# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_01_a
_database_code_depnum_ccdc_archive 'CCDC 2178823'
loop_
_audit_author_name
_audit_author_address
'Shakil Afraj'
;National Central University 
Taiwan
;
_audit_update_record             
;
2022-06-13 deposited with the CCDC.	2022-08-15 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         ?
_chemical_formula_sum            'C40 H52 N4 S4'
_chemical_formula_weight         717.09

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                   8.6726(2)
_cell_length_b                   10.4180(3)
_cell_length_c                   22.7839(7)
_cell_angle_alpha                92.2600(10)
_cell_angle_beta                 97.4540(10)
_cell_angle_gamma                105.2550(10)
_cell_volume                     1963.40(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8770
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      26.26

_exptl_crystal_description       lamellar
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.027
_exptl_absorpt_coefficient_mu    0.275
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'Numerical Mu Calculated'
_exptl_absorpt_correction_T_min  0.7144
_exptl_absorpt_correction_T_max  0.7402
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
'Bruker D8 QUEST CMOS PHOTON II four-circle KAPPA diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            88127
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_av_R_equivalents  0.1139
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.032
_diffrn_reflns_theta_max         28.322
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9780
_reflns_number_gt                5504
_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)+(0.0399P)²+1.3144P] 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         9780
_refine_ls_number_parameters     435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1312
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1422
_refine_ls_wR_factor_gt          0.1133
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.80452(8) 0.45831(7) -0.05006(3) 0.03914(17) Uani 1 1 d . . . . .
N1 N 1.0868(4) 0.9627(3) -0.04914(13) 0.0724(8) Uani 1 1 d . . . . .
C1 C 1.0393(4) 0.8499(3) -0.05705(13) 0.0485(7) Uani 1 1 d . . . . .
S2 S 0.51951(9) 0.17879(7) 0.03017(3) 0.04340(19) Uani 1 1 d . . . . .
N2 N 1.0719(3) 0.5999(3) -0.15569(12) 0.0666(8) Uani 1 1 d . . . . .
C2 C 1.0286(4) 0.6486(3) -0.11759(13) 0.0469(7) Uani 1 1 d . . . . .
S3 S 0.71084(13) 0.81509(8) 0.12754(4) 0.0684(3) Uani 1 1 d . . . . .
N3 N 0.1768(4) 0.1130(3) 0.20034(14) 0.0807(9) Uani 1 1 d . . . . .
C3 C 0.9779(3) 0.7081(3) -0.06869(12) 0.0400(6) Uani 1 1 d . . . . .
N4 N 0.2844(4) -0.1572(3) 0.06620(13) 0.0702(8) Uani 1 1 d . . . . .
C4 C 0.8776(3) 0.6317(3) -0.03365(11) 0.0385(6) Uani 1 1 d . . . . .
S4 S 0.51416(10) 0.60292(8) 0.19460(3) 0.0485(2) Uani 1 1 d . . . . .
C5 C 0.8236(3) 0.6777(3) 0.01773(11) 0.0395(6) Uani 1 1 d . . . . .
H5 H 0.8510 0.7666 0.0324 0.047 Uiso 1 1 calc R U . . .
C6 C 0.7268(3) 0.5754(2) 0.04296(11) 0.0357(6) Uani 1 1 d . . . . .
C7 C 0.7036(3) 0.4463(2) 0.01102(11) 0.0354(6) Uani 1 1 d . . . . .
C8 C 0.6056(3) 0.3501(2) 0.03850(11) 0.0366(6) Uani 1 1 d . . . . .
C9 C 0.5586(3) 0.4117(3) 0.08926(11) 0.0360(6) Uani 1 1 d . . . . .
C10 C 0.6367(3) 0.5548(2) 0.09335(11) 0.0360(6) Uani 1 1 d . . . . .
C11 C 0.6238(3) 0.6485(3) 0.13506(11) 0.0392(6) Uani 1 1 d . . . . .
C12 C 0.4556(3) 0.3227(3) 0.11760(12) 0.0401(6) Uani 1 1 d . . . . .
H12 H 0.4125 0.3461 0.1504 0.048 Uiso 1 1 calc R U . . .
C13 C 0.4200(3) 0.1892(3) 0.09184(11) 0.0397(6) Uani 1 1 d . . . . .
C14 C 0.3205(3) 0.0791(3) 0.11172(12) 0.0422(6) Uani 1 1 d . . . . .
C15 C 0.2399(4) 0.0956(3) 0.16096(14) 0.0509(7) Uani 1 1 d . . . . .
C16 C 0.2973(4) -0.0529(3) 0.08607(13) 0.0488(7) Uani 1 1 d . . . . .
C17 C 0.6702(5) 0.9070(3) 0.19076(16) 0.0808(12) Uani 1 1 d . . . . .
H01E H 0.5545 0.8876 0.1907 0.097 Uiso 1 1 calc R U . . .
H01F H 0.7174 0.8788 0.2273 0.097 Uiso 1 1 calc R U . . .
C18 C 0.7368(5) 1.0480(4) 0.18817(17) 0.0821(11) Uani 1 1 d . . . . .
H01V H 0.7002 1.0723 0.1492 0.099 Uiso 1 1 calc R U . . .
H01W H 0.8535 1.0669 0.1925 0.099 Uiso 1 1 calc R U . . .
C19 C 0.6934(5) 1.1351(3) 0.23443(15) 0.0739(10) Uani 1 1 d . . . . .
H01I H 0.7417 1.2273 0.2274 0.089 Uiso 1 1 calc R U . . .
H01J H 0.5772 1.1208 0.2274 0.089 Uiso 1 1 calc R U . . .
C20 C 0.7399(5) 1.1190(4) 0.29863(15) 0.0723(10) Uani 1 1 d . . . . .
H00M H 0.8522 1.1174 0.3053 0.087 Uiso 1 1 calc R U . . .
H00N H 0.6749 1.0340 0.3087 0.087 Uiso 1 1 calc R U . . .
C21 C 0.7178(5) 1.2296(3) 0.33922(15) 0.0712(10) Uani 1 1 d . . . . .
H00Q H 0.7846 1.3135 0.3289 0.085 Uiso 1 1 calc R U . . .
H00R H 0.6063 1.2324 0.3305 0.085 Uiso 1 1 calc R U . . .
C22 C 0.7556(5) 1.2227(4) 0.40467(15) 0.0748(10) Uani 1 1 d . . . . .
H00S H 0.8645 1.2138 0.4138 0.090 Uiso 1 1 calc R U . . .
H00T H 0.6824 1.1435 0.4164 0.090 Uiso 1 1 calc R U . . .
C23 C 0.7425(5) 1.3429(4) 0.44074(15) 0.0767(11) Uani 1 1 d . . . . .
H01A H 0.8163 1.4213 0.4287 0.092 Uiso 1 1 calc R U . . .
H01B H 0.6340 1.3521 0.4304 0.092 Uiso 1 1 calc R U . . .
C24 C 0.7760(5) 1.3439(4) 0.50688(15) 0.0762(11) Uani 1 1 d . . . . .
H01G H 0.8841 1.3341 0.5176 0.091 Uiso 1 1 calc R U . . .
H01H H 0.7010 1.2669 0.5194 0.091 Uiso 1 1 calc R U . . .
C25 C 0.7635(5) 1.4666(4) 0.54057(15) 0.0780(11) Uani 1 1 d . . . . .
H01O H 0.8392 1.5431 0.5280 0.094 Uiso 1 1 calc R U . . .
H01P H 0.6559 1.4766 0.5291 0.094 Uiso 1 1 calc R U . . .
C26 C 0.7945(5) 1.4712(4) 0.60678(15) 0.0789(11) Uani 1 1 d . . . . .
H01T H 0.7188 1.3949 0.6195 0.095 Uiso 1 1 calc R U . . .
H01U H 0.9022 1.4614 0.6184 0.095 Uiso 1 1 calc R U . . .
C27 C 0.7815(5) 1.5941(4) 0.63957(18) 0.0921(13) Uani 1 1 d . . . . .
H01X H 0.8575 1.6705 0.6270 0.111 Uiso 1 1 calc R U . . .
H01Y H 0.6739 1.6041 0.6281 0.111 Uiso 1 1 calc R U . . .
C28 C 0.8124(6) 1.5972(5) 0.70540(18) 0.1179(17) Uani 1 1 d . . . . .
H01Z H 0.7345 1.5247 0.7188 0.177 Uiso 1 1 calc R U . . .
H010 H 0.8034 1.6803 0.7223 0.177 Uiso 1 1 calc R U . . .
H011 H 0.9191 1.5885 0.7176 0.177 Uiso 1 1 calc R U . . .
C29 C 0.6426(4) 0.5196(3) 0.23897(13) 0.0593(8) Uani 1 1 d . . . . .
H00A H 0.5752 0.4411 0.2535 0.071 Uiso 1 1 calc R U . . .
H00B H 0.7109 0.4901 0.2139 0.071 Uiso 1 1 calc R U . . .
C30 C 0.7475(4) 0.6069(3) 0.29081(14) 0.0638(9) Uani 1 1 d . . . . .
H00E H 0.8134 0.6856 0.2759 0.077 Uiso 1 1 calc R U . . .
H00F H 0.8199 0.5591 0.3098 0.077 Uiso 1 1 calc R U . . .
C31 C 0.6599(4) 0.6517(4) 0.33736(14) 0.0672(10) Uani 1 1 d . . . . .
H00C H 0.5881 0.7002 0.3185 0.081 Uiso 1 1 calc R U . . .
H00D H 0.5932 0.5730 0.3521 0.081 Uiso 1 1 calc R U . . .
C32 C 0.7645(4) 0.7379(4) 0.38929(15) 0.0722(10) Uani 1 1 d . . . . .
H00K H 0.8292 0.8176 0.3747 0.087 Uiso 1 1 calc R U . . .
H00L H 0.8381 0.6902 0.4076 0.087 Uiso 1 1 calc R U . . .
C33 C 0.6775(4) 0.7796(4) 0.43622(14) 0.0752(11) Uani 1 1 d . . . . .
H00O H 0.6107 0.6999 0.4501 0.090 Uiso 1 1 calc R U . . .
H00P H 0.6058 0.8290 0.4181 0.090 Uiso 1 1 calc R U . . .
C34 C 0.7822(4) 0.8633(4) 0.48902(15) 0.0748(10) Uani 1 1 d . . . . .
H00U H 0.8539 0.8138 0.5070 0.090 Uiso 1 1 calc R U . . .
H00V H 0.8490 0.9429 0.4750 0.090 Uiso 1 1 calc R U . . .
C35 C 0.6970(4) 0.9056(4) 0.53603(15) 0.0772(11) Uani 1 1 d . . . . .
H01K H 0.6307 0.8260 0.5502 0.093 Uiso 1 1 calc R U . . .
H01L H 0.6249 0.9547 0.5180 0.093 Uiso 1 1 calc R U . . .
C36 C 0.8023(4) 0.9901(4) 0.58872(15) 0.0716(10) Uani 1 1 d . . . . .
H00I H 0.8726 0.9400 0.6073 0.086 Uiso 1 1 calc R U . . .
H00J H 0.8706 1.0685 0.5744 0.086 Uiso 1 1 calc R U . . .
C37 C 0.7180(4) 1.0356(4) 0.63531(15) 0.0772(11) Uani 1 1 d . . . . .
H01M H 0.6517 0.9574 0.6505 0.093 Uiso 1 1 calc R U . . .
H01N H 0.6460 1.0843 0.6167 0.093 Uiso 1 1 calc R U . . .
C38 C 0.8255(4) 1.1225(4) 0.68698(15) 0.0677(9) Uani 1 1 d . . . . .
H00G H 0.8951 1.0726 0.7063 0.081 Uiso 1 1 calc R U . . .
H00H H 0.8944 1.1991 0.6717 0.081 Uiso 1 1 calc R U . . .
C39 C 0.7419(5) 1.1718(4) 0.73273(15) 0.0763(11) Uani 1 1 d . . . . .
H01C H 0.6698 1.0955 0.7471 0.092 Uiso 1 1 calc R U . . .
H01D H 0.6760 1.2251 0.7139 0.092 Uiso 1 1 calc R U . . .
C40 C 0.8521(5) 1.2541(4) 0.78526(16) 0.0846(12) Uani 1 1 d . . . . .
H01Q H 0.9152 1.3354 0.7724 0.127 Uiso 1 1 calc R U . . .
H01R H 0.9228 1.2046 0.8029 0.127 Uiso 1 1 calc R U . . .
H01S H 0.7886 1.2746 0.8140 0.127 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C7 1.729(3) . ?
S1 C4 1.757(3) . ?
N1 C1 1.137(4) . ?
C1 C3 1.434(4) . ?
S2 C8 1.736(3) . ?
S2 C13 1.756(3) . ?
N2 C2 1.141(4) . ?
C2 C3 1.426(4) . ?
S3 C11 1.726(3) . ?
S3 C17 1.821(3) . ?
N3 C15 1.142(4) . ?
C3 C4 1.376(4) . ?
N4 C16 1.132(4) . ?
C4 C5 1.427(3) . ?
S4 C11 1.766(3) . ?
S4 C29 1.817(3) . ?
C5 C6 1.369(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.456(3) . ?
C6 C10 1.463(3) . ?
C7 C8 1.363(3) . ?
C8 C9 1.455(3) . ?
C9 C12 1.355(4) . ?
C9 C10 1.460(3) . ?
C10 C11 1.372(3) . ?
C12 C13 1.427(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.374(4) . ?
C14 C15 1.424(4) . ?
C14 C16 1.426(4) . ?
C17 C18 1.436(5) . ?
C17 H01E 0.9700 . ?
C17 H01F 0.9700 . ?
C18 C19 1.511(4) . ?
C18 H01V 0.9700 . ?
C18 H01W 0.9700 . ?
C19 C20 1.494(5) . ?
C19 H01I 0.9700 . ?
C19 H01J 0.9700 . ?
C20 C21 1.517(4) . ?
C20 H00M 0.9700 . ?
C20 H00N 0.9700 . ?
C21 C22 1.494(5) . ?
C21 H00Q 0.9700 . ?
C21 H00R 0.9700 . ?
C22 C23 1.508(5) . ?
C22 H00S 0.9700 . ?
C22 H00T 0.9700 . ?
C23 C24 1.496(5) . ?
C23 H01A 0.9700 . ?
C23 H01B 0.9700 . ?
C24 C25 1.500(5) . ?
C24 H01G 0.9700 . ?
C24 H01H 0.9700 . ?
C25 C26 1.494(5) . ?
C25 H01O 0.9700 . ?
C25 H01P 0.9700 . ?
C26 C27 1.494(5) . ?
C26 H01T 0.9700 . ?
C26 H01U 0.9700 . ?
C27 C28 1.487(5) . ?
C27 H01X 0.9700 . ?
C27 H01Y 0.9700 . ?
C28 H01Z 0.9600 . ?
C28 H010 0.9600 . ?
C28 H011 0.9600 . ?
C29 C30 1.500(4) . ?
C29 H00A 0.9700 . ?
C29 H00B 0.9700 . ?
C30 C31 1.509(4) . ?
C30 H00E 0.9700 . ?
C30 H00F 0.9700 . ?
C31 C32 1.496(4) . ?
C31 H00C 0.9700 . ?
C31 H00D 0.9700 . ?
C32 C33 1.499(5) . ?
C32 H00K 0.9700 . ?
C32 H00L 0.9700 . ?
C33 C34 1.500(4) . ?
C33 H00O 0.9700 . ?
C33 H00P 0.9700 . ?
C34 C35 1.492(5) . ?
C34 H00U 0.9700 . ?
C34 H00V 0.9700 . ?
C35 C36 1.503(4) . ?
C35 H01K 0.9700 . ?
C35 H01L 0.9700 . ?
C36 C37 1.494(4) . ?
C36 H00I 0.9700 . ?
C36 H00J 0.9700 . ?
C37 C38 1.504(4) . ?
C37 H01M 0.9700 . ?
C37 H01N 0.9700 . ?
C38 C39 1.492(4) . ?
C38 H00G 0.9700 . ?
C38 H00H 0.9700 . ?
C39 C40 1.507(5) . ?
C39 H01C 0.9700 . ?
C39 H01D 0.9700 . ?
C40 H01Q 0.9600 . ?
C40 H01R 0.9600 . ?
C40 H01S 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 S1 C4 89.85(12) . . ?
N1 C1 C3 178.5(3) . . ?
C8 S2 C13 90.28(12) . . ?
N2 C2 C3 178.2(3) . . ?
C11 S3 C17 106.24(15) . . ?
C4 C3 C2 121.2(2) . . ?
C4 C3 C1 121.8(2) . . ?
C2 C3 C1 117.0(2) . . ?
C3 C4 C5 126.8(2) . . ?
C3 C4 S1 120.1(2) . . ?
C5 C4 S1 113.13(19) . . ?
C11 S4 C29 101.52(14) . . ?
C6 C5 C4 112.0(2) . . ?
C6 C5 H5 124.0 . . ?
C4 C5 H5 124.0 . . ?
C5 C6 C7 112.6(2) . . ?
C5 C6 C10 139.2(2) . . ?
C7 C6 C10 108.2(2) . . ?
C8 C7 C6 109.1(2) . . ?
C8 C7 S1 138.4(2) . . ?
C6 C7 S1 112.44(18) . . ?
C7 C8 C9 109.3(2) . . ?
C7 C8 S2 139.0(2) . . ?
C9 C8 S2 111.75(19) . . ?
C12 C9 C8 112.8(2) . . ?
C12 C9 C10 138.9(2) . . ?
C8 C9 C10 108.3(2) . . ?
C11 C10 C9 126.7(2) . . ?
C11 C10 C6 128.2(2) . . ?
C9 C10 C6 105.1(2) . . ?
C10 C11 S3 119.1(2) . . ?
C10 C11 S4 121.5(2) . . ?
S3 C11 S4 119.40(15) . . ?
C9 C12 C13 113.0(2) . . ?
C9 C12 H12 123.5 . . ?
C13 C12 H12 123.5 . . ?
C14 C13 C12 125.5(2) . . ?
C14 C13 S2 122.3(2) . . ?
C12 C13 S2 112.21(19) . . ?
C13 C14 C15 119.2(2) . . ?
C13 C14 C16 122.7(2) . . ?
C15 C14 C16 118.1(2) . . ?
N3 C15 C14 177.9(3) . . ?
N4 C16 C14 177.6(4) . . ?
C18 C17 S3 110.5(3) . . ?
C18 C17 H01E 109.5 . . ?
S3 C17 H01E 109.5 . . ?
C18 C17 H01F 109.5 . . ?
S3 C17 H01F 109.5 . . ?
H01E C17 H01F 108.1 . . ?
C17 C18 C19 115.1(3) . . ?
C17 C18 H01V 108.5 . . ?
C19 C18 H01V 108.5 . . ?
C17 C18 H01W 108.5 . . ?
C19 C18 H01W 108.5 . . ?
H01V C18 H01W 107.5 . . ?
C20 C19 C18 119.0(3) . . ?
C20 C19 H01I 107.6 . . ?
C18 C19 H01I 107.6 . . ?
C20 C19 H01J 107.6 . . ?
C18 C19 H01J 107.6 . . ?
H01I C19 H01J 107.0 . . ?
C19 C20 C21 112.8(3) . . ?
C19 C20 H00M 109.0 . . ?
C21 C20 H00M 109.0 . . ?
C19 C20 H00N 109.0 . . ?
C21 C20 H00N 109.0 . . ?
H00M C20 H00N 107.8 . . ?
C22 C21 C20 118.0(3) . . ?
C22 C21 H00Q 107.8 . . ?
C20 C21 H00Q 107.8 . . ?
C22 C21 H00R 107.8 . . ?
C20 C21 H00R 107.8 . . ?
H00Q C21 H00R 107.1 . . ?
C21 C22 C23 113.6(3) . . ?
C21 C22 H00S 108.8 . . ?
C23 C22 H00S 108.8 . . ?
C21 C22 H00T 108.8 . . ?
C23 C22 H00T 108.8 . . ?
H00S C22 H00T 107.7 . . ?
C24 C23 C22 117.4(3) . . ?
C24 C23 H01A 108.0 . . ?
C22 C23 H01A 108.0 . . ?
C24 C23 H01B 108.0 . . ?
C22 C23 H01B 108.0 . . ?
H01A C23 H01B 107.2 . . ?
C23 C24 C25 115.2(3) . . ?
C23 C24 H01G 108.5 . . ?
C25 C24 H01G 108.5 . . ?
C23 C24 H01H 108.5 . . ?
C25 C24 H01H 108.5 . . ?
H01G C24 H01H 107.5 . . ?
C26 C25 C24 117.0(3) . . ?
C26 C25 H01O 108.0 . . ?
C24 C25 H01O 108.0 . . ?
C26 C25 H01P 108.0 . . ?
C24 C25 H01P 108.0 . . ?
H01O C25 H01P 107.3 . . ?
C27 C26 C25 116.3(4) . . ?
C27 C26 H01T 108.2 . . ?
C25 C26 H01T 108.2 . . ?
C27 C26 H01U 108.2 . . ?
C25 C26 H01U 108.2 . . ?
H01T C26 H01U 107.4 . . ?
C28 C27 C26 115.7(4) . . ?
C28 C27 H01X 108.4 . . ?
C26 C27 H01X 108.4 . . ?
C28 C27 H01Y 108.4 . . ?
C26 C27 H01Y 108.4 . . ?
H01X C27 H01Y 107.4 . . ?
C27 C28 H01Z 109.5 . . ?
C27 C28 H010 109.5 . . ?
H01Z C28 H010 109.5 . . ?
C27 C28 H011 109.5 . . ?
H01Z C28 H011 109.5 . . ?
H010 C28 H011 109.5 . . ?
C30 C29 S4 113.2(2) . . ?
C30 C29 H00A 108.9 . . ?
S4 C29 H00A 108.9 . . ?
C30 C29 H00B 108.9 . . ?
S4 C29 H00B 108.9 . . ?
H00A C29 H00B 107.8 . . ?
C29 C30 C31 115.9(3) . . ?
C29 C30 H00E 108.3 . . ?
C31 C30 H00E 108.3 . . ?
C29 C30 H00F 108.3 . . ?
C31 C30 H00F 108.3 . . ?
H00E C30 H00F 107.4 . . ?
C32 C31 C30 115.9(3) . . ?
C32 C31 H00C 108.3 . . ?
C30 C31 H00C 108.3 . . ?
C32 C31 H00D 108.3 . . ?
C30 C31 H00D 108.3 . . ?
H00C C31 H00D 107.4 . . ?
C31 C32 C33 115.8(3) . . ?
C31 C32 H00K 108.3 . . ?
C33 C32 H00K 108.3 . . ?
C31 C32 H00L 108.3 . . ?
C33 C32 H00L 108.3 . . ?
H00K C32 H00L 107.4 . . ?
C32 C33 C34 116.0(3) . . ?
C32 C33 H00O 108.3 . . ?
C34 C33 H00O 108.3 . . ?
C32 C33 H00P 108.3 . . ?
C34 C33 H00P 108.3 . . ?
H00O C33 H00P 107.4 . . ?
C35 C34 C33 116.5(3) . . ?
C35 C34 H00U 108.2 . . ?
C33 C34 H00U 108.2 . . ?
C35 C34 H00V 108.2 . . ?
C33 C34 H00V 108.2 . . ?
H00U C34 H00V 107.3 . . ?
C34 C35 C36 116.3(3) . . ?
C34 C35 H01K 108.2 . . ?
C36 C35 H01K 108.2 . . ?
C34 C35 H01L 108.2 . . ?
C36 C35 H01L 108.2 . . ?
H01K C35 H01L 107.4 . . ?
C37 C36 C35 116.7(3) . . ?
C37 C36 H00I 108.1 . . ?
C35 C36 H00I 108.1 . . ?
C37 C36 H00J 108.1 . . ?
C35 C36 H00J 108.1 . . ?
H00I C36 H00J 107.3 . . ?
C36 C37 C38 115.8(3) . . ?
C36 C37 H01M 108.3 . . ?
C38 C37 H01M 108.3 . . ?
C36 C37 H01N 108.3 . . ?
C38 C37 H01N 108.3 . . ?
H01M C37 H01N 107.4 . . ?
C39 C38 C37 116.0(3) . . ?
C39 C38 H00G 108.3 . . ?
C37 C38 H00G 108.3 . . ?
C39 C38 H00H 108.3 . . ?
C37 C38 H00H 108.3 . . ?
H00G C38 H00H 107.4 . . ?
C38 C39 C40 115.1(3) . . ?
C38 C39 H01C 108.5 . . ?
C40 C39 H01C 108.5 . . ?
C38 C39 H01D 108.5 . . ?
C40 C39 H01D 108.5 . . ?
H01C C39 H01D 107.5 . . ?
C39 C40 H01Q 109.5 . . ?
C39 C40 H01R 109.5 . . ?
H01Q C40 H01R 109.5 . . ?
C39 C40 H01S 109.5 . . ?
H01Q C40 H01S 109.5 . . ?
H01R C40 H01S 109.5 . . ?

_refine_diff_density_max         0.433
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.052



####################################################################### 
# 
# 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_01_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2178825'
loop_
_audit_author_name
_audit_author_address
'Shakil Afraj'
;National Central University 
Taiwan
;
_audit_update_record             
;
2022-06-13 deposited with the CCDC.	2022-08-15 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         ?
_chemical_formula_sum            'C36 H44 N4 S4'
_chemical_formula_weight         660.99

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                   8.673(6)
_cell_length_b                   10.408(6)
_cell_length_c                   20.566(14)
_cell_angle_alpha                96.17(3)
_cell_angle_beta                 96.52(3)
_cell_angle_gamma                105.62(3)
_cell_volume                     1758(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2356
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      26.95

_exptl_crystal_description       lamellar
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_F_000             704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.149
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.017
_exptl_absorpt_coefficient_mu    0.301
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'Numerical Mu Calculated'
_exptl_absorpt_correction_T_min  0.6578
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
'Bruker D8 QUEST CMOS PHOTON II four-circle KAPPA diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            82067
_diffrn_reflns_av_unetI/netI     0.2789
_diffrn_reflns_av_R_equivalents  0.3728
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.014
_diffrn_reflns_theta_max         30.365
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9532
_reflns_number_gt                3410
_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)+(0.0789P)²] 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         9532
_refine_ls_number_parameters     399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2756
_refine_ls_R_factor_gt           0.0862
_refine_ls_wR_factor_ref         0.2262
_refine_ls_wR_factor_gt          0.1620
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_restrained_S_all      0.963
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.51953(16) 0.18362(11) 0.03357(6) 0.0488(4) Uani 1 1 d . . . . .
S2 S 0.80384(15) 0.45073(11) -0.05540(6) 0.0445(3) Uani 1 1 d . . . . .
S3 S 0.51696(17) 0.63287(12) 0.21623(6) 0.0536(4) Uani 1 1 d . . . . .
S4 S 0.7110(2) 0.83415(12) 0.14130(7) 0.0733(5) Uani 1 1 d . . . . .
N1 N 0.2857(6) -0.1470(4) 0.0737(2) 0.0734(14) Uani 1 1 d . . . . .
N2 N 0.1803(7) 0.1433(5) 0.2225(2) 0.0853(16) Uani 1 1 d . . . . .
N3 N 1.0859(6) 0.9553(4) -0.0542(2) 0.0759(15) Uani 1 1 d . . . . .
N4 N 1.0709(6) 0.5766(5) -0.1725(2) 0.0722(14) Uani 1 1 d . . . . .
C1 C 0.2989(6) -0.0394(5) 0.0956(2) 0.0535(13) Uani 1 1 d . . . . .
C2 C 0.2429(6) 0.1194(5) 0.1787(3) 0.0553(14) Uani 1 1 d . . . . .
C3 C 0.3223(6) 0.0967(4) 0.1247(2) 0.0456(12) Uani 1 1 d . . . . .
C4 C 0.4209(6) 0.2038(4) 0.1020(2) 0.0458(12) Uani 1 1 d . . . . .
C5 C 0.4560(5) 0.3402(4) 0.1303(2) 0.0442(12) Uani 1 1 d . . . . .
H5 H 0.4124 0.3684 0.1666 0.053 Uiso 1 1 calc R U . . .
C6 C 0.5594(5) 0.4256(4) 0.0992(2) 0.0386(11) Uani 1 1 d . . . . .
C7 C 0.6379(5) 0.5690(4) 0.1035(2) 0.0410(11) Uani 1 1 d . . . . .
C8 C 0.7272(5) 0.5821(4) 0.0474(2) 0.0413(11) Uani 1 1 d . . . . .
C9 C 0.7041(5) 0.4485(4) 0.0124(2) 0.0392(11) Uani 1 1 d . . . . .
C10 C 0.6062(5) 0.3560(4) 0.0431(2) 0.0404(11) Uani 1 1 d . . . . .
C11 C 0.8238(6) 0.6808(4) 0.0199(2) 0.0458(12) Uani 1 1 d . . . . .
H11 H 0.8522 0.7721 0.0364 0.055 Uiso 1 1 calc R U . . .
C12 C 0.8758(5) 0.6265(4) -0.0373(2) 0.0422(11) Uani 1 1 d . . . . .
C13 C 0.9775(6) 0.6978(4) -0.0764(2) 0.0441(12) Uani 1 1 d . . . . .
C14 C 1.0381(6) 0.8413(5) -0.0637(2) 0.0537(13) Uani 1 1 d . . . . .
C15 C 1.0275(6) 0.6313(5) -0.1310(2) 0.0492(12) Uani 1 1 d . . . . .
C16 C 0.6254(5) 0.6687(4) 0.1497(2) 0.0427(11) Uani 1 1 d . . . . .
C17 C 0.6456(7) 0.5554(5) 0.2652(2) 0.0652(15) Uani 1 1 d . . . . .
H17A H 0.5778 0.4790 0.2815 0.078 Uiso 1 1 calc R U . . .
H17B H 0.7128 0.5218 0.2370 0.078 Uiso 1 1 calc R U . . .
C18 C 0.7512(7) 0.6503(5) 0.3222(3) 0.0687(16) Uani 1 1 d . . . . .
H18A H 0.8158 0.7277 0.3055 0.082 Uiso 1 1 calc R U . . .
H18B H 0.8251 0.6060 0.3427 0.082 Uiso 1 1 calc R U . . .
C19 C 0.6646(7) 0.7002(6) 0.3746(2) 0.0748(17) Uani 1 1 d . . . . .
H19A H 0.5919 0.7458 0.3542 0.090 Uiso 1 1 calc R U . . .
H19B H 0.5987 0.6229 0.3909 0.090 Uiso 1 1 calc R U . . .
C20 C 0.7715(7) 0.7940(6) 0.4322(3) 0.0776(17) Uani 1 1 d . . . . .
H20A H 0.8363 0.8716 0.4158 0.093 Uiso 1 1 calc R U . . .
H20B H 0.8452 0.7487 0.4520 0.093 Uiso 1 1 calc R U . . .
C21 C 0.6887(7) 0.8438(6) 0.4855(3) 0.0812(19) Uani 1 1 d . . . . .
H21A H 0.6162 0.8903 0.4659 0.097 Uiso 1 1 calc R U . . .
H21B H 0.6226 0.7662 0.5015 0.097 Uiso 1 1 calc R U . . .
C22 C 0.7951(8) 0.9358(6) 0.5435(3) 0.0805(18) Uani 1 1 d . . . . .
H22A H 0.8664 0.8889 0.5636 0.097 Uiso 1 1 calc R U . . .
H22B H 0.8624 1.0129 0.5275 0.097 Uiso 1 1 calc R U . . .
C23 C 0.7119(7) 0.9866(6) 0.5957(3) 0.0839(19) Uani 1 1 d . . . . .
H23A H 0.6453 0.9098 0.6122 0.101 Uiso 1 1 calc R U . . .
H23B H 0.6400 1.0332 0.5757 0.101 Uiso 1 1 calc R U . . .
C24 C 0.8204(7) 1.0794(5) 0.6530(3) 0.0722(16) Uani 1 1 d . . . . .
H24A H 0.8892 1.1546 0.6363 0.087 Uiso 1 1 calc R U . . .
H24B H 0.8902 1.0317 0.6737 0.087 Uiso 1 1 calc R U . . .
C25 C 0.7393(8) 1.1347(6) 0.7052(3) 0.0813(18) Uani 1 1 d . . . . .
H25A H 0.6666 1.0598 0.7207 0.098 Uiso 1 1 calc R U . . .
H25B H 0.6739 1.1866 0.6853 0.098 Uiso 1 1 calc R U . . .
C26 C 0.8527(8) 1.2233(6) 0.7645(3) 0.091(2) Uani 1 1 d . . . . .
H26A H 0.9122 1.3057 0.7512 0.136 Uiso 1 1 calc R U . . .
H26B H 0.9267 1.1770 0.7817 0.136 Uiso 1 1 calc R U . . .
H26C H 0.7908 1.2433 0.7981 0.136 Uiso 1 1 calc R U . . .
C27 C 0.6736(9) 0.9353(5) 0.2116(3) 0.089(2) Uani 1 1 d . . . . .
H27A H 0.5580 0.9142 0.2124 0.106 Uiso 1 1 calc R U . . .
H27B H 0.7234 0.9135 0.2520 0.106 Uiso 1 1 calc R U . . .
C28 C 0.7377(9) 1.0766(5) 0.2087(3) 0.0855(19) Uani 1 1 d . . . . .
H28A H 0.6988 1.0943 0.1654 0.103 Uiso 1 1 calc R U . . .
H28B H 0.8546 1.0979 0.2129 0.103 Uiso 1 1 calc R U . . .
C29 C 0.6963(8) 1.1700(5) 0.2599(3) 0.0832(19) Uani 1 1 d . . . . .
H29A H 0.7440 1.2614 0.2518 0.100 Uiso 1 1 calc R U . . .
H29B H 0.5798 1.1538 0.2526 0.100 Uiso 1 1 calc R U . . .
C30 C 0.7453(8) 1.1649(5) 0.3312(3) 0.0784(18) Uani 1 1 d . . . . .
H30A H 0.8583 1.1665 0.3383 0.094 Uiso 1 1 calc R U . . .
H30B H 0.6821 1.0804 0.3425 0.094 Uiso 1 1 calc R U . . .
C31 C 0.7222(8) 1.2802(5) 0.3765(3) 0.0766(18) Uani 1 1 d . . . . .
H31A H 0.7870 1.3637 0.3649 0.092 Uiso 1 1 calc R U . . .
H31B H 0.6097 1.2795 0.3674 0.092 Uiso 1 1 calc R U . . .
C32 C 0.7630(8) 1.2830(6) 0.4487(3) 0.0811(18) Uani 1 1 d . . . . .
H32A H 0.8727 1.2767 0.4580 0.097 Uiso 1 1 calc R U . . .
H32B H 0.6912 1.2043 0.4617 0.097 Uiso 1 1 calc R U . . .
C33 C 0.7503(8) 1.4067(6) 0.4899(3) 0.0821(19) Uani 1 1 d . . . . .
H33A H 0.8236 1.4845 0.4768 0.099 Uiso 1 1 calc R U . . .
H33B H 0.6414 1.4136 0.4789 0.099 Uiso 1 1 calc R U . . .
C34 C 0.7854(8) 1.4155(6) 0.5623(3) 0.091(2) Uani 1 1 d . . . . .
H34A H 0.8937 1.4072 0.5735 0.109 Uiso 1 1 calc R U . . .
H34B H 0.7106 1.3391 0.5758 0.109 Uiso 1 1 calc R U . . .
C35 C 0.7747(9) 1.5418(7) 0.6018(3) 0.098(2) Uani 1 1 d . . . . .
H35A H 0.8488 1.6183 0.5881 0.118 Uiso 1 1 calc R U . . .
H35B H 0.6662 1.5496 0.5910 0.118 Uiso 1 1 calc R U . . .
C36 C 0.8116(10) 1.5507(7) 0.6746(3) 0.128(3) Uani 1 1 d . . . . .
H36A H 0.7275 1.4859 0.6901 0.192 Uiso 1 1 calc R U . . .
H36B H 0.8179 1.6397 0.6951 0.192 Uiso 1 1 calc R U . . .
H36C H 0.9132 1.5322 0.6859 0.192 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C10 1.728(4) . ?
S1 C4 1.751(5) . ?
S2 C9 1.722(4) . ?
S2 C12 1.750(4) . ?
S3 C16 1.763(4) . ?
S3 C17 1.820(5) . ?
S4 C16 1.718(4) . ?
S4 C27 1.807(5) . ?
N1 C1 1.131(5) . ?
N2 C2 1.143(6) . ?
N3 C14 1.133(5) . ?
N4 C15 1.131(6) . ?
C1 C3 1.429(6) . ?
C2 C3 1.402(7) . ?
C3 C4 1.371(6) . ?
C4 C5 1.413(6) . ?
C5 C6 1.350(6) . ?
C5 H5 0.9300 . ?
C6 C10 1.452(6) . ?
C6 C7 1.453(6) . ?
C7 C16 1.365(6) . ?
C7 C8 1.459(6) . ?
C8 C11 1.360(6) . ?
C8 C9 1.447(6) . ?
C9 C10 1.363(6) . ?
C11 C12 1.421(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.383(6) . ?
C13 C15 1.426(7) . ?
C13 C14 1.427(6) . ?
C17 C18 1.486(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.507(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.494(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.497(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.489(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.488(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.491(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.495(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.517(8) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.436(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.495(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.489(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.511(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.481(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.500(7) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.474(8) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.500(8) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.483(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 S1 C4 89.9(2) . . ?
C9 S2 C12 89.4(2) . . ?
C16 S3 C17 101.3(2) . . ?
C16 S4 C27 106.6(2) . . ?
N1 C1 C3 177.5(6) . . ?
N2 C2 C3 177.3(5) . . ?
C4 C3 C2 119.8(4) . . ?
C4 C3 C1 122.0(4) . . ?
C2 C3 C1 118.2(4) . . ?
C3 C4 C5 125.1(4) . . ?
C3 C4 S1 122.4(3) . . ?
C5 C4 S1 112.4(3) . . ?
C6 C5 C4 113.3(4) . . ?
C6 C5 H5 123.4 . . ?
C4 C5 H5 123.4 . . ?
C5 C6 C10 112.3(4) . . ?
C5 C6 C7 139.5(4) . . ?
C10 C6 C7 108.2(4) . . ?
C16 C7 C6 126.4(4) . . ?
C16 C7 C8 128.3(4) . . ?
C6 C7 C8 105.3(3) . . ?
C11 C8 C9 113.0(4) . . ?
C11 C8 C7 138.8(4) . . ?
C9 C8 C7 108.2(4) . . ?
C10 C9 C8 109.2(4) . . ?
C10 C9 S2 138.2(3) . . ?
C8 C9 S2 112.6(3) . . ?
C9 C10 C6 109.1(4) . . ?
C9 C10 S1 138.8(3) . . ?
C6 C10 S1 112.1(3) . . ?
C8 C11 C12 111.3(4) . . ?
C8 C11 H11 124.3 . . ?
C12 C11 H11 124.3 . . ?
C13 C12 C11 126.6(4) . . ?
C13 C12 S2 119.7(3) . . ?
C11 C12 S2 113.7(3) . . ?
C12 C13 C15 121.5(4) . . ?
C12 C13 C14 121.5(4) . . ?
C15 C13 C14 116.9(4) . . ?
N3 C14 C13 179.4(6) . . ?
N4 C15 C13 177.3(6) . . ?
C7 C16 S4 119.2(3) . . ?
C7 C16 S3 121.9(3) . . ?
S4 C16 S3 118.8(2) . . ?
C18 C17 S3 112.8(4) . . ?
C18 C17 H17A 109.0 . . ?
S3 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
S3 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 C19 115.6(5) . . ?
C17 C18 H18A 108.4 . . ?
C19 C18 H18A 108.4 . . ?
C17 C18 H18B 108.4 . . ?
C19 C18 H18B 108.4 . . ?
H18A C18 H18B 107.4 . . ?
C20 C19 C18 115.4(5) . . ?
C20 C19 H19A 108.4 . . ?
C18 C19 H19A 108.4 . . ?
C20 C19 H19B 108.4 . . ?
C18 C19 H19B 108.4 . . ?
H19A C19 H19B 107.5 . . ?
C19 C20 C21 116.5(5) . . ?
C19 C20 H20A 108.2 . . ?
C21 C20 H20A 108.2 . . ?
C19 C20 H20B 108.2 . . ?
C21 C20 H20B 108.2 . . ?
H20A C20 H20B 107.3 . . ?
C22 C21 C20 116.7(5) . . ?
C22 C21 H21A 108.1 . . ?
C20 C21 H21A 108.1 . . ?
C22 C21 H21B 108.1 . . ?
C20 C21 H21B 108.1 . . ?
H21A C21 H21B 107.3 . . ?
C23 C22 C21 116.3(5) . . ?
C23 C22 H22A 108.2 . . ?
C21 C22 H22A 108.2 . . ?
C23 C22 H22B 108.2 . . ?
C21 C22 H22B 108.2 . . ?
H22A C22 H22B 107.4 . . ?
C22 C23 C24 115.5(5) . . ?
C22 C23 H23A 108.4 . . ?
C24 C23 H23A 108.4 . . ?
C22 C23 H23B 108.4 . . ?
C24 C23 H23B 108.4 . . ?
H23A C23 H23B 107.5 . . ?
C23 C24 C25 116.4(5) . . ?
C23 C24 H24A 108.2 . . ?
C25 C24 H24A 108.2 . . ?
C23 C24 H24B 108.2 . . ?
C25 C24 H24B 108.2 . . ?
H24A C24 H24B 107.3 . . ?
C24 C25 C26 115.2(5) . . ?
C24 C25 H25A 108.5 . . ?
C26 C25 H25A 108.5 . . ?
C24 C25 H25B 108.5 . . ?
C26 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 S4 111.2(4) . . ?
C28 C27 H27A 109.4 . . ?
S4 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
S4 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 C29 115.9(5) . . ?
C27 C28 H28A 108.3 . . ?
C29 C28 H28A 108.3 . . ?
C27 C28 H28B 108.3 . . ?
C29 C28 H28B 108.3 . . ?
H28A C28 H28B 107.4 . . ?
C30 C29 C28 119.1(5) . . ?
C30 C29 H29A 107.5 . . ?
C28 C29 H29A 107.5 . . ?
C30 C29 H29B 107.5 . . ?
C28 C29 H29B 107.5 . . ?
H29A C29 H29B 107.0 . . ?
C29 C30 C31 113.1(5) . . ?
C29 C30 H30A 109.0 . . ?
C31 C30 H30A 109.0 . . ?
C29 C30 H30B 109.0 . . ?
C31 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C32 C31 C30 117.6(5) . . ?
C32 C31 H31A 107.9 . . ?
C30 C31 H31A 107.9 . . ?
C32 C31 H31B 107.9 . . ?
C30 C31 H31B 107.9 . . ?
H31A C31 H31B 107.2 . . ?
C31 C32 C33 114.2(5) . . ?
C31 C32 H32A 108.7 . . ?
C33 C32 H32A 108.7 . . ?
C31 C32 H32B 108.7 . . ?
C33 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C34 C33 C32 117.4(6) . . ?
C34 C33 H33A 107.9 . . ?
C32 C33 H33A 107.9 . . ?
C34 C33 H33B 107.9 . . ?
C32 C33 H33B 107.9 . . ?
H33A C33 H33B 107.2 . . ?
C33 C34 C35 115.9(6) . . ?
C33 C34 H34A 108.3 . . ?
C35 C34 H34A 108.3 . . ?
C33 C34 H34B 108.3 . . ?
C35 C34 H34B 108.3 . . ?
H34A C34 H34B 107.4 . . ?
C36 C35 C34 115.7(6) . . ?
C36 C35 H35A 108.3 . . ?
C34 C35 H35A 108.3 . . ?
C36 C35 H35B 108.3 . . ?
C34 C35 H35B 108.3 . . ?
H35A C35 H35B 107.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

_refine_diff_density_max         0.318
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.067



####################################################################### 
# 
# 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_22FEB07_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2178827'
loop_
_audit_author_name
_audit_author_address
'Shakil Afraj'
;National Central University 
Taiwan
;
_audit_update_record             
;
2022-06-13 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H60 N4 S4'
_chemical_formula_weight         773.20

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                   8.6648(2)
_cell_length_b                   10.4117(2)
_cell_length_c                   25.0237(5)
_cell_angle_alpha                89.1350(10)
_cell_angle_beta                 81.9180(10)
_cell_angle_gamma                74.8170(10)
_cell_volume                     2156.52(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9891
_cell_measurement_theta_min      2.2050
_cell_measurement_theta_max      28.2718

_exptl_crystal_description       lamellar
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.052
_exptl_absorpt_coefficient_mu    0.255
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'Numerical Mu Calculated'
_exptl_absorpt_correction_T_min  0.6540
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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            74860
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.027
_diffrn_reflns_theta_max         28.356
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             10604
_reflns_number_gt                7321
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10604
_refine_ls_number_parameters     477
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1710
_refine_ls_wR_factor_gt          0.1496
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.28996(10) 0.79988(6) 0.11628(3) 0.0654(2) Uani 1 1 d . . . . .
S2 S 0.48811(7) 0.57928(6) 0.17706(2) 0.04564(16) Uani 1 1 d . . . . .
S3 S 0.48077(7) 0.17505(5) 0.02744(2) 0.04022(14) Uani 1 1 d . . . . .
S4 S 0.19494(6) 0.46434(5) -0.04561(2) 0.03606(13) Uani 1 1 d . . . . .
N1 N 0.7171(3) -0.1658(2) 0.06030(10) 0.0666(6) Uani 1 1 d . . . . .
N2 N 0.8258(3) 0.0882(3) 0.18233(10) 0.0748(7) Uani 1 1 d . . . . .
N5 N -0.0875(3) 0.9682(2) -0.04478(10) 0.0681(6) Uani 1 1 d . . . . .
N6 N -0.0732(3) 0.6191(2) -0.14225(9) 0.0635(6) Uani 1 1 d . . . . .
C1 C 0.1853(6) 1.6347(5) 0.73052(15) 0.1123(14) Uani 1 1 d . . . . .
H4 H 0.076220 1.630957 0.742207 0.168 Uiso 1 1 calc R U . . .
H3 H 0.202557 1.713192 0.745576 0.168 Uiso 1 1 calc R U . . .
H1 H 0.258760 1.557273 0.742481 0.168 Uiso 1 1 calc R U . . .
C2 C 0.2139(5) 1.6387(4) 0.67050(14) 0.0891(10) Uani 1 1 d . . . . .
H58 H 0.321285 1.650039 0.659468 0.107 Uiso 1 1 calc R U . . .
H5 H 0.137201 1.716188 0.658996 0.107 Uiso 1 1 calc R U . . .
C43 C 0.5457(3) 0.3082(2) 0.10724(8) 0.0378(4) Uani 1 1 d . . . . .
H1B H 0.595(3) 0.325(3) 0.1359(10) 0.057 Uiso 1 1 d . U . . .
C44 C 0.1764(2) 0.6758(2) 0.01625(8) 0.0369(4) Uani 1 1 d . . . . .
H1C H 0.141(3) 0.768(3) 0.0287(10) 0.055 Uiso 1 1 d . U . . .
C3 C 0.1994(4) 1.5183(3) 0.64180(11) 0.0736(8) Uani 1 1 d . . . . .
H6 H 0.092026 1.507063 0.653027 0.088 Uiso 1 1 calc R U . . .
H7 H 0.276015 1.441015 0.653451 0.088 Uiso 1 1 calc R U . . .
C4 C 0.2277(4) 1.5204(3) 0.58102(12) 0.0761(8) Uani 1 1 d . . . . .
H8 H 0.150519 1.597260 0.569334 0.091 Uiso 1 1 calc R U . . .
H9 H 0.334762 1.532290 0.569779 0.091 Uiso 1 1 calc R U . . .
C5 C 0.2143(4) 1.3987(3) 0.55228(11) 0.0734(8) Uani 1 1 d . . . . .
H57 H 0.107025 1.386928 0.563209 0.088 Uiso 1 1 calc R U . . .
H56 H 0.291204 1.321596 0.563932 0.088 Uiso 1 1 calc R U . . .
C6 C 0.2438(4) 1.4026(3) 0.49159(11) 0.0734(8) Uani 1 1 d . . . . .
H55 H 0.350841 1.415111 0.480853 0.088 Uiso 1 1 calc R U . . .
H54 H 0.166731 1.479879 0.480118 0.088 Uiso 1 1 calc R U . . .
C7 C 0.2317(4) 1.2816(3) 0.46168(11) 0.0725(8) Uani 1 1 d . . . . .
H10 H 0.308039 1.203802 0.473112 0.087 Uiso 1 1 calc R U . . .
H11 H 0.124186 1.269579 0.471619 0.087 Uiso 1 1 calc R U . . .
C8 C 0.2645(4) 1.2898(3) 0.40106(11) 0.0710(8) Uani 1 1 d . . . . .
H53 H 0.372906 1.300294 0.391486 0.085 Uiso 1 1 calc R U . . .
H52 H 0.190243 1.369507 0.390151 0.085 Uiso 1 1 calc R U . . .
C9 C 0.2503(4) 1.1727(3) 0.36853(11) 0.0711(8) Uani 1 1 d . . . . .
H12 H 0.324017 1.092170 0.379065 0.085 Uiso 1 1 calc R U . . .
H13 H 0.141434 1.162526 0.377005 0.085 Uiso 1 1 calc R U . . .
C10 C 0.2870(4) 1.1886(3) 0.30882(11) 0.0668(7) Uani 1 1 d . . . . .
H51 H 0.398458 1.192645 0.300772 0.080 Uiso 1 1 calc R U . . .
H14 H 0.219789 1.273742 0.299552 0.080 Uiso 1 1 calc R U . . .
C11 C 0.2638(4) 1.0824(3) 0.27195(11) 0.0678(7) Uani 1 1 d . . . . .
H49 H 0.329253 0.996116 0.280914 0.081 Uiso 1 1 calc R U . . .
H50 H 0.151622 1.079858 0.278131 0.081 Uiso 1 1 calc R U . . .
C12 C 0.3097(4) 1.1077(3) 0.21310(11) 0.0680(8) Uani 1 1 d . . . . .
H48 H 0.426013 1.093912 0.206523 0.082 Uiso 1 1 calc R U . . .
H15 H 0.261640 1.200918 0.206953 0.082 Uiso 1 1 calc R U . . .
C13 C 0.2643(4) 1.0266(3) 0.17122(12) 0.0724(8) Uani 1 1 d . . . . .
H16 H 0.147587 1.044489 0.175670 0.087 Uiso 1 1 calc R U . . .
H47 H 0.299064 1.056159 0.135679 0.087 Uiso 1 1 calc R U . . .
C14 C 0.3331(4) 0.8833(3) 0.17344(12) 0.0760(9) Uani 1 1 d . . . . .
H45 H 0.287692 0.850079 0.206794 0.091 Uiso 1 1 calc R U . . .
H46 H 0.449066 0.864346 0.172908 0.091 Uiso 1 1 calc R U . . .
C15 C 0.3774(2) 0.6326(2) 0.12305(8) 0.0370(4) Uani 1 1 d . . . . .
C16 C 0.3603(3) 0.4903(3) 0.21717(10) 0.0564(6) Uani 1 1 d . . . . .
H44 H 0.291360 0.464326 0.194376 0.068 Uiso 1 1 calc R U . . .
H17 H 0.427885 0.409751 0.230187 0.068 Uiso 1 1 calc R U . . .
C17 C 0.2559(3) 0.5714(3) 0.26483(11) 0.0610(7) Uani 1 1 d . . . . .
H43 H 0.188830 0.651726 0.251403 0.073 Uiso 1 1 calc R U . . .
H42 H 0.184368 0.520769 0.282277 0.073 Uiso 1 1 calc R U . . .
C18 C 0.3442(3) 0.6110(3) 0.30661(10) 0.0643(7) Uani 1 1 d . . . . .
H18 H 0.411935 0.530706 0.319803 0.077 Uiso 1 1 calc R U . . .
H41 H 0.415130 0.662203 0.289194 0.077 Uiso 1 1 calc R U . . .
C19 C 0.2410(4) 0.6906(3) 0.35420(11) 0.0692(8) Uani 1 1 d . . . . .
H40 H 0.175219 0.771948 0.341080 0.083 Uiso 1 1 calc R U . . .
H19 H 0.168341 0.640363 0.371107 0.083 Uiso 1 1 calc R U . . .
C20 C 0.3290(3) 0.7273(4) 0.39644(10) 0.0718(8) Uani 1 1 d . . . . .
H21 H 0.400356 0.778894 0.379630 0.086 Uiso 1 1 calc R U . . .
H20 H 0.396320 0.646083 0.409067 0.086 Uiso 1 1 calc R U . . .
C21 C 0.2259(4) 0.8054(3) 0.44476(11) 0.0715(8) Uani 1 1 d . . . . .
H38 H 0.159234 0.886885 0.432111 0.086 Uiso 1 1 calc R U . . .
H39 H 0.153974 0.754086 0.461348 0.086 Uiso 1 1 calc R U . . .
C22 C 0.3128(4) 0.8414(4) 0.48719(11) 0.0730(8) Uani 1 1 d . . . . .
H22 H 0.384698 0.892702 0.470634 0.088 Uiso 1 1 calc R U . . .
H23 H 0.379477 0.759864 0.499867 0.088 Uiso 1 1 calc R U . . .
C23 C 0.2093(4) 0.9192(3) 0.53537(11) 0.0718(8) Uani 1 1 d . . . . .
H25 H 0.140982 0.999747 0.522568 0.086 Uiso 1 1 calc R U . . .
H24 H 0.138920 0.867018 0.552293 0.086 Uiso 1 1 calc R U . . .
C24 C 0.2955(4) 0.9581(4) 0.57766(11) 0.0730(8) Uani 1 1 d . . . . .
H26 H 0.366056 1.010257 0.560789 0.088 Uiso 1 1 calc R U . . .
H37 H 0.363510 0.877685 0.590622 0.088 Uiso 1 1 calc R U . . .
C25 C 0.1912(4) 1.0361(3) 0.62542(12) 0.0698(8) Uani 1 1 d . . . . .
H28 H 0.121983 0.983159 0.642605 0.084 Uiso 1 1 calc R U . . .
H27 H 0.121730 1.115571 0.612339 0.084 Uiso 1 1 calc R U . . .
C26 C 0.2765(4) 1.0776(4) 0.66760(12) 0.0741(8) Uani 1 1 d . . . . .
H35 H 0.348171 1.128315 0.650328 0.089 Uiso 1 1 calc R U . . .
H36 H 0.343134 0.998082 0.681668 0.089 Uiso 1 1 calc R U . . .
C27 C 0.1699(3) 1.1592(3) 0.71430(11) 0.0658(7) Uani 1 1 d . . . . .
H33 H 0.100203 1.107573 0.732203 0.079 Uiso 1 1 calc R U . . .
H34 H 0.101146 1.237594 0.700192 0.079 Uiso 1 1 calc R U . . .
C28 C 0.2560(4) 1.2036(3) 0.75573(12) 0.0733(8) Uani 1 1 d . . . . .
H29 H 0.321249 1.259306 0.738304 0.088 Uiso 1 1 calc R U . . .
H30 H 0.328730 1.125734 0.768610 0.088 Uiso 1 1 calc R U . . .
C29 C 0.1475(4) 1.2796(4) 0.80368(13) 0.0825(9) Uani 1 1 d . . . . .
H2 H 0.092473 1.366355 0.792768 0.124 Uiso 1 1 calc R U . . .
H31 H 0.211209 1.288364 0.831160 0.124 Uiso 1 1 calc R U . . .
H32 H 0.069563 1.232370 0.817663 0.124 Uiso 1 1 calc R U . . .
C30 C 0.3642(2) 0.54361(19) 0.08498(8) 0.0343(4) Uani 1 1 d . . . . .
C31 C 0.4416(2) 0.40099(19) 0.08122(7) 0.0340(4) Uani 1 1 d . . . . .
C32 C 0.3948(2) 0.34525(19) 0.03497(8) 0.0339(4) Uani 1 1 d . . . . .
C33 C 0.5803(2) 0.1787(2) 0.08349(8) 0.0366(4) Uani 1 1 d . . . . .
C34 C 0.6809(3) 0.0653(2) 0.10165(8) 0.0409(5) Uani 1 1 d . . . . .
C35 C 0.7034(3) -0.0636(2) 0.07853(9) 0.0474(5) Uani 1 1 d . . . . .
C36 C 0.7624(3) 0.0761(2) 0.14641(10) 0.0483(5) Uani 1 1 d . . . . .
C37 C 0.2966(2) 0.44463(19) 0.00984(7) 0.0330(4) Uani 1 1 d . . . . .
C38 C 0.1214(2) 0.63622(19) -0.03072(8) 0.0354(4) Uani 1 1 d . . . . .
C39 C 0.2734(2) 0.56980(19) 0.03913(8) 0.0339(4) Uani 1 1 d . . . . .
C40 C 0.0212(2) 0.7165(2) -0.06268(8) 0.0388(4) Uani 1 1 d . . . . .
C41 C -0.0392(3) 0.8565(2) -0.05219(9) 0.0464(5) Uani 1 1 d . . . . .
C42 C -0.0299(3) 0.6629(2) -0.10745(9) 0.0440(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C15 1.724(2) . ?
S1 C14 1.816(3) . ?
S2 C15 1.766(2) . ?
S2 C16 1.813(2) . ?
S3 C32 1.735(2) . ?
S3 C33 1.753(2) . ?
S4 C37 1.727(2) . ?
S4 C38 1.762(2) . ?
N1 C35 1.135(3) . ?
N2 C36 1.142(3) . ?
N5 C41 1.136(3) . ?
N6 C42 1.140(3) . ?
C1 C2 1.489(5) . ?
C1 H4 0.9600 . ?
C1 H3 0.9600 . ?
C1 H1 0.9600 . ?
C2 C3 1.496(5) . ?
C2 H58 0.9700 . ?
C2 H5 0.9700 . ?
C43 C31 1.364(3) . ?
C43 C33 1.423(3) . ?
C43 H1B 0.93(3) . ?
C44 C39 1.372(3) . ?
C44 C38 1.433(3) . ?
C44 H1C 0.97(3) . ?
C3 C4 1.507(4) . ?
C3 H6 0.9700 . ?
C3 H7 0.9700 . ?
C4 C5 1.505(4) . ?
C4 H8 0.9700 . ?
C4 H9 0.9700 . ?
C5 C6 1.506(4) . ?
C5 H57 0.9700 . ?
C5 H56 0.9700 . ?
C6 C7 1.510(4) . ?
C6 H55 0.9700 . ?
C6 H54 0.9700 . ?
C7 C8 1.509(4) . ?
C7 H10 0.9700 . ?
C7 H11 0.9700 . ?
C8 C9 1.517(4) . ?
C8 H53 0.9700 . ?
C8 H52 0.9700 . ?
C9 C10 1.499(4) . ?
C9 H12 0.9700 . ?
C9 H13 0.9700 . ?
C10 C11 1.521(4) . ?
C10 H51 0.9700 . ?
C10 H14 0.9700 . ?
C11 C12 1.508(4) . ?
C11 H49 0.9700 . ?
C11 H50 0.9700 . ?
C12 C13 1.511(4) . ?
C12 H48 0.9700 . ?
C12 H15 0.9700 . ?
C13 C14 1.458(4) . ?
C13 H16 0.9700 . ?
C13 H47 0.9700 . ?
C14 H45 0.9700 . ?
C14 H46 0.9700 . ?
C15 C30 1.376(3) . ?
C16 C17 1.510(3) . ?
C16 H44 0.9700 . ?
C16 H17 0.9700 . ?
C17 C18 1.501(4) . ?
C17 H43 0.9700 . ?
C17 H42 0.9700 . ?
C18 C19 1.499(3) . ?
C18 H18 0.9700 . ?
C18 H41 0.9700 . ?
C19 C20 1.495(4) . ?
C19 H40 0.9700 . ?
C19 H19 0.9700 . ?
C20 C21 1.505(4) . ?
C20 H21 0.9700 . ?
C20 H20 0.9700 . ?
C21 C22 1.490(4) . ?
C21 H38 0.9700 . ?
C21 H39 0.9700 . ?
C22 C23 1.503(4) . ?
C22 H22 0.9700 . ?
C22 H23 0.9700 . ?
C23 C24 1.495(4) . ?
C23 H25 0.9700 . ?
C23 H24 0.9700 . ?
C24 C25 1.498(4) . ?
C24 H26 0.9700 . ?
C24 H37 0.9700 . ?
C25 C26 1.499(4) . ?
C25 H28 0.9700 . ?
C25 H27 0.9700 . ?
C26 C27 1.502(4) . ?
C26 H35 0.9700 . ?
C26 H36 0.9700 . ?
C27 C28 1.503(4) . ?
C27 H33 0.9700 . ?
C27 H34 0.9700 . ?
C28 C29 1.507(4) . ?
C28 H29 0.9700 . ?
C28 H30 0.9700 . ?
C29 H2 0.9600 . ?
C29 H31 0.9600 . ?
C29 H32 0.9600 . ?
C30 C31 1.459(3) . ?
C30 C39 1.464(3) . ?
C31 C32 1.455(3) . ?
C32 C37 1.364(3) . ?
C33 C34 1.384(3) . ?
C34 C35 1.424(3) . ?
C34 C36 1.426(3) . ?
C37 C39 1.458(3) . ?
C38 C40 1.374(3) . ?
C40 C41 1.429(3) . ?
C40 C42 1.432(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
C15 S1 C14 105.90(12) . . ?
C15 S2 C16 101.45(11) . . ?
C32 S3 C33 90.08(10) . . ?
C37 S4 C38 90.11(9) . . ?
C2 C1 H4 109.5 . . ?
C2 C1 H3 109.5 . . ?
H4 C1 H3 109.5 . . ?
C2 C1 H1 109.5 . . ?
H4 C1 H1 109.5 . . ?
H3 C1 H1 109.5 . . ?
C1 C2 C3 115.0(3) . . ?
C1 C2 H58 108.5 . . ?
C3 C2 H58 108.5 . . ?
C1 C2 H5 108.5 . . ?
C3 C2 H5 108.5 . . ?
H58 C2 H5 107.5 . . ?
C31 C43 C33 112.39(18) . . ?
C31 C43 H1B 125.7(16) . . ?
C33 C43 H1B 121.8(16) . . ?
C39 C44 C38 111.87(18) . . ?
C39 C44 H1C 128.4(15) . . ?
C38 C44 H1C 119.7(15) . . ?
C2 C3 C4 115.9(3) . . ?
C2 C3 H6 108.3 . . ?
C4 C3 H6 108.3 . . ?
C2 C3 H7 108.3 . . ?
C4 C3 H7 108.3 . . ?
H6 C3 H7 107.4 . . ?
C5 C4 C3 115.7(3) . . ?
C5 C4 H8 108.3 . . ?
C3 C4 H8 108.3 . . ?
C5 C4 H9 108.3 . . ?
C3 C4 H9 108.3 . . ?
H8 C4 H9 107.4 . . ?
C4 C5 C6 114.8(3) . . ?
C4 C5 H57 108.6 . . ?
C6 C5 H57 108.6 . . ?
C4 C5 H56 108.6 . . ?
C6 C5 H56 108.6 . . ?
H57 C5 H56 107.5 . . ?
C5 C6 C7 116.0(3) . . ?
C5 C6 H55 108.3 . . ?
C7 C6 H55 108.3 . . ?
C5 C6 H54 108.3 . . ?
C7 C6 H54 108.3 . . ?
H55 C6 H54 107.4 . . ?
C8 C7 C6 113.9(3) . . ?
C8 C7 H10 108.8 . . ?
C6 C7 H10 108.8 . . ?
C8 C7 H11 108.8 . . ?
C6 C7 H11 108.8 . . ?
H10 C7 H11 107.7 . . ?
C7 C8 C9 116.6(3) . . ?
C7 C8 H53 108.2 . . ?
C9 C8 H53 108.2 . . ?
C7 C8 H52 108.2 . . ?
C9 C8 H52 108.2 . . ?
H53 C8 H52 107.3 . . ?
C10 C9 C8 112.9(3) . . ?
C10 C9 H12 109.0 . . ?
C8 C9 H12 109.0 . . ?
C10 C9 H13 109.0 . . ?
C8 C9 H13 109.0 . . ?
H12 C9 H13 107.8 . . ?
C9 C10 C11 117.5(3) . . ?
C9 C10 H51 107.9 . . ?
C11 C10 H51 107.9 . . ?
C9 C10 H14 107.9 . . ?
C11 C10 H14 107.9 . . ?
H51 C10 H14 107.2 . . ?
C12 C11 C10 112.2(2) . . ?
C12 C11 H49 109.2 . . ?
C10 C11 H49 109.2 . . ?
C12 C11 H50 109.2 . . ?
C10 C11 H50 109.2 . . ?
H49 C11 H50 107.9 . . ?
C11 C12 C13 118.5(3) . . ?
C11 C12 H48 107.7 . . ?
C13 C12 H48 107.7 . . ?
C11 C12 H15 107.7 . . ?
C13 C12 H15 107.7 . . ?
H48 C12 H15 107.1 . . ?
C14 C13 C12 114.7(3) . . ?
C14 C13 H16 108.6 . . ?
C12 C13 H16 108.6 . . ?
C14 C13 H47 108.6 . . ?
C12 C13 H47 108.6 . . ?
H16 C13 H47 107.6 . . ?
C13 C14 S1 110.2(2) . . ?
C13 C14 H45 109.6 . . ?
S1 C14 H45 109.6 . . ?
C13 C14 H46 109.6 . . ?
S1 C14 H46 109.6 . . ?
H45 C14 H46 108.1 . . ?
C30 C15 S1 119.08(16) . . ?
C30 C15 S2 121.23(16) . . ?
S1 C15 S2 119.65(11) . . ?
C17 C16 S2 113.10(18) . . ?
C17 C16 H44 109.0 . . ?
S2 C16 H44 109.0 . . ?
C17 C16 H17 109.0 . . ?
S2 C16 H17 109.0 . . ?
H44 C16 H17 107.8 . . ?
C18 C17 C16 115.9(2) . . ?
C18 C17 H43 108.3 . . ?
C16 C17 H43 108.3 . . ?
C18 C17 H42 108.3 . . ?
C16 C17 H42 108.3 . . ?
H43 C17 H42 107.4 . . ?
C19 C18 C17 116.1(2) . . ?
C19 C18 H18 108.3 . . ?
C17 C18 H18 108.3 . . ?
C19 C18 H41 108.3 . . ?
C17 C18 H41 108.3 . . ?
H18 C18 H41 107.4 . . ?
C20 C19 C18 116.1(2) . . ?
C20 C19 H40 108.3 . . ?
C18 C19 H40 108.3 . . ?
C20 C19 H19 108.3 . . ?
C18 C19 H19 108.3 . . ?
H40 C19 H19 107.4 . . ?
C19 C20 C21 116.3(2) . . ?
C19 C20 H21 108.2 . . ?
C21 C20 H21 108.2 . . ?
C19 C20 H20 108.2 . . ?
C21 C20 H20 108.2 . . ?
H21 C20 H20 107.4 . . ?
C22 C21 C20 116.6(3) . . ?
C22 C21 H38 108.2 . . ?
C20 C21 H38 108.2 . . ?
C22 C21 H39 108.2 . . ?
C20 C21 H39 108.2 . . ?
H38 C21 H39 107.3 . . ?
C21 C22 C23 116.4(3) . . ?
C21 C22 H22 108.2 . . ?
C23 C22 H22 108.2 . . ?
C21 C22 H23 108.2 . . ?
C23 C22 H23 108.2 . . ?
H22 C22 H23 107.4 . . ?
C24 C23 C22 116.7(3) . . ?
C24 C23 H25 108.1 . . ?
C22 C23 H25 108.1 . . ?
C24 C23 H24 108.1 . . ?
C22 C23 H24 108.1 . . ?
H25 C23 H24 107.3 . . ?
C23 C24 C25 116.3(3) . . ?
C23 C24 H26 108.2 . . ?
C25 C24 H26 108.2 . . ?
C23 C24 H37 108.2 . . ?
C25 C24 H37 108.2 . . ?
H26 C24 H37 107.4 . . ?
C24 C25 C26 116.7(3) . . ?
C24 C25 H28 108.1 . . ?
C26 C25 H28 108.1 . . ?
C24 C25 H27 108.1 . . ?
C26 C25 H27 108.1 . . ?
H28 C25 H27 107.3 . . ?
C25 C26 C27 115.9(2) . . ?
C25 C26 H35 108.3 . . ?
C27 C26 H35 108.3 . . ?
C25 C26 H36 108.3 . . ?
C27 C26 H36 108.3 . . ?
H35 C26 H36 107.4 . . ?
C26 C27 C28 115.7(2) . . ?
C26 C27 H33 108.4 . . ?
C28 C27 H33 108.4 . . ?
C26 C27 H34 108.4 . . ?
C28 C27 H34 108.4 . . ?
H33 C27 H34 107.4 . . ?
C27 C28 C29 115.0(3) . . ?
C27 C28 H29 108.5 . . ?
C29 C28 H29 108.5 . . ?
C27 C28 H30 108.5 . . ?
C29 C28 H30 108.5 . . ?
H29 C28 H30 107.5 . . ?
C28 C29 H2 109.5 . . ?
C28 C29 H31 109.5 . . ?
H2 C29 H31 109.5 . . ?
C28 C29 H32 109.5 . . ?
H2 C29 H32 109.5 . . ?
H31 C29 H32 109.5 . . ?
C15 C30 C31 126.91(19) . . ?
C15 C30 C39 128.34(18) . . ?
C31 C30 C39 104.74(16) . . ?
C43 C31 C32 112.71(18) . . ?
C43 C31 C30 138.65(19) . . ?
C32 C31 C30 108.61(17) . . ?
C37 C32 C31 109.25(17) . . ?
C37 C32 S3 138.84(16) . . ?
C31 C32 S3 111.90(15) . . ?
C34 C33 C43 125.03(19) . . ?
C34 C33 S3 122.08(16) . . ?
C43 C33 S3 112.88(15) . . ?
C33 C34 C35 122.8(2) . . ?
C33 C34 C36 119.16(19) . . ?
C35 C34 C36 118.04(19) . . ?
N1 C35 C34 178.2(3) . . ?
N2 C36 C34 178.2(3) . . ?
C32 C37 C39 108.85(17) . . ?
C32 C37 S4 138.73(16) . . ?
C39 C37 S4 112.42(14) . . ?
C40 C38 C44 127.04(19) . . ?
C40 C38 S4 120.10(16) . . ?
C44 C38 S4 112.86(15) . . ?
C44 C39 C37 112.74(17) . . ?
C44 C39 C30 138.71(18) . . ?
C37 C39 C30 108.54(16) . . ?
C38 C40 C41 121.63(19) . . ?
C38 C40 C42 121.3(2) . . ?
C41 C40 C42 117.02(19) . . ?
N5 C41 C40 178.8(3) . . ?
N6 C42 C40 178.4(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 180.0(3) . . . . ?
C2 C3 C4 C5 179.6(3) . . . . ?
C3 C4 C5 C6 -179.7(3) . . . . ?
C4 C5 C6 C7 179.8(3) . . . . ?
C5 C6 C7 C8 -179.2(3) . . . . ?
C6 C7 C8 C9 -178.5(3) . . . . ?
C7 C8 C9 C10 -179.2(3) . . . . ?
C8 C9 C10 C11 -175.3(3) . . . . ?
C9 C10 C11 C12 -178.2(3) . . . . ?
C10 C11 C12 C13 -168.6(3) . . . . ?
C11 C12 C13 C14 -60.0(4) . . . . ?
C12 C13 C14 S1 -173.0(2) . . . . ?
C15 S1 C14 C13 179.7(2) . . . . ?
C14 S1 C15 C30 179.98(19) . . . . ?
C14 S1 C15 S2 -2.30(19) . . . . ?
C16 S2 C15 C30 -70.04(19) . . . . ?
C16 S2 C15 S1 112.28(14) . . . . ?
C15 S2 C16 C17 -99.7(2) . . . . ?
S2 C16 C17 C18 -63.2(3) . . . . ?
C16 C17 C18 C19 -179.6(3) . . . . ?
C17 C18 C19 C20 178.6(3) . . . . ?
C18 C19 C20 C21 -179.0(3) . . . . ?
C19 C20 C21 C22 179.5(3) . . . . ?
C20 C21 C22 C23 -180.0(3) . . . . ?
C21 C22 C23 C24 -178.8(3) . . . . ?
C22 C23 C24 C25 179.8(3) . . . . ?
C23 C24 C25 C26 -179.0(3) . . . . ?
C24 C25 C26 C27 178.2(3) . . . . ?
C25 C26 C27 C28 -178.5(3) . . . . ?
C26 C27 C28 C29 -177.1(3) . . . . ?
S1 C15 C30 C31 174.11(15) . . . . ?
S2 C15 C30 C31 -3.6(3) . . . . ?
S1 C15 C30 C39 -4.7(3) . . . . ?
S2 C15 C30 C39 177.64(16) . . . . ?
C33 C43 C31 C32 -1.3(3) . . . . ?
C33 C43 C31 C30 -179.2(2) . . . . ?
C15 C30 C31 C43 -2.0(4) . . . . ?
C39 C30 C31 C43 177.0(2) . . . . ?
C15 C30 C31 C32 -179.99(19) . . . . ?
C39 C30 C31 C32 -1.0(2) . . . . ?
C43 C31 C32 C37 -177.47(17) . . . . ?
C30 C31 C32 C37 1.1(2) . . . . ?
C43 C31 C32 S3 1.7(2) . . . . ?
C30 C31 C32 S3 -179.72(13) . . . . ?
C33 S3 C32 C37 177.6(2) . . . . ?
C33 S3 C32 C31 -1.27(15) . . . . ?
C31 C43 C33 C34 -179.5(2) . . . . ?
C31 C43 C33 S3 0.3(2) . . . . ?
C32 S3 C33 C34 -179.59(18) . . . . ?
C32 S3 C33 C43 0.56(16) . . . . ?
C43 C33 C34 C35 175.8(2) . . . . ?
S3 C33 C34 C35 -4.0(3) . . . . ?
C43 C33 C34 C36 -2.2(3) . . . . ?
S3 C33 C34 C36 177.93(17) . . . . ?
C31 C32 C37 C39 -0.7(2) . . . . ?
S3 C32 C37 C39 -179.59(18) . . . . ?
C31 C32 C37 S4 178.92(17) . . . . ?
S3 C32 C37 S4 0.0(4) . . . . ?
C38 S4 C37 C32 -179.7(2) . . . . ?
C38 S4 C37 C39 -0.08(15) . . . . ?
C39 C44 C38 C40 179.0(2) . . . . ?
C39 C44 C38 S4 -0.4(2) . . . . ?
C37 S4 C38 C40 -179.16(17) . . . . ?
C37 S4 C38 C44 0.29(15) . . . . ?
C38 C44 C39 C37 0.4(2) . . . . ?
C38 C44 C39 C30 179.6(2) . . . . ?
C32 C37 C39 C44 179.57(17) . . . . ?
S4 C37 C39 C44 -0.2(2) . . . . ?
C32 C37 C39 C30 0.1(2) . . . . ?
S4 C37 C39 C30 -179.65(13) . . . . ?
C15 C30 C39 C44 0.3(4) . . . . ?
C31 C30 C39 C44 -178.7(2) . . . . ?
C15 C30 C39 C37 179.6(2) . . . . ?
C31 C30 C39 C37 0.6(2) . . . . ?
C44 C38 C40 C41 1.4(3) . . . . ?
S4 C38 C40 C41 -179.26(16) . . . . ?
C44 C38 C40 C42 -177.4(2) . . . . ?
S4 C38 C40 C42 2.0(3) . . . . ?

_refine_diff_density_max         0.554
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.046



