# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2026

####################################################################### 
# 
# 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_6e_110925_a
_database_code_depnum_ccdc_archive 'CCDC 2504757'
loop_
_audit_author_name
_audit_author_address
'Kevin George'
;Madurai Kamaraj University
India
;
_audit_update_record             
;
2025-11-22 deposited with the CCDC.	2026-03-30 downloaded from the CCDC.
;
_audit_creation_date             2025-11-21
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7317)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H28.447 N3 O2 S2, 0.2[H2O]'
_chemical_formula_sum            'C32 H28.85 N3 O2.20 S2'
_chemical_formula_weight         554.75
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   22.317(5)
_cell_length_b                   22.317(5)
_cell_length_c                   11.022(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5490(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9723
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      23.45
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.931
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2332
_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.276
_exptl_crystal_size_min          0.161
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            67142
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.291
_diffrn_reflns_theta_min         2.061
_diffrn_ambient_temperature      300.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.901
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                4194
_reflns_number_total             6834
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 
;
 Flack x determined using 1707 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.029(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         6834
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.0648
_refine_ls_restrained_S_all      1.165
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1145P)²+2.9162P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.2367
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C00D-C00H \\sim C00D-C4
 with sigma of 0.02
 C00W-O011 \\sim C3-O0
 with sigma of 0.02
 C00D-C00R \\sim C00D-C1
 with sigma of 0.02
 C00H-O011 \\sim C4-O0
 with sigma of 0.04
 C00Z-O011 \\sim C2-O0
 with sigma of 0.04
 C00H-C00W \\sim C4-C3
 with sigma of 0.02
 C00R-C012 \\sim C1-C0
 with sigma of 0.02
 C00W-C00Z \\sim C3-C2
 with sigma of 0.02
 C00Z-C012 \\sim C2-C0
 with sigma of 0.02
 C00B-C00H \\sim C00B-C4
 with sigma of 0.04
 C00B-C00R \\sim C00B-C1
 with sigma of 0.04
 C00D-C00W \\sim C00D-C3
 with sigma of 0.04
 C00D-C012 \\sim C00D-C0
 with sigma of 0.04
 C00H-C00R \\sim C4-C1
 with sigma of 0.04
 C00H-C00Z \\sim C4-C2
 with sigma of 0.04
 C00R-C00Z \\sim C1-C2
 with sigma of 0.04
 C00W-C012 \\sim C3-C0
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(O011) = Uanis(O0)
Uanis(C2) = Uanis(C00Z)
Uanis(C0) = Uanis(C012)
Uanis(C00W) = Uanis(C3)
Uanis(C00H) = Uanis(C4)
Uanis(C00R) = Uanis(C1)
4. Others
 Sof(C1)=Sof(H1)=Sof(C0)=Sof(H0)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(C4)=Sof(H4)=
 Sof(O0)=Sof(H0A)=1-FVAR(1)
 Sof(C00H)=Sof(H00H)=Sof(C00R)=Sof(H00R)=Sof(C00W)=Sof(C00Z)=Sof(H00Z)=
 Sof(O011)=Sof(C012)=Sof(H012)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C00A(H00A), C00B(H00B), C00K(H00K)
5.b Secondary CH2 refined with riding coordinates:
 C00M(H00C,H00D), C00O(H00E,H00F), C00S(H00G,H00I)
5.c Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00J(H00J), C00L(H00L), C00N(H00N), C00P(H00P), C00R(H00R),
 C00T(H00T), C00U(H00U), C00V(H00V), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C012(H012), C1(H1), C0(H0), C2(H2), C4(H4)
5.d Idealised Me refined as rotating group:
 C010(H01A,H01B,H01C), C014(H01D,H01E,H01F)
5.e Idealised tetrahedral OH refined as rotating group:
 O0(H0A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.40202(10) 0.27917(10) 0.83075(19) 0.0967(7) Uani 1 1 d . . . . .
S002 S 0.41514(10) 0.40886(12) 0.8666(3) 0.1133(9) Uani 1 1 d . . . . .
O003 O 0.3224(2) 0.4672(2) 0.7503(5) 0.0867(14) Uani 1 1 d . . . . .
N004 N 0.2234(2) 0.2953(2) 0.5332(4) 0.0628(11) Uani 1 1 d . . . . .
N005 N 0.2013(2) 0.4245(2) 0.4405(5) 0.0648(12) Uani 1 1 d . . . . .
N006 N 0.3314(2) 0.2631(2) 0.4050(5) 0.0706(13) Uani 1 1 d . . . . .
C007 C 0.2607(2) 0.3343(2) 0.4874(5) 0.0586(12) Uani 1 1 d . . . . .
C008 C 0.2551(2) 0.4019(2) 0.5011(5) 0.0597(12) Uani 1 1 d . . . . .
C009 C 0.3002(3) 0.4207(3) 0.7116(6) 0.0666(14) Uani 1 1 d . . . . .
C00A C 0.2438(3) 0.4215(2) 0.6337(5) 0.0608(13) Uani 1 1 d . . . . .
H00A H 0.215186 0.393161 0.669365 0.073 Uiso 1 1 calc R U . . .
C00B C 0.2122(3) 0.4825(2) 0.6223(6) 0.0623(13) Uani 1 1 d D . . . .
H00B H 0.242319 0.513492 0.607042 0.075 Uiso 1 1 calc R U . . .
C00C C 0.3143(3) 0.3182(3) 0.4265(5) 0.0628(13) Uani 1 1 d . . . . .
C00D C 0.1768(3) 0.4991(2) 0.7363(6) 0.0703(16) Uani 1 1 d D . . . .
C00E C 0.2400(3) 0.2360(2) 0.5162(6) 0.0648(14) Uani 1 1 d . . . . .
C00F C 0.2923(3) 0.2203(3) 0.4509(5) 0.0678(15) Uani 1 1 d . . . . .
C00G C 0.3152(3) 0.4220(3) 0.4474(6) 0.0669(14) Uani 1 1 d . . . . .
C00H C 0.1315(7) 0.4654(9) 0.7823(17) 0.067(3) Uani 0.553(8) 1 d D . P A 1
H00H H 0.120547 0.429256 0.746712 0.080 Uiso 0.553(8) 1 calc R U P A 1
C00I C 0.3475(3) 0.3732(3) 0.3999(6) 0.0689(15) Uani 1 1 d . . . . .
C00J C 0.2047(3) 0.1909(3) 0.5683(6) 0.0751(17) Uani 1 1 d . . . . .
H00J H 0.170744 0.201004 0.612680 0.090 Uiso 1 1 calc R U . . .
C00K C 0.1743(3) 0.4744(2) 0.5090(6) 0.0622(13) Uani 1 1 d . . . . .
H00K H 0.133613 0.463034 0.533190 0.075 Uiso 1 1 calc R U . . .
C00L C 0.3245(3) 0.3619(3) 0.7377(6) 0.0717(16) Uani 1 1 d . . . . .
H00L H 0.303697 0.329033 0.707168 0.086 Uiso 1 1 calc R U . . .
C00M C 0.2024(3) 0.4397(3) 0.3105(6) 0.0793(17) Uani 1 1 d . . . . .
H00C H 0.188110 0.406535 0.261746 0.095 Uiso 1 1 calc R U . . .
H00D H 0.242698 0.450066 0.284734 0.095 Uiso 1 1 calc R U . . .
C00N C 0.3073(4) 0.1591(3) 0.4379(7) 0.0803(18) Uani 1 1 d . . . . .
H00N H 0.341339 0.148176 0.394552 0.096 Uiso 1 1 calc R U . . .
C00O C 0.1611(3) 0.4929(3) 0.2999(7) 0.0825(18) Uani 1 1 d . . . . .
H00E H 0.119788 0.480236 0.291253 0.099 Uiso 1 1 calc R U . . .
H00F H 0.171929 0.517795 0.231094 0.099 Uiso 1 1 calc R U . . .
C00P C 0.3404(3) 0.4791(3) 0.4405(7) 0.0814(18) Uani 1 1 d . . . . .
H00P H 0.319961 0.512137 0.471065 0.098 Uiso 1 1 calc R U . . .
C00Q C 0.3745(3) 0.3505(3) 0.8023(6) 0.0792(19) Uani 1 1 d . . . . .
C00R C 0.1968(7) 0.5529(6) 0.7898(14) 0.065(3) Uani 0.553(8) 1 d D . P A 1
H00R H 0.226652 0.576213 0.754691 0.078 Uiso 0.553(8) 1 calc R U P A 1
C00S C 0.1707(3) 0.5259(3) 0.4181(7) 0.0792(18) Uani 1 1 d . . . . .
H00G H 0.137319 0.552332 0.436130 0.095 Uiso 1 1 calc R U . . .
H00I H 0.207476 0.549003 0.416794 0.095 Uiso 1 1 calc R U . . .
C00T C 0.2205(4) 0.1314(3) 0.5537(8) 0.090(2) Uani 1 1 d . . . . .
H00T H 0.196774 0.101451 0.587514 0.108 Uiso 1 1 calc R U . . .
C00U C 0.4032(3) 0.3812(4) 0.3448(8) 0.087(2) Uani 1 1 d . . . . .
H00U H 0.423778 0.348896 0.311603 0.104 Uiso 1 1 calc R U . . .
C00V C 0.3963(4) 0.4858(4) 0.3872(9) 0.097(2) Uani 1 1 d . . . . .
H00V H 0.413550 0.523671 0.382760 0.117 Uiso 1 1 calc R U . . .
C00W C 0.1028(7) 0.4864(7) 0.8822(15) 0.069(4) Uani 0.553(8) 1 d D . P A 1
C00X C 0.2719(4) 0.1159(3) 0.4886(8) 0.091(2) Uani 1 1 d . . . . .
H00X H 0.282215 0.075795 0.479679 0.109 Uiso 1 1 calc R U . . .
C00Y C 0.4267(3) 0.4373(4) 0.3408(10) 0.102(3) Uani 1 1 d . . . . .
H00Y H 0.464179 0.443124 0.305849 0.122 Uiso 1 1 calc R U . . .
C00Z C 0.1223(9) 0.5354(8) 0.9445(16) 0.076(4) Uani 0.553(8) 1 d D . P A 1
H00Z H 0.104136 0.546016 1.017334 0.091 Uiso 0.553(8) 1 calc R U P A 1
C010 C 0.3499(4) 0.2310(3) 0.7574(8) 0.092(2) Uani 1 1 d . . . . .
H01A H 0.350689 0.238312 0.671607 0.139 Uiso 1 1 calc R U . . .
H01B H 0.310343 0.238763 0.788031 0.139 Uiso 1 1 calc R U . . .
H01C H 0.360423 0.190060 0.773074 0.139 Uiso 1 1 calc R U . . .
O011 O 0.0564(5) 0.4529(4) 0.9197(9) 0.094(2) Uani 0.553(8) 1 d D . P A 1
C012 C 0.1691(7) 0.5692(7) 0.8991(15) 0.077(4) Uani 0.553(8) 1 d D . P A 1
H012 H 0.182192 0.602804 0.941226 0.093 Uiso 0.553(8) 1 calc R U P A 1
C014 C 0.4764(7) 0.3723(8) 0.9405(19) 0.202(8) Uani 1 1 d . . . . .
H01D H 0.500554 0.352114 0.881161 0.303 Uiso 1 1 calc R U . . .
H01E H 0.461177 0.343639 0.997685 0.303 Uiso 1 1 calc R U . . .
H01F H 0.500267 0.401507 0.982290 0.303 Uiso 1 1 calc R U . . .
C1 C 0.1230(9) 0.4658(11) 0.759(2) 0.065(3) Uani 0.447(8) 1 d D . P A 2
H1 H 0.108896 0.439990 0.699591 0.078 Uiso 0.447(8) 1 calc R U P A 2
C0 C 0.0913(11) 0.4707(12) 0.867(2) 0.077(4) Uani 0.447(8) 1 d D . P A 2
H0 H 0.060731 0.443420 0.881846 0.093 Uiso 0.447(8) 1 calc R U P A 2
C2 C 0.1031(11) 0.5144(9) 0.953(2) 0.076(4) Uani 0.447(8) 1 d D . P A 2
H2 H 0.079482 0.519210 1.021778 0.091 Uiso 0.447(8) 1 calc R U P A 2
C3 C 0.1518(11) 0.5500(9) 0.9299(18) 0.069(4) Uani 0.447(8) 1 d D . P A 2
C4 C 0.1873(9) 0.5408(8) 0.8279(17) 0.067(3) Uani 0.447(8) 1 d D . P A 2
H4 H 0.221184 0.564787 0.820126 0.080 Uiso 0.447(8) 1 calc R U P A 2
O0 O 0.1665(6) 0.5933(5) 1.0102(12) 0.094(2) Uani 0.447(8) 1 d D . P A 2
H0A H 0.185015 0.619979 0.975253 0.141 Uiso 0.447(8) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 C00Q 1.734(7) . ?
S001 C010 1.778(9) . ?
S002 C00Q 1.739(8) . ?
S002 C014 1.788(11) . ?
O003 C009 1.226(7) . ?
N004 C007 1.306(7) . ?
N004 C00E 1.386(7) . ?
N005 C008 1.463(7) . ?
N005 C00K 1.474(7) . ?
N005 C00M 1.473(9) . ?
N006 C00C 1.310(7) . ?
N006 C00F 1.388(9) . ?
C007 C008 1.522(7) . ?
C007 C00C 1.418(8) . ?
C008 C00A 1.546(9) . ?
C008 C00G 1.533(8) . ?
C009 C00A 1.524(8) . ?
C009 C00L 1.449(9) . ?
C00A H00A 0.9800 . ?
C00A C00B 1.539(7) . ?
C00B H00B 0.9800 . ?
C00B C00D 1.529(9) . ?
C00B C00K 1.519(8) . ?
C00C C00I 1.463(9) . ?
C00D C00H 1.36(2) . ?
C00D C00R 1.410(15) . ?
C00D C1 1.43(2) . ?
C00D C4 1.39(2) . ?
C00E C00F 1.416(9) . ?
C00E C00J 1.401(9) . ?
C00F C00N 1.414(8) . ?
C00G C00I 1.406(9) . ?
C00G C00P 1.395(9) . ?
C00H H00H 0.9300 . ?
C00H C00W 1.36(2) . ?
C00I C00U 1.395(9) . ?
C00J H00J 0.9300 . ?
C00J C00T 1.385(9) . ?
C00K H00K 0.9800 . ?
C00K C00S 1.528(9) . ?
C00L H00L 0.9300 . ?
C00L C00Q 1.348(9) . ?
C00M H00C 0.9700 . ?
C00M H00D 0.9700 . ?
C00M C00O 1.507(10) . ?
C00N H00N 0.9300 . ?
C00N C00X 1.365(12) . ?
C00O H00E 0.9700 . ?
C00O H00F 0.9700 . ?
C00O C00S 1.512(11) . ?
C00P H00P 0.9300 . ?
C00P C00V 1.388(11) . ?
C00R H00R 0.9300 . ?
C00R C012 1.40(2) . ?
C00S H00G 0.9700 . ?
C00S H00I 0.9700 . ?
C00T H00T 0.9300 . ?
C00T C00X 1.397(12) . ?
C00U H00U 0.9300 . ?
C00U C00Y 1.359(11) . ?
C00V H00V 0.9300 . ?
C00V C00Y 1.375(12) . ?
C00W C00Z 1.36(2) . ?
C00W O011 1.34(2) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C00Z C012 1.381(19) . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 0.9600 . ?
C012 H012 0.9300 . ?
C014 H01D 0.9600 . ?
C014 H01E 0.9600 . ?
C014 H01F 0.9600 . ?
C1 H1 0.9300 . ?
C1 C0 1.38(3) . ?
C0 H0 0.9300 . ?
C0 C2 1.39(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.37(2) . ?
C3 C4 1.39(2) . ?
C3 O0 1.35(2) . ?
C4 H4 0.9300 . ?
O0 H0A 0.8200 . ?

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
C00Q S001 C010 103.9(3) . . ?
C00Q S002 C014 104.0(6) . . ?
C007 N004 C00E 114.4(5) . . ?
C008 N005 C00K 111.2(4) . . ?
C008 N005 C00M 120.6(5) . . ?
C00M N005 C00K 109.3(5) . . ?
C00C N006 C00F 113.4(5) . . ?
N004 C007 C008 124.8(5) . . ?
N004 C007 C00C 123.5(5) . . ?
C00C C007 C008 111.5(5) . . ?
N005 C008 C007 111.3(5) . . ?
N005 C008 C00A 101.5(4) . . ?
N005 C008 C00G 116.3(5) . . ?
C007 C008 C00A 112.7(5) . . ?
C007 C008 C00G 100.3(4) . . ?
C00G C008 C00A 115.2(5) . . ?
O003 C009 C00A 121.4(5) . . ?
O003 C009 C00L 123.1(5) . . ?
C00L C009 C00A 115.5(5) . . ?
C008 C00A H00A 107.7 . . ?
C009 C00A C008 113.2(5) . . ?
C009 C00A H00A 107.7 . . ?
C009 C00A C00B 115.7(5) . . ?
C00B C00A C008 104.3(5) . . ?
C00B C00A H00A 107.7 . . ?
C00A C00B H00B 108.9 . . ?
C00D C00B C00A 112.6(5) . . ?
C00D C00B H00B 108.9 . . ?
C00K C00B C00A 102.5(4) . . ?
C00K C00B H00B 108.9 . . ?
C00K C00B C00D 114.7(5) . . ?
N006 C00C C007 124.7(6) . . ?
N006 C00C C00I 127.2(6) . . ?
C007 C00C C00I 108.1(5) . . ?
C00H C00D C00B 123.9(9) . . ?
C00H C00D C00R 123.4(10) . . ?
C00R C00D C00B 112.8(8) . . ?
C1 C00D C00B 116.9(10) . . ?
C4 C00D C00B 132.1(9) . . ?
C4 C00D C1 111.0(13) . . ?
N004 C00E C00F 121.7(6) . . ?
N004 C00E C00J 118.7(6) . . ?
C00J C00E C00F 119.6(5) . . ?
N006 C00F C00E 122.2(5) . . ?
N006 C00F C00N 118.7(6) . . ?
C00N C00F C00E 119.0(7) . . ?
C00I C00G C008 111.5(5) . . ?
C00P C00G C008 129.8(6) . . ?
C00P C00G C00I 118.8(6) . . ?
C00D C00H H00H 121.2 . . ?
C00D C00H C00W 117.6(15) . . ?
C00W C00H H00H 121.2 . . ?
C00G C00I C00C 108.4(5) . . ?
C00U C00I C00C 130.2(6) . . ?
C00U C00I C00G 121.3(6) . . ?
C00E C00J H00J 120.0 . . ?
C00T C00J C00E 119.9(7) . . ?
C00T C00J H00J 120.0 . . ?
N005 C00K C00B 106.5(4) . . ?
N005 C00K H00K 108.8 . . ?
N005 C00K C00S 104.8(5) . . ?
C00B C00K H00K 108.8 . . ?
C00B C00K C00S 118.6(5) . . ?
C00S C00K H00K 108.8 . . ?
C009 C00L H00L 117.1 . . ?
C00Q C00L C009 125.8(6) . . ?
C00Q C00L H00L 117.1 . . ?
N005 C00M H00C 110.9 . . ?
N005 C00M H00D 110.9 . . ?
N005 C00M C00O 104.3(6) . . ?
H00C C00M H00D 108.9 . . ?
C00O C00M H00C 110.9 . . ?
C00O C00M H00D 110.9 . . ?
C00F C00N H00N 119.9 . . ?
C00X C00N C00F 120.3(7) . . ?
C00X C00N H00N 119.9 . . ?
C00M C00O H00E 111.1 . . ?
C00M C00O H00F 111.1 . . ?
C00M C00O C00S 103.3(6) . . ?
H00E C00O H00F 109.1 . . ?
C00S C00O H00E 111.1 . . ?
C00S C00O H00F 111.1 . . ?
C00G C00P H00P 120.5 . . ?
C00V C00P C00G 118.9(7) . . ?
C00V C00P H00P 120.5 . . ?
S001 C00Q S002 115.4(4) . . ?
C00L C00Q S001 124.2(6) . . ?
C00L C00Q S002 120.4(6) . . ?
C00D C00R H00R 121.9 . . ?
C012 C00R C00D 116.1(12) . . ?
C012 C00R H00R 121.9 . . ?
C00K C00S H00G 111.4 . . ?
C00K C00S H00I 111.4 . . ?
C00O C00S C00K 101.9(5) . . ?
C00O C00S H00G 111.4 . . ?
C00O C00S H00I 111.4 . . ?
H00G C00S H00I 109.3 . . ?
C00J C00T H00T 119.8 . . ?
C00J C00T C00X 120.3(7) . . ?
C00X C00T H00T 119.8 . . ?
C00I C00U H00U 120.8 . . ?
C00Y C00U C00I 118.4(8) . . ?
C00Y C00U H00U 120.8 . . ?
C00P C00V H00V 119.5 . . ?
C00Y C00V C00P 121.1(7) . . ?
C00Y C00V H00V 119.5 . . ?
C00H C00W C00Z 122.4(16) . . ?
O011 C00W C00H 115.0(14) . . ?
O011 C00W C00Z 122.5(13) . . ?
C00N C00X C00T 120.8(6) . . ?
C00N C00X H00X 119.6 . . ?
C00T C00X H00X 119.6 . . ?
C00U C00Y C00V 121.5(8) . . ?
C00U C00Y H00Y 119.2 . . ?
C00V C00Y H00Y 119.2 . . ?
C00W C00Z H00Z 120.1 . . ?
C00W C00Z C012 119.8(12) . . ?
C012 C00Z H00Z 120.1 . . ?
S001 C010 H01A 109.5 . . ?
S001 C010 H01B 109.5 . . ?
S001 C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00R C012 H012 119.9 . . ?
C00Z C012 C00R 120.2(14) . . ?
C00Z C012 H012 119.9 . . ?
S002 C014 H01D 109.5 . . ?
S002 C014 H01E 109.5 . . ?
S002 C014 H01F 109.5 . . ?
H01D C014 H01E 109.5 . . ?
H01D C014 H01F 109.5 . . ?
H01E C014 H01F 109.5 . . ?
C00D C1 H1 118.7 . . ?
C0 C1 C00D 122.6(17) . . ?
C0 C1 H1 118.7 . . ?
C1 C0 H0 118.5 . . ?
C1 C0 C2 123(2) . . ?
C2 C0 H0 118.5 . . ?
C0 C2 H2 122.2 . . ?
C3 C2 C0 115.5(18) . . ?
C3 C2 H2 122.2 . . ?
C2 C3 C4 121(2) . . ?
O0 C3 C2 119.1(18) . . ?
O0 C3 C4 120(2) . . ?
C00D C4 H4 117.0 . . ?
C3 C4 C00D 126.0(17) . . ?
C3 C4 H4 117.0 . . ?
C3 O0 H0A 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O003 C009 C00A C008 112.2(7) . . . . ?
O003 C009 C00A C00B -8.2(9) . . . . ?
O003 C009 C00L C00Q -2.6(11) . . . . ?
N004 C007 C008 N005 -64.9(8) . . . . ?
N004 C007 C008 C00A 48.4(7) . . . . ?
N004 C007 C008 C00G 171.5(5) . . . . ?
N004 C007 C00C N006 2.9(9) . . . . ?
N004 C007 C00C C00I -173.9(5) . . . . ?
N004 C00E C00F N006 3.1(9) . . . . ?
N004 C00E C00F C00N 179.3(5) . . . . ?
N004 C00E C00J C00T -179.5(6) . . . . ?
N005 C008 C00A C009 -162.8(5) . . . . ?
N005 C008 C00A C00B -36.1(6) . . . . ?
N005 C008 C00G C00I -115.1(6) . . . . ?
N005 C008 C00G C00P 64.9(9) . . . . ?
N005 C00K C00S C00O 31.7(6) . . . . ?
N005 C00M C00O C00S 34.2(7) . . . . ?
N006 C00C C00I C00G -174.8(6) . . . . ?
N006 C00C C00I C00U 1.2(11) . . . . ?
N006 C00F C00N C00X 175.8(6) . . . . ?
C007 N004 C00E C00F -2.0(8) . . . . ?
C007 N004 C00E C00J 176.3(6) . . . . ?
C007 C008 C00A C009 78.1(6) . . . . ?
C007 C008 C00A C00B -155.2(4) . . . . ?
C007 C008 C00G C00I 5.0(7) . . . . ?
C007 C008 C00G C00P -175.0(7) . . . . ?
C007 C00C C00I C00G 1.9(7) . . . . ?
C007 C00C C00I C00U 177.9(7) . . . . ?
C008 N005 C00K C00B -2.1(6) . . . . ?
C008 N005 C00K C00S 124.4(6) . . . . ?
C008 N005 C00M C00O -144.9(6) . . . . ?
C008 C007 C00C N006 178.3(5) . . . . ?
C008 C007 C00C C00I 1.5(7) . . . . ?
C008 C00A C00B C00D 158.8(5) . . . . ?
C008 C00A C00B C00K 35.1(6) . . . . ?
C008 C00G C00I C00C -4.5(7) . . . . ?
C008 C00G C00I C00U 179.0(6) . . . . ?
C008 C00G C00P C00V 179.8(7) . . . . ?
C009 C00A C00B C00D -76.1(7) . . . . ?
C009 C00A C00B C00K 160.2(5) . . . . ?
C009 C00L C00Q S001 -179.7(5) . . . . ?
C009 C00L C00Q S002 1.8(10) . . . . ?
C00A C008 C00G C00I 126.3(6) . . . . ?
C00A C008 C00G C00P -53.7(9) . . . . ?
C00A C009 C00L C00Q 178.6(6) . . . . ?
C00A C00B C00D C00H -59.1(11) . . . . ?
C00A C00B C00D C00R 120.0(8) . . . . ?
C00A C00B C00D C1 -71.4(13) . . . . ?
C00A C00B C00D C4 106.8(12) . . . . ?
C00A C00B C00K N005 -20.7(6) . . . . ?
C00A C00B C00K C00S -138.4(6) . . . . ?
C00B C00D C00H C00W -178.2(11) . . . . ?
C00B C00D C00R C012 -176.1(11) . . . . ?
C00B C00D C1 C0 171(2) . . . . ?
C00B C00D C4 C3 -177.7(13) . . . . ?
C00B C00K C00S C00O 150.4(6) . . . . ?
C00C N006 C00F C00E -1.1(8) . . . . ?
C00C N006 C00F C00N -177.3(6) . . . . ?
C00C C007 C008 N005 119.8(5) . . . . ?
C00C C007 C008 C00A -126.8(5) . . . . ?
C00C C007 C008 C00G -3.8(6) . . . . ?
C00C C00I C00U C00Y -173.9(8) . . . . ?
C00D C00B C00K N005 -143.0(5) . . . . ?
C00D C00B C00K C00S 99.3(6) . . . . ?
C00D C00H C00W C00Z -8(3) . . . . ?
C00D C00H C00W O011 176.5(13) . . . . ?
C00D C00R C012 C00Z -4(2) . . . . ?
C00D C1 C0 C2 10(4) . . . . ?
C00E N004 C007 C008 -175.5(5) . . . . ?
C00E N004 C007 C00C -0.8(8) . . . . ?
C00E C00F C00N C00X -0.5(10) . . . . ?
C00E C00J C00T C00X 0.8(11) . . . . ?
C00F N006 C00C C007 -1.7(8) . . . . ?
C00F N006 C00C C00I 174.5(6) . . . . ?
C00F C00E C00J C00T -1.2(10) . . . . ?
C00F C00N C00X C00T 0.2(12) . . . . ?
C00G C008 C00A C009 -36.3(7) . . . . ?
C00G C008 C00A C00B 90.4(5) . . . . ?
C00G C00I C00U C00Y 1.7(12) . . . . ?
C00G C00P C00V C00Y 0.5(13) . . . . ?
C00H C00D C00R C012 3.0(15) . . . . ?
C00H C00W C00Z C012 7(3) . . . . ?
C00I C00G C00P C00V -0.1(11) . . . . ?
C00I C00U C00Y C00V -1.3(14) . . . . ?
C00J C00E C00F N006 -175.1(6) . . . . ?
C00J C00E C00F C00N 1.1(9) . . . . ?
C00J C00T C00X C00N -0.3(12) . . . . ?
C00K N005 C008 C007 143.9(5) . . . . ?
C00K N005 C008 C00A 23.8(6) . . . . ?
C00K N005 C008 C00G -102.1(6) . . . . ?
C00K N005 C00M C00O -14.2(7) . . . . ?
C00K C00B C00D C00H 57.6(11) . . . . ?
C00K C00B C00D C00R -123.3(8) . . . . ?
C00K C00B C00D C1 45.3(13) . . . . ?
C00K C00B C00D C4 -136.6(11) . . . . ?
C00L C009 C00A C008 -68.9(7) . . . . ?
C00L C009 C00A C00B 170.7(6) . . . . ?
C00M N005 C008 C007 -86.2(7) . . . . ?
C00M N005 C008 C00A 153.6(5) . . . . ?
C00M N005 C008 C00G 27.8(8) . . . . ?
C00M N005 C00K C00B -137.6(6) . . . . ?
C00M N005 C00K C00S -11.1(7) . . . . ?
C00M C00O C00S C00K -40.5(7) . . . . ?
C00P C00G C00I C00C 175.5(6) . . . . ?
C00P C00G C00I C00U -1.0(10) . . . . ?
C00P C00V C00Y C00U 0.2(15) . . . . ?
C00R C00D C00H C00W 2.8(18) . . . . ?
C00W C00Z C012 C00R -1(3) . . . . ?
C010 S001 C00Q S002 178.4(4) . . . . ?
C010 S001 C00Q C00L -0.2(7) . . . . ?
O011 C00W C00Z C012 -177.8(15) . . . . ?
C014 S002 C00Q S001 1.8(9) . . . . ?
C014 S002 C00Q C00L -179.6(9) . . . . ?
C1 C00D C4 C3 1(2) . . . . ?
C1 C0 C2 C3 -5(4) . . . . ?
C0 C2 C3 C4 -2(4) . . . . ?
C0 C2 C3 O0 -179.5(19) . . . . ?
C2 C3 C4 C00D 4(3) . . . . ?
C4 C00D C1 C0 -7(3) . . . . ?
O0 C3 C4 C00D -178.2(15) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 14 electrons were 
found in a volume of 66Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.2[H2O] per Asymmetric Unit 
which account for 16 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.250 33.0 7.3 '0.8 water'
2 0.500 0.000 0.750 33.0 7.3 '0.8 water'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
