0.7819 0.061 Uiso 1 1 calc R U . . .
H8B H 0.0745 0.4020 0.7049 0.061 Uiso 1 1 calc R U . . .
C9 C 0.0749(4) 0.3151(2) 0.8169(4) 0.0463(10) Uani 1 1 d . . . . .
C10 C 0.1115(4) 0.3319(2) 0.9296(4) 0.0481(10) Uani 1 1 d . . . . .
C11 C 0.0997(5) 0.4218(3) 0.9438(4) 0.0587(12) Uani 1 1 d . . . . .
H11A H 0.0397 0.4330 0.9740 0.070 Uiso 1 1 calc R U . . .
H11B H 0.1656 0.4442 0.9863 0.070 Uiso 1 1 calc R U . . .
C12 C 0.1262(4) 0.2413(3) 0.7772(3) 0.0467(9) Uani 1 1 d . . . . .
H12A H 0.1037 0.2407 0.7041 0.056 Uiso 1 1 calc R U . . .
H12B H 0.0992 0.1926 0.8016 0.056 Uiso 1 1 calc R U . . .
C13 C 0.3037(4) 0.1385(3) 0.8130(4) 0.0505(10) Uani 1 1 d . . . . .
C14 C 0.2328(4) 0.0800(3) 0.7620(4) 0.0603(12) Uani 1 1 d . . . . .
H14A H 0.1641 0.0951 0.7247 0.072 Uiso 1 1 calc R U . . .
C15 C 0.2623(6) 0.0001(3) 0.7657(6) 0.0818(18) Uani 1 1 d . . . . .
H15A H 0.2133 -0.0383 0.7322 0.098 Uiso 1 1 calc R U . . .
C16 C 0.3648(6) -0.0231(4) 0.8190(7) 0.094(2) Uani 1 1 d . . . . .
H16A H 0.3840 -0.0772 0.8225 0.113 Uiso 1 1 calc R U . . .
C17 C 0.4376(6) 0.0327(4) 0.8663(6) 0.0816(18) Uani 1 1 d . . . . .
H17A H 0.5069 0.0169 0.9011 0.098 Uiso 1 1 calc R U . . .
C18 C 0.4087(4) 0.1129(3) 0.8628(4) 0.0596(12) Uani 1 1 d . . . . .
C19 C -0.0484(4) 0.3038(2) 0.7808(4) 0.0530(11) Uani 1 1 d . . . . .
C20 C -0.0992(5) 0.3049(3) 0.6775(5) 0.0701(15) Uani 1 1 d . . . . .
H20A H -0.0582 0.3166 0.6315 0.084 Uiso 1 1 calc R U . . .
C21 C -0.2080(6) 0.2893(5) 0.6426(7) 0.095(2) Uani 1 1 d . . . . .
H21A H -0.2400 0.2894 0.5737 0.113 Uiso 1 1 calc R U . . .
C22 C -0.2700(6) 0.2732(4) 0.7110(9) 0.108(3) Uani 1 1 d . . . . .
H22A H -0.3437 0.2622 0.6880 0.130 Uiso 1 1 calc R U . . .
C23 C -0.2218(5) 0.2736(4) 0.8136(7) 0.088(2) Uani 1 1 d . . . . .
H23A H -0.2635 0.2632 0.8594 0.105 Uiso 1 1 calc R U . . .
C24 C -0.1117(5) 0.2894(3) 0.8482(6) 0.0712(15) Uani 1 1 d . . . . .
H24A H -0.0802 0.2904 0.9172 0.085 Uiso 1 1 calc R U . . .
C25 C 0.1542(4) 0.2848(3) 1.0090(4) 0.0517(10) Uani 1 1 d . . . . .
H25A H 0.1749 0.3124 1.0699 0.062 Uiso 1 1 calc R U . . .
C26 C 0.1742(4) 0.1979(3) 1.0178(4) 0.0515(10) Uani 1 1 d . . . . .
C27 C 0.2737(5) 0.1715(4) 1.0767(4) 0.0654(13) Uani 1 1 d . . . . .
H27A H 0.3246 0.2089 1.1097 0.078 Uiso 1 1 calc R U . . .
C28 C 0.2976(6) 0.0912(4) 1.0866(5) 0.0799(17) Uani 1 1 d . . . . .
H28A H 0.3643 0.0744 1.1264 0.096 Uiso 1 1 calc R U . . .
C29 C 0.2224(7) 0.0342(4) 1.0374(5) 0.0837(19) Uani 1 1 d . . . . .
H29A H 0.2397 -0.0203 1.0419 0.100 Uiso 1 1 calc R U . . .
C30 C 0.1249(6) 0.0589(3) 0.9835(5) 0.0731(16) Uani 1 1 d . . . . .
H30A H 0.0742 0.0206 0.9524 0.088 Uiso 1 1 calc R U . . .
C31 C 0.0971(5) 0.1399(3) 0.9725(4) 0.0612(12) Uani 1 1 d . . . . .
H31A H 0.0285 0.1554 0.9357 0.073 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
Br C18 1.898(6) . ?
S1 O1 1.421(4) . ?
S1 O2 1.430(4) . ?
S1 N 1.626(4) . ?
S1 C1 1.761(5) . ?
S2 C13 1.759(4) . ?
S2 C12 1.814(5) . ?
N C11 1.463(7) . ?
N C8 1.487(6) . ?
C1 C2 1.382(7) . ?
C1 C6 1.376(8) . ?
C2 C3 1.373(9) . ?
C2 H2B 0.9300 . ?
C3 C4 1.366(10) . ?
C3 H3A 0.9300 . ?
C4 C5 1.370(10) . ?
C4 C7 1.513(9) . ?
C5 C6 1.403(9) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.544(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.522(7) . ?
C9 C19 1.535(7) . ?
C9 C12 1.548(6) . ?
C10 C25 1.340(7) . ?
C10 C11 1.519(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.392(7) . ?
C13 C18 1.406(7) . ?
C14 C15 1.377(7) . ?
C14 H14A 0.9300 . ?
C15 C16 1.383(10) . ?
C15 H15A 0.9300 . ?
C16 C17 1.356(11) . ?
C16 H16A 0.9300 . ?
C17 C18 1.381(8) . ?
C17 H17A 0.9300 . ?
C19 C24 1.386(8) . ?
C19 C20 1.401(8) . ?
C20 C21 1.373(10) . ?
C20 H20A 0.9300 . ?
C21 C22 1.387(13) . ?
C21 H21A 0.9300 . ?
C22 C23 1.387(13) . ?
C22 H22A 0.9300 . ?
C23 C24 1.389(8) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C26 1.467(7) . ?
C25 H25A 0.9300 . ?
C26 C27 1.393(8) . ?
C26 C31 1.405(7) . ?
C27 C28 1.368(9) . ?
C27 H27A 0.9300 . ?
C28 C29 1.395(11) . ?
C28 H28A 0.9300 . ?
C29 C30 1.342(10) . ?
C29 H29A 0.9300 . ?
C30 C31 1.390(7) . ?
C30 H30A 0.9300 . ?
C31 H31A 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
O1 S1 O2 120.4(3) . . ?
O1 S1 N 106.7(2) . . ?
O2 S1 N 106.0(2) . . ?
O1 S1 C1 108.0(2) . . ?
O2 S1 C1 107.4(2) . . ?
N S1 C1 107.8(2) . . ?
C13 S2 C12 102.0(2) . . ?
C11 N C8 108.5(3) . . ?
C11 N S1 119.2(3) . . ?
C8 N S1 120.4(3) . . ?
C2 C1 C6 119.7(5) . . ?
C2 C1 S1 119.5(4) . . ?
C6 C1 S1 120.8(4) . . ?
C1 C2 C3 119.1(6) . . ?
C1 C2 H2B 120.5 . . ?
C3 C2 H2B 120.5 . . ?
C4 C3 C2 122.7(6) . . ?
C4 C3 H3A 118.7 . . ?
C2 C3 H3A 118.7 . . ?
C3 C4 C5 118.2(6) . . ?
C3 C4 C7 120.8(7) . . ?
C5 C4 C7 121.0(7) . . ?
C4 C5 C6 120.6(6) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
C5 C6 C1 119.7(5) . . ?
C5 C6 H6A 120.2 . . ?
C1 C6 H6A 120.2 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N C8 C9 101.2(4) . . ?
N C8 H8A 111.5 . . ?
C9 C8 H8A 111.5 . . ?
N C8 H8B 111.5 . . ?
C9 C8 H8B 111.5 . . ?
H8A C8 H8B 109.4 . . ?
C10 C9 C19 112.4(4) . . ?
C10 C9 C8 100.1(3) . . ?
C19 C9 C8 111.3(4) . . ?
C10 C9 C12 116.7(4) . . ?
C19 C9 C12 105.9(3) . . ?
C8 C9 C12 110.5(4) . . ?
C25 C10 C11 120.3(4) . . ?
C25 C10 C9 132.5(4) . . ?
C11 C10 C9 107.1(4) . . ?
N C11 C10 104.3(4) . . ?
N C11 H11A 110.9 . . ?
C10 C11 H11A 110.9 . . ?
N C11 H11B 110.9 . . ?
C10 C11 H11B 110.9 . . ?
H11A C11 H11B 108.9 . . ?
C9 C12 S2 112.8(3) . . ?
C9 C12 H12A 109.0 . . ?
S2 C12 H12A 109.0 . . ?
C9 C12 H12B 109.0 . . ?
S2 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 C18 117.0(4) . . ?
C14 C13 S2 125.0(4) . . ?
C18 C13 S2 118.0(4) . . ?
C15 C14 C13 121.1(6) . . ?
C15 C14 H14A 119.4 . . ?
C13 C14 H14A 119.4 . . ?
C16 C15 C14 120.1(6) . . ?
C16 C15 H15A 119.9 . . ?
C14 C15 H15A 119.9 . . ?
C17 C16 C15 120.3(6) . . ?
C17 C16 H16A 119.8 . . ?
C15 C16 H16A 119.8 . . ?
C16 C17 C18 120.0(6) . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C17 C18 C13 121.4(5) . . ?
C17 C18 Br 118.1(5) . . ?
C13 C18 Br 120.5(4) . . ?
C24 C19 C20 118.3(5) . . ?
C24 C19 C9 121.4(5) . . ?
C20 C19 C9 120.3(5) . . ?
C21 C20 C19 121.6(7) . . ?
C21 C20 H20A 119.2 . . ?
C19 C20 H20A 119.2 . . ?
C20 C21 C22 119.5(7) . . ?
C20 C21 H21A 120.2 . . ?
C22 C21 H21A 120.2 . . ?
C21 C22 C23 119.9(6) . . ?
C21 C22 H22A 120.1 . . ?
C23 C22 H22A 120.1 . . ?
C24 C23 C22 120.2(7) . . ?
C24 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 . . ?
C19 C24 C23 120.5(7) . . ?
C19 C24 H24A 119.8 . . ?
C23 C24 H24A 119.8 . . ?
C10 C25 C26 132.0(4) . . ?
C10 C25 H25A 114.0 . . ?
C26 C25 H25A 114.0 . . ?
C27 C26 C31 118.4(5) . . ?
C27 C26 C25 118.2(5) . . ?
C31 C26 C25 123.4(5) . . ?
C28 C27 C26 120.8(6) . . ?
C28 C27 H27A 119.6 . . ?
C26 C27 H27A 119.6 . . ?
C27 C28 C29 120.3(6) . . ?
C27 C28 H28A 119.8 . . ?
C29 C28 H28A 119.8 . . ?
C30 C29 C28 119.2(6) . . ?
C30 C29 H29A 120.4 . . ?
C28 C29 H29A 120.4 . . ?
C29 C30 C31 122.1(6) . . ?
C29 C30 H30A 118.9 . . ?
C31 C30 H30A 118.9 . . ?
C30 C31 C26 119.0(6) . . ?
C30 C31 H31A 120.5 . . ?
C26 C31 H31A 120.5 . . ?

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
O1 S1 N C11 -178.9(4) . . . . ?
O2 S1 N C11 -49.4(4) . . . . ?
C1 S1 N C11 65.4(4) . . . . ?
O1 S1 N C8 42.6(4) . . . . ?
O2 S1 N C8 172.1(4) . . . . ?
C1 S1 N C8 -73.2(4) . . . . ?
O1 S1 C1 C2 -27.1(5) . . . . ?
O2 S1 C1 C2 -158.4(4) . . . . ?
N S1 C1 C2 87.8(4) . . . . ?
O1 S1 C1 C6 153.6(4) . . . . ?
O2 S1 C1 C6 22.3(5) . . . . ?
N S1 C1 C6 -91.5(4) . . . . ?
C6 C1 C2 C3 -0.6(8) . . . . ?
S1 C1 C2 C3 -179.9(5) . . . . ?
C1 C2 C3 C4 0.4(10) . . . . ?
C2 C3 C4 C5 0.6(10) . . . . ?
C2 C3 C4 C7 -179.9(6) . . . . ?
C3 C4 C5 C6 -1.4(9) . . . . ?
C7 C4 C5 C6 179.1(5) . . . . ?
C4 C5 C6 C1 1.3(8) . . . . ?
C2 C1 C6 C5 -0.2(8) . . . . ?
S1 C1 C6 C5 179.1(4) . . . . ?
C11 N C8 C9 38.3(5) . . . . ?
S1 N C8 C9 -179.3(3) . . . . ?
N C8 C9 C10 -42.2(4) . . . . ?
N C8 C9 C19 76.8(4) . . . . ?
N C8 C9 C12 -165.8(4) . . . . ?
C19 C9 C10 C25 99.2(6) . . . . ?
C8 C9 C10 C25 -142.6(5) . . . . ?
C12 C9 C10 C25 -23.5(7) . . . . ?
C19 C9 C10 C11 -85.1(4) . . . . ?
C8 C9 C10 C11 33.1(5) . . . . ?
C12 C9 C10 C11 152.2(4) . . . . ?
C8 N C11 C10 -17.5(5) . . . . ?
S1 N C11 C10 -160.5(3) . . . . ?
C25 C10 C11 N 165.5(4) . . . . ?
C9 C10 C11 N -10.8(5) . . . . ?
C10 C9 C12 S2 -51.8(5) . . . . ?
C19 C9 C12 S2 -177.9(3) . . . . ?
C8 C9 C12 S2 61.5(4) . . . . ?
C13 S2 C12 C9 154.5(3) . . . . ?
C12 S2 C13 C14 17.8(5) . . . . ?
C12 S2 C13 C18 -164.2(4) . . . . ?
C18 C13 C14 C15 3.9(8) . . . . ?
S2 C13 C14 C15 -178.2(5) . . . . ?
C13 C14 C15 C16 -1.3(10) . . . . ?
C14 C15 C16 C17 -1.3(12) . . . . ?
C15 C16 C17 C18 1.2(12) . . . . ?
C16 C17 C18 C13 1.6(10) . . . . ?
C16 C17 C18 Br 179.8(6) . . . . ?
C14 C13 C18 C17 -4.0(8) . . . . ?
S2 C13 C18 C17 177.9(5) . . . . ?
C14 C13 C18 Br 177.8(4) . . . . ?
S2 C13 C18 Br -0.3(6) . . . . ?
C10 C9 C19 C24 -15.9(6) . . . . ?
C8 C9 C19 C24 -127.2(5) . . . . ?
C12 C9 C19 C24 112.7(5) . . . . ?
C10 C9 C19 C20 166.4(4) . . . . ?
C8 C9 C19 C20 55.1(5) . . . . ?
C12 C9 C19 C20 -65.0(5) . . . . ?
C24 C19 C20 C21 -2.5(8) . . . . ?
C9 C19 C20 C21 175.3(5) . . . . ?
C19 C20 C21 C22 1.1(10) . . . . ?
C20 C21 C22 C23 0.4(10) . . . . ?
C21 C22 C23 C24 -0.4(10) . . . . ?
C20 C19 C24 C23 2.4(8) . . . . ?
C9 C19 C24 C23 -175.3(5) . . . . ?
C22 C23 C24 C19 -1.0(9) . . . . ?
C11 C10 C25 C26 179.5(5) . . . . ?
C9 C10 C25 C26 -5.3(9) . . . . ?
C10 C25 C26 C27 135.3(6) . . . . ?
C10 C25 C26 C31 -46.8(8) . . . . ?
C31 C26 C27 C28 2.8(8) . . . . ?
C25 C26 C27 C28 -179.1(5) . . . . ?
C26 C27 C28 C29 0.2(10) . . . . ?
C27 C28 C29 C30 -2.6(10) . . . . ?
C28 C29 C30 C31 1.9(10) . . . . ?
C29 C30 C31 C26 1.2(9) . . . . ?
C27 C26 C31 C30 -3.5(8) . . . . ?
C25 C26 C31 C30 178.6(5) . . . . ?

_refine_diff_density_max         1.362
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.097


_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_h-m   P2(1)/c
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?

####################################################################### 
# 
# 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_exp_243
_database_code_depnum_ccdc_archive 'CCDC 1979727'
loop_
_audit_author_name
_audit_author_address
mohan
;Kaohsiung medical university
Taiwan
;
_audit_update_record             
;
2020-01-23 deposited with the CCDC.	2020-03-06 downloaded from the CCDC.
;
_audit_creation_date             2019-12-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H31 N O2 S2 Se2'
_chemical_formula_sum            'C35 H31 N O2 S2 Se2'
_chemical_formula_weight         719.65
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.9578(4)
_cell_length_b                   9.9529(2)
_cell_length_c                   21.8477(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.937(2)
_cell_angle_gamma                90
_cell_volume                     3094.46(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19192
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.9310
_cell_measurement_theta_min      1.9630
_shelx_estimated_absorpt_T_max   0.629
_shelx_estimated_absorpt_T_min   0.567
_exptl_absorpt_coefficient_mu    2.558
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.36a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            37716
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.075
_diffrn_reflns_theta_min         1.968
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00  11.00   0.50   19.71    --   10.60  -4.00 -97.00  116
  2  ω    -14.00  11.00   0.50   19.71    --   10.60   4.00  77.00   50
  3  ω    -33.00  18.00   0.50   19.71    --  -10.90   4.00  77.00  102
  4  ω     14.00  40.00   0.50   19.71    --  -10.90  -4.00 -97.00   52
  5  ω    -17.00  11.00   0.50   19.71    --   10.60  82.00 150.00   56
  6  ω     -9.00  16.00   0.50   19.71    --   10.60  82.00-180.00   50
  7  ω     75.00 100.00   0.50   19.71    --   10.60  82.00 150.00   50
  8  ω     31.00  98.00   0.50   19.71    --   10.60  82.00-150.00  134
  9  ω    -12.00  52.00   0.50   19.71    --   10.60  57.00-180.00  128
 10  ω    -15.00  49.00   0.50   19.71    --   10.60  77.00  90.00  128
 11  ω      1.00  27.00   0.50   19.71    --   10.60  82.00-150.00   52
 12  ω    -77.00  18.00   0.50   19.71    --   10.60 -38.00  90.00  190
 13  ω    -32.00  -7.00   0.50   19.71    --   10.60 -77.00  30.00   50
 14  ω    -93.00  17.00   0.50   19.71    --  -10.90 -57.00 150.00  220
 15  ω    -41.00   6.00   0.50   19.71    --  -10.90 -82.00 150.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0219716000
_diffrn_orient_matrix_UB_12      -0.0033954000
_diffrn_orient_matrix_UB_13      0.0337524000
_diffrn_orient_matrix_UB_21      0.0447642000
_diffrn_orient_matrix_UB_22      0.0007575000
_diffrn_orient_matrix_UB_23      -0.0048419000
_diffrn_orient_matrix_UB_31      0.0005761000
_diffrn_orient_matrix_UB_32      0.0711360000
_diffrn_orient_matrix_UB_33      0.0016577000
_diffrn_oxdiff_digest_frames     
;
01f950bfb628e11667be5d1e0fa7e063dc00025dcd5
;
_diffrn_oxdiff_digest_hkl        
;
01d8c543dfaf21075f0a6382fb3b7d84f36bc3
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5594
_reflns_number_total             6488
_reflns_odcompleteness_completeness 99.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.36a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.36a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.36a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         6488
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0279
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0281P)²+2.3755P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0647
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C4(H4A,H4B), C29(H29A,H29B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C9(H9), C10(H10), C14(H14), C15(H15), C16(H16), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.46118(2) 0.67443(2) 0.48242(2) 0.02218(6) Uani 1 1 d . . . . .
Se2 Se 0.54942(2) 0.29921(2) 0.24366(2) 0.02468(7) Uani 1 1 d . . . . .
S1 S 0.81385(4) 0.64636(5) 0.43143(3) 0.02145(12) Uani 1 1 d . . . . .
S2 S 0.29072(4) 0.47696(6) 0.35191(3) 0.03104(14) Uani 1 1 d . . . . .
O1 O 0.85482(10) 0.66614(16) 0.38094(7) 0.0289(4) Uani 1 1 d . . . . .
O2 O 0.82288(11) 0.74743(16) 0.47981(8) 0.0298(4) Uani 1 1 d . . . . .
N1 N 0.70020(11) 0.62864(17) 0.39623(8) 0.0187(4) Uani 1 1 d . . . . .
C1 C 0.63803(14) 0.6185(2) 0.43689(9) 0.0210(4) Uani 1 1 d . . . . .
H1A H 0.6381 0.7027 0.4610 0.025 Uiso 1 1 calc R . . . .
H1B H 0.6565 0.5428 0.4676 0.025 Uiso 1 1 calc R . . . .
C2 C 0.54339(14) 0.5938(2) 0.38760(9) 0.0174(4) Uani 1 1 d . . . . .
C3 C 0.55860(14) 0.5372(2) 0.32570(9) 0.0175(4) Uani 1 1 d . . . . .
C4 C 0.66784(14) 0.5267(2) 0.34545(9) 0.0192(4) Uani 1 1 d . . . . .
H4A H 0.6895 0.4360 0.3620 0.023 Uiso 1 1 calc R . . . .
H4B H 0.6909 0.5468 0.3085 0.023 Uiso 1 1 calc R . . . .
C5 C 0.85464(14) 0.4927(2) 0.46963(9) 0.0201(4) Uani 1 1 d . . . . .
C6 C 0.89516(15) 0.3995(2) 0.43944(10) 0.0257(5) Uani 1 1 d . . . . .
H6 H 0.9025 0.4189 0.3987 0.031 Uiso 1 1 calc R . . . .
C7 C 0.92483(16) 0.2779(2) 0.46911(11) 0.0295(5) Uani 1 1 d . . . . .
H7 H 0.9537 0.2144 0.4487 0.035 Uiso 1 1 calc R . . . .
C8 C 0.91330(16) 0.2467(2) 0.52828(11) 0.0286(5) Uani 1 1 d . . . . .
C9 C 0.87126(16) 0.3417(2) 0.55746(10) 0.0290(5) Uani 1 1 d . . . . .
H9 H 0.8624 0.3218 0.5977 0.035 Uiso 1 1 calc R . . . .
C10 C 0.84233(15) 0.4641(2) 0.52869(10) 0.0238(5) Uani 1 1 d . . . . .
H10 H 0.8142 0.5285 0.5491 0.029 Uiso 1 1 calc R . . . .
C11 C 0.94654(19) 0.1146(3) 0.56066(14) 0.0453(7) Uani 1 1 d . . . . .
H11A H 1.0136 0.1206 0.5846 0.068 Uiso 1 1 calc GR . . . .
H11B H 0.9366 0.0437 0.5281 0.068 Uiso 1 1 calc GR . . . .
H11C H 0.9111 0.0933 0.5904 0.068 Uiso 1 1 calc GR . . . .
C12 C 0.46091(15) 0.6168(2) 0.39759(9) 0.0181(4) Uani 1 1 d . . . . .
C13 C 0.36714(14) 0.6063(2) 0.34998(10) 0.0199(4) Uani 1 1 d . . . . .
C14 C 0.32233(15) 0.6983(2) 0.30364(10) 0.0251(5) Uani 1 1 d . . . . .
H14 H 0.3509 0.7789 0.2956 0.030 Uiso 1 1 calc R . . . .
C15 C 0.22913(17) 0.6603(3) 0.26923(12) 0.0352(6) Uani 1 1 d . . . . .
H15 H 0.1893 0.7115 0.2349 0.042 Uiso 1 1 calc R . . . .
C16 C 0.20282(16) 0.5446(3) 0.29004(11) 0.0354(6) Uani 1 1 d . . . . .
H16 H 0.1425 0.5051 0.2725 0.043 Uiso 1 1 calc R . . . .
C17 C 0.40653(15) 0.8482(2) 0.45664(9) 0.0207(4) Uani 1 1 d . . . . .
C18 C 0.33241(15) 0.8907(2) 0.47723(10) 0.0266(5) Uani 1 1 d . . . . .
H18 H 0.3068 0.8330 0.5022 0.032 Uiso 1 1 calc R . . . .
C19 C 0.29609(16) 1.0188(3) 0.46084(12) 0.0334(6) Uani 1 1 d . . . . .
H19 H 0.2465 1.0498 0.4758 0.040 Uiso 1 1 calc R . . . .
C20 C 0.33105(17) 1.1011(2) 0.42330(12) 0.0338(6) Uani 1 1 d . . . . .
H20 H 0.3048 1.1878 0.4117 0.041 Uiso 1 1 calc R . . . .
C21 C 0.40444(16) 1.0577(2) 0.40228(11) 0.0308(5) Uani 1 1 d . . . . .
H21 H 0.4283 1.1145 0.3760 0.037 Uiso 1 1 calc R . . . .
C22 C 0.44324(16) 0.9317(2) 0.41953(10) 0.0258(5) Uani 1 1 d . . . . .
H22 H 0.4947 0.9026 0.4060 0.031 Uiso 1 1 calc R . . . .
C23 C 0.52212(14) 0.6348(2) 0.26912(9) 0.0184(4) Uani 1 1 d . . . . .
C24 C 0.56184(15) 0.7628(2) 0.27320(10) 0.0219(4) Uani 1 1 d . . . . .
H24 H 0.6090 0.7888 0.3115 0.026 Uiso 1 1 calc R . . . .
C25 C 0.53368(16) 0.8526(2) 0.22232(10) 0.0273(5) Uani 1 1 d . . . . .
H25 H 0.5614 0.9393 0.2261 0.033 Uiso 1 1 calc R . . . .
C26 C 0.46528(17) 0.8162(2) 0.16604(11) 0.0297(5) Uani 1 1 d . . . . .
H26 H 0.4466 0.8770 0.1309 0.036 Uiso 1 1 calc R . . . .
C27 C 0.42457(16) 0.6908(2) 0.16149(11) 0.0293(5) Uani 1 1 d . . . . .
H27 H 0.3771 0.6657 0.1231 0.035 Uiso 1 1 calc R . . . .
C28 C 0.45215(15) 0.6012(2) 0.21232(10) 0.0241(5) Uani 1 1 d . . . . .
H28 H 0.4230 0.5155 0.2085 0.029 Uiso 1 1 calc R . . . .
C29 C 0.51566(15) 0.3967(2) 0.31205(10) 0.0210(4) Uani 1 1 d . . . . .
H29A H 0.4464 0.4047 0.2996 0.025 Uiso 1 1 calc R . . . .
H29B H 0.5364 0.3431 0.3521 0.025 Uiso 1 1 calc R . . . .
C30 C 0.64800(15) 0.1871(2) 0.29603(10) 0.0212(4) Uani 1 1 d . . . . .
C31 C 0.73531(16) 0.1890(2) 0.28595(10) 0.0260(5) Uani 1 1 d . . . . .
H31 H 0.7471 0.2498 0.2558 0.031 Uiso 1 1 calc R . . . .
C32 C 0.80521(16) 0.1015(2) 0.32021(11) 0.0313(5) Uani 1 1 d . . . . .
H32 H 0.8649 0.1024 0.3133 0.038 Uiso 1 1 calc R . . . .
C33 C 0.78845(16) 0.0135(2) 0.36414(11) 0.0295(5) Uani 1 1 d . . . . .
H33 H 0.8362 -0.0469 0.3870 0.035 Uiso 1 1 calc R . . . .
C34 C 0.70242(17) 0.0131(2) 0.37495(11) 0.0307(5) Uani 1 1 d . . . . .
H34 H 0.6915 -0.0461 0.4060 0.037 Uiso 1 1 calc R . . . .
C35 C 0.63186(17) 0.0990(2) 0.34061(11) 0.0285(5) Uani 1 1 d . . . . .
H35 H 0.5723 0.0976 0.3477 0.034 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C12 1.9388(19) . ?
Se1 C17 1.922(2) . ?
Se2 C29 1.973(2) . ?
Se2 C30 1.921(2) . ?
S1 O1 1.4307(16) . ?
S1 O2 1.4351(16) . ?
S1 N1 1.6453(17) . ?
S1 C5 1.759(2) . ?
S2 C13 1.731(2) . ?
S2 C16 1.707(3) . ?
N1 C1 1.474(3) . ?
N1 C4 1.471(3) . ?
C1 C2 1.512(3) . ?
C2 C3 1.545(3) . ?
C2 C12 1.337(3) . ?
C3 C4 1.560(3) . ?
C3 C23 1.535(3) . ?
C3 C29 1.529(3) . ?
C5 C6 1.382(3) . ?
C5 C10 1.388(3) . ?
C6 C7 1.380(3) . ?
C7 C8 1.391(3) . ?
C8 C9 1.394(3) . ?
C8 C11 1.503(3) . ?
C9 C10 1.378(3) . ?
C12 C13 1.470(3) . ?
C13 C14 1.377(3) . ?
C14 C15 1.416(3) . ?
C15 C16 1.340(4) . ?
C17 C18 1.385(3) . ?
C17 C22 1.387(3) . ?
C18 C19 1.390(3) . ?
C19 C20 1.371(3) . ?
C20 C21 1.383(3) . ?
C21 C22 1.385(3) . ?
C23 C24 1.396(3) . ?
C23 C28 1.396(3) . ?
C24 C25 1.387(3) . ?
C25 C26 1.384(3) . ?
C26 C27 1.378(3) . ?
C27 C28 1.384(3) . ?
C30 C31 1.390(3) . ?
C30 C35 1.386(3) . ?
C31 C32 1.389(3) . ?
C32 C33 1.378(3) . ?
C33 C34 1.378(3) . ?
C34 C35 1.386(3) . ?

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
C17 Se1 C12 96.34(8) . . ?
C30 Se2 C29 99.38(9) . . ?
O1 S1 O2 120.39(10) . . ?
O1 S1 N1 106.29(9) . . ?
O1 S1 C5 108.49(10) . . ?
O2 S1 N1 105.58(9) . . ?
O2 S1 C5 108.64(9) . . ?
N1 S1 C5 106.62(9) . . ?
C16 S2 C13 92.33(12) . . ?
C1 N1 S1 118.58(13) . . ?
C4 N1 S1 118.63(13) . . ?
C4 N1 C1 106.56(16) . . ?
N1 C1 C2 102.01(15) . . ?
C1 C2 C3 108.94(16) . . ?
C12 C2 C1 124.38(18) . . ?
C12 C2 C3 126.68(18) . . ?
C2 C3 C4 101.91(15) . . ?
C23 C3 C2 111.23(16) . . ?
C23 C3 C4 110.32(16) . . ?
C29 C3 C2 109.75(16) . . ?
C29 C3 C4 109.54(16) . . ?
C29 C3 C23 113.47(17) . . ?
N1 C4 C3 103.66(15) . . ?
C6 C5 S1 119.75(16) . . ?
C6 C5 C10 120.6(2) . . ?
C10 C5 S1 119.58(16) . . ?
C7 C6 C5 119.3(2) . . ?
C6 C7 C8 121.2(2) . . ?
C7 C8 C9 118.4(2) . . ?
C7 C8 C11 121.0(2) . . ?
C9 C8 C11 120.6(2) . . ?
C10 C9 C8 120.9(2) . . ?
C9 C10 C5 119.5(2) . . ?
C2 C12 Se1 118.44(15) . . ?
C2 C12 C13 126.82(18) . . ?
C13 C12 Se1 114.72(14) . . ?
C12 C13 S2 121.94(15) . . ?
C14 C13 S2 109.71(16) . . ?
C14 C13 C12 127.97(19) . . ?
C13 C14 C15 112.9(2) . . ?
C16 C15 C14 113.2(2) . . ?
C15 C16 S2 111.86(18) . . ?
C18 C17 Se1 119.36(16) . . ?
C18 C17 C22 120.5(2) . . ?
C22 C17 Se1 120.08(16) . . ?
C17 C18 C19 119.0(2) . . ?
C20 C19 C18 120.7(2) . . ?
C19 C20 C21 120.0(2) . . ?
C20 C21 C22 120.1(2) . . ?
C21 C22 C17 119.6(2) . . ?
C24 C23 C3 119.18(18) . . ?
C28 C23 C3 123.20(19) . . ?
C28 C23 C24 117.60(19) . . ?
C25 C24 C23 121.2(2) . . ?
C26 C25 C24 120.1(2) . . ?
C27 C26 C25 119.4(2) . . ?
C26 C27 C28 120.6(2) . . ?
C27 C28 C23 121.0(2) . . ?
C3 C29 Se2 114.03(13) . . ?
C31 C30 Se2 118.96(16) . . ?
C35 C30 Se2 121.21(17) . . ?
C35 C30 C31 119.7(2) . . ?
C32 C31 C30 119.6(2) . . ?
C33 C32 C31 120.4(2) . . ?
C34 C33 C32 120.1(2) . . ?
C33 C34 C35 120.1(2) . . ?
C30 C35 C34 120.2(2) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.489
_oxdiff_exptl_absorpt_empirical_full_min 0.593
