# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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_L
_database_code_depnum_ccdc_archive 'CCDC 2281697'
loop_
_audit_author_name
_audit_author_address
'Eunji Lee'
;Gangneung Wonju National University
South Korea
;
_audit_update_record             
;
2023-07-15 deposited with the CCDC.	2023-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H32 N2 S5'
_chemical_formula_sum            'C29 H32 N2 S5'
_chemical_formula_weight         568.86

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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'
'-x, -y, -z'

_cell_length_a                   9.831(5)
_cell_length_b                   10.536(6)
_cell_length_c                   14.817(8)
_cell_angle_alpha                90.682(17)
_cell_angle_beta                 91.831(15)
_cell_angle_gamma                110.896(15)
_cell_volume                     1432.6(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    8874
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.27

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_F_000             600
_exptl_transmission_factor_min   0.5901
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.097
_exptl_absorpt_coefficient_mu    0.426
_shelx_estimated_absorpt_T_min   0.948
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6892
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_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            41584
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.070
_diffrn_reflns_theta_max         28.275
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7046
_reflns_number_gt                4114
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_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)+(0.1319P)²+0.0864P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.055(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7046
_refine_ls_number_parameters     354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0671
_refine_ls_wR_factor_ref         0.2291
_refine_ls_wR_factor_gt          0.1895
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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
N1 N 0.6440(3) 0.2649(3) 0.69181(18) 0.0694(8) Uani 1 1 d . . . . .
N2 N 0.8325(3) 0.7169(3) 0.37913(17) 0.0575(6) Uani 1 1 d . . . . .
S1 S 0.63679(9) -0.11739(8) 1.05197(5) 0.0614(3) Uani 1 1 d . . . . .
S3 S 0.14631(12) -0.32627(11) 0.80588(7) 0.0866(4) Uani 1 1 d . . . . .
S4 S 0.50487(13) -0.06172(11) 0.64320(9) 0.0982(4) Uani 1 1 d . . . . .
S5 S 1.06066(9) 0.82920(9) 0.48446(6) 0.0662(3) Uani 1 1 d . . . . .
C1 C 0.3636(4) -0.4367(3) 0.8384(2) 0.0715(10) Uani 1 1 d . . . . .
C2 C 0.4486(6) -0.4630(3) 0.7741(3) 0.0870(13) Uani 1 1 d . . . . .
H2A H 0.4053 -0.5051 0.7188 0.104 Uiso 1 1 calc R U . . .
C3 C 0.5955(6) -0.4284(4) 0.7897(3) 0.0909(13) Uani 1 1 d . . . . .
H3A H 0.6523 -0.4452 0.7445 0.109 Uiso 1 1 calc R U . . .
C4 C 0.6609(5) -0.3693(4) 0.8709(3) 0.0777(10) Uani 1 1 d . . . . .
H4A H 0.7618 -0.3466 0.8810 0.093 Uiso 1 1 calc R U . . .
C5 C 0.5791(4) -0.3434(3) 0.9375(2) 0.0597(8) Uani 1 1 d . . . . .
C6 C 0.4304(4) -0.3767(3) 0.9205(2) 0.0623(8) Uani 1 1 d . . . . .
H6A H 0.3737 -0.3583 0.9652 0.075 Uiso 1 1 calc R U . . .
C7 C 0.6468(4) -0.2827(3) 1.0273(2) 0.0708(9) Uani 1 1 d . . . . .
H7A H 0.7493 -0.2743 1.0293 0.085 Uiso 1 1 calc R U . . .
H7B H 0.5981 -0.3450 1.0746 0.085 Uiso 1 1 calc R U . . .
C8 C 0.7569(4) -0.0157(3) 0.9677(2) 0.0738(10) Uani 1 1 d . . . . .
H8A H 0.8545 -0.0196 0.9763 0.089 Uiso 1 1 calc R U . . .
H8B H 0.7192 -0.0511 0.9069 0.089 Uiso 1 1 calc R U . . .
C9 C 0.7635(5) 0.1251(4) 0.9783(3) 0.0811(11) Uani 1 1 d . . . . .
H9A H 0.7820 0.1488 1.0428 0.097 Uiso 0.512(13) 1 calc R U P A 1
H9B H 0.6655 0.1243 0.9631 0.097 Uiso 0.512(13) 1 calc R U P A 1
H9C H 0.7867 0.1554 1.0416 0.097 Uiso 0.488(13) 1 calc R U P A 2
H9D H 0.6687 0.1305 0.9612 0.097 Uiso 0.488(13) 1 calc R U P A 2
S2 S 0.8834(12) 0.2590(11) 0.9212(7) 0.0727(17) Uani 0.512(13) 1 d . . P A 1
C10 C 0.8158(10) 0.2131(7) 0.7961(5) 0.060(2) Uani 0.512(13) 1 d . . P A 1
H10A H 0.8953 0.2488 0.7544 0.073 Uiso 0.512(13) 1 calc R U P A 1
H10B H 0.7689 0.1147 0.7860 0.073 Uiso 0.512(13) 1 calc R U P A 1
C11 C 0.7077(9) 0.2844(8) 0.7872(6) 0.058(2) Uani 0.512(13) 1 d . . P A 1
H11A H 0.7564 0.3815 0.8016 0.070 Uiso 0.512(13) 1 calc R U P A 1
H11B H 0.6299 0.2469 0.8298 0.070 Uiso 0.512(13) 1 calc R U P A 1
S2' S 0.9069(12) 0.2379(11) 0.9048(8) 0.0673(15) Uani 0.488(13) 1 d . . P A 2
C30' C 0.7685(10) 0.3036(7) 0.8360(7) 0.063(3) Uani 0.488(13) 1 d . . P A 2
H30A H 0.6793 0.2889 0.8687 0.076 Uiso 0.488(13) 1 calc R U P A 2
H30B H 0.8131 0.4000 0.8220 0.076 Uiso 0.488(13) 1 calc R U P A 2
C31' C 0.7395(10) 0.2145(7) 0.7523(6) 0.061(2) Uani 0.488(13) 1 d . . P A 2
H31A H 0.6893 0.1189 0.7667 0.073 Uiso 0.488(13) 1 calc R U P A 2
H31B H 0.8307 0.2237 0.7233 0.073 Uiso 0.488(13) 1 calc R U P A 2
C12 C 0.4885(3) 0.1904(3) 0.6864(2) 0.0607(8) Uani 1 1 d . . . . .
H12A H 0.4394 0.2535 0.6701 0.073 Uiso 1 1 calc R U . . .
H12B H 0.4573 0.1568 0.7466 0.073 Uiso 1 1 calc R U . . .
C13 C 0.4376(4) 0.0711(3) 0.6198(2) 0.0707(9) Uani 1 1 d . . . . .
H13A H 0.4672 0.1047 0.5595 0.085 Uiso 1 1 calc R U . . .
H13B H 0.3309 0.0329 0.6184 0.085 Uiso 1 1 calc R U . . .
C14 C 0.4006(4) -0.1410(4) 0.7404(3) 0.0818(11) Uani 1 1 d . . . . .
H14A H 0.4551 -0.1868 0.7753 0.098 Uiso 1 1 calc R U . . .
H14B H 0.3886 -0.0704 0.7795 0.098 Uiso 1 1 calc R U . . .
C15 C 0.2535(4) -0.2421(4) 0.7127(2) 0.0759(10) Uani 1 1 d . . . . .
H15A H 0.2664 -0.3110 0.6724 0.091 Uiso 1 1 calc R U . . .
H15B H 0.1993 -0.1953 0.6784 0.091 Uiso 1 1 calc R U . . .
C16 C 0.2028(5) -0.4703(4) 0.8207(3) 0.0967(14) Uani 1 1 d . . . . .
H16A H 0.1508 -0.5228 0.8713 0.116 Uiso 1 1 calc R U . . .
H16B H 0.1726 -0.5288 0.7663 0.116 Uiso 1 1 calc R U . . .
C17 C 0.7075(3) 0.3661(3) 0.63125(19) 0.0549(7) Uani 1 1 d . . . . .
C18 C 0.8526(4) 0.4519(4) 0.6409(2) 0.0769(11) Uani 1 1 d . . . . .
H18A H 0.9112 0.4371 0.6879 0.092 Uiso 1 1 calc R U . . .
C19 C 0.9128(4) 0.5576(4) 0.5840(2) 0.0738(10) Uani 1 1 d . . . . .
H19A H 1.0106 0.6143 0.5943 0.089 Uiso 1 1 calc R U . . .
C20 C 0.8340(3) 0.5834(3) 0.51207(18) 0.0498(7) Uani 1 1 d . . . . .
C21 C 0.6907(3) 0.4946(3) 0.5000(2) 0.0547(7) Uani 1 1 d . . . . .
H21A H 0.6338 0.5071 0.4511 0.066 Uiso 1 1 calc R U . . .
C22 C 0.6292(3) 0.3898(3) 0.5568(2) 0.0554(7) Uani 1 1 d . . . . .
H22A H 0.5320 0.3321 0.5456 0.066 Uiso 1 1 calc R U . . .
C23 C 0.8949(3) 0.6993(3) 0.45365(19) 0.0511(7) Uani 1 1 d . . . . .
C24 C 1.0408(3) 0.9167(3) 0.3905(2) 0.0617(8) Uani 1 1 d . . . . .
C25 C 1.1301(4) 1.0449(4) 0.3610(3) 0.0810(11) Uani 1 1 d . . . . .
H25A H 1.2153 1.0973 0.3942 0.097 Uiso 1 1 calc R U . . .
C26 C 1.0891(5) 1.0907(4) 0.2828(3) 0.0949(14) Uani 1 1 d . . . . .
H26A H 1.1468 1.1766 0.2625 0.114 Uiso 1 1 calc R U . . .
C27 C 0.9656(5) 1.0149(5) 0.2326(3) 0.0932(13) Uani 1 1 d . . . . .
H27A H 0.9411 1.0494 0.1788 0.112 Uiso 1 1 calc R U . . .
C28 C 0.8779(4) 0.8891(5) 0.2607(3) 0.0821(11) Uani 1 1 d . . . . .
H28A H 0.7945 0.8372 0.2260 0.099 Uiso 1 1 calc R U . . .
C29 C 0.9143(3) 0.8397(3) 0.3410(2) 0.0589(8) 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
N1 C17 1.383(4) . ?
N1 C12 1.448(4) . ?
N1 C11 1.510(10) . ?
N1 C31' 1.510(10) . ?
N2 C23 1.293(4) . ?
N2 C29 1.395(4) . ?
S1 C7 1.813(3) . ?
S1 C8 1.823(3) . ?
S3 C15 1.805(4) . ?
S3 C16 1.806(5) . ?
S4 C13 1.781(4) . ?
S4 C14 1.826(4) . ?
S5 C24 1.723(4) . ?
S5 C23 1.756(3) . ?
C1 C2 1.376(6) . ?
C1 C6 1.395(5) . ?
C1 C16 1.505(6) . ?
C2 C3 1.369(6) . ?
C2 H2A 0.9400 . ?
C3 C4 1.377(6) . ?
C3 H3A 0.9400 . ?
C4 C5 1.376(5) . ?
C4 H4A 0.9400 . ?
C5 C6 1.390(5) . ?
C5 C7 1.497(5) . ?
C6 H6A 0.9400 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 C9 1.468(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 S2 1.732(11) . ?
C9 S2' 1.876(11) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 H9D 0.9800 . ?
S2 C10 1.945(13) . ?
C10 C11 1.507(13) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
S2' C30' 1.992(15) . ?
C30' C31' 1.503(14) . ?
C30' H30A 0.9800 . ?
C30' H30B 0.9800 . ?
C31' H31A 0.9800 . ?
C31' H31B 0.9800 . ?
C12 C13 1.515(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 C15 1.499(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 C18 1.392(4) . ?
C17 C22 1.400(4) . ?
C18 C19 1.373(4) . ?
C18 H18A 0.9400 . ?
C19 C20 1.383(4) . ?
C19 H19A 0.9400 . ?
C20 C21 1.390(4) . ?
C20 C23 1.461(4) . ?
C21 C22 1.368(4) . ?
C21 H21A 0.9400 . ?
C22 H22A 0.9400 . ?
C24 C29 1.396(5) . ?
C24 C25 1.407(5) . ?
C25 C26 1.364(6) . ?
C25 H25A 0.9400 . ?
C26 C27 1.379(6) . ?
C26 H26A 0.9400 . ?
C27 C28 1.375(5) . ?
C27 H27A 0.9400 . ?
C28 C29 1.392(5) . ?
C28 H28A 0.9400 . ?

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 N1 C12 120.4(2) . . ?
C17 N1 C11 117.7(4) . . ?
C12 N1 C11 113.2(3) . . ?
C17 N1 C31' 119.6(4) . . ?
C12 N1 C31' 119.1(4) . . ?
C23 N2 C29 110.6(3) . . ?
C7 S1 C8 100.48(17) . . ?
C15 S3 C16 102.0(2) . . ?
C13 S4 C14 102.15(19) . . ?
C24 S5 C23 89.24(15) . . ?
C2 C1 C6 118.4(4) . . ?
C2 C1 C16 121.1(4) . . ?
C6 C1 C16 120.5(4) . . ?
C3 C2 C1 120.7(4) . . ?
C3 C2 H2A 119.7 . . ?
C1 C2 H2A 119.7 . . ?
C2 C3 C4 120.7(4) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C5 C4 C3 120.2(4) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
C4 C5 C6 118.7(3) . . ?
C4 C5 C7 121.3(4) . . ?
C6 C5 C7 119.9(3) . . ?
C5 C6 C1 121.3(3) . . ?
C5 C6 H6A 119.4 . . ?
C1 C6 H6A 119.4 . . ?
C5 C7 S1 114.2(2) . . ?
C5 C7 H7A 108.7 . . ?
S1 C7 H7A 108.7 . . ?
C5 C7 H7B 108.7 . . ?
S1 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C9 C8 S1 108.3(3) . . ?
C9 C8 H8A 110.0 . . ?
S1 C8 H8A 110.0 . . ?
C9 C8 H8B 110.0 . . ?
S1 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
C8 C9 S2 123.1(4) . . ?
C8 C9 S2' 109.6(4) . . ?
C8 C9 H9A 106.5 . . ?
S2 C9 H9A 106.5 . . ?
C8 C9 H9B 106.5 . . ?
S2 C9 H9B 106.5 . . ?
H9A C9 H9B 106.5 . . ?
C8 C9 H9C 109.8 . . ?
S2' C9 H9C 109.7 . . ?
C8 C9 H9D 109.7 . . ?
S2' C9 H9D 109.8 . . ?
H9C C9 H9D 108.2 . . ?
C9 S2 C10 102.3(6) . . ?
C11 C10 S2 100.4(5) . . ?
C11 C10 H10A 111.7 . . ?
S2 C10 H10A 111.7 . . ?
C11 C10 H10B 111.7 . . ?
S2 C10 H10B 111.7 . . ?
H10A C10 H10B 109.5 . . ?
C10 C11 N1 109.2(7) . . ?
C10 C11 H11A 109.8 . . ?
N1 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
N1 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
C9 S2' C30' 94.0(5) . . ?
C31' C30' S2' 100.6(6) . . ?
C31' C30' H30A 111.6 . . ?
S2' C30' H30A 111.6 . . ?
C31' C30' H30B 111.6 . . ?
S2' C30' H30B 111.6 . . ?
H30A C30' H30B 109.4 . . ?
C30' C31' N1 104.6(7) . . ?
C30' C31' H31A 110.8 . . ?
N1 C31' H31A 110.8 . . ?
C30' C31' H31B 110.8 . . ?
N1 C31' H31B 110.8 . . ?
H31A C31' H31B 108.9 . . ?
N1 C12 C13 115.5(3) . . ?
N1 C12 H12A 108.4 . . ?
C13 C12 H12A 108.4 . . ?
N1 C12 H12B 108.4 . . ?
C13 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
C12 C13 S4 115.2(3) . . ?
C12 C13 H13A 108.5 . . ?
S4 C13 H13A 108.5 . . ?
C12 C13 H13B 108.5 . . ?
S4 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C15 C14 S4 112.1(3) . . ?
C15 C14 H14A 109.2 . . ?
S4 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
S4 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 S3 114.2(3) . . ?
C14 C15 H15A 108.7 . . ?
S3 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
S3 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C1 C16 S3 115.6(3) . . ?
C1 C16 H16A 108.4 . . ?
S3 C16 H16A 108.4 . . ?
C1 C16 H16B 108.4 . . ?
S3 C16 H16B 108.4 . . ?
H16A C16 H16B 107.5 . . ?
N1 C17 C18 122.3(3) . . ?
N1 C17 C22 122.1(3) . . ?
C18 C17 C22 115.6(3) . . ?
C19 C18 C17 122.1(3) . . ?
C19 C18 H18A 118.9 . . ?
C17 C18 H18A 118.9 . . ?
C18 C19 C20 122.1(3) . . ?
C18 C19 H19A 119.0 . . ?
C20 C19 H19A 119.0 . . ?
C19 C20 C21 116.0(3) . . ?
C19 C20 C23 122.5(3) . . ?
C21 C20 C23 121.5(2) . . ?
C22 C21 C20 122.4(3) . . ?
C22 C21 H21A 118.8 . . ?
C20 C21 H21A 118.8 . . ?
C21 C22 C17 121.7(3) . . ?
C21 C22 H22A 119.2 . . ?
C17 C22 H22A 119.2 . . ?
N2 C23 C20 124.3(3) . . ?
N2 C23 S5 115.4(2) . . ?
C20 C23 S5 120.3(2) . . ?
C29 C24 C25 120.7(3) . . ?
C29 C24 S5 109.5(2) . . ?
C25 C24 S5 129.8(3) . . ?
C26 C25 C24 117.8(4) . . ?
C26 C25 H25A 121.1 . . ?
C24 C25 H25A 121.1 . . ?
C25 C26 C27 122.1(4) . . ?
C25 C26 H26A 118.9 . . ?
C27 C26 H26A 118.9 . . ?
C28 C27 C26 120.6(4) . . ?
C28 C27 H27A 119.7 . . ?
C26 C27 H27A 119.7 . . ?
C27 C28 C29 119.2(4) . . ?
C27 C28 H28A 120.4 . . ?
C29 C28 H28A 120.4 . . ?
C28 C29 N2 125.3(3) . . ?
C28 C29 C24 119.6(3) . . ?
N2 C29 C24 115.1(3) . . ?

_refine_diff_density_max         0.710
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.194

####################################################################### 
# 
# 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_LHgI2complex
_database_code_depnum_ccdc_archive 'CCDC 2281698'
loop_
_audit_author_name
_audit_author_address
'Eunji Lee'
;Gangneung Wonju National University
South Korea
;
_audit_update_record             
;
2023-07-15 deposited with the CCDC.	2023-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H32 Hg2 I4 N2 S5'
_chemical_formula_sum            'C29 H32 Hg2 I4 N2 S5'
_chemical_formula_weight         1477.64

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   8.6176(2)
_cell_length_b                   19.1568(4)
_cell_length_c                   22.9808(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.7210(10)
_cell_angle_gamma                90
_cell_volume                     3780.93(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    9945
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      27.00

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.596
_exptl_crystal_F_000             2688
_exptl_transmission_factor_min   0.4501
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    11.677
_shelx_estimated_absorpt_T_min   0.241
_shelx_estimated_absorpt_T_max   0.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_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            62635
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.072
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7435
_reflns_number_gt                6252
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_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)+(0.0298P)²+12.4659P] 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         7435
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0716
_refine_ls_wR_factor_gt          0.0676
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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
Hg1 Hg 0.32958(3) 0.86048(2) 0.75016(2) 0.04672(8) Uani 1 1 d . . . . .
Hg2 Hg 0.47157(3) 0.53259(2) 0.91178(2) 0.04333(8) Uani 1 1 d . . . . .
I1 I 0.32866(5) 0.99065(2) 0.71204(2) 0.04979(12) Uani 1 1 d . . . . .
I2 I 0.15607(6) 0.76075(3) 0.78821(2) 0.05412(13) Uani 1 1 d . . . . .
I3 I 0.28356(5) 0.63680(2) 0.92631(2) 0.04225(11) Uani 1 1 d . . . . .
I4 I 0.54335(6) 0.39975(2) 0.89861(2) 0.04822(12) Uani 1 1 d . . . . .
N1 N 0.6306(6) 0.5865(3) 0.6852(2) 0.0344(11) Uani 1 1 d . . . . .
N2 N 0.1862(5) 0.3918(2) 0.5090(2) 0.0306(10) Uani 1 1 d . . . . .
S1 S 0.59566(18) 0.85914(8) 0.82977(7) 0.0352(3) Uani 1 1 d . . . . .
S2 S 0.5424(2) 0.79599(8) 0.68229(7) 0.0410(4) Uani 1 1 d . . . . .
S3 S 0.76958(18) 0.54888(8) 0.97738(6) 0.0353(3) Uani 1 1 d . . . . .
S4 S 0.66160(18) 0.59824(8) 0.83130(6) 0.0342(3) Uani 1 1 d . . . . .
S5 S 0.15468(18) 0.50648(8) 0.44914(6) 0.0346(3) Uani 1 1 d . . . . .
C1 C 0.8424(7) 0.6939(3) 0.9885(2) 0.0319(13) Uani 1 1 d . . . . .
C2 C 0.9756(7) 0.7347(3) 0.9920(2) 0.0340(13) Uani 1 1 d . . . . .
H2A H 1.0654 0.7193 1.0144 0.041 Uiso 1 1 calc R U . . .
C3 C 0.9774(7) 0.7966(3) 0.9636(3) 0.0347(13) Uani 1 1 d . . . . .
H3A H 1.0689 0.8235 0.9659 0.042 Uiso 1 1 calc R U . . .
C4 C 0.8462(7) 0.8206(3) 0.9311(3) 0.0340(13) Uani 1 1 d . . . . .
H4A H 0.8497 0.8634 0.9112 0.041 Uiso 1 1 calc R U . . .
C5 C 0.7105(6) 0.7825(3) 0.9275(2) 0.0279(12) Uani 1 1 d . . . . .
C6 C 0.7103(7) 0.7187(3) 0.9570(2) 0.0326(13) Uani 1 1 d . . . . .
H6A H 0.6183 0.6921 0.9554 0.039 Uiso 1 1 calc R U . . .
C7 C 0.5615(7) 0.8073(3) 0.8936(2) 0.0347(13) Uani 1 1 d . . . . .
H7A H 0.5016 0.8352 0.9197 0.042 Uiso 1 1 calc R U . . .
H7B H 0.4985 0.7666 0.8813 0.042 Uiso 1 1 calc R U . . .
C8 C 0.7161(7) 0.8002(4) 0.7915(3) 0.0420(15) Uani 1 1 d . . . . .
H8A H 0.8229 0.8019 0.8097 0.050 Uiso 1 1 calc R U . . .
H8B H 0.6777 0.7524 0.7954 0.050 Uiso 1 1 calc R U . . .
C9 C 0.7175(8) 0.8176(4) 0.7276(3) 0.0473(17) Uani 1 1 d . . . . .
H9A H 0.8052 0.7931 0.7122 0.057 Uiso 1 1 calc R U . . .
H9B H 0.7367 0.8678 0.7240 0.057 Uiso 1 1 calc R U . . .
C10 C 0.5220(7) 0.7042(3) 0.6959(3) 0.0376(14) Uani 1 1 d . . . . .
H10A H 0.5050 0.6974 0.7372 0.045 Uiso 1 1 calc R U . . .
H10B H 0.4296 0.6869 0.6726 0.045 Uiso 1 1 calc R U . . .
C11 C 0.6633(7) 0.6610(3) 0.6815(3) 0.0361(14) Uani 1 1 d . . . . .
H11A H 0.6902 0.6724 0.6419 0.043 Uiso 1 1 calc R U . . .
H11B H 0.7527 0.6728 0.7088 0.043 Uiso 1 1 calc R U . . .
C12 C 0.7354(7) 0.5441(3) 0.7237(2) 0.0342(13) Uani 1 1 d . . . . .
H12A H 0.8336 0.5695 0.7319 0.041 Uiso 1 1 calc R U . . .
H12B H 0.7587 0.5009 0.7034 0.041 Uiso 1 1 calc R U . . .
C13 C 0.6708(8) 0.5255(3) 0.7814(3) 0.0373(14) Uani 1 1 d . . . . .
H13A H 0.7360 0.4889 0.8005 0.045 Uiso 1 1 calc R U . . .
H13B H 0.5658 0.5064 0.7733 0.045 Uiso 1 1 calc R U . . .
C14 C 0.8562(7) 0.5981(3) 0.8674(3) 0.0368(14) Uani 1 1 d . . . . .
H14A H 0.9304 0.5903 0.8380 0.044 Uiso 1 1 calc R U . . .
H14B H 0.8774 0.6444 0.8843 0.044 Uiso 1 1 calc R U . . .
C15 C 0.8864(7) 0.5439(3) 0.9155(3) 0.0388(14) Uani 1 1 d . . . . .
H15A H 0.9961 0.5474 0.9303 0.047 Uiso 1 1 calc R U . . .
H15B H 0.8712 0.4976 0.8979 0.047 Uiso 1 1 calc R U . . .
C16 C 0.8466(8) 0.6236(3) 1.0194(3) 0.0425(16) Uani 1 1 d . . . . .
H16A H 0.7884 0.6280 1.0541 0.051 Uiso 1 1 calc R U . . .
H16B H 0.9551 0.6135 1.0329 0.051 Uiso 1 1 calc R U . . .
C17 C 0.5315(7) 0.5553(3) 0.6429(2) 0.0331(13) Uani 1 1 d . . . . .
C18 C 0.4726(7) 0.5908(3) 0.5927(2) 0.0356(14) Uani 1 1 d . . . . .
H18A H 0.5008 0.6376 0.5876 0.043 Uiso 1 1 calc R U . . .
C19 C 0.3748(7) 0.5589(3) 0.5507(2) 0.0352(14) Uani 1 1 d . . . . .
H19A H 0.3383 0.5844 0.5174 0.042 Uiso 1 1 calc R U . . .
C20 C 0.3286(7) 0.4906(3) 0.5560(2) 0.0303(12) Uani 1 1 d . . . . .
C21 C 0.3820(7) 0.4545(3) 0.6060(2) 0.0323(13) Uani 1 1 d . . . . .
H21A H 0.3505 0.4081 0.6110 0.039 Uiso 1 1 calc R U . . .
C22 C 0.4805(7) 0.4858(3) 0.6484(2) 0.0332(13) Uani 1 1 d . . . . .
H22A H 0.5148 0.4602 0.6819 0.040 Uiso 1 1 calc R U . . .
C23 C 0.2281(7) 0.4572(3) 0.5100(2) 0.0302(12) Uani 1 1 d . . . . .
C24 C 0.0622(6) 0.4324(3) 0.4202(2) 0.0296(12) Uani 1 1 d . . . . .
C25 C -0.0321(7) 0.4258(4) 0.3687(3) 0.0404(15) Uani 1 1 d . . . . .
H25A H -0.0554 0.4647 0.3446 0.049 Uiso 1 1 calc R U . . .
C26 C -0.0907(7) 0.3611(4) 0.3538(3) 0.0461(17) Uani 1 1 d . . . . .
H26A H -0.1535 0.3550 0.3187 0.055 Uiso 1 1 calc R U . . .
C27 C -0.0577(8) 0.3051(4) 0.3900(3) 0.0509(17) Uani 1 1 d . . . . .
H27A H -0.0970 0.2610 0.3786 0.061 Uiso 1 1 calc R U . . .
C28 C 0.0325(8) 0.3114(3) 0.4434(3) 0.0427(15) Uani 1 1 d . . . . .
H28A H 0.0510 0.2728 0.4682 0.051 Uiso 1 1 calc R U . . .
C29 C 0.0931(7) 0.3761(3) 0.4580(3) 0.0333(13) 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
Hg1 I2 2.6201(5) . ?
Hg1 I1 2.6428(5) . ?
Hg1 S2 2.7916(17) . ?
Hg1 S1 2.8133(16) . ?
Hg2 I3 2.6098(5) . ?
Hg2 I4 2.6421(5) . ?
Hg2 S4 2.8606(15) . ?
Hg2 S3 2.8857(15) . ?
N1 C17 1.375(7) . ?
N1 C11 1.459(8) . ?
N1 C12 1.460(7) . ?
N2 C23 1.304(7) . ?
N2 C29 1.398(7) . ?
S1 C8 1.811(6) . ?
S1 C7 1.816(6) . ?
S2 C10 1.797(6) . ?
S2 C9 1.810(7) . ?
S3 C15 1.810(6) . ?
S3 C16 1.821(6) . ?
S4 C14 1.809(6) . ?
S4 C13 1.810(6) . ?
S5 C24 1.733(6) . ?
S5 C23 1.761(6) . ?
C1 C6 1.382(8) . ?
C1 C2 1.386(8) . ?
C1 C16 1.521(8) . ?
C2 C3 1.355(8) . ?
C2 H2A 0.9400 . ?
C3 C4 1.381(8) . ?
C3 H3A 0.9400 . ?
C4 C5 1.375(8) . ?
C4 H4A 0.9400 . ?
C5 C6 1.398(8) . ?
C5 C7 1.521(8) . ?
C6 H6A 0.9400 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 C9 1.506(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 C11 1.532(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 C13 1.521(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 C15 1.523(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 C18 1.398(8) . ?
C17 C22 1.411(8) . ?
C18 C19 1.372(8) . ?
C18 H18A 0.9400 . ?
C19 C20 1.377(8) . ?
C19 H19A 0.9400 . ?
C20 C21 1.386(8) . ?
C20 C23 1.459(8) . ?
C21 C22 1.376(8) . ?
C21 H21A 0.9400 . ?
C22 H22A 0.9400 . ?
C24 C25 1.385(8) . ?
C24 C29 1.397(8) . ?
C25 C26 1.372(9) . ?
C25 H25A 0.9400 . ?
C26 C27 1.372(10) . ?
C26 H26A 0.9400 . ?
C27 C28 1.403(10) . ?
C27 H27A 0.9400 . ?
C28 C29 1.376(8) . ?
C28 H28A 0.9400 . ?

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
I2 Hg1 I1 144.328(19) . . ?
I2 Hg1 S2 106.44(4) . . ?
I1 Hg1 S2 102.50(4) . . ?
I2 Hg1 S1 103.49(3) . . ?
I1 Hg1 S1 101.79(3) . . ?
S2 Hg1 S1 79.72(5) . . ?
I3 Hg2 I4 154.833(18) . . ?
I3 Hg2 S4 98.10(3) . . ?
I4 Hg2 S4 101.39(3) . . ?
I3 Hg2 S3 112.68(3) . . ?
I4 Hg2 S3 87.55(3) . . ?
S4 Hg2 S3 76.00(4) . . ?
C17 N1 C11 119.7(5) . . ?
C17 N1 C12 120.3(5) . . ?
C11 N1 C12 117.8(5) . . ?
C23 N2 C29 111.1(5) . . ?
C8 S1 C7 100.9(3) . . ?
C8 S1 Hg1 99.1(2) . . ?
C7 S1 Hg1 110.7(2) . . ?
C10 S2 C9 102.3(3) . . ?
C10 S2 Hg1 104.9(2) . . ?
C9 S2 Hg1 97.6(2) . . ?
C15 S3 C16 104.8(3) . . ?
C15 S3 Hg2 96.5(2) . . ?
C16 S3 Hg2 129.2(2) . . ?
C14 S4 C13 101.7(3) . . ?
C14 S4 Hg2 105.11(19) . . ?
C13 S4 Hg2 97.4(2) . . ?
C24 S5 C23 89.4(3) . . ?
C6 C1 C2 118.7(5) . . ?
C6 C1 C16 122.3(5) . . ?
C2 C1 C16 119.0(5) . . ?
C3 C2 C1 120.5(6) . . ?
C3 C2 H2A 119.7 . . ?
C1 C2 H2A 119.7 . . ?
C2 C3 C4 120.7(5) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C5 C4 C3 120.7(6) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C4 C5 C6 118.0(5) . . ?
C4 C5 C7 122.9(5) . . ?
C6 C5 C7 119.1(5) . . ?
C1 C6 C5 121.3(5) . . ?
C1 C6 H6A 119.3 . . ?
C5 C6 H6A 119.3 . . ?
C5 C7 S1 113.5(4) . . ?
C5 C7 H7A 108.9 . . ?
S1 C7 H7A 108.9 . . ?
C5 C7 H7B 108.9 . . ?
S1 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C9 C8 S1 112.7(5) . . ?
C9 C8 H8A 109.0 . . ?
S1 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
S1 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C8 C9 S2 115.9(5) . . ?
C8 C9 H9A 108.3 . . ?
S2 C9 H9A 108.3 . . ?
C8 C9 H9B 108.3 . . ?
S2 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
C11 C10 S2 113.6(4) . . ?
C11 C10 H10A 108.9 . . ?
S2 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
S2 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
N1 C11 C10 110.8(5) . . ?
N1 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
N1 C12 C13 114.0(5) . . ?
N1 C12 H12A 108.7 . . ?
C13 C12 H12A 108.7 . . ?
N1 C12 H12B 108.7 . . ?
C13 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C12 C13 S4 114.2(4) . . ?
C12 C13 H13A 108.7 . . ?
S4 C13 H13A 108.7 . . ?
C12 C13 H13B 108.7 . . ?
S4 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C15 C14 S4 115.5(4) . . ?
C15 C14 H14A 108.4 . . ?
S4 C14 H14A 108.4 . . ?
C15 C14 H14B 108.4 . . ?
S4 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
C14 C15 S3 117.5(4) . . ?
C14 C15 H15A 107.9 . . ?
S3 C15 H15A 107.9 . . ?
C14 C15 H15B 107.9 . . ?
S3 C15 H15B 107.9 . . ?
H15A C15 H15B 107.2 . . ?
C1 C16 S3 117.1(4) . . ?
C1 C16 H16A 108.0 . . ?
S3 C16 H16A 108.0 . . ?
C1 C16 H16B 108.0 . . ?
S3 C16 H16B 108.0 . . ?
H16A C16 H16B 107.3 . . ?
N1 C17 C18 122.3(5) . . ?
N1 C17 C22 121.8(5) . . ?
C18 C17 C22 115.9(5) . . ?
C19 C18 C17 121.7(5) . . ?
C19 C18 H18A 119.1 . . ?
C17 C18 H18A 119.1 . . ?
C18 C19 C20 121.7(5) . . ?
C18 C19 H19A 119.2 . . ?
C20 C19 H19A 119.2 . . ?
C19 C20 C21 118.0(5) . . ?
C19 C20 C23 120.7(5) . . ?
C21 C20 C23 121.3(5) . . ?
C22 C21 C20 120.9(5) . . ?
C22 C21 H21A 119.6 . . ?
C20 C21 H21A 119.6 . . ?
C21 C22 C17 121.8(5) . . ?
C21 C22 H22A 119.1 . . ?
C17 C22 H22A 119.1 . . ?
N2 C23 C20 125.5(5) . . ?
N2 C23 S5 114.8(4) . . ?
C20 C23 S5 119.6(4) . . ?
C25 C24 C29 122.0(6) . . ?
C25 C24 S5 128.4(5) . . ?
C29 C24 S5 109.6(4) . . ?
C26 C25 C24 118.2(6) . . ?
C26 C25 H25A 120.9 . . ?
C24 C25 H25A 120.9 . . ?
C27 C26 C25 120.1(6) . . ?
C27 C26 H26A 119.9 . . ?
C25 C26 H26A 119.9 . . ?
C26 C27 C28 122.4(6) . . ?
C26 C27 H27A 118.8 . . ?
C28 C27 H27A 118.8 . . ?
C29 C28 C27 117.5(6) . . ?
C29 C28 H28A 121.2 . . ?
C27 C28 H28A 121.2 . . ?
C28 C29 C24 119.7(6) . . ?
C28 C29 N2 125.3(5) . . ?
C24 C29 N2 115.0(5) . . ?

_refine_diff_density_max         1.711
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.132

