# Supplementary Information (SI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_AI322
_database_code_depnum_ccdc_archive 'CCDC 2444241'
loop_
_audit_author_name
_audit_author_address
'Aijaz Dar'
;University of Kashmir
India
;
_audit_update_record             
;
2025-04-16 deposited with the CCDC.	2025-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H14 As N O4'
_chemical_formula_sum            'C17 H14 As N O4'
_chemical_formula_weight         371.21

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'
As As 0.0499 2.0058 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.5840(11)
_cell_length_b                   9.4113(9)
_cell_length_c                   14.1627(13)
_cell_angle_alpha                90
_cell_angle_beta                 105.590(3)
_cell_angle_gamma                90
_cell_volume                     1487.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3242
_cell_measurement_theta_min      2.2212
_cell_measurement_theta_max      28.0021

_exptl_crystal_description       blocks
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   0.9000
_exptl_transmission_factor_max   1.0000
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    2.306
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            67859
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.024
_diffrn_reflns_theta_max         28.346
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3719
_reflns_number_gt                3242
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0207P)²+1.9178P] 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         3719
_refine_ls_number_parameters     220
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0258
_refine_ls_wR_factor_ref         0.0584
_refine_ls_wR_factor_gt          0.0548
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      0.986
_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
As1 As 0.03963(2) 0.16080(2) 0.42121(2) 0.01710(6) Uani 1 1 d . . . . .
O2 O 0.14224(12) 0.24240(16) 0.37218(11) 0.0243(3) Uani 1 1 d . . . . .
O1 O -0.00259(12) 0.00606(14) 0.36645(9) 0.0244(3) Uani 1 1 d . . . . .
O3 O 0.11774(12) 0.14905(16) 0.54098(10) 0.0250(3) Uani 1 1 d . . . . .
O4 O -0.57997(14) 0.67213(17) 0.30715(10) 0.0328(3) Uani 1 1 d . . . . .
N1 N -0.38297(14) 0.55099(18) 0.40510(12) 0.0217(3) Uani 1 1 d . . . . .
C1 C -0.09332(15) 0.28217(19) 0.41362(13) 0.0166(3) Uani 1 1 d . . . . .
C4 C -0.28315(16) 0.46235(19) 0.40963(13) 0.0195(4) Uani 1 1 d . . . . .
C8 C -0.49707(16) 0.7153(2) 0.47580(13) 0.0201(4) Uani 1 1 d . . . . .
C7 C -0.40099(17) 0.6252(2) 0.47980(14) 0.0216(4) Uani 1 1 d . . . . .
H7 H -0.343051 0.615647 0.541279 0.026 Uiso 1 1 calc R U . . .
C13 C -0.60295(18) 0.9720(2) 0.63872(15) 0.0265(4) Uani 1 1 d . . . . .
H13 H -0.661262 1.044908 0.632184 0.032 Uiso 1 1 calc R U . . .
C2 C -0.18814(17) 0.2913(2) 0.32931(13) 0.0222(4) Uani 1 1 d . . . . .
H2 H -0.188056 0.235206 0.273580 0.027 Uiso 1 1 calc R U . . .
C11 C -0.67074(16) 0.9286(2) 0.46018(14) 0.0238(4) Uani 1 1 d . . . . .
H11 H -0.727364 1.003364 0.454352 0.029 Uiso 1 1 calc R U . . .
C12 C -0.59302(16) 0.8972(2) 0.55502(13) 0.0206(4) Uani 1 1 d . . . . .
C17 C -0.50594(16) 0.7894(2) 0.56408(13) 0.0203(4) Uani 1 1 d . . . . .
C6 C -0.09431(17) 0.3626(2) 0.49530(14) 0.0239(4) Uani 1 1 d . . . . .
H6 H -0.029387 0.355758 0.552731 0.029 Uiso 1 1 calc R U . . .
C9 C -0.58212(17) 0.7441(2) 0.38336(13) 0.0226(4) Uani 1 1 d . . . . .
C10 C -0.66681(17) 0.8565(2) 0.37884(14) 0.0246(4) Uani 1 1 d . . . . .
H10 H -0.720931 0.880636 0.317701 0.030 Uiso 1 1 calc R U . . .
C3 C -0.28266(17) 0.3826(2) 0.32693(13) 0.0235(4) Uani 1 1 d . . . . .
H3 H -0.346894 0.390727 0.269113 0.028 Uiso 1 1 calc R U . . .
C16 C -0.43355(18) 0.7576(2) 0.65820(14) 0.0287(4) Uani 1 1 d . . . . .
H16 H -0.376081 0.683446 0.666251 0.034 Uiso 1 1 calc R U . . .
C5 C -0.18875(18) 0.4526(2) 0.49401(14) 0.0264(4) Uani 1 1 d . . . . .
H5 H -0.189208 0.507431 0.550244 0.032 Uiso 1 1 calc R U . . .
C15 C -0.4443(2) 0.8321(3) 0.73924(15) 0.0353(5) Uani 1 1 d . . . . .
H15 H -0.393635 0.809593 0.802147 0.042 Uiso 1 1 calc R U . . .
C14 C -0.5291(2) 0.9403(3) 0.72965(15) 0.0337(5) Uani 1 1 d . . . . .
H14 H -0.535728 0.991803 0.785678 0.040 Uiso 1 1 calc R U . . .
H3A H 0.080(3) 0.093(4) 0.576(2) 0.073(10) Uiso 1 1 d . . . . .
H2A H 0.126(2) 0.224(3) 0.319(2) 0.046(8) Uiso 1 1 d . . . . .
H1N H -0.431(2) 0.558(2) 0.3498(17) 0.026(6) Uiso 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
As1 O1 1.6607(13) . ?
As1 O3 1.6980(13) . ?
As1 O2 1.7113(14) . ?
As1 C1 1.8971(17) . ?
O2 H2A 0.75(3) . ?
O3 H3A 0.91(3) . ?
O4 C9 1.280(2) . ?
N1 C7 1.330(2) . ?
N1 C4 1.413(2) . ?
N1 H1N 0.83(2) . ?
C1 C6 1.385(3) . ?
C1 C2 1.391(2) . ?
C4 C5 1.389(3) . ?
C4 C3 1.393(3) . ?
C8 C7 1.388(3) . ?
C8 C9 1.437(2) . ?
C8 C17 1.459(3) . ?
C7 H7 0.9500 . ?
C13 C14 1.373(3) . ?
C13 C12 1.409(3) . ?
C13 H13 0.9500 . ?
C2 C3 1.385(3) . ?
C2 H2 0.9500 . ?
C11 C10 1.348(3) . ?
C11 C12 1.433(3) . ?
C11 H11 0.9500 . ?
C12 C17 1.412(3) . ?
C17 C16 1.403(3) . ?
C6 C5 1.380(3) . ?
C6 H6 0.9500 . ?
C9 C10 1.433(3) . ?
C10 H10 0.9500 . ?
C3 H3 0.9500 . ?
C16 C15 1.379(3) . ?
C16 H16 0.9500 . ?
C5 H5 0.9500 . ?
C15 C14 1.396(3) . ?
C15 H15 0.9500 . ?
C14 H14 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 As1 O3 114.86(7) . . ?
O1 As1 O2 110.71(7) . . ?
O3 As1 O2 101.12(7) . . ?
O1 As1 C1 111.64(7) . . ?
O3 As1 C1 107.60(7) . . ?
O2 As1 C1 110.40(7) . . ?
As1 O2 H2A 107(2) . . ?
As1 O3 H3A 112(2) . . ?
C7 N1 C4 125.11(17) . . ?
C7 N1 H1N 119.9(16) . . ?
C4 N1 H1N 114.9(16) . . ?
C6 C1 C2 120.07(16) . . ?
C6 C1 As1 118.07(13) . . ?
C2 C1 As1 121.86(13) . . ?
C5 C4 C3 120.52(17) . . ?
C5 C4 N1 121.55(17) . . ?
C3 C4 N1 117.92(17) . . ?
C7 C8 C9 119.88(17) . . ?
C7 C8 C17 119.82(16) . . ?
C9 C8 C17 120.12(16) . . ?
N1 C7 C8 125.71(17) . . ?
N1 C7 H7 117.1 . . ?
C8 C7 H7 117.1 . . ?
C14 C13 C12 120.63(18) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C3 C2 C1 119.75(17) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C10 C11 C12 122.70(18) . . ?
C10 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
C13 C12 C17 120.00(17) . . ?
C13 C12 C11 120.86(17) . . ?
C17 C12 C11 119.14(17) . . ?
C16 C17 C12 117.99(17) . . ?
C16 C17 C8 123.41(17) . . ?
C12 C17 C8 118.60(16) . . ?
C5 C6 C1 120.59(17) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
O4 C9 C10 121.42(17) . . ?
O4 C9 C8 120.31(17) . . ?
C10 C9 C8 118.26(17) . . ?
C11 C10 C9 120.90(17) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C2 C3 C4 119.72(17) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C15 C16 C17 121.17(19) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C6 C5 C4 119.33(17) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C16 C15 C14 120.59(19) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C13 C14 C15 119.58(19) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?

_refine_diff_density_max         0.337
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_AI318
_database_code_depnum_ccdc_archive 'CCDC 2444242'
loop_
_audit_author_name
_audit_author_address
'Aijaz Dar'
;University of Kashmir
India
;
_audit_update_record             
;
2025-04-16 deposited with the CCDC.	2025-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H14 As N O4'
_chemical_formula_sum            'C17 H14 As N O4'
_chemical_formula_weight         371.21

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'
As As 0.0499 2.0058 '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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.570(13)
_cell_length_b                   7.045(5)
_cell_length_c                   27.48(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.94(2)
_cell_angle_gamma                90
_cell_volume                     2969(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    149(2)
_cell_measurement_reflns_used    3524
_cell_measurement_theta_min      2.3760
_cell_measurement_theta_max      24.5640

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   0.9000
_exptl_transmission_factor_max   1.0000
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    2.310
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      149(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33492
_diffrn_reflns_av_unetI/netI     0.0815
_diffrn_reflns_av_R_equivalents  0.1312
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.172
_diffrn_reflns_theta_max         24.988
_diffrn_reflns_theta_full        24.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             5167
_reflns_number_gt                3524
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0430P)²+124.7158P] 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         5167
_refine_ls_number_parameters     416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1392
_refine_ls_R_factor_gt           0.1026
_refine_ls_wR_factor_ref         0.2796
_refine_ls_wR_factor_gt          0.2598
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_restrained_S_all      1.140
_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
As1 As 0.30159(9) 0.27852(19) 0.28802(5) 0.0195(4) Uani 1 1 d . . . . .
As2 As 0.22733(9) 0.77677(19) 0.35647(5) 0.0211(4) Uani 1 1 d . . . . .
O1 O 0.2592(7) 0.0927(13) 0.2513(4) 0.030(2) Uani 1 1 d . . . . .
H1A H 0.276530 -0.010207 0.265056 0.045 Uiso 1 1 calc R U . . .
O2 O 0.2549(6) 0.4672(13) 0.2549(3) 0.024(2) Uani 1 1 d . . . . .
H2A H 0.269753 0.567995 0.270392 0.037 Uiso 1 1 calc R U . . .
O3 O 0.2699(7) 0.2679(14) 0.3423(3) 0.029(2) Uani 1 1 d . . . . .
O4 O 0.2673(6) 0.4346(15) 0.1518(4) 0.030(2) Uani 1 1 d . . . . .
H4A H 0.301643 0.413186 0.178324 0.046 Uiso 1 1 calc R U . . .
O5 O 0.2284(6) 0.5881(15) 0.4891(4) 0.032(2) Uani 1 1 d . . . . .
H5A H 0.201884 0.623706 0.461411 0.047 Uiso 1 1 calc R U . . .
O6 O 0.2696(6) 0.7803(14) 0.3046(3) 0.028(2) Uani 1 1 d . . . . .
O7 O 0.2712(6) 0.9550(13) 0.3950(4) 0.028(2) Uani 1 1 d . . . . .
H7A H 0.260053 1.060085 0.380838 0.042 Uiso 1 1 calc R U . . .
O8 O 0.2600(7) 0.5807(14) 0.3911(3) 0.031(2) Uani 1 1 d . . . . .
H8A H 0.267028 0.489833 0.372344 0.046 Uiso 1 1 calc R U . . .
C7 C 0.4424(9) 0.2926(18) 0.1665(4) 0.018(3) Uani 1 1 d . . . . .
H7 H 0.500269 0.246125 0.168939 0.022 Uiso 1 1 calc R U . . .
N2 N 0.4115(7) 0.3250(14) 0.2071(4) 0.018(2) Uani 1 1 d . . . . .
C25 C 0.0925(9) 0.6881(18) 0.5129(5) 0.018(3) Uani 1 1 d . . . . .
N4 N 0.0966(7) 0.7364(16) 0.4265(4) 0.023(2) Uani 1 1 d . . . . .
C16 C 0.5028(11) 0.245(3) -0.0118(6) 0.043(4) Uani 1 1 d . . . . .
H16 H 0.526769 0.223709 -0.040877 0.051 Uiso 1 1 calc R U . . .
C17 C 0.4193(11) 0.307(2) -0.0156(5) 0.037(4) Uani 1 1 d . . . . .
H17 H 0.385514 0.331549 -0.047176 0.044 Uiso 1 1 calc R U . . .
C12 C 0.3826(9) 0.3353(19) 0.0277(5) 0.025(3) Uani 1 1 d . . . . .
C13 C 0.4338(10) 0.2917(18) 0.0746(5) 0.023(3) Uani 1 1 d . . . . .
C8 C 0.3931(9) 0.3241(19) 0.1194(5) 0.023(3) Uani 1 1 d . . . . .
C6 C 0.4652(8) 0.3059(16) 0.2541(4) 0.015(3) Uani 1 1 d . . . . .
C1 C 0.4245(8) 0.2866(19) 0.2951(5) 0.023(3) Uani 1 1 d . . . . .
C2 C 0.4711(9) 0.2768(18) 0.3440(4) 0.021(3) Uani 1 1 d . . . . .
H2 H 0.442685 0.265250 0.371771 0.025 Uiso 1 1 calc R U . . .
C3 C 0.5625(9) 0.2855(19) 0.3486(5) 0.023(3) Uani 1 1 d . . . . .
H3 H 0.595814 0.277013 0.380964 0.028 Uiso 1 1 calc R U . . .
C15 C 0.5534(10) 0.211(2) 0.0342(5) 0.031(3) Uani 1 1 d . . . . .
H15 H 0.612636 0.174063 0.036230 0.037 Uiso 1 1 calc R U . . .
C14 C 0.5187(9) 0.231(2) 0.0770(5) 0.030(3) Uani 1 1 d . . . . .
H14 H 0.553410 0.202318 0.108124 0.036 Uiso 1 1 calc R U . . .
C4 C 0.6063(9) 0.3051(19) 0.3107(5) 0.023(3) Uani 1 1 d . . . . .
H4 H 0.668177 0.307152 0.316215 0.027 Uiso 1 1 calc R U . . .
C5 C 0.5571(9) 0.3224(19) 0.2623(5) 0.024(3) Uani 1 1 d . . . . .
H5 H 0.586277 0.345270 0.235229 0.029 Uiso 1 1 calc R U . . .
C9 C 0.3081(9) 0.391(2) 0.1122(5) 0.033(4) Uani 1 1 d . . . . .
C10 C 0.2601(9) 0.440(2) 0.0654(5) 0.024(3) Uani 1 1 d . . . . .
H10 H 0.203812 0.495244 0.062427 0.029 Uiso 1 1 calc R U . . .
C11 C 0.2965(10) 0.406(2) 0.0248(6) 0.032(3) Uani 1 1 d . . . . .
H11 H 0.262987 0.430880 -0.006858 0.038 Uiso 1 1 calc R U . . .
C33 C -0.0546(10) 0.709(2) 0.6320(6) 0.032(3) Uani 1 1 d . . . . .
H33 H -0.086842 0.714189 0.658337 0.039 Uiso 1 1 calc R U . . .
C34 C 0.0303(11) 0.651(2) 0.6396(6) 0.034(4) Uani 1 1 d . . . . .
H34 H 0.056993 0.613598 0.671900 0.040 Uiso 1 1 calc R U . . .
C29 C 0.0793(9) 0.646(2) 0.6015(5) 0.023(3) Uani 1 1 d . . . . .
C30 C 0.0424(9) 0.6981(18) 0.5531(5) 0.021(3) Uani 1 1 d . . . . .
C24 C 0.0550(9) 0.7463(19) 0.4638(5) 0.025(3) Uani 1 1 d . . . . .
H24 H -0.002908 0.794300 0.458197 0.030 Uiso 1 1 calc R U . . .
C19 C 0.0537(9) 0.786(2) 0.3792(5) 0.022(3) Uani 1 1 d . . . . .
C20 C -0.0357(9) 0.822(2) 0.3648(5) 0.028(3) Uani 1 1 d . . . . .
H20 H -0.072408 0.813046 0.388947 0.034 Uiso 1 1 calc R U . . .
C21 C -0.0715(11) 0.869(2) 0.3185(6) 0.040(4) Uani 1 1 d . . . . .
H21 H -0.132097 0.896204 0.310770 0.048 Uiso 1 1 calc R U . . .
C22 C -0.0210(10) 0.879(2) 0.2816(6) 0.036(4) Uani 1 1 d . . . . .
H22 H -0.046734 0.908647 0.248586 0.044 Uiso 1 1 calc R U . . .
C32 C -0.0929(9) 0.761(2) 0.5834(5) 0.027(3) Uani 1 1 d . . . . .
H32 H -0.152516 0.798070 0.576929 0.033 Uiso 1 1 calc R U . . .
C31 C -0.0466(9) 0.7603(19) 0.5455(5) 0.023(3) Uani 1 1 d . . . . .
H31 H -0.073699 0.801397 0.513632 0.028 Uiso 1 1 calc R U . . .
C28 C 0.1665(10) 0.572(2) 0.6083(5) 0.029(3) Uani 1 1 d . . . . .
H28 H 0.192260 0.531709 0.640557 0.035 Uiso 1 1 calc R U . . .
C27 C 0.2134(10) 0.556(2) 0.5726(5) 0.026(3) Uani 1 1 d . . . . .
H27 H 0.271083 0.507639 0.579654 0.032 Uiso 1 1 calc R U . . .
C26 C 0.1767(9) 0.614(2) 0.5234(5) 0.028(3) Uani 1 1 d . . . . .
C18 C 0.1058(8) 0.801(2) 0.3422(5) 0.024(3) Uani 1 1 d . . . . .
C23 C 0.0683(10) 0.845(2) 0.2940(5) 0.029(3) Uani 1 1 d . . . . .
H23 H 0.103849 0.852537 0.269246 0.035 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
As1 O3 1.652(8) . ?
As1 O2 1.702(9) . ?
As1 O1 1.714(9) . ?
As1 C1 1.892(13) . ?
As2 O6 1.670(9) . ?
As2 O8 1.705(9) . ?
As2 O7 1.707(9) . ?
As2 C18 1.873(13) . ?
O1 H1A 0.8400 . ?
O2 H2A 0.8400 . ?
O4 C9 1.384(17) . ?
O4 H4A 0.8400 . ?
O5 C26 1.353(17) . ?
O5 H5A 0.8400 . ?
O7 H7A 0.8400 . ?
O8 H8A 0.8400 . ?
C7 N2 1.309(16) . ?
C7 C8 1.403(18) . ?
C7 H7 0.9500 . ?
N2 C6 1.420(15) . ?
C25 C26 1.395(19) . ?
C25 C24 1.435(19) . ?
C25 C30 1.460(17) . ?
N4 C24 1.307(17) . ?
N4 C19 1.400(16) . ?
C16 C17 1.36(2) . ?
C16 C15 1.39(2) . ?
C16 H16 0.9500 . ?
C17 C12 1.42(2) . ?
C17 H17 0.9500 . ?
C12 C11 1.42(2) . ?
C12 C13 1.426(19) . ?
C13 C14 1.38(2) . ?
C13 C8 1.495(18) . ?
C8 C9 1.39(2) . ?
C6 C1 1.390(18) . ?
C6 C5 1.415(18) . ?
C1 C2 1.414(18) . ?
C2 C3 1.408(19) . ?
C2 H2 0.9500 . ?
C3 C4 1.346(18) . ?
C3 H3 0.9500 . ?
C15 C14 1.385(19) . ?
C15 H15 0.9500 . ?
C14 H14 0.9500 . ?
C4 C5 1.421(19) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C9 C10 1.414(19) . ?
C10 C11 1.36(2) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C33 C34 1.36(2) . ?
C33 C32 1.41(2) . ?
C33 H33 0.9500 . ?
C34 C29 1.40(2) . ?
C34 H34 0.9500 . ?
C29 C30 1.402(18) . ?
C29 C28 1.44(2) . ?
C30 C31 1.433(19) . ?
C24 H24 0.9500 . ?
C19 C20 1.403(19) . ?
C19 C18 1.410(18) . ?
C20 C21 1.34(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.39(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.39(2) . ?
C22 H22 0.9500 . ?
C32 C31 1.365(18) . ?
C32 H32 0.9500 . ?
C31 H31 0.9500 . ?
C28 C27 1.32(2) . ?
C28 H28 0.9500 . ?
C27 C26 1.432(19) . ?
C27 H27 0.9500 . ?
C18 C23 1.386(19) . ?
C23 H23 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 As1 O2 110.7(5) . . ?
O3 As1 O1 110.6(5) . . ?
O2 As1 O1 101.3(5) . . ?
O3 As1 C1 111.3(6) . . ?
O2 As1 C1 111.3(5) . . ?
O1 As1 C1 111.3(5) . . ?
O6 As2 O8 111.4(5) . . ?
O6 As2 O7 110.1(5) . . ?
O8 As2 O7 101.6(5) . . ?
O6 As2 C18 110.6(5) . . ?
O8 As2 C18 112.7(6) . . ?
O7 As2 C18 110.1(5) . . ?
As1 O1 H1A 109.5 . . ?
As1 O2 H2A 109.5 . . ?
C9 O4 H4A 109.5 . . ?
C26 O5 H5A 109.5 . . ?
As2 O7 H7A 109.5 . . ?
As2 O8 H8A 109.5 . . ?
N2 C7 C8 122.4(13) . . ?
N2 C7 H7 118.8 . . ?
C8 C7 H7 118.8 . . ?
C7 N2 C6 121.0(11) . . ?
C26 C25 C24 121.2(12) . . ?
C26 C25 C30 117.9(12) . . ?
C24 C25 C30 120.9(12) . . ?
C24 N4 C19 119.6(12) . . ?
C17 C16 C15 120.7(14) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C12 119.9(14) . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
C11 C12 C17 120.9(13) . . ?
C11 C12 C13 120.1(13) . . ?
C17 C12 C13 118.9(13) . . ?
C14 C13 C12 119.4(13) . . ?
C14 C13 C8 123.1(12) . . ?
C12 C13 C8 117.4(13) . . ?
C9 C8 C7 122.8(13) . . ?
C9 C8 C13 117.7(12) . . ?
C7 C8 C13 119.5(12) . . ?
C1 C6 C5 118.0(12) . . ?
C1 C6 N2 117.9(12) . . ?
C5 C6 N2 123.9(11) . . ?
C6 C1 C2 122.9(12) . . ?
C6 C1 As1 121.0(11) . . ?
C2 C1 As1 116.1(10) . . ?
C3 C2 C1 115.4(12) . . ?
C3 C2 H2 122.3 . . ?
C1 C2 H2 122.3 . . ?
C4 C3 C2 124.9(13) . . ?
C4 C3 H3 117.5 . . ?
C2 C3 H3 117.5 . . ?
C14 C15 C16 120.9(14) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C13 C14 C15 120.1(13) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C3 C4 C5 118.1(13) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
C6 C5 C4 120.5(12) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
O4 C9 C8 121.3(12) . . ?
O4 C9 C10 114.8(12) . . ?
C8 C9 C10 123.6(13) . . ?
C11 C10 C9 118.4(14) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C10 C11 C12 122.6(14) . . ?
C10 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
C34 C33 C32 117.6(14) . . ?
C34 C33 H33 121.2 . . ?
C32 C33 H33 121.2 . . ?
C33 C34 C29 122.1(15) . . ?
C33 C34 H34 118.9 . . ?
C29 C34 H34 118.9 . . ?
C34 C29 C30 121.1(13) . . ?
C34 C29 C28 122.5(13) . . ?
C30 C29 C28 116.2(12) . . ?
C29 C30 C31 116.5(12) . . ?
C29 C30 C25 121.3(12) . . ?
C31 C30 C25 122.2(12) . . ?
N4 C24 C25 123.1(13) . . ?
N4 C24 H24 118.5 . . ?
C25 C24 H24 118.5 . . ?
N4 C19 C20 126.7(12) . . ?
N4 C19 C18 116.6(12) . . ?
C20 C19 C18 116.7(12) . . ?
C21 C20 C19 122.8(14) . . ?
C21 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
C20 C21 C22 120.7(15) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C21 C22 C23 118.7(14) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C31 C32 C33 121.8(13) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
C32 C31 C30 121.0(12) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C27 C28 C29 124.2(13) . . ?
C27 C28 H28 117.9 . . ?
C29 C28 H28 117.9 . . ?
C28 C27 C26 119.7(14) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
O5 C26 C25 123.9(12) . . ?
O5 C26 C27 115.6(13) . . ?
C25 C26 C27 120.6(13) . . ?
C23 C18 C19 120.4(12) . . ?
C23 C18 As2 117.7(10) . . ?
C19 C18 As2 121.9(10) . . ?
C18 C23 C22 120.7(13) . . ?
C18 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C7 N2 C6 -175.0(11) . . . . ?
C15 C16 C17 C12 -1(3) . . . . ?
C16 C17 C12 C11 178.0(15) . . . . ?
C16 C17 C12 C13 -2(2) . . . . ?
C11 C12 C13 C14 -177.2(13) . . . . ?
C17 C12 C13 C14 3(2) . . . . ?
C11 C12 C13 C8 -0.1(19) . . . . ?
C17 C12 C13 C8 179.8(13) . . . . ?
N2 C7 C8 C9 0(2) . . . . ?
N2 C7 C8 C13 177.5(12) . . . . ?
C14 C13 C8 C9 177.9(14) . . . . ?
C12 C13 C8 C9 1.0(19) . . . . ?
C14 C13 C8 C7 0(2) . . . . ?
C12 C13 C8 C7 -176.7(12) . . . . ?
C7 N2 C6 C1 -161.3(12) . . . . ?
C7 N2 C6 C5 24.5(18) . . . . ?
C5 C6 C1 C2 -2.0(19) . . . . ?
N2 C6 C1 C2 -176.5(12) . . . . ?
C5 C6 C1 As1 176.3(9) . . . . ?
N2 C6 C1 As1 1.8(16) . . . . ?
O3 As1 C1 C6 -176.6(10) . . . . ?
O2 As1 C1 C6 -52.7(12) . . . . ?
O1 As1 C1 C6 59.5(12) . . . . ?
O3 As1 C1 C2 1.8(12) . . . . ?
O2 As1 C1 C2 125.7(10) . . . . ?
O1 As1 C1 C2 -122.1(10) . . . . ?
C6 C1 C2 C3 -0.8(19) . . . . ?
As1 C1 C2 C3 -179.2(9) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C17 C16 C15 C14 3(3) . . . . ?
C12 C13 C14 C15 0(2) . . . . ?
C8 C13 C14 C15 -177.4(13) . . . . ?
C16 C15 C14 C13 -3(2) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C1 C6 C5 C4 4.7(19) . . . . ?
N2 C6 C5 C4 178.8(12) . . . . ?
C3 C4 C5 C6 -4(2) . . . . ?
C7 C8 C9 O4 1(2) . . . . ?
C13 C8 C9 O4 -176.5(13) . . . . ?
C7 C8 C9 C10 174.1(14) . . . . ?
C13 C8 C9 C10 -4(2) . . . . ?
O4 C9 C10 C11 178.5(13) . . . . ?
C8 C9 C10 C11 5(2) . . . . ?
C9 C10 C11 C12 -4(2) . . . . ?
C17 C12 C11 C10 -178.1(14) . . . . ?
C13 C12 C11 C10 2(2) . . . . ?
C32 C33 C34 C29 1(2) . . . . ?
C33 C34 C29 C30 -1(2) . . . . ?
C33 C34 C29 C28 -175.2(14) . . . . ?
C34 C29 C30 C31 1(2) . . . . ?
C28 C29 C30 C31 176.0(12) . . . . ?
C34 C29 C30 C25 -178.4(13) . . . . ?
C28 C29 C30 C25 -3.7(19) . . . . ?
C26 C25 C30 C29 4.0(19) . . . . ?
C24 C25 C30 C29 -178.3(12) . . . . ?
C26 C25 C30 C31 -175.7(13) . . . . ?
C24 C25 C30 C31 1.9(19) . . . . ?
C19 N4 C24 C25 176.5(12) . . . . ?
C26 C25 C24 N4 -1(2) . . . . ?
C30 C25 C24 N4 -178.6(12) . . . . ?
C24 N4 C19 C20 -10(2) . . . . ?
C24 N4 C19 C18 170.3(13) . . . . ?
N4 C19 C20 C21 180.0(15) . . . . ?
C18 C19 C20 C21 0(2) . . . . ?
C19 C20 C21 C22 2(3) . . . . ?
C20 C21 C22 C23 -2(3) . . . . ?
C34 C33 C32 C31 -2(2) . . . . ?
C33 C32 C31 C30 3(2) . . . . ?
C29 C30 C31 C32 -2(2) . . . . ?
C25 C30 C31 C32 177.5(13) . . . . ?
C34 C29 C28 C27 176.7(15) . . . . ?
C30 C29 C28 C27 2(2) . . . . ?
C29 C28 C27 C26 -1(2) . . . . ?
C24 C25 C26 O5 -1(2) . . . . ?
C30 C25 C26 O5 176.8(12) . . . . ?
C24 C25 C26 C27 179.9(13) . . . . ?
C30 C25 C26 C27 -3(2) . . . . ?
C28 C27 C26 O5 -178.4(13) . . . . ?
C28 C27 C26 C25 1(2) . . . . ?
N4 C19 C18 C23 178.4(13) . . . . ?
C20 C19 C18 C23 -1(2) . . . . ?
N4 C19 C18 As2 -5.1(18) . . . . ?
C20 C19 C18 As2 175.0(11) . . . . ?
O6 As2 C18 C23 -9.0(14) . . . . ?
O8 As2 C18 C23 -134.4(11) . . . . ?
O7 As2 C18 C23 113.0(12) . . . . ?
O6 As2 C18 C19 174.5(11) . . . . ?
O8 As2 C18 C19 49.1(13) . . . . ?
O7 As2 C18 C19 -63.6(13) . . . . ?
C19 C18 C23 C22 1(2) . . . . ?
As2 C18 C23 C22 -175.3(13) . . . . ?
C21 C22 C23 C18 0(2) . . . . ?

_refine_diff_density_max         2.616
_refine_diff_density_min         -1.136
_refine_diff_density_rms         0.209

####################################################################### 
# 
# 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_sf_12_0ma_pl
_database_code_depnum_ccdc_archive 'CCDC 2444243'
loop_
_audit_author_name
_audit_author_address
'Aijaz Dar'
;University of Kashmir
India
;
_audit_update_record             
;
2025-04-16 deposited with the CCDC.	2025-12-02 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif 2024.9-RC113 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C34 H32 N2 O11 S2'
_chemical_formula_moiety         C34H32N2O11S2
_chemical_formula_weight         708.73
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   6.6530(8)
_cell_length_b                   17.223(2)
_cell_length_c                   27.491(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.369(3)
_cell_angle_gamma                90
_cell_volume                     3144.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3387
_cell_measurement_theta_min      2.2212
_cell_measurement_theta_max      28.0021
_cell_measurement_wavelength     0.71073
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.958
_shelx_estimated_absorpt_T_max   0.974
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      150(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'
_bruker_diffrn_measurement_temperature_device 'Oxford Cryostream 1000'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_voltage           50
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       'Kappa Four Circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            89576
_diffrn_reflns_av_unetI/netI     0.1967
_diffrn_reflns_av_R_equivalents  0.4181
_diffrn_reflns_theta_min         1.898
_diffrn_reflns_theta_max         28.458
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7880
_reflns_number_gt                3387
_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 Instrument Service, BIS, v.6.2.12 (Bruker AXS Inc., 2023)'
_computing_cell_refinement       'SAINT V8.41 (Bruker AXS LLC)'
_computing_data_reduction        'SAINT V8.41 (Bruker AXS LLC)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_publication_material  'APEX6 v2024.9-0 (Bruker AXS Inc., 2024)'
_computing_bruker_data_scaling   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_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)+(0.0698P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7880
_refine_ls_number_parameters     443
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1905
_refine_ls_R_factor_gt           0.0678
_refine_ls_wR_factor_ref         0.1894
_refine_ls_wR_factor_gt          0.1417
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_restrained_S_all      0.929
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0083(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^

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'

_geom_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.
;
_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_
_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 0.69266(16) 0.18331(5) -0.06032(3) 0.0301(3) Uani 1 1 d . . . . .
O1 O 0.6960(4) 0.18521(15) -0.11289(8) 0.0354(7) Uani 1 1 d . . . . .
O2 O 0.5117(4) 0.14970(15) -0.04292(9) 0.0388(7) Uani 1 1 d . . . . .
O3 O 0.8740(4) 0.15048(15) -0.03645(9) 0.0389(7) Uani 1 1 d . . . . .
O4 O 0.8174(4) 0.09643(14) 0.06570(9) 0.0308(6) Uani 1 1 d . . . . .
H4 H 0.839058 0.048809 0.062003 0.046 Uiso 1 1 d R U . . .
N1 N 0.7650(4) 0.24247(16) 0.04341(10) 0.0262(7) Uani 1 1 d . . . . .
H1 H 0.795742 0.196145 0.032571 0.031 Uiso 1 1 d R U . . .
C1 C 0.6645(6) 0.4175(2) -0.06155(15) 0.0384(10) Uani 1 1 d . . . . .
H1A H 0.637172 0.457002 -0.085170 0.046 Uiso 1 1 calc R U . . .
C2 C 0.7063(6) 0.4371(2) -0.01356(14) 0.0369(10) Uani 1 1 d . . . . .
H2 H 0.712147 0.490222 -0.004369 0.044 Uiso 1 1 calc R U . . .
C3 C 0.7400(6) 0.3804(2) 0.02147(14) 0.0344(10) Uani 1 1 d . . . . .
H3 H 0.767858 0.394680 0.054549 0.041 Uiso 1 1 calc R U . . .
C4 C 0.7333(5) 0.3019(2) 0.00836(12) 0.0256(9) Uani 1 1 d . . . . .
C5 C 0.7513(5) 0.2503(2) 0.09056(12) 0.0270(9) Uani 1 1 d . . . . .
H5 H 0.719211 0.300521 0.102088 0.032 Uiso 1 1 calc R U . . .
C6 C 0.7798(5) 0.1909(2) 0.12588(12) 0.0255(9) Uani 1 1 d . . . . .
C7 C 0.7705(5) 0.2099(2) 0.17737(12) 0.0260(9) Uani 1 1 d . . . . .
C8 C 0.7510(6) 0.2865(2) 0.19478(13) 0.0330(10) Uani 1 1 d . . . . .
H8 H 0.744229 0.328493 0.172342 0.040 Uiso 1 1 calc R U . . .
C9 C 0.7416(6) 0.3011(2) 0.24375(14) 0.0376(10) Uani 1 1 d . . . . .
H9 H 0.729247 0.353093 0.254747 0.045 Uiso 1 1 calc R U . . .
C10 C 0.7502(6) 0.2399(2) 0.27785(14) 0.0366(10) Uani 1 1 d . . . . .
H10 H 0.741850 0.250256 0.311616 0.044 Uiso 1 1 calc R U . . .
C11 C 0.6960(5) 0.2821(2) -0.04066(13) 0.0277(9) Uani 1 1 d . . . . .
C12 C 0.6621(6) 0.3402(2) -0.07541(14) 0.0342(10) Uani 1 1 d . . . . .
H12 H 0.637351 0.326801 -0.108739 0.041 Uiso 1 1 calc R U . . .
C13 C 0.7707(5) 0.1658(2) 0.26174(13) 0.0314(9) Uani 1 1 d . . . . .
H13 H 0.775902 0.124308 0.284581 0.038 Uiso 1 1 calc R U . . .
C14 C 0.7842(5) 0.1495(2) 0.21233(13) 0.0266(8) Uani 1 1 d . . . . .
C15 C 0.8135(6) 0.0724(2) 0.19609(13) 0.0304(9) Uani 1 1 d . . . . .
H15 H 0.822841 0.031811 0.219494 0.036 Uiso 1 1 calc R U . . .
C16 C 0.8287(5) 0.0546(2) 0.14863(13) 0.0294(9) Uani 1 1 d . . . . .
H16 H 0.851529 0.002364 0.139305 0.035 Uiso 1 1 calc R U . . .
C17 C 0.8108(5) 0.1130(2) 0.11305(13) 0.0269(9) Uani 1 1 d . . . . .
S2 S 0.23664(17) -0.00040(6) 0.32422(4) 0.0361(3) Uani 1 1 d . . . . .
O5 O 0.4229(4) -0.00704(16) 0.29932(11) 0.0524(9) Uani 1 1 d . . . . .
O6 O 0.0613(5) -0.01696(16) 0.29233(11) 0.0529(8) Uani 1 1 d . . . . .
O7 O 0.2387(5) -0.04148(16) 0.37000(10) 0.0521(9) Uani 1 1 d . . . . .
O8 O 0.3400(4) 0.03070(14) 0.19083(9) 0.0340(7) Uani 1 1 d . . . . .
H8A H 0.374857 -0.012211 0.179494 0.051 Uiso 1 1 d R U . . .
N2 N 0.2797(4) 0.13705(17) 0.25448(10) 0.0278(8) Uani 1 1 d . . . . .
H2A H 0.314719 0.088586 0.249421 0.033 Uiso 1 1 d R U . . .
C18 C 0.1576(6) 0.1990(2) 0.39733(14) 0.0359(10) Uani 1 1 d . . . . .
H18 H 0.123497 0.213054 0.429222 0.043 Uiso 1 1 calc R U . . .
C19 C 0.1902(6) 0.2560(2) 0.36346(14) 0.0366(10) Uani 1 1 d . . . . .
H19 H 0.181278 0.309150 0.372340 0.044 Uiso 1 1 calc R U . . .
C20 C 0.2355(6) 0.2362(2) 0.31682(13) 0.0321(9) Uani 1 1 d . . . . .
H20 H 0.258557 0.275794 0.293716 0.039 Uiso 1 1 calc R U . . .
C21 C 0.2477(5) 0.1587(2) 0.30344(13) 0.0289(9) Uani 1 1 d . . . . .
C22 C 0.2622(5) 0.1822(2) 0.21648(13) 0.0284(9) Uani 1 1 d . . . . .
H22 H 0.232370 0.235199 0.222219 0.034 Uiso 1 1 calc R U . . .
C23 C 0.2834(5) 0.1599(2) 0.16721(12) 0.0256(9) Uani 1 1 d . . . . .
C24 C 0.2650(5) 0.2170(2) 0.12839(13) 0.0274(9) Uani 1 1 d . . . . .
C25 C 0.2775(5) 0.1918(2) 0.07954(13) 0.0272(9) Uani 1 1 d . . . . .
C26 C 0.2630(5) 0.2463(2) 0.04093(13) 0.0327(10) Uani 1 1 d . . . . .
H26 H 0.272893 0.229260 0.008281 0.039 Uiso 1 1 calc R U . . .
C27 C 0.2347(6) 0.3240(2) 0.05055(15) 0.0368(10) Uani 1 1 d . . . . .
H27 H 0.224089 0.360426 0.024604 0.044 Uiso 1 1 calc R U . . .
C28 C 0.2187(6) 0.1005(2) 0.33832(13) 0.0292(9) Uani 1 1 d . . . . .
C29 C 0.1741(6) 0.1215(2) 0.38519(14) 0.0345(10) Uani 1 1 d . . . . .
H29 H 0.154964 0.082630 0.408970 0.041 Uiso 1 1 calc R U . . .
C30 C 0.3100(6) 0.1128(2) 0.06991(14) 0.0319(9) Uani 1 1 d . . . . .
H30 H 0.317656 0.096364 0.037075 0.038 Uiso 1 1 calc R U . . .
C31 C 0.3305(6) 0.0595(2) 0.10577(13) 0.0318(9) Uani 1 1 d . . . . .
H31 H 0.353043 0.006598 0.097999 0.038 Uiso 1 1 calc R U . . .
C32 C 0.3186(5) 0.0823(2) 0.15504(13) 0.0282(9) Uani 1 1 d . . . . .
C33 C 0.2218(6) 0.3486(2) 0.09843(14) 0.0396(10) Uani 1 1 d . . . . .
H33 H 0.203463 0.402265 0.104947 0.048 Uiso 1 1 calc R U . . .
C34 C 0.2349(6) 0.2971(2) 0.13625(14) 0.0344(10) Uani 1 1 d . . . . .
H34 H 0.223558 0.315487 0.168542 0.041 Uiso 1 1 calc R U . . .
O17 O 0.4652(4) 0.41224(14) 0.33005(9) 0.0383(7) Uani 1 1 d . . . . .
H17A H 0.538654 0.371291 0.336436 0.057 Uiso 1 1 d R U . . .
H17B H 0.418374 0.405621 0.300116 0.057 Uiso 1 1 d R U . . .
O18 O 0.2800(4) 0.39719(14) 0.23920(9) 0.0385(7) Uani 1 1 d . . . . .
H18A H 0.377969 0.418148 0.224184 0.058 Uiso 1 1 d R U . . .
H18B H 0.171649 0.418178 0.225723 0.058 Uiso 1 1 d R U . . .
O19 O 0.1824(4) 0.44964(14) 0.44857(10) 0.0425(8) Uani 1 1 d . . . . .
H19A H 0.291550 0.422246 0.453549 0.064 Uiso 1 1 d R U . . .
H19B H 0.085020 0.417006 0.452679 0.064 Uiso 1 1 d R U . . .


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 O2 1.443(3) . ?
S1 O1 1.447(2) . ?
S1 O3 1.453(3) . ?
S1 C11 1.785(4) . ?
O4 C17 1.336(4) . ?
O4 H4 0.8399 . ?
N1 C5 1.312(4) . ?
N1 C4 1.413(4) . ?
N1 H1 0.8800 . ?
C1 C2 1.374(5) . ?
C1 C12 1.385(5) . ?
C1 H1A 0.9500 . ?
C2 C3 1.380(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.399(5) . ?
C3 H3 0.9500 . ?
C4 C11 1.398(5) . ?
C5 C6 1.416(5) . ?
C5 H5 0.9500 . ?
C6 C17 1.406(5) . ?
C6 C7 1.458(5) . ?
C7 C8 1.411(5) . ?
C7 C14 1.416(5) . ?
C8 C9 1.375(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.410(5) . ?
C9 H9 0.9500 . ?
C10 C13 1.361(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.417(5) . ?
C15 C16 1.350(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.403(5) . ?
C16 H16 0.9500 . ?
S2 O7 1.443(3) . ?
S2 O6 1.446(3) . ?
S2 O5 1.455(3) . ?
S2 C28 1.786(4) . ?
O8 C32 1.327(4) . ?
O8 H8A 0.8400 . ?
N2 C22 1.302(4) . ?
N2 C21 1.425(4) . ?
N2 H2A 0.8799 . ?
C18 C19 1.380(5) . ?
C18 C29 1.380(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.377(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(5) . ?
C20 H20 0.9500 . ?
C21 C28 1.409(5) . ?
C22 C23 1.423(5) . ?
C22 H22 0.9500 . ?
C23 C32 1.402(5) . ?
C23 C24 1.451(5) . ?
C24 C34 1.412(5) . ?
C24 C25 1.419(5) . ?
C25 C30 1.405(5) . ?
C25 C26 1.416(5) . ?
C26 C27 1.379(5) . ?
C26 H26 0.9500 . ?
C27 C33 1.391(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.347(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.417(5) . ?
C31 H31 0.9500 . ?
C33 C34 1.366(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
O17 H17A 0.8699 . ?
O17 H17B 0.8701 . ?
O18 H18A 0.8700 . ?
O18 H18B 0.8699 . ?
O19 H19A 0.8699 . ?
O19 H19B 0.8701 . ?

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
O2 S1 O1 113.73(16) . . ?
O2 S1 O3 112.39(17) . . ?
O1 S1 O3 113.49(15) . . ?
O2 S1 C11 106.13(15) . . ?
O1 S1 C11 106.26(16) . . ?
O3 S1 C11 103.83(17) . . ?
C17 O4 H4 110.0 . . ?
C5 N1 C4 125.7(3) . . ?
C5 N1 H1 117.3 . . ?
C4 N1 H1 117.0 . . ?
C2 C1 C12 119.9(4) . . ?
C2 C1 H1A 120.1 . . ?
C12 C1 H1A 120.1 . . ?
C1 C2 C3 120.8(4) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C2 C3 C4 120.2(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C11 C4 C3 119.0(3) . . ?
C11 C4 N1 119.5(3) . . ?
C3 C4 N1 121.5(3) . . ?
N1 C5 C6 126.1(3) . . ?
N1 C5 H5 116.9 . . ?
C6 C5 H5 116.9 . . ?
C17 C6 C5 122.2(3) . . ?
C17 C6 C7 118.3(3) . . ?
C5 C6 C7 119.4(3) . . ?
C8 C7 C14 117.4(3) . . ?
C8 C7 C6 123.3(3) . . ?
C14 C7 C6 119.3(3) . . ?
C9 C8 C7 120.9(4) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 120.8(4) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C13 C10 C9 119.1(3) . . ?
C13 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C12 C11 C4 119.9(3) . . ?
C12 C11 S1 118.6(3) . . ?
C4 C11 S1 121.5(3) . . ?
C1 C12 C11 120.2(4) . . ?
C1 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C10 C13 C14 121.3(4) . . ?
C10 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C7 120.5(3) . . ?
C13 C14 C15 120.8(3) . . ?
C7 C14 C15 118.6(3) . . ?
C16 C15 C14 122.5(3) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C15 C16 C17 120.2(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
O4 C17 C16 121.4(3) . . ?
O4 C17 C6 117.5(3) . . ?
C16 C17 C6 121.1(3) . . ?
O7 S2 O6 113.47(19) . . ?
O7 S2 O5 114.02(19) . . ?
O6 S2 O5 112.23(19) . . ?
O7 S2 C28 106.56(17) . . ?
O6 S2 C28 105.17(18) . . ?
O5 S2 C28 104.37(17) . . ?
C32 O8 H8A 109.5 . . ?
C22 N2 C21 126.2(3) . . ?
C22 N2 H2A 116.8 . . ?
C21 N2 H2A 117.0 . . ?
C19 C18 C29 120.5(3) . . ?
C19 C18 H18 119.8 . . ?
C29 C18 H18 119.8 . . ?
C20 C19 C18 120.3(4) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 120.3(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C28 119.5(3) . . ?
C20 C21 N2 121.1(3) . . ?
C28 C21 N2 119.4(3) . . ?
N2 C22 C23 126.5(3) . . ?
N2 C22 H22 116.8 . . ?
C23 C22 H22 116.8 . . ?
C32 C23 C22 120.8(3) . . ?
C32 C23 C24 118.6(3) . . ?
C22 C23 C24 120.6(3) . . ?
C34 C24 C25 117.5(3) . . ?
C34 C24 C23 123.8(3) . . ?
C25 C24 C23 118.8(3) . . ?
C30 C25 C26 120.3(3) . . ?
C30 C25 C24 119.6(3) . . ?
C26 C25 C24 120.1(3) . . ?
C27 C26 C25 120.2(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C33 119.7(4) . . ?
C26 C27 H27 120.2 . . ?
C33 C27 H27 120.2 . . ?
C29 C28 C21 119.4(3) . . ?
C29 C28 S2 118.5(3) . . ?
C21 C28 S2 122.1(3) . . ?
C18 C29 C28 120.1(4) . . ?
C18 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C30 C25 122.1(4) . . ?
C31 C30 H30 119.0 . . ?
C25 C30 H30 119.0 . . ?
C30 C31 C32 120.2(4) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
O8 C32 C23 118.3(3) . . ?
O8 C32 C31 120.9(3) . . ?
C23 C32 C31 120.8(3) . . ?
C34 C33 C27 121.1(4) . . ?
C34 C33 H33 119.4 . . ?
C27 C33 H33 119.4 . . ?
C33 C34 C24 121.5(4) . . ?
C33 C34 H34 119.3 . . ?
C24 C34 H34 119.3 . . ?
H17A O17 H17B 104.5 . . ?
H18A O18 H18B 104.5 . . ?
H19A O19 H19B 104.5 . . ?

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
C12 C1 C2 C3 -2.1(6) . . . . ?
C1 C2 C3 C4 0.4(6) . . . . ?
C2 C3 C4 C11 1.3(6) . . . . ?
C2 C3 C4 N1 -179.3(3) . . . . ?
C5 N1 C4 C11 -161.8(3) . . . . ?
C5 N1 C4 C3 18.8(5) . . . . ?
C4 N1 C5 C6 179.0(3) . . . . ?
N1 C5 C6 C17 -5.5(6) . . . . ?
N1 C5 C6 C7 176.5(3) . . . . ?
C17 C6 C7 C8 176.4(3) . . . . ?
C5 C6 C7 C8 -5.5(5) . . . . ?
C17 C6 C7 C14 -2.7(5) . . . . ?
C5 C6 C7 C14 175.4(3) . . . . ?
C14 C7 C8 C9 -1.3(5) . . . . ?
C6 C7 C8 C9 179.6(3) . . . . ?
C7 C8 C9 C10 -0.3(6) . . . . ?
C8 C9 C10 C13 0.9(6) . . . . ?
C3 C4 C11 C12 -1.3(5) . . . . ?
N1 C4 C11 C12 179.2(3) . . . . ?
C3 C4 C11 S1 178.1(3) . . . . ?
N1 C4 C11 S1 -1.3(5) . . . . ?
O2 S1 C11 C12 -109.3(3) . . . . ?
O1 S1 C11 C12 12.1(3) . . . . ?
O3 S1 C11 C12 132.1(3) . . . . ?
O2 S1 C11 C4 71.3(3) . . . . ?
O1 S1 C11 C4 -167.3(3) . . . . ?
O3 S1 C11 C4 -47.4(3) . . . . ?
C2 C1 C12 C11 2.0(6) . . . . ?
C4 C11 C12 C1 -0.3(6) . . . . ?
S1 C11 C12 C1 -179.7(3) . . . . ?
C9 C10 C13 C14 0.3(6) . . . . ?
C10 C13 C14 C7 -2.0(6) . . . . ?
C10 C13 C14 C15 177.5(4) . . . . ?
C8 C7 C14 C13 2.4(5) . . . . ?
C6 C7 C14 C13 -178.4(3) . . . . ?
C8 C7 C14 C15 -177.0(3) . . . . ?
C6 C7 C14 C15 2.2(5) . . . . ?
C13 C14 C15 C16 -179.5(3) . . . . ?
C7 C14 C15 C16 -0.1(6) . . . . ?
C14 C15 C16 C17 -1.5(6) . . . . ?
C15 C16 C17 O4 -177.4(3) . . . . ?
C15 C16 C17 C6 0.9(5) . . . . ?
C5 C6 C17 O4 1.5(5) . . . . ?
C7 C6 C17 O4 179.5(3) . . . . ?
C5 C6 C17 C16 -176.8(3) . . . . ?
C7 C6 C17 C16 1.2(5) . . . . ?
C29 C18 C19 C20 1.4(6) . . . . ?
C18 C19 C20 C21 0.4(6) . . . . ?
C19 C20 C21 C28 -1.7(6) . . . . ?
C19 C20 C21 N2 175.3(3) . . . . ?
C22 N2 C21 C20 -14.1(6) . . . . ?
C22 N2 C21 C28 163.0(4) . . . . ?
C21 N2 C22 C23 -176.4(3) . . . . ?
N2 C22 C23 C32 2.8(6) . . . . ?
N2 C22 C23 C24 -178.4(3) . . . . ?
C32 C23 C24 C34 -178.3(3) . . . . ?
C22 C23 C24 C34 3.0(5) . . . . ?
C32 C23 C24 C25 1.8(5) . . . . ?
C22 C23 C24 C25 -177.0(3) . . . . ?
C34 C24 C25 C30 179.2(3) . . . . ?
C23 C24 C25 C30 -0.8(5) . . . . ?
C34 C24 C25 C26 1.0(5) . . . . ?
C23 C24 C25 C26 -179.1(3) . . . . ?
C30 C25 C26 C27 -178.9(4) . . . . ?
C24 C25 C26 C27 -0.7(5) . . . . ?
C25 C26 C27 C33 0.4(6) . . . . ?
C20 C21 C28 C29 1.4(6) . . . . ?
N2 C21 C28 C29 -175.7(3) . . . . ?
C20 C21 C28 S2 -178.8(3) . . . . ?
N2 C21 C28 S2 4.1(5) . . . . ?
O7 S2 C28 C29 -11.4(4) . . . . ?
O6 S2 C28 C29 109.3(3) . . . . ?
O5 S2 C28 C29 -132.4(3) . . . . ?
O7 S2 C28 C21 168.8(3) . . . . ?
O6 S2 C28 C21 -70.5(4) . . . . ?
O5 S2 C28 C21 47.8(4) . . . . ?
C19 C18 C29 C28 -1.7(6) . . . . ?
C21 C28 C29 C18 0.3(6) . . . . ?
S2 C28 C29 C18 -179.5(3) . . . . ?
C26 C25 C30 C31 178.0(4) . . . . ?
C24 C25 C30 C31 -0.2(6) . . . . ?
C25 C30 C31 C32 0.3(6) . . . . ?
C22 C23 C32 O8 -2.8(5) . . . . ?
C24 C23 C32 O8 178.5(3) . . . . ?
C22 C23 C32 C31 177.1(3) . . . . ?
C24 C23 C32 C31 -1.7(5) . . . . ?
C30 C31 C32 O8 -179.5(3) . . . . ?
C30 C31 C32 C23 0.7(6) . . . . ?
C26 C27 C33 C34 -0.6(6) . . . . ?
C27 C33 C34 C24 0.9(6) . . . . ?
C25 C24 C34 C33 -1.1(5) . . . . ?
C23 C24 C34 C33 178.9(4) . . . . ?

