# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_7218
_database_code_depnum_ccdc_archive 'CCDC 2211077'
loop_
_audit_author_name
_audit_author_address
'KRISHNA KUMAR'
;BANARAS HINDU UNIVERSITY VARANASI
India
;
_audit_update_record             
;
2022-10-04 deposited with the CCDC.	2023-10-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_exp_7218            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).
RESPONSE: This is because some of the reflections were effected by the beamstop as unit cell was quit large, changing the setting of the beamstop/detector was not helpful.
;
# end Validation Reply Form
_audit_creation_date             2022-08-23
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H12 In O8 S4, C6 H16 N'
_chemical_formula_sum            'C26 H28 In N O8 S4'
_chemical_formula_weight         725.55
_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'
In In -0.7276 1.3100 '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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   18.1455(14)
_cell_length_b                   10.9826(8)
_cell_length_c                   16.0897(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3206.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4252
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.101
_cell_measurement_theta_min      2.402
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block-shape
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7614
_diffrn_reflns_point_group_measured_fraction_full 0.754
_diffrn_reflns_point_group_measured_fraction_max 0.754
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.846
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.457
_reflns_Friedel_fraction_full    0.492
_reflns_Friedel_fraction_max     0.492
_reflns_number_gt                3378
_reflns_number_total             4252
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_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    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 
;
 Flack x determined using 962 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4252
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.023
_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)+(0.0611P)²+5.8126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1318
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O4-C10 \\sim C10-C9 \\sim C8-C9 \\sim C8-C7 \\sim O4-C7
 with sigma of 0.02
 O2-C2 \\sim C2-C3 \\sim C3-C4 \\sim C5-C4 \\sim O2-C5
 with sigma of 0.02
 C18-C17 \\sim O8-C17 \\sim O8-C20 \\sim C20-C19 \\sim C19-C18
 with sigma of 0.02
 C2-C1 \\sim C6-C7 \\sim C16-C17 \\sim C12-C11
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 N1(H1)
4.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C25(H25A,H25B), C23(H23A,H23B)
4.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C19(H19), C18(H18), C15(H15), C14(H14), C13(H13), C3(H3), C4(H4),
 C5(H5), C10(H10), C9(H9), C8(H8)
4.d Fitted pentagon refined as free rotating group:
 C17(O8,C20,C19,C18), C12(O6,C15,C14,C13), C3(C4,C5,O2,C2), C10(C9,C8,C7,O4)
4.e Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
In1 In 0.33291(4) 0.03709(6) 0.68456(7) 0.0530(2) Uani 1 1 d . . . . .
S1 S 0.43835(15) 0.1775(2) 0.6955(2) 0.0590(7) Uani 1 1 d . . . . .
S2 S 0.39176(18) -0.1644(3) 0.7047(2) 0.0688(10) Uani 1 1 d . . . . .
S3 S 0.2463(2) 0.0464(3) 0.8008(2) 0.0673(9) Uani 1 1 d . . . . .
S4 S 0.2853(2) 0.0564(3) 0.5432(2) 0.0720(10) Uani 1 1 d . . . . .
O7 O 0.2423(5) -0.1542(8) 0.6012(6) 0.082(3) Uani 1 1 d . . . . .
O5 O 0.2184(5) 0.2413(7) 0.7129(5) 0.073(2) Uani 1 1 d . . . . .
C16 C 0.2394(6) -0.0837(12) 0.5443(7) 0.062(3) Uani 1 1 d D . . . .
C11 C 0.2068(6) 0.1866(10) 0.7765(7) 0.051(3) Uani 1 1 d D . . . .
C17 C 0.1982(5) -0.1070(7) 0.4727(5) 0.061(3) Uani 1 1 d DG . . . .
O8 O 0.1646(4) -0.2234(6) 0.4663(4) 0.074(2) Uani 1 1 d DG . . . .
C20 C 0.1218(5) -0.2253(8) 0.3925(5) 0.091(5) Uani 1 1 d DG . . . .
H20 H 0.093962 -0.290585 0.373172 0.109 Uiso 1 1 calc R U . . .
C19 C 0.1288(7) -0.1101(10) 0.3532(5) 0.107(6) Uani 1 1 d DG . . . .
H19 H 0.106470 -0.086627 0.303754 0.129 Uiso 1 1 calc R U . . .
C18 C 0.1761(6) -0.0369(6) 0.4028(6) 0.087(5) Uani 1 1 d DG . . . .
H18 H 0.190069 0.042833 0.391515 0.104 Uiso 1 1 calc R U . . .
C12 C 0.1599(4) 0.2317(7) 0.8398(4) 0.052(3) Uani 1 1 d DG . . . .
O6 O 0.1208(5) 0.3403(7) 0.8213(5) 0.091(3) Uani 1 1 d G . . . .
C15 C 0.0811(5) 0.3751(8) 0.8936(7) 0.103(5) Uani 1 1 d G . . . .
H15 H 0.050837 0.443026 0.898732 0.124 Uiso 1 1 calc R U . . .
C14 C 0.0958(6) 0.2880(10) 0.9567(5) 0.089(4) Uani 1 1 d G . . . .
H14 H 0.076813 0.288884 1.010408 0.107 Uiso 1 1 calc R U . . .
C13 C 0.1445(5) 0.1994(8) 0.9234(5) 0.069(4) Uani 1 1 d G . . . .
H13 H 0.163055 0.131979 0.951506 0.083 Uiso 1 1 calc R U . . .
O3 O 0.4328(5) -0.0246(8) 0.8286(6) 0.079(3) Uani 1 1 d . . . . .
C1 C 0.4113(6) 0.2981(10) 0.6319(7) 0.052(3) Uani 1 1 d D . . . .
C6 C 0.4409(6) -0.1187(11) 0.7931(8) 0.058(3) Uani 1 1 d D . . . .
O1 O 0.3526(5) 0.3083(8) 0.5977(6) 0.080(3) Uani 1 1 d . . . . .
C3 C 0.5361(4) 0.3967(8) 0.6611(6) 0.066(4) Uani 1 1 d DG . . . .
H3 H 0.556252 0.341780 0.698779 0.079 Uiso 1 1 calc R U . . .
C4 C 0.5707(5) 0.5040(10) 0.6309(8) 0.113(6) Uani 1 1 d DG . . . .
H4 H 0.617397 0.531631 0.645382 0.136 Uiso 1 1 calc R U . . .
C5 C 0.5213(7) 0.5617(8) 0.5749(8) 0.131(7) Uani 1 1 d DG . . . .
H5 H 0.530097 0.633706 0.546125 0.157 Uiso 1 1 calc R U . . .
O2 O 0.4563(6) 0.4901(8) 0.5704(6) 0.124(4) Uani 1 1 d DG . . . .
C2 C 0.4654(4) 0.3881(7) 0.6237(6) 0.062(3) Uani 1 1 d DG . . . .
C10 C 0.5814(6) -0.2842(12) 0.9054(8) 0.146(8) Uani 1 1 d DG U . . .
H10 H 0.617690 -0.290582 0.946059 0.176 Uiso 1 1 calc R U . . .
C9 C 0.5602(8) -0.3771(9) 0.8489(9) 0.161(9) Uani 1 1 d DG U . . .
H9 H 0.580165 -0.455034 0.846017 0.193 Uiso 1 1 calc R U . . .
C8 C 0.5032(7) -0.3302(9) 0.7976(7) 0.108(5) Uani 1 1 d DG U . . .
H8 H 0.479305 -0.372018 0.755185 0.130 Uiso 1 1 calc R U . . .
C7 C 0.4892(5) -0.2083(9) 0.8224(6) 0.074(4) Uani 1 1 d DG . . . .
O4 O 0.5375(6) -0.1799(9) 0.8891(6) 0.117(4) Uani 1 1 d DG . . . .
N1 N 0.1885(8) 0.4437(11) 0.6025(10) 0.093(4) Uani 1 1 d . . . . .
H1 H 0.205776 0.374640 0.635906 0.112 Uiso 1 1 calc R U . . .
C21 C 0.2007(12) 0.407(2) 0.5134(12) 0.133(8) Uani 1 1 d . . . . .
H21A H 0.189582 0.476139 0.477575 0.159 Uiso 1 1 calc R U . . .
H21B H 0.252070 0.386207 0.505391 0.159 Uiso 1 1 calc R U . . .
C26 C 0.2409(19) 0.575(2) 0.7138(19) 0.209(16) Uani 1 1 d . . . . .
H26A H 0.238922 0.661174 0.722670 0.314 Uiso 1 1 calc R U . . .
H26B H 0.286097 0.543201 0.736023 0.314 Uiso 1 1 calc R U . . .
H26C H 0.199910 0.536717 0.741128 0.314 Uiso 1 1 calc R U . . .
C25 C 0.2375(11) 0.5498(16) 0.6261(17) 0.124(9) Uani 1 1 d . . . . .
H25A H 0.286990 0.533510 0.606221 0.149 Uiso 1 1 calc R U . . .
H25B H 0.219841 0.622092 0.597756 0.149 Uiso 1 1 calc R U . . .
C22 C 0.1538(18) 0.303(2) 0.4893(19) 0.222(18) Uani 1 1 d . . . . .
H22A H 0.158910 0.287569 0.430786 0.333 Uiso 1 1 calc R U . . .
H22B H 0.103209 0.320562 0.501780 0.333 Uiso 1 1 calc R U . . .
H22C H 0.168881 0.231612 0.519713 0.333 Uiso 1 1 calc R U . . .
C23 C 0.1096(12) 0.4614(18) 0.6256(13) 0.136(8) Uani 1 1 d . . . . .
H23A H 0.106802 0.479190 0.684584 0.163 Uiso 1 1 calc R U . . .
H23B H 0.083375 0.385672 0.616091 0.163 Uiso 1 1 calc R U . . .
C24 C 0.0713(10) 0.561(2) 0.5790(16) 0.157(10) Uani 1 1 d . . . . .
H24A H 0.081804 0.553205 0.520720 0.235 Uiso 1 1 calc R U . . .
H24B H 0.088465 0.638468 0.598500 0.235 Uiso 1 1 calc R U . . .
H24C H 0.019106 0.554832 0.587744 0.235 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
In1 S1 2.464(3) . ?
In1 S2 2.479(3) . ?
In1 S3 2.445(3) . ?
In1 S4 2.442(4) . ?
S1 C1 1.744(12) . ?
S2 C6 1.752(14) . ?
S3 C11 1.742(11) . ?
S4 C16 1.751(13) . ?
O7 C16 1.200(13) . ?
O5 C11 1.205(12) . ?
C16 C17 1.397(11) . ?
C11 C12 1.415(11) . ?
C17 O8 1.4200 . ?
C17 C18 1.4200 . ?
O8 C20 1.4200 . ?
C20 H20 0.9300 . ?
C20 C19 1.4200 . ?
C19 H19 0.9300 . ?
C19 C18 1.4200 . ?
C18 H18 0.9300 . ?
C12 O6 1.4200 . ?
C12 C13 1.4200 . ?
O6 C15 1.4200 . ?
C15 H15 0.9300 . ?
C15 C14 1.4200 . ?
C14 H14 0.9300 . ?
C14 C13 1.4200 . ?
C13 H13 0.9300 . ?
O3 C6 1.189(14) . ?
C1 O1 1.204(13) . ?
C1 C2 1.401(11) . ?
C6 C7 1.400(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.4200 . ?
C3 C2 1.4200 . ?
C4 H4 0.9300 . ?
C4 C5 1.4200 . ?
C5 H5 0.9300 . ?
C5 O2 1.4200 . ?
O2 C2 1.4200 . ?
C10 H10 0.9300 . ?
C10 C9 1.4200 . ?
C10 O4 1.4200 . ?
C9 H9 0.9300 . ?
C9 C8 1.4200 . ?
C8 H8 0.9300 . ?
C8 C7 1.4200 . ?
C7 O4 1.4200 . ?
N1 H1 0.9800 . ?
N1 C21 1.51(2) . ?
N1 C25 1.51(2) . ?
N1 C23 1.49(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.48(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 C25 1.44(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.50(2) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 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
S1 In1 S2 102.42(10) . . ?
S3 In1 S1 114.74(13) . . ?
S3 In1 S2 102.38(12) . . ?
S4 In1 S1 106.68(13) . . ?
S4 In1 S2 110.58(12) . . ?
S4 In1 S3 118.76(15) . . ?
C1 S1 In1 102.4(4) . . ?
C6 S2 In1 94.0(4) . . ?
C11 S3 In1 97.5(4) . . ?
C16 S4 In1 94.7(4) . . ?
O7 C16 S4 123.6(9) . . ?
O7 C16 C17 122.4(11) . . ?
C17 C16 S4 114.0(9) . . ?
O5 C11 S3 124.0(8) . . ?
O5 C11 C12 122.8(9) . . ?
C12 C11 S3 113.3(8) . . ?
C16 C17 O8 117.0(8) . . ?
C16 C17 C18 134.9(8) . . ?
C18 C17 O8 108.0 . . ?
C20 O8 C17 108.0 . . ?
O8 C20 H20 126.0 . . ?
O8 C20 C19 108.0 . . ?
C19 C20 H20 126.0 . . ?
C20 C19 H19 126.0 . . ?
C18 C19 C20 108.0 . . ?
C18 C19 H19 126.0 . . ?
C17 C18 H18 126.0 . . ?
C19 C18 C17 108.0 . . ?
C19 C18 H18 126.0 . . ?
C11 C12 O6 116.4(7) . . ?
C11 C12 C13 135.5(7) . . ?
C13 C12 O6 108.0 . . ?
C15 O6 C12 108.0 . . ?
O6 C15 H15 126.0 . . ?
C14 C15 O6 108.0 . . ?
C14 C15 H15 126.0 . . ?
C15 C14 H14 126.0 . . ?
C13 C14 C15 108.0 . . ?
C13 C14 H14 126.0 . . ?
C12 C13 H13 126.0 . . ?
C14 C13 C12 108.0 . . ?
C14 C13 H13 126.0 . . ?
O1 C1 S1 126.0(9) . . ?
O1 C1 C2 120.8(11) . . ?
C2 C1 S1 113.2(8) . . ?
O3 C6 S2 125.2(9) . . ?
O3 C6 C7 121.8(12) . . ?
C7 C6 S2 113.0(9) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
C2 C3 C4 108.0 . . ?
C3 C4 H4 126.0 . . ?
C5 C4 C3 108.0 . . ?
C5 C4 H4 126.0 . . ?
C4 C5 H5 126.0 . . ?
O2 C5 C4 108.0 . . ?
O2 C5 H5 126.0 . . ?
C5 O2 C2 108.0 . . ?
C1 C2 C3 129.9(8) . . ?
C1 C2 O2 122.1(8) . . ?
O2 C2 C3 108.0 . . ?
C9 C10 H10 126.0 . . ?
C9 C10 O4 108.0 . . ?
O4 C10 H10 126.0 . . ?
C10 C9 H9 126.0 . . ?
C10 C9 C8 108.0 . . ?
C8 C9 H9 126.0 . . ?
C9 C8 H8 126.0 . . ?
C7 C8 C9 108.0 . . ?
C7 C8 H8 126.0 . . ?
C6 C7 C8 132.9(9) . . ?
C6 C7 O4 119.1(9) . . ?
C8 C7 O4 108.0 . . ?
C7 O4 C10 108.0 . . ?
C21 N1 H1 105.7 . . ?
C21 N1 C25 110.9(18) . . ?
C25 N1 H1 105.7 . . ?
C23 N1 H1 105.7 . . ?
C23 N1 C21 114.3(16) . . ?
C23 N1 C25 113.6(16) . . ?
N1 C21 H21A 109.3 . . ?
N1 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 N1 112(2) . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
N1 C25 H25A 108.6 . . ?
N1 C25 H25B 108.6 . . ?
C26 C25 N1 115(2) . . ?
C26 C25 H25A 108.6 . . ?
C26 C25 H25B 108.6 . . ?
H25A C25 H25B 107.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 H23A 108.6 . . ?
N1 C23 H23B 108.6 . . ?
N1 C23 C24 114.6(13) . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
In1 S1 C1 O1 4.6(12) . . . . ?
In1 S1 C1 C2 -176.1(7) . . . . ?
In1 S2 C6 O3 8.8(12) . . . . ?
In1 S2 C6 C7 -174.7(8) . . . . ?
In1 S3 C11 O5 8.3(11) . . . . ?
In1 S3 C11 C12 -170.8(7) . . . . ?
In1 S4 C16 O7 -3.9(12) . . . . ?
In1 S4 C16 C17 175.9(8) . . . . ?
S1 C1 C2 C3 -2.5(13) . . . . ?
S1 C1 C2 O2 175.9(6) . . . . ?
S2 C6 C7 C8 -4.1(15) . . . . ?
S2 C6 C7 O4 174.2(7) . . . . ?
S3 C11 C12 O6 -174.6(6) . . . . ?
S3 C11 C12 C13 10.6(14) . . . . ?
S4 C16 C17 O8 174.7(6) . . . . ?
S4 C16 C17 C18 -10.5(15) . . . . ?
O7 C16 C17 O8 -5.5(17) . . . . ?
O7 C16 C17 C18 169.3(11) . . . . ?
O5 C11 C12 O6 6.2(15) . . . . ?
O5 C11 C12 C13 -168.6(10) . . . . ?
C16 C17 O8 C20 176.1(10) . . . . ?
C16 C17 C18 C19 -175.1(12) . . . . ?
C11 C12 O6 C15 -176.2(9) . . . . ?
C11 C12 C13 C14 175.1(12) . . . . ?
C17 O8 C20 C19 0.0 . . . . ?
O8 C17 C18 C19 0.0 . . . . ?
O8 C20 C19 C18 0.0 . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C18 C17 O8 C20 0.0 . . . . ?
C12 O6 C15 C14 0.0 . . . . ?
O6 C12 C13 C14 0.0 . . . . ?
O6 C15 C14 C13 0.0 . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C13 C12 O6 C15 0.0 . . . . ?
O3 C6 C7 C8 172.5(11) . . . . ?
O3 C6 C7 O4 -9.2(16) . . . . ?
C6 C7 O4 C10 -178.7(12) . . . . ?
O1 C1 C2 C3 176.9(10) . . . . ?
O1 C1 C2 O2 -4.8(15) . . . . ?
C3 C4 C5 O2 0.0 . . . . ?
C4 C3 C2 C1 178.5(11) . . . . ?
C4 C3 C2 O2 0.0 . . . . ?
C4 C5 O2 C2 0.0 . . . . ?
C5 O2 C2 C1 -178.6(10) . . . . ?
C5 O2 C2 C3 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C9 C10 O4 C7 0.0 . . . . ?
C9 C8 C7 C6 178.5(14) . . . . ?
C9 C8 C7 O4 0.0 . . . . ?
C8 C7 O4 C10 0.0 . . . . ?
O4 C10 C9 C8 0.0 . . . . ?
C21 N1 C25 C26 -168(2) . . . . ?
C21 N1 C23 C24 -62(2) . . . . ?
C25 N1 C21 C22 179.3(16) . . . . ?
C25 N1 C23 C24 67(2) . . . . ?
C23 N1 C21 C22 -51(2) . . . . ?
C23 N1 C25 C26 62(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_fk9
_database_code_depnum_ccdc_archive 'CCDC 2211079'
loop_
_audit_author_name
_audit_author_address
'KRISHNA KUMAR'
;BANARAS HINDU UNIVERSITY VARANASI
India
;
_audit_update_record             
;
2022-10-04 deposited with the CCDC.	2023-10-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_fk9                 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).
RESPONSE: This is because some of the reflections were effected by the beamstop as unit cell was quit large, changing the setting of the beamstop/detector was not helpful.
;
# end Validation Reply Form
_audit_creation_date             2022-07-24
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H38 Ag In O8 P2 S4'
_chemical_formula_sum            'C56 H38 Ag In O8 P2 S4'
_chemical_formula_weight         1251.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H40 S8 O8 N4 Ag1 In1'
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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'
P P 0.1023 0.0942 '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      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   15.664(2)
_cell_length_b                   16.4106(19)
_cell_length_c                   21.309(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5477.5(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2870
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.8630
_cell_measurement_theta_min      3.7050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block-shape
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_unetI/netI     0.0829
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7329
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         3.721
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0938
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  23.00   1.00    6.57    --  -18.59 -99.00  90.00   41
  2  ω    -94.00 -67.00   1.00    6.57    --  -18.59-178.00   0.00   27
  3  ω    -25.00  13.00   1.00    6.57    --  -18.59  38.00-150.00   38
  4  ω    -49.00  18.00   1.00    6.57    --   19.84 -57.00-150.00   67
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0166196000
_diffrn_orient_matrix_UB_12      -0.0164431000
_diffrn_orient_matrix_UB_13      0.0282837000
_diffrn_orient_matrix_UB_21      0.0201324000
_diffrn_orient_matrix_UB_22      -0.0315354000
_diffrn_orient_matrix_UB_23      -0.0172636000
_diffrn_orient_matrix_UB_31      0.0369537000
_diffrn_orient_matrix_UB_32      0.0245918000
_diffrn_orient_matrix_UB_33      -0.0033123000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1597
_reflns_number_total             2550
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.891
_refine_diff_density_min         -1.242
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         2550
_refine_ls_number_restraints     134
_refine_ls_R_factor_all          0.1421
_refine_ls_R_factor_gt           0.0994
_refine_ls_restrained_S_all      1.076
_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)+111.2431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1783
_refine_ls_wR_factor_ref         0.2061
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C10) \\sim
Ueq, Uanis(C12) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(C20) \\sim Ueq,
Uanis(C18) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C15) \\sim Ueq,
Uanis(C22) \\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(S2) \\sim Ueq, Uanis(S1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 S2, C1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Fixed Sof: O1(0.5) C1(0.5) C4(0.5) O4(0.5) C6(0.5) C8(0.5) C10(0.5) H10(0.5)
 C12(0.5) O2(0.5) O3(0.5) C14(0.5) H14(0.5) C16(0.5) H16(0.5) C18(0.5) H18(0.5)
 C20(0.5) P2(0.5) C22(0.5) C24(0.5) H24(0.5) C26(0.5) H26(0.5) C28(0.5)
 H28(0.5) C7(0.5) H7(0.5) C15(0.5) H15(0.5) C2(0.5) C17(0.5) H17(0.5) C9(0.5)
 H9(0.5) C19(0.5) H19(0.5) C5(0.5) H5(0.5) C21(0.5) H21(0.5) C11(0.5) C23(0.5)
 H23(0.5) C3(0.5) H3(0.5) C25(0.5) H25(0.5) C13(0.5) H13(0.5) C27(0.5) H27(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C14(H14), C16(H16), C18(H18), C24(H24), C26(H26), C28(H28), C7(H7),
 C15(H15), C17(H17), C9(H9), C19(H19), C5(H5), C21(H21), C23(H23), C3(H3),
 C25(H25), C13(H13), C27(H27)
;
_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
Ag1 Ag 0.500000 0.16290(11) 0.250000 0.0722(6) Uani 1 4 d S T P . .
In1 In 0.500000 0.38968(11) 0.250000 0.0867(7) Uani 1 4 d S T P . .
S1 S 0.3831(3) 0.2848(4) 0.250000 0.130(2) Uani 1 2 d S TU P B .
S2 S 0.500000 0.4506(4) 0.3554(4) 0.136(2) Uani 1 2 d S TU P A .
O1 O 0.6122(13) 0.5019(12) 0.2900(10) 0.111(6) Uani 0.5 1 d . U P A -1
C1 C 0.5679(18) 0.5106(14) 0.3379(16) 0.090(7) Uani 0.5 1 d . U P A -1
C4 C 0.3231(17) 0.2909(16) 0.2988(12) 0.091(8) Uani 0.5 1 d . U P B -1
O4 O 0.2165(15) 0.1992(13) 0.259(5) 0.150(18) Uani 0.5 1 d . U P B -1
C6 C 0.2369(16) 0.2563(15) 0.3005(11) 0.081(7) Uani 0.5 1 d . U P B -1
C8 C 0.179(2) 0.260(2) 0.3420(15) 0.146(14) Uani 0.5 1 d . U P B -1
C10 C 0.107(3) 0.223(3) 0.322(3) 0.20(2) Uani 0.5 1 d . U P B -1
H10 H 0.052778 0.229389 0.338914 0.239 Uiso 0.5 1 calc R U P B -1
C12 C 0.127(2) 0.179(2) 0.2771(16) 0.137(13) Uani 0.5 1 d . U P B -1
O2 O 0.3435(15) 0.3324(18) 0.3485(12) 0.176(11) Uani 0.5 1 d . U P B -1
O3 O 0.5634(15) 0.5751(16) 0.4497(12) 0.144(8) Uani 0.5 1 d . U P A -1
C14 C 0.614(3) 0.637(3) 0.476(2) 0.145(15) Uani 0.5 1 d . U P A -1
H14 H 0.606188 0.659938 0.515483 0.175 Uiso 0.5 1 calc R U P A -1
C16 C 0.672(3) 0.655(3) 0.438(2) 0.165(17) Uani 0.5 1 d . U P A -1
H16 H 0.714610 0.692326 0.448126 0.198 Uiso 0.5 1 calc R U P A -1
C18 C 0.6690(16) 0.6142(16) 0.3774(11) 0.081(7) Uani 0.5 1 d . U P A -1
H18 H 0.702620 0.620497 0.341690 0.098 Uiso 0.5 1 calc R U P A -1
C20 C 0.6008(16) 0.5636(15) 0.3893(14) 0.084(7) Uani 0.5 1 d . U P A -1
P2 P 0.496(6) 0.1004(3) 0.3555(2) 0.062(5) Uani 0.5 1 d . . P C -1
C22 C 0.3939(17) 0.0772(15) 0.3888(13) 0.087(8) Uani 0.5 1 d . U P C -1
C24 C 0.333(2) 0.039(2) 0.3459(18) 0.104(12) Uani 0.5 1 d . U P C -1
H24 H 0.348131 0.025359 0.305073 0.125 Uiso 0.5 1 calc R U P C -1
C26 C 0.252(2) 0.024(2) 0.3678(17) 0.134(12) Uani 0.5 1 d . U P C -1
H26 H 0.210031 0.005403 0.340243 0.160 Uiso 0.5 1 calc R U P C -1
C28 C 0.233(2) 0.035(2) 0.4286(17) 0.126(12) Uani 0.5 1 d . U P C -1
H28 H 0.179543 0.017750 0.443265 0.151 Uiso 0.5 1 calc R U P C -1
C7 C 0.289(2) 0.071(2) 0.4698(12) 0.110(10) Uani 0.5 1 d . U P C -1
H7 H 0.272005 0.082764 0.510579 0.132 Uiso 0.5 1 calc R U P C -1
C15 C 0.370(2) 0.088(2) 0.4502(18) 0.086(11) Uani 0.5 1 d . U P C -1
H15 H 0.409005 0.108445 0.478976 0.103 Uiso 0.5 1 calc R U P C -1
C2 C 0.5507(13) 0.1588(14) 0.4176(9) 0.066(6) Uani 0.5 1 d . . P C -1
C17 C 0.5454(15) 0.2412(15) 0.4145(10) 0.086(7) Uani 0.5 1 d . . P C -1
H17 H 0.514828 0.266226 0.382428 0.104 Uiso 0.5 1 calc R U P C -1
C9 C 0.585(2) 0.287(2) 0.4591(16) 0.131(12) Uani 0.5 1 d . . P C -1
H9 H 0.581090 0.343294 0.457450 0.157 Uiso 0.5 1 calc R U P C -1
C19 C 0.634(2) 0.250(3) 0.5087(14) 0.123(12) Uani 0.5 1 d . . P C -1
H19 H 0.662338 0.281126 0.538197 0.148 Uiso 0.5 1 calc R U P C -1
C5 C 0.6365(16) 0.167(2) 0.5112(10) 0.088(8) Uani 0.5 1 d . . P C -1
H5 H 0.664412 0.140812 0.544009 0.106 Uiso 0.5 1 calc R U P C -1
C21 C 0.597(2) 0.122(2) 0.4637(18) 0.095(12) Uani 0.5 1 d . . P C -1
H21 H 0.601841 0.065888 0.463724 0.114 Uiso 0.5 1 calc R U P C -1
C11 C 0.5532(15) 0.0086(14) 0.3551(8) 0.070(6) Uani 0.5 1 d . . P C -1
C23 C 0.634(2) 0.005(2) 0.3308(11) 0.077(9) Uani 0.5 1 d . . P C -1
H23 H 0.657416 0.052336 0.314199 0.092 Uiso 0.5 1 calc R U P C -1
C3 C 0.686(2) -0.070(3) 0.3297(14) 0.124(12) Uani 0.5 1 d . . P C -1
H3 H 0.740950 -0.069678 0.313617 0.149 Uiso 0.5 1 calc R U P C -1
C25 C 0.654(2) -0.136(2) 0.351(2) 0.129(14) Uani 0.5 1 d . . P C -1
H25 H 0.685025 -0.184142 0.345785 0.155 Uiso 0.5 1 calc R U P C -1
C13 C 0.580(3) -0.1388(17) 0.3796(17) 0.129(13) Uani 0.5 1 d . . P C -1
H13 H 0.562103 -0.186277 0.399607 0.154 Uiso 0.5 1 calc R U P C -1
C27 C 0.524(2) -0.0652(15) 0.3799(11) 0.097(13) Uani 0.5 1 d . . P C -1
H27 H 0.469450 -0.068310 0.396710 0.116 Uiso 0.5 1 calc R U P C -1


_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
Ag1 S1 2.712(6) . ?
Ag1 S1 2.712(6) 3_655 ?
Ag1 P2 2.472(5) . ?
In1 S1 2.513(6) . ?
In1 S1 2.513(6) 3_655 ?
In1 S2 2.459(7) . ?
In1 S2 2.459(7) 10_556 ?
S1 C4 1.40(3) . ?
S2 C1 1.50(3) . ?
O1 C1 1.24(3) . ?
C1 C20 1.49(4) . ?
C4 C6 1.47(3) . ?
C4 O2 1.30(3) . ?
O4 C6 1.32(7) . ?
O4 C12 1.49(4) . ?
C6 C8 1.27(3) . ?
C8 C10 1.35(5) . ?
C10 H10 0.9300 . ?
C10 C12 1.24(5) . ?
O3 C14 1.40(4) . ?
O3 C20 1.43(3) . ?
C14 H14 0.9300 . ?
C14 C16 1.25(5) . ?
C16 H16 0.9300 . ?
C16 C18 1.46(5) . ?
C18 H18 0.9300 . ?
C18 C20 1.38(3) . ?
P2 C22 1.78(9) . ?
P2 C2 1.85(5) . ?
P2 C11 1.76(5) . ?
C22 C24 1.47(5) . ?
C22 C15 1.38(5) . ?
C24 H24 0.9300 . ?
C24 C26 1.37(5) . ?
C26 H26 0.9300 . ?
C26 C28 1.34(4) . ?
C28 H28 0.9300 . ?
C28 C7 1.38(4) . ?
C7 H7 0.9300 . ?
C7 C15 1.36(4) . ?
C15 H15 0.9300 . ?
C2 C17 1.36(3) . ?
C2 C21 1.36(4) . ?
C17 H17 0.9300 . ?
C17 C9 1.36(3) . ?
C9 H9 0.9300 . ?
C9 C19 1.44(4) . ?
C19 H19 0.9300 . ?
C19 C5 1.35(4) . ?
C5 H5 0.9300 . ?
C5 C21 1.40(4) . ?
C21 H21 0.9300 . ?
C11 C23 1.37(4) . ?
C11 C27 1.40(3) . ?
C23 H23 0.9300 . ?
C23 C3 1.48(5) . ?
C3 H3 0.9300 . ?
C3 C25 1.27(4) . ?
C25 H25 0.9300 . ?
C25 C13 1.32(4) . ?
C13 H13 0.9300 . ?
C13 C27 1.49(4) . ?
C27 H27 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Ag1 S1 84.9(2) 3_655 . ?
P2 Ag1 S1 109.0(15) . 3_655 ?
P2 Ag1 S1 106.7(15) . . ?
S1 In1 S1 93.5(3) . 3_655 ?
S2 In1 S1 106.17(12) . 3_655 ?
S2 In1 S1 106.17(12) 10_556 3_655 ?
S2 In1 S1 106.17(12) . . ?
S2 In1 S1 106.17(12) 10_556 . ?
S2 In1 S2 132.0(3) . 10_556 ?
In1 S1 Ag1 90.76(17) . . ?
C4 S1 Ag1 120.3(11) . . ?
C4 S1 In1 116.0(10) . . ?
C1 S2 In1 92.3(13) . . ?
O1 C1 S2 122(2) . . ?
O1 C1 C20 118(3) . . ?
C20 C1 S2 117(3) . . ?
S1 C4 C6 127(2) . . ?
O2 C4 S1 118(2) . . ?
O2 C4 C6 114(3) . . ?
C6 O4 C12 103(5) . . ?
O4 C6 C4 119(3) . . ?
C8 C6 C4 131(2) . . ?
C8 C6 O4 109(3) . . ?
C6 C8 C10 111(3) . . ?
C8 C10 H10 126.2 . . ?
C12 C10 C8 108(4) . . ?
C12 C10 H10 126.2 . . ?
C10 C12 O4 107(4) . . ?
C14 O3 C20 103(3) . . ?
O3 C14 H14 125.5 . . ?
C16 C14 O3 109(4) . . ?
C16 C14 H14 125.5 . . ?
C14 C16 H16 121.9 . . ?
C14 C16 C18 116(4) . . ?
C18 C16 H16 121.9 . . ?
C16 C18 H18 131.0 . . ?
C20 C18 C16 98(3) . . ?
C20 C18 H18 131.0 . . ?
O3 C20 C1 127(3) . . ?
C18 C20 C1 119(3) . . ?
C18 C20 O3 114(2) . . ?
C22 P2 Ag1 118(4) . . ?
C22 P2 C2 104(2) . . ?
C2 P2 Ag1 115.0(19) . . ?
C11 P2 Ag1 110(2) . . ?
C11 P2 C22 106.1(19) . . ?
C11 P2 C2 102(4) . . ?
C24 C22 P2 115(2) . . ?
C15 C22 P2 127(3) . . ?
C15 C22 C24 118(3) . . ?
C22 C24 H24 121.0 . . ?
C26 C24 C22 118(3) . . ?
C26 C24 H24 121.0 . . ?
C24 C26 H26 119.6 . . ?
C28 C26 C24 121(4) . . ?
C28 C26 H26 119.6 . . ?
C26 C28 H28 119.1 . . ?
C26 C28 C7 122(3) . . ?
C7 C28 H28 119.1 . . ?
C28 C7 H7 120.3 . . ?
C15 C7 C28 119(3) . . ?
C15 C7 H7 120.3 . . ?
C22 C15 H15 119.4 . . ?
C7 C15 C22 121(3) . . ?
C7 C15 H15 119.4 . . ?
C17 C2 P2 117(2) . . ?
C17 C2 C21 120(3) . . ?
C21 C2 P2 123(2) . . ?
C2 C17 H17 120.5 . . ?
C2 C17 C9 119(2) . . ?
C9 C17 H17 120.5 . . ?
C17 C9 H9 119.3 . . ?
C17 C9 C19 121(3) . . ?
C19 C9 H9 119.3 . . ?
C9 C19 H19 120.9 . . ?
C5 C19 C9 118(3) . . ?
C5 C19 H19 120.9 . . ?
C19 C5 H5 120.6 . . ?
C19 C5 C21 119(3) . . ?
C21 C5 H5 120.6 . . ?
C2 C21 C5 122(3) . . ?
C2 C21 H21 119.0 . . ?
C5 C21 H21 119.0 . . ?
C23 C11 P2 121(3) . . ?
C23 C11 C27 114(3) . . ?
C27 C11 P2 125(3) . . ?
C11 C23 H23 118.4 . . ?
C11 C23 C3 123(3) . . ?
C3 C23 H23 118.3 . . ?
C23 C3 H3 120.3 . . ?
C25 C3 C23 119(3) . . ?
C25 C3 H3 120.3 . . ?
C3 C25 H25 118.7 . . ?
C3 C25 C13 123(4) . . ?
C13 C25 H25 118.7 . . ?
C25 C13 H13 120.3 . . ?
C25 C13 C27 119(3) . . ?
C27 C13 H13 120.3 . . ?
C11 C27 C13 121(3) . . ?
C11 C27 H27 119.7 . . ?
C13 C27 H27 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
Ag1 S1 C4 C6 -93(3) . . . . ?
Ag1 S1 C4 O2 89(3) . . . . ?
Ag1 P2 C22 C24 44(3) . . . . ?
Ag1 P2 C22 C15 -139(3) . . . . ?
Ag1 P2 C2 C17 37(5) . . . . ?
Ag1 P2 C2 C21 -142(3) . . . . ?
Ag1 P2 C11 C23 49(4) . . . . ?
Ag1 P2 C11 C27 -132(3) . . . . ?
In1 S1 C4 C6 160(2) . . . . ?
In1 S1 C4 O2 -19(3) . . . . ?
In1 S2 C1 O1 -16(2) . . . . ?
In1 S2 C1 C20 -175.0(18) . . . . ?
S1 C4 C6 O4 16(5) . . . . ?
S1 C4 C6 C8 -178(4) . . . . ?
S2 C1 C20 O3 -14(3) . . . . ?
S2 C1 C20 C18 174(2) . . . . ?
O1 C1 C20 O3 -174(2) . . . . ?
O1 C1 C20 C18 14(4) . . . . ?
C4 C6 C8 C10 176(4) . . . . ?
O4 C6 C8 C10 -17(6) . . . . ?
C6 O4 C12 C10 0(6) . . . . ?
C6 C8 C10 C12 17(7) . . . . ?
C8 C10 C12 O4 -10(6) . . . . ?
C12 O4 C6 C4 179(3) . . . . ?
C12 O4 C6 C8 10(5) . . . . ?
O2 C4 C6 O4 -165(4) . . . . ?
O2 C4 C6 C8 0(5) . . . . ?
O3 C14 C16 C18 4(6) . . . . ?
C14 O3 C20 C1 -174(3) . . . . ?
C14 O3 C20 C18 -1(3) . . . . ?
C14 C16 C18 C20 -4(5) . . . . ?
C16 C18 C20 C1 176(2) . . . . ?
C16 C18 C20 O3 3(3) . . . . ?
C20 O3 C14 C16 -2(5) . . . . ?
P2 C22 C24 C26 -177(3) . . . . ?
P2 C22 C15 C7 178(3) . . . . ?
P2 C2 C17 C9 -180(3) . . . . ?
P2 C2 C21 C5 -178(4) . . . . ?
P2 C11 C23 C3 180(2) . . . . ?
P2 C11 C27 C13 -177(2) . . . . ?
C22 P2 C2 C17 -94.3(19) . . . . ?
C22 P2 C2 C21 87(4) . . . . ?
C22 P2 C11 C23 178(2) . . . . ?
C22 P2 C11 C27 -3(3) . . . . ?
C22 C24 C26 C28 -8(6) . . . . ?
C24 C22 C15 C7 -5(5) . . . . ?
C24 C26 C28 C7 8(6) . . . . ?
C26 C28 C7 C15 -7(6) . . . . ?
C28 C7 C15 C22 5(5) . . . . ?
C15 C22 C24 C26 6(5) . . . . ?
C2 P2 C22 C24 173(2) . . . . ?
C2 P2 C22 C15 -10(4) . . . . ?
C2 P2 C11 C23 -73(3) . . . . ?
C2 P2 C11 C27 105(4) . . . . ?
C2 C17 C9 C19 1(5) . . . . ?
C17 C2 C21 C5 3(5) . . . . ?
C17 C9 C19 C5 -2(5) . . . . ?
C9 C19 C5 C21 4(5) . . . . ?
C19 C5 C21 C2 -4(5) . . . . ?
C21 C2 C17 C9 -1(4) . . . . ?
C11 P2 C22 C24 -80(3) . . . . ?
C11 P2 C22 C15 97(3) . . . . ?
C11 P2 C2 C17 155(2) . . . . ?
C11 P2 C2 C21 -23(5) . . . . ?
C11 C23 C3 C25 2(5) . . . . ?
C23 C11 C27 C13 1(3) . . . . ?
C23 C3 C25 C13 -7(6) . . . . ?
C3 C25 C13 C27 9(6) . . . . ?
C25 C13 C27 C11 -6(5) . . . . ?
C27 C11 C23 C3 1(3) . . . . ?

_smtbx_masks_special_details     ?
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 0.363 0.250 13.0 1.3 ?
2 0.000 0.637 0.750 13.0 1.2 ?
3 0.500 0.137 0.750 13.0 1.2 ?
4 0.500 0.863 0.250 13.0 1.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
;
_oxdiff_exptl_absorpt_empirical_full_max 1.315
_oxdiff_exptl_absorpt_empirical_full_min 0.760
####################################################################### 
# 
# 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_sad
_database_code_depnum_ccdc_archive 'CCDC 2211082'
loop_
_audit_author_name
_audit_author_address
'KRISHNA KUMAR'
;BANARAS HINDU UNIVERSITY VARANASI
India
;
_audit_update_record             
;
2022-10-04 deposited with the CCDC.	2023-10-28 downloaded from the CCDC.
;
_audit_creation_date             2022-10-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H8 O4 S2'
_chemical_formula_sum            'C11 H8 O4 S2'
_chemical_formula_weight         268.29
_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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.181(5)
_cell_length_b                   4.3683(9)
_cell_length_c                   13.630(3)
_cell_angle_alpha                90
_cell_angle_beta                 114.289(8)
_cell_angle_gamma                90
_cell_volume                     1203.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3673
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      26.18
_cell_measurement_theta_min      3.06
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.440
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1722 before and 0.0948 after correction.
The Ratio of minimum to maximum transmission is 0.6069.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod-shape
_exptl_crystal_F_000             552
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7386
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         4.503
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                874
_reflns_number_total             1035
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         1035
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0799
_refine_ls_restrained_S_all      1.136
_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)+(0.1365P)²+2.5641P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2327
_refine_ls_wR_factor_ref         0.2438
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid body (RIGU) restrains
 C4, C5, C6, O2, C3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Others
 Fixed Sof: H1A(0.5) H1B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6)
;
_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
S1 S 0.48249(7) 0.4455(3) 0.62994(10) 0.0763(7) Uani 1 1 d . . . . .
O1 O 0.3720(2) 0.4306(11) 0.6572(3) 0.1070(15) Uani 1 1 d . . . . .
C2 C 0.3989(3) 0.3487(12) 0.6004(4) 0.0738(13) Uani 1 1 d . . . . .
C3 C 0.3670(2) 0.1622(12) 0.5052(3) 0.0701(11) Uani 1 1 d . . . . .
C4 C 0.3953(3) 0.0763(12) 0.4391(4) 0.0771(12) Uani 1 1 d . . . . .
H4 H 0.437442 0.118596 0.443628 0.093 Uiso 1 1 calc R U . . .
O2 O 0.3045(2) 0.0558(12) 0.4717(4) 0.1140(15) Uani 1 1 d . . . . .
C1 C 0.500000 0.6644(16) 0.750000 0.092(2) Uani 1 2 d S T P . .
H1A H 0.537613 0.795745 0.761807 0.110 Uiso 0.5 1 calc R U P . .
H1B H 0.462387 0.795745 0.738194 0.110 Uiso 0.5 1 calc R U P . .
C5 C 0.3422(4) -0.1007(17) 0.3583(6) 0.1118(18) Uani 1 1 d . . . . .
H5 H 0.345388 -0.195656 0.299563 0.134 Uiso 1 1 calc R U . . .
C6 C 0.2920(4) -0.1089(19) 0.3779(6) 0.1162(18) Uani 1 1 d . . . . .
H6 H 0.252662 -0.208692 0.336590 0.139 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 C2 1.779(6) . ?
S1 C1 1.794(4) . ?
O1 C2 1.210(6) . ?
C2 C3 1.447(8) . ?
C3 C4 1.347(6) . ?
C3 O2 1.350(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.459(9) . ?
O2 C6 1.392(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C5 H5 0.9300 . ?
C5 C6 1.247(11) . ?
C6 H6 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 S1 C1 98.48(17) . . ?
O1 C2 S1 121.8(5) . . ?
O1 C2 C3 123.5(5) . . ?
C3 C2 S1 114.7(3) . . ?
C4 C3 C2 124.5(5) . . ?
C4 C3 O2 112.0(5) . . ?
O2 C3 C2 123.6(4) . . ?
C3 C4 H4 129.3 . . ?
C3 C4 C5 101.5(5) . . ?
C5 C4 H4 129.3 . . ?
C3 O2 C6 106.1(5) . . ?
S1 C1 S1 115.6(4) 2_656 . ?
S1 C1 H1A 108.4 2_656 . ?
S1 C1 H1A 108.4 . . ?
S1 C1 H1B 108.4 2_656 . ?
S1 C1 H1B 108.4 . . ?
H1A C1 H1B 107.4 . . ?
C4 C5 H5 124.2 . . ?
C6 C5 C4 111.6(7) . . ?
C6 C5 H5 124.2 . . ?
O2 C6 H6 125.6 . . ?
C5 C6 O2 108.9(8) . . ?
C5 C6 H6 125.6 . . ?

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
S1 C2 C3 C4 -3.2(6) . . . . ?
S1 C2 C3 O2 177.5(4) . . . . ?
O1 C2 C3 C4 177.9(5) . . . . ?
O1 C2 C3 O2 -1.5(8) . . . . ?
C2 S1 C1 S1 79.03(15) . . . 2_656 ?
C2 C3 C4 C5 -179.5(5) . . . . ?
C2 C3 O2 C6 179.4(5) . . . . ?
C3 C4 C5 C6 0.1(8) . . . . ?
C3 O2 C6 C5 0.1(8) . . . . ?
C4 C3 O2 C6 0.0(6) . . . . ?
C4 C5 C6 O2 -0.2(9) . . . . ?
O2 C3 C4 C5 -0.1(6) . . . . ?
C1 S1 C2 O1 -0.5(5) . . . . ?
C1 S1 C2 C3 -179.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1febe_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2211078'
loop_
_audit_author_name
_audit_author_address
'KRISHNA KUMAR'
;BANARAS HINDU UNIVERSITY VARANASI
India
;
_audit_update_record             
;
2022-10-04 deposited with the CCDC.	2023-10-28 downloaded from the CCDC.
;
_audit_creation_date             2022-08-23
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H12 In O8 S4, C6 H16 N'
_chemical_formula_sum            'C26 H29.80 In N O8 S4'
_chemical_formula_weight         727.37
_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'
In In -0.7276 1.3100 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   11.341(3)
_cell_length_b                   18.830(6)
_cell_length_c                   14.472(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.209(14)
_cell_angle_gamma                90
_cell_volume                     3058.8(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1099 before and 0.0700 after correction.
The Ratio of minimum to maximum transmission is 0.6249.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            lightbrown
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block-shape
_exptl_crystal_F_000             1479
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36004
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.824
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4941
_reflns_number_total             5378
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.00193(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         5378
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.184
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+6.4071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0670
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C13) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
3. Rigid body (RIGU) restrains
 O4, C7, C10, C9, C8, C11, O5, C13, C12
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
4. Others
 Fixed Sof: O4(0.6) C10(0.6) H10(0.6) C9(0.6) H9(0.6) C8(0.6) H8(0.6) C11(0.4)
 H11(0.4) O5(0.4) C13(0.4) H13(0.4) C12(0.4) H12(0.4)
5.a Ternary CH refined with riding coordinates:
 C27(H27), C24(H24)
5.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B)
5.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C9(H9), C8(H8), C21(H21), C23(H23), C5(H5), C16(H16), C22(H22),
 C4(H4), C3(H3), C17(H17), C18(H18), C11(H11), C13(H13), C12(H12)
5.d Fitted pentagon refined as free rotating group:
 O4(C7,C10,C9,C8)
5.e Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C25(H25A,H25B,H25C), C29(H29A,H29B,
 H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.27602(2) 0.56179(2) 0.77882(2) 0.01465(8) Uani 1 1 d . . . . .
S1 S 0.14423(7) 0.47683(4) 0.85023(6) 0.02054(19) Uani 1 1 d . . . . .
S4 S 0.15538(7) 0.67125(4) 0.74194(6) 0.01907(19) Uani 1 1 d . . . . .
S2 S 0.37551(7) 0.55093(5) 0.63375(6) 0.02056(19) Uani 1 1 d . . . . .
S3 S 0.45904(7) 0.56414(5) 0.89761(6) 0.01959(18) Uani 1 1 d . . . . .
O1 O 0.3302(2) 0.41869(12) 0.79441(17) 0.0238(5) Uani 1 1 d . . . . .
O8 O 0.1865(2) 0.64717(12) 0.92307(16) 0.0260(6) Uani 1 1 d . . . . .
O3 O 0.1556(2) 0.51014(13) 0.62351(17) 0.0262(6) Uani 1 1 d . . . . .
O9 O 0.0591(2) 0.80415(13) 0.81471(17) 0.0283(6) Uani 1 1 d . . . . .
O2 O 0.2953(2) 0.28575(12) 0.84789(18) 0.0276(6) Uani 1 1 d . . . . .
N1 N 0.4882(2) 0.82035(13) 0.74676(18) 0.0147(6) Uani 1 1 d . . . . .
H1A H 0.506681 0.775151 0.759654 0.018 Uiso 1 1 calc R U . . .
H1B H 0.548995 0.839394 0.722864 0.018 Uiso 1 1 calc R U . . .
O6 O 0.4766(2) 0.67421(12) 0.78839(18) 0.0274(6) Uani 1 1 d . . . . .
O7 O 0.7140(2) 0.68730(16) 0.82625(19) 0.0403(7) Uani 1 1 d . . . . .
O4 O 0.1191(2) 0.4718(2) 0.4436(2) 0.0169(10) Uani 0.6 1 d G . P A 1
C7 C 0.2340(2) 0.49397(15) 0.48563(15) 0.0150(6) Uani 1 1 d G . . . .
C10 C 0.3115(2) 0.4908(2) 0.4169(2) 0.0169(12) Uani 0.6 1 d G . P A 1
H10 H 0.392004 0.502452 0.425670 0.020 Uiso 0.6 1 calc R U P A 1
C9 C 0.2445(4) 0.4666(2) 0.33232(19) 0.0164(12) Uani 0.6 1 d G . P A 1
H9 H 0.273466 0.459623 0.276022 0.020 Uiso 0.6 1 calc R U P A 1
C8 C 0.1256(3) 0.4548(2) 0.34882(19) 0.0171(11) Uani 0.6 1 d G . P A 1
H8 H 0.063011 0.438838 0.305227 0.021 Uiso 0.6 1 calc R U P A 1
C27 C 0.4793(3) 0.85749(17) 0.8376(2) 0.0186(7) Uani 1 1 d . . . . .
H27 H 0.472491 0.908688 0.825841 0.022 Uiso 1 1 calc R U . . .
C6 C 0.2420(3) 0.51566(16) 0.5804(2) 0.0181(7) Uani 1 1 d . . . . .
C21 C 0.1009(3) 0.78777(17) 0.9677(2) 0.0193(7) Uani 1 1 d . . . . .
H21 H 0.127316 0.767224 1.025428 0.023 Uiso 1 1 calc R U . . .
C2 C 0.2093(3) 0.33649(17) 0.8574(2) 0.0190(7) Uani 1 1 d . . . . .
C14 C 0.5293(3) 0.63098(17) 0.8436(2) 0.0180(7) Uani 1 1 d . . . . .
C1 C 0.2391(3) 0.40815(17) 0.8301(2) 0.0166(7) Uani 1 1 d . . . . .
C20 C 0.1042(3) 0.75863(17) 0.8839(2) 0.0187(7) Uani 1 1 d . . . . .
C15 C 0.6595(3) 0.63204(19) 0.8650(2) 0.0222(8) Uani 1 1 d . . . . .
C24 C 0.3811(3) 0.82136(17) 0.6718(2) 0.0181(7) Uani 1 1 d . . . . .
H24 H 0.315035 0.797341 0.695757 0.022 Uiso 1 1 calc R U . . .
C23 C 0.0258(3) 0.86431(19) 0.8592(3) 0.0320(9) Uani 1 1 d . . . . .
H23 H -0.008085 0.904649 0.829246 0.038 Uiso 1 1 calc R U . . .
C5 C 0.2523(3) 0.22329(19) 0.8769(3) 0.0291(9) Uani 1 1 d . . . . .
H5 H 0.292297 0.180090 0.878319 0.035 Uiso 1 1 calc R U . . .
C26 C 0.3434(3) 0.89693(18) 0.6461(3) 0.0262(8) Uani 1 1 d . . . . .
H26A H 0.318214 0.919960 0.699136 0.039 Uiso 1 1 calc R U . . .
H26B H 0.278685 0.896304 0.595483 0.039 Uiso 1 1 calc R U . . .
H26C H 0.409441 0.922374 0.627384 0.039 Uiso 1 1 calc R U . . .
C19 C 0.1513(3) 0.68925(17) 0.8607(2) 0.0165(7) Uani 1 1 d . . . . .
C28 C 0.3692(3) 0.83272(19) 0.8777(2) 0.0269(8) Uani 1 1 d . . . . .
H28A H 0.298932 0.847813 0.837484 0.040 Uiso 1 1 calc R U . . .
H28B H 0.369486 0.852887 0.938630 0.040 Uiso 1 1 calc R U . . .
H28C H 0.369764 0.781854 0.882162 0.040 Uiso 1 1 calc R U . . .
C16 C 0.7424(3) 0.5881(2) 0.9102(3) 0.0305(9) Uani 1 1 d . . . . .
H16 H 0.728740 0.546650 0.941975 0.037 Uiso 1 1 calc R U . . .
C22 C 0.0493(3) 0.85596(19) 0.9517(3) 0.0311(9) Uani 1 1 d . . . . .
H22 H 0.034726 0.888653 0.996929 0.037 Uiso 1 1 calc R U . . .
C25 C 0.4120(3) 0.77963(19) 0.5883(2) 0.0278(8) Uani 1 1 d . . . . .
H25A H 0.476174 0.802782 0.563664 0.042 Uiso 1 1 calc R U . . .
H25B H 0.343522 0.777433 0.541041 0.042 Uiso 1 1 calc R U . . .
H25C H 0.435775 0.732378 0.607736 0.042 Uiso 1 1 calc R U . . .
C4 C 0.1452(4) 0.2324(2) 0.9032(3) 0.0334(9) Uani 1 1 d . . . . .
H4 H 0.098394 0.197663 0.925652 0.040 Uiso 1 1 calc R U . . .
C29 C 0.5929(3) 0.84357(19) 0.9039(2) 0.0283(8) Uani 1 1 d . . . . .
H29A H 0.597748 0.794036 0.919711 0.042 Uiso 1 1 calc R U . . .
H29B H 0.592527 0.871177 0.959671 0.042 Uiso 1 1 calc R U . . .
H29C H 0.660359 0.856692 0.874467 0.042 Uiso 1 1 calc R U . . .
C3 C 0.1167(4) 0.3056(2) 0.8900(3) 0.0360(10) Uani 1 1 d . . . . .
H3 H 0.047172 0.327920 0.901684 0.043 Uiso 1 1 calc R U . . .
C17 C 0.8547(4) 0.6178(3) 0.8993(3) 0.0482(13) Uani 1 1 d . . . . .
H17 H 0.929265 0.599850 0.923208 0.058 Uiso 1 1 calc R U . . .
C18 C 0.8326(4) 0.6763(3) 0.8485(3) 0.0549(14) Uani 1 1 d . . . . .
H18 H 0.890960 0.705819 0.830591 0.066 Uiso 1 1 calc R U . . .
C11 C 0.1405(9) 0.4738(5) 0.4168(7) 0.0177(16) Uani 0.4 1 d . . P A 2
H11 H 0.060597 0.470274 0.424106 0.021 Uiso 0.4 1 calc R U P A 2
O5 O 0.3382(6) 0.4908(4) 0.4416(4) 0.0179(12) Uani 0.4 1 d . U P A 2
C13 C 0.3027(9) 0.4693(5) 0.3501(6) 0.0196(14) Uani 0.4 1 d . U P A 2
H13 H 0.352565 0.462476 0.305153 0.023 Uiso 0.4 1 calc R U P A 2
C12 C 0.1871(10) 0.4605(4) 0.3379(6) 0.0187(16) Uani 0.4 1 d . . P A 2
H12 H 0.142588 0.446669 0.281809 0.022 Uiso 0.4 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
In1 S1 2.5105(10) . ?
In1 S4 2.4891(10) . ?
In1 S2 2.5296(10) . ?
In1 S3 2.4994(10) . ?
S1 C1 1.734(3) . ?
S4 C19 1.758(3) . ?
S2 C6 1.731(3) . ?
S3 C14 1.734(3) . ?
O1 C1 1.235(4) . ?
O8 C19 1.225(4) . ?
O3 C6 1.238(4) . ?
O9 C20 1.361(4) . ?
O9 C23 1.382(4) . ?
O2 C2 1.386(4) . ?
O2 C5 1.363(4) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C27 1.505(4) . ?
N1 C24 1.509(4) . ?
O6 C14 1.234(4) . ?
O7 C15 1.371(4) . ?
O7 C18 1.353(5) . ?
O4 C7 1.4200 . ?
O4 C8 1.4200 . ?
C7 C10 1.4200 . ?
C7 C6 1.421(4) . ?
C7 C11 1.400(11) . ?
C7 O5 1.421(7) . ?
C10 H10 0.9300 . ?
C10 C9 1.4200 . ?
C9 H9 0.9300 . ?
C9 C8 1.4200 . ?
C8 H8 0.9300 . ?
C27 H27 0.9800 . ?
C27 C28 1.523(5) . ?
C27 C29 1.516(5) . ?
C21 H21 0.9300 . ?
C21 C20 1.337(5) . ?
C21 C22 1.416(5) . ?
C2 C1 1.459(5) . ?
C2 C3 1.343(5) . ?
C14 C15 1.464(5) . ?
C20 C19 1.469(4) . ?
C15 C16 1.350(5) . ?
C24 H24 0.9800 . ?
C24 C26 1.517(5) . ?
C24 C25 1.523(5) . ?
C23 H23 0.9300 . ?
C23 C22 1.337(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.334(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C16 H16 0.9300 . ?
C16 C17 1.421(6) . ?
C22 H22 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C3 1.424(5) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C3 H3 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.328(7) . ?
C18 H18 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.348(14) . ?
O5 C13 1.388(10) . ?
C13 H13 0.9300 . ?
C13 C12 1.308(14) . ?
C12 H12 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 In1 S2 130.73(3) . . ?
S4 In1 S1 105.94(4) . . ?
S4 In1 S2 100.70(3) . . ?
S4 In1 S3 120.66(3) . . ?
S3 In1 S1 102.29(3) . . ?
S3 In1 S2 98.47(4) . . ?
C1 S1 In1 89.19(11) . . ?
C19 S4 In1 92.33(11) . . ?
C6 S2 In1 86.32(11) . . ?
C14 S3 In1 95.33(12) . . ?
C20 O9 C23 105.8(3) . . ?
C5 O2 C2 106.0(3) . . ?
H1A N1 H1B 107.1 . . ?
C27 N1 H1A 107.7 . . ?
C27 N1 H1B 107.7 . . ?
C27 N1 C24 118.4(2) . . ?
C24 N1 H1A 107.7 . . ?
C24 N1 H1B 107.7 . . ?
C18 O7 C15 106.1(3) . . ?
C8 O4 C7 108.0 . . ?
O4 C7 C6 115.2(2) . . ?
C10 C7 O4 108.0 . . ?
C10 C7 C6 136.7(2) . . ?
C11 C7 C6 134.6(5) . . ?
C11 C7 O5 105.2(5) . . ?
O5 C7 C6 120.1(3) . . ?
C7 C10 H10 126.0 . . ?
C7 C10 C9 108.0 . . ?
C9 C10 H10 126.0 . . ?
C10 C9 H9 126.0 . . ?
C8 C9 C10 108.0 . . ?
C8 C9 H9 126.0 . . ?
O4 C8 C9 108.0 . . ?
O4 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
N1 C27 H27 108.6 . . ?
N1 C27 C28 110.5(3) . . ?
N1 C27 C29 108.4(3) . . ?
C28 C27 H27 108.6 . . ?
C29 C27 H27 108.6 . . ?
C29 C27 C28 112.0(3) . . ?
O3 C6 S2 120.8(3) . . ?
O3 C6 C7 121.1(3) . . ?
C7 C6 S2 118.1(2) . . ?
C20 C21 H21 126.6 . . ?
C20 C21 C22 106.7(3) . . ?
C22 C21 H21 126.6 . . ?
O2 C2 C1 114.6(3) . . ?
C3 C2 O2 109.5(3) . . ?
C3 C2 C1 135.9(3) . . ?
O6 C14 S3 124.0(3) . . ?
O6 C14 C15 120.6(3) . . ?
C15 C14 S3 115.4(2) . . ?
O1 C1 S1 121.8(3) . . ?
O1 C1 C2 120.1(3) . . ?
C2 C1 S1 118.1(2) . . ?
O9 C20 C19 120.1(3) . . ?
C21 C20 O9 110.7(3) . . ?
C21 C20 C19 129.1(3) . . ?
O7 C15 C14 115.1(3) . . ?
C16 C15 O7 109.9(3) . . ?
C16 C15 C14 134.9(3) . . ?
N1 C24 H24 108.5 . . ?
N1 C24 C26 111.0(3) . . ?
N1 C24 C25 108.1(3) . . ?
C26 C24 H24 108.5 . . ?
C26 C24 C25 112.2(3) . . ?
C25 C24 H24 108.5 . . ?
O9 C23 H23 125.0 . . ?
C22 C23 O9 110.0(3) . . ?
C22 C23 H23 125.0 . . ?
O2 C5 H5 124.5 . . ?
C4 C5 O2 110.9(3) . . ?
C4 C5 H5 124.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O8 C19 S4 123.0(3) . . ?
O8 C19 C20 119.8(3) . . ?
C20 C19 S4 117.2(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C15 C16 H16 126.9 . . ?
C15 C16 C17 106.2(4) . . ?
C17 C16 H16 126.9 . . ?
C21 C22 H22 126.6 . . ?
C23 C22 C21 106.8(3) . . ?
C23 C22 H22 126.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C5 C4 H4 126.7 . . ?
C5 C4 C3 106.5(3) . . ?
C3 C4 H4 126.7 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C2 C3 C4 107.0(4) . . ?
C2 C3 H3 126.5 . . ?
C4 C3 H3 126.5 . . ?
C16 C17 H17 126.7 . . ?
C18 C17 C16 106.6(4) . . ?
C18 C17 H17 126.7 . . ?
O7 C18 H18 124.4 . . ?
C17 C18 O7 111.3(4) . . ?
C17 C18 H18 124.4 . . ?
C7 C11 H11 126.1 . . ?
C12 C11 C7 107.7(8) . . ?
C12 C11 H11 126.1 . . ?
C13 O5 C7 107.1(6) . . ?
O5 C13 H13 125.8 . . ?
C12 C13 O5 108.3(8) . . ?
C12 C13 H13 125.8 . . ?
C11 C12 H12 124.2 . . ?
C13 C12 C11 111.6(8) . . ?
C13 C12 H12 124.2 . . ?

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
In1 S1 C1 O1 1.3(3) . . . . ?
In1 S1 C1 C2 -179.2(2) . . . . ?
In1 S4 C19 O8 -9.2(3) . . . . ?
In1 S4 C19 C20 170.1(2) . . . . ?
In1 S2 C6 O3 1.6(3) . . . . ?
In1 S2 C6 C7 -179.1(2) . . . . ?
In1 S3 C14 O6 22.3(3) . . . . ?
In1 S3 C14 C15 -155.5(2) . . . . ?
S3 C14 C15 O7 -176.5(2) . . . . ?
S3 C14 C15 C16 8.7(5) . . . . ?
O9 C20 C19 S4 4.1(4) . . . . ?
O9 C20 C19 O8 -176.6(3) . . . . ?
O9 C23 C22 C21 0.4(4) . . . . ?
O2 C2 C1 S1 -173.8(2) . . . . ?
O2 C2 C1 O1 5.7(4) . . . . ?
O2 C2 C3 C4 0.9(4) . . . . ?
O2 C5 C4 C3 0.2(5) . . . . ?
O6 C14 C15 O7 5.6(5) . . . . ?
O6 C14 C15 C16 -169.2(4) . . . . ?
O7 C15 C16 C17 0.3(4) . . . . ?
O4 C7 C10 C9 0.0 . . . . ?
O4 C7 C6 S2 -174.4(2) . . . . ?
O4 C7 C6 O3 5.0(4) . . . . ?
C7 O4 C8 C9 0.0 . . . . ?
C7 C10 C9 C8 0.0 . . . . ?
C7 C11 C12 C13 0.8(11) . . . . ?
C7 O5 C13 C12 0.4(9) . . . . ?
C10 C7 C6 S2 2.4(5) . . . . ?
C10 C7 C6 O3 -178.2(3) . . . . ?
C10 C9 C8 O4 0.0 . . . . ?
C8 O4 C7 C10 0.0 . . . . ?
C8 O4 C7 C6 177.7(3) . . . . ?
C27 N1 C24 C26 57.3(4) . . . . ?
C27 N1 C24 C25 -179.2(3) . . . . ?
C6 C7 C10 C9 -176.9(4) . . . . ?
C6 C7 C11 C12 178.4(5) . . . . ?
C6 C7 O5 C13 -179.0(5) . . . . ?
C21 C20 C19 S4 -173.6(3) . . . . ?
C21 C20 C19 O8 5.8(5) . . . . ?
C2 O2 C5 C4 0.4(4) . . . . ?
C14 C15 C16 C17 175.3(4) . . . . ?
C1 C2 C3 C4 -179.7(4) . . . . ?
C20 O9 C23 C22 0.0(4) . . . . ?
C20 C21 C22 C23 -0.7(4) . . . . ?
C15 O7 C18 C17 -0.5(5) . . . . ?
C15 C16 C17 C18 -0.6(5) . . . . ?
C24 N1 C27 C28 51.9(4) . . . . ?
C24 N1 C27 C29 175.0(3) . . . . ?
C23 O9 C20 C21 -0.4(4) . . . . ?
C23 O9 C20 C19 -178.5(3) . . . . ?
C5 O2 C2 C1 179.6(3) . . . . ?
C5 O2 C2 C3 -0.8(4) . . . . ?
C5 C4 C3 C2 -0.7(5) . . . . ?
C16 C17 C18 O7 0.7(5) . . . . ?
C22 C21 C20 O9 0.7(4) . . . . ?
C22 C21 C20 C19 178.5(3) . . . . ?
C3 C2 C1 S1 6.8(6) . . . . ?
C3 C2 C1 O1 -173.7(4) . . . . ?
C18 O7 C15 C14 -176.0(3) . . . . ?
C18 O7 C15 C16 0.1(4) . . . . ?
C11 C7 C6 S2 -168.8(7) . . . . ?
C11 C7 C6 O3 10.6(8) . . . . ?
C11 C7 O5 C13 0.1(8) . . . . ?
O5 C7 C6 S2 10.0(5) . . . . ?
O5 C7 C6 O3 -170.6(5) . . . . ?
O5 C7 C11 C12 -0.5(9) . . . . ?
O5 C13 C12 C11 -0.8(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_in_22by_rt
_database_code_depnum_ccdc_archive 'CCDC 2211080'
loop_
_audit_author_name
_audit_author_address
'KRISHNA KUMAR'
;BANARAS HINDU UNIVERSITY VARANASI
India
;
_audit_update_record             
;
2022-10-04 deposited with the CCDC.	2023-10-28 downloaded from the CCDC.
;
_audit_creation_date             2022-08-23
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H17 In N2 O6 S3'
_chemical_formula_sum            'C25 H17 In N2 O6 S3'
_chemical_formula_weight         652.40
_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'
In In -0.7276 1.3100 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.2359(3)
_cell_length_b                   11.5628(5)
_cell_length_c                   24.6971(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.274(3)
_cell_angle_gamma                90
_cell_volume                     2621.68(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6729
_cell_measurement_temperature    250.00(2)
_cell_measurement_theta_max      27.2650
_cell_measurement_theta_min      2.8460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            28201
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.833
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      250.00(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 119.30   0.35    5.00    --   29.89  54.00 120.00  538
  2  ω    -69.00 119.30   0.35    5.00    --   29.89  54.00-180.00  538
  3  ω    -67.00 116.05   0.35    5.00    --   29.89  54.00 -60.00  523
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0018411000
_diffrn_orient_matrix_UB_12      0.0601999000
_diffrn_orient_matrix_UB_13      0.0054042000
_diffrn_orient_matrix_UB_21      0.0636430000
_diffrn_orient_matrix_UB_22      -0.0053916000
_diffrn_orient_matrix_UB_23      0.0186551000
_diffrn_orient_matrix_UB_31      0.0437679000
_diffrn_orient_matrix_UB_32      0.0104177000
_diffrn_orient_matrix_UB_33      -0.0213922000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5002
_reflns_number_total             5995
_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       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_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         1.441
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5995
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0507P)²+3.5427P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1145
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{C23, O7}
{C26, O6}
3. Restrained distances
 C14-C15 \\sim C14-C13 \\sim C13-C12
 with sigma of 0.02
 O2-C15 \\sim O2-C12
 with sigma of 0.02
 O4-C17 \\sim O4-C20
 with sigma of 0.02
 C20-C19 \\sim C19-C18 \\sim C18-C17
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C23) = Uanis(O7)
Uanis(C26) = Uanis(O6)
5. Others
 Sof(H25)=1-FVAR(1)
 Sof(H25A)=FVAR(1)
 Sof(H24)=1-FVAR(2)
 Sof(H24A)=FVAR(2)
 Fixed Sof: C23(0.2) H23(0.2) O7(0.8) C26(0.8) H26(0.8) O6(0.2)
6.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C1(H1), C4(H4), C2(H2), C3(H3), C7(H7), C8(H8), C10(H10), C26(H26),
 C18(H18), C9(H9), C15(H15), C24(H24), C24(H24A), C13(H13), C14(H14), C19(H19),
 C25(H25), C25(H25A), C20(H20)
;
_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
In01 In 0.58785(2) 0.61349(2) 0.62318(2) 0.03708(10) Uani 1 1 d . . . . .
S3 S 0.58041(10) 0.39742(8) 0.61591(4) 0.0484(2) Uani 1 1 d . . . . .
S1 S 0.38193(9) 0.68455(8) 0.55102(4) 0.0478(2) Uani 1 1 d . . . . .
S2 S 0.46649(13) 0.65103(11) 0.70702(5) 0.0616(3) Uani 1 1 d . . . . .
O1 O 0.5667(3) 0.8234(2) 0.60534(11) 0.0450(5) Uani 1 1 d . . . . .
N1 N 0.7458(3) 0.6334(2) 0.55834(11) 0.0360(6) Uani 1 1 d . . . . .
O2 O 0.4521(4) 1.0236(2) 0.56512(13) 0.0650(8) Uani 1 1 d D . . . .
N2 N 0.8045(3) 0.6862(3) 0.66501(13) 0.0446(7) Uani 1 1 d . . . . .
O3 O 0.2989(4) 0.4985(3) 0.65116(13) 0.0715(9) Uani 1 1 d . . . . .
C23 C 0.7052(4) 0.1610(2) 0.62111(14) 0.0615(8) Uani 0.2 1 d . . P A 1
H23 H 0.604955 0.171401 0.614505 0.074 Uiso 0.2 1 calc R U P A 1
O7 O 0.7052(4) 0.1610(2) 0.62111(14) 0.0615(8) Uani 0.8 1 d . . P A 2
O5 O 0.8633(3) 0.4398(3) 0.62696(15) 0.0730(9) Uani 1 1 d . . . . .
C5 C 0.8824(3) 0.6687(3) 0.57540(14) 0.0370(7) Uani 1 1 d . . . . .
O4 O 0.2589(4) 0.5956(4) 0.78416(13) 0.0815(11) Uani 1 1 d D . . . .
C6 C 0.9119(3) 0.7035(3) 0.63341(14) 0.0381(7) Uani 1 1 d . . . . .
C11 C 0.4553(4) 0.8163(3) 0.57170(15) 0.0420(8) Uani 1 1 d . . . . .
C1 C 0.7132(4) 0.6010(3) 0.50646(15) 0.0422(8) Uani 1 1 d . . . . .
H1 H 0.618948 0.576221 0.495198 0.051 Uiso 1 1 calc R U . . .
C12 C 0.3824(4) 0.9212(3) 0.54995(16) 0.0484(9) Uani 1 1 d D . . . .
C21 C 0.7671(4) 0.3665(3) 0.62373(16) 0.0462(8) Uani 1 1 d . . . . .
C22 C 0.8074(5) 0.2442(3) 0.62681(16) 0.0511(9) Uani 1 1 d . . . . .
C4 C 0.9870(4) 0.6715(3) 0.53919(18) 0.0515(9) Uani 1 1 d . . . . .
H4 H 1.080955 0.696388 0.550925 0.062 Uiso 1 1 calc R U . . .
C16 C 0.3237(4) 0.5524(3) 0.69354(15) 0.0468(8) Uani 1 1 d . . . . .
C2 C 0.8128(5) 0.6029(3) 0.46909(17) 0.0519(9) Uani 1 1 d . . . . .
H2 H 0.786166 0.581034 0.433142 0.062 Uiso 1 1 calc R U . . .
C3 C 0.9521(5) 0.6376(4) 0.48591(18) 0.0573(10) Uani 1 1 d . . . . .
H3 H 1.022345 0.638281 0.461660 0.069 Uiso 1 1 calc R U . . .
C7 C 1.0433(4) 0.7539(3) 0.65438(19) 0.0550(10) Uani 1 1 d . . . . .
H7 H 1.117563 0.764482 0.632307 0.066 Uiso 1 1 calc R U . . .
C17 C 0.2279(4) 0.5371(4) 0.73612(16) 0.0522(9) Uani 1 1 d D . . . .
C8 C 1.0618(5) 0.7879(4) 0.7081(2) 0.0698(13) Uani 1 1 d . . . . .
H8 H 1.148150 0.823218 0.722339 0.084 Uiso 1 1 calc R U . . .
C10 C 0.8251(5) 0.7187(4) 0.71686(18) 0.0664(12) Uani 1 1 d . . . . .
H10 H 0.749983 0.706831 0.738443 0.080 Uiso 1 1 calc R U . . .
C26 C 0.9414(5) 0.1965(4) 0.6353(2) 0.0844(15) Uani 0.8 1 d . . P A 1
H26 H 1.029980 0.235475 0.639880 0.101 Uiso 0.8 1 calc R U P A 1
O6 O 0.9414(5) 0.1965(4) 0.6353(2) 0.0844(15) Uani 0.2 1 d . . P A 2
C18 C 0.1083(5) 0.4705(4) 0.7383(2) 0.0676(12) Uani 1 1 d D . . . .
H18 H 0.063799 0.423635 0.710689 0.081 Uiso 1 1 calc R U . . .
C9 C 0.9524(6) 0.7694(5) 0.7405(2) 0.0759(14) Uani 1 1 d . . . . .
H9 H 0.963490 0.790277 0.777088 0.091 Uiso 1 1 calc R U . . .
C15 C 0.3713(7) 1.1084(4) 0.5423(2) 0.0742(15) Uani 1 1 d D . . . .
H15 H 0.393881 1.186596 0.546089 0.089 Uiso 1 1 calc R U . . .
C24 C 0.7783(6) 0.0577(4) 0.6270(2) 0.0764(14) Uani 1 1 d . . . . .
H24 H 0.734281 -0.014725 0.625084 0.092 Uiso 0(37) 1 calc R U P A 1
H24A H 0.734281 -0.014725 0.625084 0.092 Uiso 1(37) 1 calc R U P A 2
C13 C 0.2591(6) 0.9430(5) 0.5173(2) 0.0757(14) Uani 1 1 d D . . . .
H13 H 0.192854 0.889412 0.501127 0.091 Uiso 1 1 calc R U . . .
C14 C 0.2515(7) 1.0661(5) 0.5127(2) 0.0884(19) Uani 1 1 d D . . . .
H14 H 0.178212 1.108777 0.493111 0.106 Uiso 1 1 calc R U . . .
C19 C 0.0647(6) 0.4863(5) 0.7905(2) 0.0853(17) Uani 1 1 d D . . . .
H19 H -0.013421 0.450720 0.804575 0.102 Uiso 1 1 calc R U . . .
C25 C 0.9200(6) 0.0756(4) 0.6357(2) 0.0840(17) Uani 1 1 d . . . . .
H25 H 0.992041 0.019372 0.641164 0.101 Uiso 1(37) 1 calc R U P A 1
H25A H 0.992041 0.019372 0.641164 0.101 Uiso 0(37) 1 calc R U P A 2
C20 C 0.1565(7) 0.5619(7) 0.8160(2) 0.107(2) Uani 1 1 d D . . . .
H20 H 0.151049 0.588296 0.851278 0.128 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
In01 S3 2.5052(10) . ?
In01 S1 2.5938(10) . ?
In01 S2 2.4980(10) . ?
In01 N1 2.292(3) . ?
In01 N2 2.308(3) . ?
S3 C21 1.751(4) . ?
S1 C11 1.722(4) . ?
S2 C16 1.748(4) . ?
O1 C11 1.252(4) . ?
N1 C5 1.349(4) . ?
N1 C1 1.337(4) . ?
O2 C12 1.380(5) . ?
O2 C15 1.321(5) . ?
N2 C6 1.342(5) . ?
N2 C10 1.328(5) . ?
O3 C16 1.218(5) . ?
C23 H23 0.9300 . ?
C23 C22 1.345(5) . ?
C23 C24 1.372(6) . ?
O7 C22 1.345(5) . ?
O7 C24 1.372(6) . ?
O5 C21 1.224(5) . ?
C5 C6 1.484(5) . ?
C5 C4 1.387(5) . ?
O4 C17 1.369(5) . ?
O4 C20 1.352(6) . ?
C6 C7 1.394(5) . ?
C11 C12 1.461(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.372(5) . ?
C12 C13 1.345(6) . ?
C21 C22 1.462(5) . ?
C22 C26 1.350(6) . ?
C22 O6 1.350(6) . ?
C4 H4 0.9300 . ?
C4 C3 1.377(6) . ?
C16 C17 1.457(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.368(6) . ?
C3 H3 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.376(6) . ?
C17 C18 1.352(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.373(7) . ?
C10 H10 0.9300 . ?
C10 C9 1.385(7) . ?
C26 H26 0.9300 . ?
C26 C25 1.412(7) . ?
O6 C25 1.412(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.406(7) . ?
C9 H9 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.349(8) . ?
C24 H24 0.9300 . ?
C24 H24A 0.9300 . ?
C24 C25 1.319(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.428(7) . ?
C14 H14 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.327(8) . ?
C25 H25 0.9300 . ?
C25 H25A 0.9300 . ?
C20 H20 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S3 In01 S1 104.74(3) . . ?
S2 In01 S3 102.79(4) . . ?
S2 In01 S1 98.79(4) . . ?
N1 In01 S3 93.69(7) . . ?
N1 In01 S1 87.88(7) . . ?
N1 In01 S2 159.89(7) . . ?
N1 In01 N2 71.91(10) . . ?
N2 In01 S3 114.27(8) . . ?
N2 In01 S1 136.63(8) . . ?
N2 In01 S2 90.65(8) . . ?
C21 S3 In01 100.17(13) . . ?
C11 S1 In01 80.86(12) . . ?
C16 S2 In01 97.26(13) . . ?
C5 N1 In01 117.2(2) . . ?
C1 N1 In01 123.2(2) . . ?
C1 N1 C5 119.3(3) . . ?
C15 O2 C12 107.2(4) . . ?
C6 N2 In01 117.0(2) . . ?
C10 N2 In01 124.1(3) . . ?
C10 N2 C6 118.8(3) . . ?
C22 C23 H23 126.9 . . ?
C22 C23 C24 106.2(4) . . ?
C24 C23 H23 126.9 . . ?
C22 O7 C24 106.2(4) . . ?
N1 C5 C6 116.8(3) . . ?
N1 C5 C4 120.0(3) . . ?
C4 C5 C6 123.3(3) . . ?
C20 O4 C17 105.6(4) . . ?
N2 C6 C5 116.8(3) . . ?
N2 C6 C7 121.0(3) . . ?
C7 C6 C5 122.2(3) . . ?
O1 C11 S1 121.5(3) . . ?
O1 C11 C12 120.1(3) . . ?
C12 C11 S1 118.3(3) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.9(4) . . ?
C2 C1 H1 118.6 . . ?
O2 C12 C11 115.4(3) . . ?
C13 C12 O2 109.9(4) . . ?
C13 C12 C11 134.6(4) . . ?
O5 C21 S3 124.4(3) . . ?
O5 C21 C22 119.2(4) . . ?
C22 C21 S3 116.4(3) . . ?
C23 C22 C21 121.0(4) . . ?
C23 C22 C26 110.2(4) . . ?
O7 C22 C21 121.0(4) . . ?
O7 C22 O6 110.2(4) . . ?
C26 C22 C21 128.8(4) . . ?
O6 C22 C21 128.8(4) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 C5 120.2(3) . . ?
C3 C4 H4 119.9 . . ?
O3 C16 S2 124.4(3) . . ?
O3 C16 C17 119.1(4) . . ?
C17 C16 S2 116.6(3) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.5(4) . . ?
C3 C2 H2 120.7 . . ?
C4 C3 H3 120.4 . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 H3 120.4 . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.3(4) . . ?
C8 C7 H7 120.3 . . ?
O4 C17 C16 118.6(4) . . ?
C18 C17 O4 110.0(4) . . ?
C18 C17 C16 131.3(4) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.7(4) . . ?
C9 C8 H8 120.1 . . ?
N2 C10 H10 118.3 . . ?
N2 C10 C9 123.5(5) . . ?
C9 C10 H10 118.3 . . ?
C22 C26 H26 126.9 . . ?
C22 C26 C25 106.2(4) . . ?
C25 C26 H26 126.9 . . ?
C22 O6 C25 106.2(4) . . ?
C17 C18 H18 126.9 . . ?
C17 C18 C19 106.2(5) . . ?
C19 C18 H18 126.9 . . ?
C8 C9 C10 117.7(4) . . ?
C8 C9 H9 121.1 . . ?
C10 C9 H9 121.1 . . ?
O2 C15 H15 124.7 . . ?
O2 C15 C14 110.7(4) . . ?
C14 C15 H15 124.7 . . ?
C23 C24 H24 124.8 . . ?
O7 C24 H24A 124.8 . . ?
C25 C24 C23 110.4(4) . . ?
C25 C24 O7 110.4(4) . . ?
C25 C24 H24 124.8 . . ?
C25 C24 H24A 124.8 . . ?
C12 C13 H13 127.3 . . ?
C12 C13 C14 105.4(5) . . ?
C14 C13 H13 127.3 . . ?
C15 C14 C13 106.8(4) . . ?
C15 C14 H14 126.6 . . ?
C13 C14 H14 126.6 . . ?
C18 C19 H19 126.6 . . ?
C20 C19 C18 106.8(4) . . ?
C20 C19 H19 126.6 . . ?
C26 C25 H25 126.5 . . ?
O6 C25 H25A 126.5 . . ?
C24 C25 C26 107.0(4) . . ?
C24 C25 O6 107.0(4) . . ?
C24 C25 H25 126.5 . . ?
C24 C25 H25A 126.5 . . ?
O4 C20 H20 124.3 . . ?
C19 C20 O4 111.5(5) . . ?
C19 C20 H20 124.3 . . ?

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
In01 S3 C21 O5 -5.1(4) . . . . ?
In01 S3 C21 C22 174.5(3) . . . . ?
In01 S1 C11 O1 4.1(3) . . . . ?
In01 S1 C11 C12 -174.5(3) . . . . ?
In01 S2 C16 O3 -6.7(4) . . . . ?
In01 S2 C16 C17 174.6(3) . . . . ?
In01 N1 C5 C6 -6.5(4) . . . . ?
In01 N1 C5 C4 173.7(3) . . . . ?
In01 N1 C1 C2 -173.6(3) . . . . ?
In01 N2 C6 C5 -2.9(4) . . . . ?
In01 N2 C6 C7 175.9(3) . . . . ?
In01 N2 C10 C9 -175.5(4) . . . . ?
S3 C21 C22 C23 3.2(5) . . . . ?
S3 C21 C22 O7 3.2(5) . . . . ?
S3 C21 C22 C26 -176.6(4) . . . . ?
S3 C21 C22 O6 -176.6(4) . . . . ?
S1 C11 C12 O2 -175.7(2) . . . . ?
S1 C11 C12 C13 4.1(6) . . . . ?
S2 C16 C17 O4 -3.0(5) . . . . ?
S2 C16 C17 C18 178.7(4) . . . . ?
O1 C11 C12 O2 5.7(5) . . . . ?
O1 C11 C12 C13 -174.6(4) . . . . ?
N1 C5 C6 N2 6.3(4) . . . . ?
N1 C5 C6 C7 -172.5(3) . . . . ?
N1 C5 C4 C3 -0.4(6) . . . . ?
N1 C1 C2 C3 1.1(6) . . . . ?
O2 C12 C13 C14 -0.8(5) . . . . ?
O2 C15 C14 C13 -0.4(6) . . . . ?
N2 C6 C7 C8 -1.0(6) . . . . ?
N2 C10 C9 C8 0.8(8) . . . . ?
O3 C16 C17 O4 178.2(4) . . . . ?
O3 C16 C17 C18 -0.1(7) . . . . ?
C23 C22 C26 C25 -1.0(6) . . . . ?
C23 C24 C25 C26 -0.4(7) . . . . ?
O7 C22 O6 C25 -1.0(6) . . . . ?
O7 C24 C25 O6 -0.4(7) . . . . ?
O5 C21 C22 C23 -177.2(4) . . . . ?
O5 C21 C22 O7 -177.2(4) . . . . ?
O5 C21 C22 C26 3.1(7) . . . . ?
O5 C21 C22 O6 3.1(7) . . . . ?
C5 N1 C1 C2 -0.5(5) . . . . ?
C5 C6 C7 C8 177.8(4) . . . . ?
C5 C4 C3 C2 1.0(6) . . . . ?
O4 C17 C18 C19 -1.3(5) . . . . ?
C6 N2 C10 C9 -0.3(7) . . . . ?
C6 C5 C4 C3 179.8(3) . . . . ?
C6 C7 C8 C9 1.5(7) . . . . ?
C11 C12 C13 C14 179.5(4) . . . . ?
C1 N1 C5 C6 180.0(3) . . . . ?
C1 N1 C5 C4 0.2(5) . . . . ?
C1 C2 C3 C4 -1.3(6) . . . . ?
C12 O2 C15 C14 -0.1(5) . . . . ?
C12 C13 C14 C15 0.8(6) . . . . ?
C21 C22 C26 C25 178.8(5) . . . . ?
C21 C22 O6 C25 178.8(5) . . . . ?
C22 C23 C24 C25 -0.3(6) . . . . ?
C22 O7 C24 C25 -0.3(6) . . . . ?
C22 C26 C25 C24 0.8(7) . . . . ?
C22 O6 C25 C24 0.8(7) . . . . ?
C4 C5 C6 N2 -173.9(3) . . . . ?
C4 C5 C6 C7 7.3(5) . . . . ?
C16 C17 C18 C19 177.1(5) . . . . ?
C7 C8 C9 C10 -1.3(8) . . . . ?
C17 O4 C20 C19 0.0(8) . . . . ?
C17 C18 C19 C20 1.3(7) . . . . ?
C10 N2 C6 C5 -178.4(3) . . . . ?
C10 N2 C6 C7 0.4(5) . . . . ?
C18 C19 C20 O4 -0.9(8) . . . . ?
C15 O2 C12 C11 -179.6(3) . . . . ?
C15 O2 C12 C13 0.6(5) . . . . ?
C24 C23 C22 C21 -179.0(4) . . . . ?
C24 C23 C22 C26 0.8(5) . . . . ?
C24 O7 C22 C21 -179.0(4) . . . . ?
C24 O7 C22 O6 0.8(5) . . . . ?
C20 O4 C17 C16 -177.9(5) . . . . ?
C20 O4 C17 C18 0.8(6) . . . . ?

_smtbx_masks_special_details     ?
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 0.236 0.026 0.244 13.8 0.2 ?
2 0.264 0.526 0.256 13.8 0.2 ?
3 0.736 0.474 0.744 13.8 0.2 ?
4 0.764 0.974 0.756 13.8 0.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.225
_oxdiff_exptl_absorpt_empirical_full_min 0.892
####################################################################### 
# 
# 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_cn3_auto
_database_code_depnum_ccdc_archive 'CCDC 2211083'
loop_
_audit_author_name
_audit_author_address
'KRISHNA KUMAR'
;BANARAS HINDU UNIVERSITY VARANASI
India
;
_audit_update_record             
;
2022-10-04 deposited with the CCDC.	2023-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H34 N6 O4'
_chemical_formula_weight         638.71

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'

_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                   11.8236(3)
_cell_length_b                   16.9993(4)
_cell_length_c                   17.1930(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.291(3)
_cell_angle_gamma                90
_cell_volume                     3376.46(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    29353
_cell_measurement_theta_min      2.4480
_cell_measurement_theta_max      26.4130

_exptl_crystal_description       rod-shape
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_F_000             1344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73642
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.396
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5920
_reflns_number_gt                4235
_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    ?
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_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)+(0.0647P)²+0.5261P] 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_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5920
_refine_ls_number_parameters     439
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1349
_refine_ls_wR_factor_gt          0.1218
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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
O001 O 1.03570(10) 0.69576(8) 0.81388(8) 0.0570(3) Uani 1 1 d . . . . .
O002 O -0.06395(11) 0.42630(8) 0.68203(9) 0.0665(4) Uani 1 1 d . . . . .
O003 O 0.67713(12) 0.66567(9) 0.63469(9) 0.0752(4) Uani 1 1 d . . . . .
O004 O 0.29956(13) 0.49552(10) 0.83797(10) 0.0862(5) Uani 1 1 d . . . . .
N005 N 1.10709(13) 0.62594(10) 0.92193(10) 0.0661(5) Uani 1 1 d . . . . .
H00A H 1.108189 0.578242 0.938726 0.079 Uiso 1 1 d R U . . .
H00B H 1.169475 0.635357 0.905381 0.079 Uiso 1 1 d R U . . .
C006 C 0.70768(14) 0.64141(9) 0.81429(10) 0.0414(4) Uani 1 1 d . . . . .
N007 N 0.88227(15) 0.48380(10) 0.93958(11) 0.0683(5) Uani 1 1 d . . . . .
N008 N 0.32410(15) 0.72209(11) 0.91196(11) 0.0681(5) Uani 1 1 d . . . . .
C009 C 0.84863(14) 0.67978(10) 0.73035(10) 0.0436(4) Uani 1 1 d . . . . .
C00A C 0.81225(13) 0.61672(10) 0.78133(10) 0.0429(4) Uani 1 1 d . . . . .
H00C H 0.791244 0.569725 0.748417 0.051 Uiso 1 1 calc R U . . .
C00B C 0.51544(14) 0.68438(11) 0.87278(10) 0.0482(4) Uani 1 1 d . . . . .
C00C C 0.91415(14) 0.59634(10) 0.84798(10) 0.0441(4) Uani 1 1 d . . . . .
C00D C 0.95105(14) 0.71506(10) 0.74819(10) 0.0462(4) Uani 1 1 d . . . . .
C00E C 0.89865(15) 0.53466(11) 0.89957(11) 0.0497(4) Uani 1 1 d . . . . .
C00F C 1.01530(14) 0.63583(10) 0.86192(11) 0.0476(4) Uani 1 1 d . . . . .
C00G C 0.70770(15) 0.70973(11) 0.85780(11) 0.0501(4) Uani 1 1 d . . . . .
H00G H 0.773236 0.741501 0.867481 0.060 Uiso 1 1 calc R U . . .
C00H C 0.61286(16) 0.73176(11) 0.88712(11) 0.0528(5) Uani 1 1 d . . . . .
H00H H 0.614197 0.777978 0.916243 0.063 Uiso 1 1 calc R U . . .
C00I C 0.41049(17) 0.70657(11) 0.89702(12) 0.0557(5) Uani 1 1 d . . . . .
C00J C 0.76756(16) 0.70189(12) 0.65629(11) 0.0533(5) Uani 1 1 d . . . . .
C00K C 0.02785(16) 0.41965(11) 0.74633(11) 0.0536(5) Uani 1 1 d . . . . .
C00L C 0.24171(16) 0.49281(11) 0.65440(11) 0.0534(5) Uani 1 1 d . . . . .
C00M C 0.12259(16) 0.46366(10) 0.75483(11) 0.0531(5) Uani 1 1 d . . . . .
C00N C 0.98965(16) 0.77931(11) 0.70171(12) 0.0566(5) Uani 1 1 d . . . . .
H00D H 1.033143 0.757068 0.665117 0.068 Uiso 1 1 calc R U . . .
H00E H 1.040763 0.814243 0.737662 0.068 Uiso 1 1 calc R U . . .
C00O C 0.61102(16) 0.59447(11) 0.80211(13) 0.0610(5) Uani 1 1 d . . . . .
H00O H 0.610216 0.547906 0.773603 0.073 Uiso 1 1 calc R U . . .
C00P C 0.88757(17) 0.82662(12) 0.65466(11) 0.0583(5) Uani 1 1 d . . . . .
C00Q C 0.42798(17) 0.43848(13) 0.59453(12) 0.0607(5) Uani 1 1 d . . . . .
N00R N -0.16541(16) 0.49155(13) 0.57842(13) 0.0882(6) Uani 1 1 d . . . . .
H00F H -0.153671 0.507531 0.533069 0.106 Uiso 1 1 d R U . . .
H00I H -0.199474 0.446270 0.571148 0.106 Uiso 1 1 d R U . . .
C00S C 0.11618(17) 0.32976(12) 0.85933(12) 0.0607(5) Uani 1 1 d . . . . .
C00T C 0.21159(18) 0.45631(12) 0.82863(12) 0.0613(5) Uani 1 1 d . . . . .
C00U C 0.14343(16) 0.52055(11) 0.69210(12) 0.0575(5) Uani 1 1 d . . . . .
H00U H 0.165635 0.571315 0.717862 0.069 Uiso 1 1 calc R U . . .
C00V C 0.33448(18) 0.38953(12) 0.59500(12) 0.0624(5) Uani 1 1 d . . . . .
H00V H 0.333982 0.338411 0.575662 0.075 Uiso 1 1 calc R U . . .
C00W C 0.51535(16) 0.61493(12) 0.83122(14) 0.0650(6) Uani 1 1 d . . . . .
H00W H 0.450946 0.582132 0.822933 0.078 Uiso 1 1 calc R U . . .
C00X C 0.00568(17) 0.35871(12) 0.80329(12) 0.0611(5) Uani 1 1 d . . . . .
H00J H -0.033011 0.314292 0.773574 0.073 Uiso 1 1 calc R U . . .
H00K H -0.046004 0.380238 0.834765 0.073 Uiso 1 1 calc R U . . .
C00Y C 0.24237(18) 0.41709(11) 0.62428(12) 0.0611(5) Uani 1 1 d . . . . .
H00Y H 0.179259 0.384325 0.623883 0.073 Uiso 1 1 calc R U . . .
C00Z C 0.03111(18) 0.53184(11) 0.63154(13) 0.0624(5) Uani 1 1 d . . . . .
C010 C 0.80111(18) 0.76773(12) 0.60793(11) 0.0638(5) Uani 1 1 d . . . . .
H01A H 0.731615 0.795983 0.582857 0.077 Uiso 1 1 calc R U . . .
H01B H 0.834209 0.745356 0.565879 0.077 Uiso 1 1 calc R U . . .
C011 C 0.18837(19) 0.40153(13) 0.89154(12) 0.0679(6) Uani 1 1 d . . . . .
H01I H 0.148548 0.430328 0.926413 0.081 Uiso 1 1 calc R U . . .
H01J H 0.261787 0.383798 0.923317 0.081 Uiso 1 1 calc R U . . .
N012 N 0.61425(19) 0.38584(14) 0.55732(13) 0.0942(7) Uani 1 1 d . . . . .
C013 C -0.06208(18) 0.48580(12) 0.62872(13) 0.0633(5) Uani 1 1 d . . . . .
C014 C 0.33374(19) 0.54138(12) 0.64983(13) 0.0686(6) Uani 1 1 d . . . . .
H014 H 0.333049 0.593241 0.666938 0.082 Uiso 1 1 calc R U . . .
C015 C 0.42641(19) 0.51479(13) 0.62053(13) 0.0706(6) Uani 1 1 d . . . . .
H015 H 0.487761 0.548369 0.618347 0.085 Uiso 1 1 calc R U . . .
C016 C 0.5293(2) 0.40898(14) 0.57106(13) 0.0707(6) Uani 1 1 d . . . . .
C017 C 0.83111(19) 0.87403(12) 0.71182(14) 0.0730(6) Uani 1 1 d . . . . .
H01C H 0.802468 0.838759 0.746763 0.109 Uiso 1 1 calc R U . . .
H01D H 0.768090 0.904310 0.681900 0.109 Uiso 1 1 calc R U . . .
H01E H 0.887322 0.908759 0.742668 0.109 Uiso 1 1 calc R U . . .
C018 C 0.1839(2) 0.27645(13) 0.81496(15) 0.0774(6) Uani 1 1 d . . . . .
H01K H 0.136486 0.232582 0.793136 0.116 Uiso 1 1 calc R U . . .
H01L H 0.251959 0.257646 0.851023 0.116 Uiso 1 1 calc R U . . .
H01M H 0.206116 0.305399 0.772648 0.116 Uiso 1 1 calc R U . . .
C019 C 0.0252(2) 0.59258(14) 0.57453(16) 0.0768(6) Uani 1 1 d . . . . .
N01A N 0.0225(2) 0.64226(14) 0.52922(15) 0.1094(8) Uani 1 1 d . . . . .
C01B C 0.9312(2) 0.88229(15) 0.59793(14) 0.0853(7) Uani 1 1 d . . . . .
H01F H 0.986335 0.918215 0.628019 0.128 Uiso 1 1 calc R U . . .
H01G H 0.867239 0.911285 0.567421 0.128 Uiso 1 1 calc R U . . .
H01H H 0.967576 0.852395 0.562665 0.128 Uiso 1 1 calc R U . . .
C01C C 0.0833(2) 0.28405(16) 0.92805(15) 0.0925(8) Uani 1 1 d . . . . .
H01N H 0.043973 0.318459 0.957815 0.139 Uiso 1 1 calc R U . . .
H01O H 0.152062 0.263894 0.962309 0.139 Uiso 1 1 calc R U . . .
H01P H 0.033222 0.241136 0.907080 0.139 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
O001 C00F 1.365(2) . ?
O001 C00D 1.380(2) . ?
O002 C013 1.368(2) . ?
O002 C00K 1.379(2) . ?
O003 C00J 1.221(2) . ?
O004 C00T 1.217(2) . ?
N005 C00F 1.339(2) . ?
N005 H00A 0.8599 . ?
N005 H00B 0.8602 . ?
C006 C00O 1.373(2) . ?
C006 C00G 1.381(2) . ?
C006 C00A 1.524(2) . ?
N007 C00E 1.147(2) . ?
N008 C00I 1.136(2) . ?
C009 C00D 1.327(2) . ?
C009 C00J 1.470(2) . ?
C009 C00A 1.504(2) . ?
C00A C00C 1.516(2) . ?
C00A H00C 0.9800 . ?
C00B C00W 1.380(3) . ?
C00B C00H 1.384(2) . ?
C00B C00I 1.441(3) . ?
C00C C00F 1.348(2) . ?
C00C C00E 1.410(3) . ?
C00D C00N 1.482(2) . ?
C00G C00H 1.376(2) . ?
C00G H00G 0.9300 . ?
C00H H00H 0.9300 . ?
C00J C010 1.497(3) . ?
C00K C00M 1.329(3) . ?
C00K C00X 1.487(3) . ?
C00L C014 1.382(3) . ?
C00L C00Y 1.388(3) . ?
C00L C00U 1.521(3) . ?
C00M C00T 1.471(3) . ?
C00M C00U 1.507(3) . ?
C00N C00P 1.530(3) . ?
C00N H00D 0.9700 . ?
C00N H00E 0.9700 . ?
C00O C00W 1.376(3) . ?
C00O H00O 0.9300 . ?
C00P C01B 1.526(3) . ?
C00P C017 1.530(3) . ?
C00P C010 1.531(3) . ?
C00Q C015 1.373(3) . ?
C00Q C00V 1.385(3) . ?
C00Q C016 1.434(3) . ?
N00R C013 1.342(3) . ?
N00R H00F 0.8644 . ?
N00R H00I 0.8653 . ?
C00S C018 1.518(3) . ?
C00S C011 1.524(3) . ?
C00S C00X 1.530(3) . ?
C00S C01C 1.532(3) . ?
C00T C011 1.496(3) . ?
C00U C00Z 1.515(3) . ?
C00U H00U 0.9800 . ?
C00V C00Y 1.376(3) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00X H00J 0.9700 . ?
C00X H00K 0.9700 . ?
C00Y H00Y 0.9300 . ?
C00Z C013 1.344(3) . ?
C00Z C019 1.415(3) . ?
C010 H01A 0.9700 . ?
C010 H01B 0.9700 . ?
C011 H01I 0.9700 . ?
C011 H01J 0.9700 . ?
N012 C016 1.149(3) . ?
C014 C015 1.376(3) . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C017 H01C 0.9600 . ?
C017 H01D 0.9600 . ?
C017 H01E 0.9600 . ?
C018 H01K 0.9600 . ?
C018 H01L 0.9600 . ?
C018 H01M 0.9600 . ?
C019 N01A 1.145(3) . ?
C01B H01F 0.9600 . ?
C01B H01G 0.9600 . ?
C01B H01H 0.9600 . ?
C01C H01N 0.9600 . ?
C01C H01O 0.9600 . ?
C01C H01P 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
C00F O001 C00D 118.81(13) . . ?
C013 O002 C00K 118.38(15) . . ?
C00F N005 H00A 109.2 . . ?
C00F N005 H00B 109.5 . . ?
H00A N005 H00B 109.5 . . ?
C00O C006 C00G 118.39(16) . . ?
C00O C006 C00A 119.86(15) . . ?
C00G C006 C00A 121.74(15) . . ?
C00D C009 C00J 118.63(16) . . ?
C00D C009 C00A 123.17(15) . . ?
C00J C009 C00A 118.18(15) . . ?
C009 C00A C00C 108.88(13) . . ?
C009 C00A C006 112.06(13) . . ?
C00C C00A C006 111.04(13) . . ?
C009 C00A H00C 108.2 . . ?
C00C C00A H00C 108.3 . . ?
C006 C00A H00C 108.2 . . ?
C00W C00B C00H 119.93(16) . . ?
C00W C00B C00I 117.90(17) . . ?
C00H C00B C00I 122.11(17) . . ?
C00F C00C C00E 119.19(16) . . ?
C00F C00C C00A 123.58(15) . . ?
C00E C00C C00A 117.17(14) . . ?
C009 C00D O001 123.29(15) . . ?
C009 C00D C00N 125.38(16) . . ?
O001 C00D C00N 111.33(14) . . ?
N007 C00E C00C 177.45(19) . . ?
N005 C00F C00C 128.13(17) . . ?
N005 C00F O001 109.95(15) . . ?
C00C C00F O001 121.91(15) . . ?
C00H C00G C006 121.41(16) . . ?
C00H C00G H00G 119.3 . . ?
C006 C00G H00G 119.3 . . ?
C00G C00H C00B 119.26(17) . . ?
C00G C00H H00H 120.4 . . ?
C00B C00H H00H 120.4 . . ?
N008 C00I C00B 175.8(2) . . ?
O003 C00J C009 120.11(17) . . ?
O003 C00J C010 121.76(17) . . ?
C009 C00J C010 118.10(16) . . ?
C00M C00K O002 122.90(18) . . ?
C00M C00K C00X 125.63(18) . . ?
O002 C00K C00X 111.47(16) . . ?
C014 C00L C00Y 117.77(18) . . ?
C014 C00L C00U 121.43(17) . . ?
C00Y C00L C00U 120.80(17) . . ?
C00K C00M C00T 118.58(18) . . ?
C00K C00M C00U 123.01(18) . . ?
C00T C00M C00U 118.41(17) . . ?
C00D C00N C00P 111.94(15) . . ?
C00D C00N H00D 109.2 . . ?
C00P C00N H00D 109.2 . . ?
C00D C00N H00E 109.2 . . ?
C00P C00N H00E 109.2 . . ?
H00D C00N H00E 107.9 . . ?
C006 C00O C00W 121.33(18) . . ?
C006 C00O H00O 119.3 . . ?
C00W C00O H00O 119.3 . . ?
C01B C00P C017 109.71(18) . . ?
C01B C00P C00N 109.14(17) . . ?
C017 C00P C00N 109.89(16) . . ?
C01B C00P C010 110.43(16) . . ?
C017 C00P C010 110.35(17) . . ?
C00N C00P C010 107.29(16) . . ?
C015 C00Q C00V 119.97(19) . . ?
C015 C00Q C016 119.5(2) . . ?
C00V C00Q C016 120.5(2) . . ?
C013 N00R H00F 107.8 . . ?
C013 N00R H00I 111.1 . . ?
H00F N00R H00I 108.0 . . ?
C018 C00S C011 110.24(17) . . ?
C018 C00S C00X 110.28(17) . . ?
C011 C00S C00X 107.96(17) . . ?
C018 C00S C01C 109.42(19) . . ?
C011 C00S C01C 109.90(18) . . ?
C00X C00S C01C 109.01(17) . . ?
O004 C00T C00M 120.10(19) . . ?
O004 C00T C011 121.92(19) . . ?
C00M C00T C011 117.95(17) . . ?
C00M C00U C00Z 108.67(16) . . ?
C00M C00U C00L 111.23(15) . . ?
C00Z C00U C00L 112.57(16) . . ?
C00M C00U H00U 108.1 . . ?
C00Z C00U H00U 108.1 . . ?
C00L C00U H00U 108.1 . . ?
C00Y C00V C00Q 119.51(19) . . ?
C00Y C00V H00V 120.2 . . ?
C00Q C00V H00V 120.2 . . ?
C00O C00W C00B 119.65(17) . . ?
C00O C00W H00W 120.2 . . ?
C00B C00W H00W 120.2 . . ?
C00K C00X C00S 113.09(16) . . ?
C00K C00X H00J 109.0 . . ?
C00S C00X H00J 109.0 . . ?
C00K C00X H00K 109.0 . . ?
C00S C00X H00K 109.0 . . ?
H00J C00X H00K 107.8 . . ?
C00V C00Y C00L 121.34(19) . . ?
C00V C00Y H00Y 119.3 . . ?
C00L C00Y H00Y 119.3 . . ?
C013 C00Z C019 118.7(2) . . ?
C013 C00Z C00U 122.88(18) . . ?
C019 C00Z C00U 118.36(19) . . ?
C00J C010 C00P 115.07(16) . . ?
C00J C010 H01A 108.5 . . ?
C00P C010 H01A 108.5 . . ?
C00J C010 H01B 108.5 . . ?
C00P C010 H01B 108.5 . . ?
H01A C010 H01B 107.5 . . ?
C00T C011 C00S 114.22(17) . . ?
C00T C011 H01I 108.7 . . ?
C00S C011 H01I 108.7 . . ?
C00T C011 H01J 108.7 . . ?
C00S C011 H01J 108.7 . . ?
H01I C011 H01J 107.6 . . ?
N00R C013 C00Z 127.4(2) . . ?
N00R C013 O002 110.08(19) . . ?
C00Z C013 O002 122.44(18) . . ?
C015 C014 C00L 121.5(2) . . ?
C015 C014 H014 119.2 . . ?
C00L C014 H014 119.2 . . ?
C00Q C015 C014 119.75(19) . . ?
C00Q C015 H015 120.1 . . ?
C014 C015 H015 120.1 . . ?
N012 C016 C00Q 175.5(2) . . ?
C00P C017 H01C 109.5 . . ?
C00P C017 H01D 109.5 . . ?
H01C C017 H01D 109.5 . . ?
C00P C017 H01E 109.5 . . ?
H01C C017 H01E 109.5 . . ?
H01D C017 H01E 109.5 . . ?
C00S C018 H01K 109.5 . . ?
C00S C018 H01L 109.5 . . ?
H01K C018 H01L 109.5 . . ?
C00S C018 H01M 109.5 . . ?
H01K C018 H01M 109.5 . . ?
H01L C018 H01M 109.5 . . ?
N01A C019 C00Z 178.7(3) . . ?
C00P C01B H01F 109.5 . . ?
C00P C01B H01G 109.5 . . ?
H01F C01B H01G 109.5 . . ?
C00P C01B H01H 109.5 . . ?
H01F C01B H01H 109.5 . . ?
H01G C01B H01H 109.5 . . ?
C00S C01C H01N 109.5 . . ?
C00S C01C H01O 109.5 . . ?
H01N C01C H01O 109.5 . . ?
C00S C01C H01P 109.5 . . ?
H01N C01C H01P 109.5 . . ?
H01O C01C H01P 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
C00D C009 C00A C00C -5.9(2) . . . . ?
C00J C009 C00A C00C 172.66(14) . . . . ?
C00D C009 C00A C006 117.34(18) . . . . ?
C00J C009 C00A C006 -64.11(19) . . . . ?
C00O C006 C00A C009 125.81(18) . . . . ?
C00G C006 C00A C009 -55.4(2) . . . . ?
C00O C006 C00A C00C -112.19(19) . . . . ?
C00G C006 C00A C00C 66.6(2) . . . . ?
C009 C00A C00C C00F 6.5(2) . . . . ?
C006 C00A C00C C00F -117.36(18) . . . . ?
C009 C00A C00C C00E -176.34(15) . . . . ?
C006 C00A C00C C00E 59.8(2) . . . . ?
C00J C009 C00D O001 -176.43(15) . . . . ?
C00A C009 C00D O001 2.1(3) . . . . ?
C00J C009 C00D C00N 3.7(3) . . . . ?
C00A C009 C00D C00N -177.72(16) . . . . ?
C00F O001 C00D C009 2.1(3) . . . . ?
C00F O001 C00D C00N -178.05(15) . . . . ?
C00E C00C C00F N005 -2.0(3) . . . . ?
C00A C00C C00F N005 175.15(17) . . . . ?
C00E C00C C00F O001 179.62(15) . . . . ?
C00A C00C C00F O001 -3.2(3) . . . . ?
C00D O001 C00F N005 179.84(15) . . . . ?
C00D O001 C00F C00C -1.5(2) . . . . ?
C00O C006 C00G C00H -1.4(3) . . . . ?
C00A C006 C00G C00H 179.77(16) . . . . ?
C006 C00G C00H C00B 0.1(3) . . . . ?
C00W C00B C00H C00G 1.6(3) . . . . ?
C00I C00B C00H C00G -175.69(17) . . . . ?
C00D C009 C00J O003 173.46(18) . . . . ?
C00A C009 C00J O003 -5.2(3) . . . . ?
C00D C009 C00J C010 -4.7(3) . . . . ?
C00A C009 C00J C010 176.65(16) . . . . ?
C013 O002 C00K C00M -6.5(3) . . . . ?
C013 O002 C00K C00X 172.97(16) . . . . ?
O002 C00K C00M C00T 175.26(17) . . . . ?
C00X C00K C00M C00T -4.1(3) . . . . ?
O002 C00K C00M C00U -5.1(3) . . . . ?
C00X C00K C00M C00U 175.58(17) . . . . ?
C009 C00D C00N C00P 26.1(3) . . . . ?
O001 C00D C00N C00P -153.72(16) . . . . ?
C00G C006 C00O C00W 1.0(3) . . . . ?
C00A C006 C00O C00W 179.83(18) . . . . ?
C00D C00N C00P C01B -170.62(17) . . . . ?
C00D C00N C00P C017 69.0(2) . . . . ?
C00D C00N C00P C010 -50.9(2) . . . . ?
C00K C00M C00T O004 179.61(19) . . . . ?
C00U C00M C00T O004 -0.1(3) . . . . ?
C00K C00M C00T C011 -2.2(3) . . . . ?
C00U C00M C00T C011 178.14(17) . . . . ?
C00K C00M C00U C00Z 13.2(2) . . . . ?
C00T C00M C00U C00Z -167.16(16) . . . . ?
C00K C00M C00U C00L -111.3(2) . . . . ?
C00T C00M C00U C00L 68.4(2) . . . . ?
C014 C00L C00U C00M -127.7(2) . . . . ?
C00Y C00L C00U C00M 51.5(2) . . . . ?
C014 C00L C00U C00Z 110.1(2) . . . . ?
C00Y C00L C00U C00Z -70.7(2) . . . . ?
C015 C00Q C00V C00Y -2.3(3) . . . . ?
C016 C00Q C00V C00Y 174.35(19) . . . . ?
C006 C00O C00W C00B 0.7(3) . . . . ?
C00H C00B C00W C00O -2.0(3) . . . . ?
C00I C00B C00W C00O 175.38(19) . . . . ?
C00M C00K C00X C00S -19.8(3) . . . . ?
O002 C00K C00X C00S 160.76(16) . . . . ?
C018 C00S C00X C00K -74.1(2) . . . . ?
C011 C00S C00X C00K 46.4(2) . . . . ?
C01C C00S C00X C00K 165.78(18) . . . . ?
C00Q C00V C00Y C00L -0.8(3) . . . . ?
C014 C00L C00Y C00V 3.7(3) . . . . ?
C00U C00L C00Y C00V -175.50(18) . . . . ?
C00M C00U C00Z C013 -11.7(3) . . . . ?
C00L C00U C00Z C013 112.0(2) . . . . ?
C00M C00U C00Z C019 169.67(18) . . . . ?
C00L C00U C00Z C019 -66.7(2) . . . . ?
O003 C00J C010 C00P 157.2(2) . . . . ?
C009 C00J C010 C00P -24.6(3) . . . . ?
C01B C00P C010 C00J 170.21(18) . . . . ?
C017 C00P C010 C00J -68.3(2) . . . . ?
C00N C00P C010 C00J 51.4(2) . . . . ?
O004 C00T C011 C00S -149.4(2) . . . . ?
C00M C00T C011 C00S 32.4(3) . . . . ?
C018 C00S C011 C00T 67.2(2) . . . . ?
C00X C00S C011 C00T -53.3(2) . . . . ?
C01C C00S C011 C00T -172.10(19) . . . . ?
C019 C00Z C013 N00R -2.3(3) . . . . ?
C00U C00Z C013 N00R 179.0(2) . . . . ?
C019 C00Z C013 O002 -179.37(18) . . . . ?
C00U C00Z C013 O002 2.0(3) . . . . ?
C00K O002 C013 N00R -169.57(17) . . . . ?
C00K O002 C013 C00Z 8.0(3) . . . . ?
C00Y C00L C014 C015 -3.5(3) . . . . ?
C00U C00L C014 C015 175.66(19) . . . . ?
C00V C00Q C015 C014 2.5(3) . . . . ?
C016 C00Q C015 C014 -174.2(2) . . . . ?
C00L C014 C015 C00Q 0.5(3) . . . . ?

_refine_diff_density_max         0.280
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.034

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2211964'
loop_
_audit_author_name
_audit_author_address
'KRISHNA KUMAR'
;BANARAS HINDU UNIVERSITY VARANASI
India
;
_audit_update_record             
;
2022-10-10 deposited with the CCDC.	2023-10-28 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            'C16 H13 N3 O4'
_chemical_formula_weight         311.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   13.8640(3)
_cell_length_b                   11.0917(3)
_cell_length_c                   20.7199(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.751(3)
_cell_angle_gamma                90
_cell_volume                     2979.52(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7012
_cell_measurement_theta_min      4.5590
_cell_measurement_theta_max      67.9150

_exptl_crystal_description       needle
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.854
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8750
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.564
_diffrn_reflns_theta_max         87.552
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.774
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.774
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.774
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             2633
_reflns_number_gt                2243
_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 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (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)+(0.0977P)²+1.9095P] 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         2633
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1783
_refine_ls_wR_factor_gt          0.1653
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_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
O001 O 0.45007(11) 0.99266(13) 0.40206(8) 0.0556(4) Uani 1 1 d . . . . .
O002 O 0.70635(13) 0.70634(16) 0.41186(10) 0.0747(5) Uani 1 1 d . . . . .
N003 N 0.32427(15) 0.97415(18) 0.44572(10) 0.0615(5) Uani 1 1 d . . . . .
C004 C 0.47944(14) 0.63934(18) 0.37750(10) 0.0447(5) Uani 1 1 d . . . . .
C005 C 0.39999(15) 0.91607(19) 0.43167(10) 0.0476(5) Uani 1 1 d . . . . .
C006 C 0.42829(15) 0.79937(19) 0.44468(10) 0.0477(5) Uani 1 1 d . . . . .
C007 C 0.53605(16) 0.95153(19) 0.39029(11) 0.0503(5) Uani 1 1 d . . . . .
N008 N 0.32663(17) 0.6574(2) 0.49432(13) 0.0771(7) Uani 1 1 d . . . . .
C009 C 0.51270(17) 0.52382(19) 0.39746(11) 0.0561(5) Uani 1 1 d . . . . .
H009 H 0.560931 0.510473 0.441342 0.067 Uiso 1 1 calc R U . . .
C00A C 0.57065(15) 0.83892(18) 0.40294(10) 0.0474(5) Uani 1 1 d . . . . .
C00B C 0.51648(14) 0.74280(17) 0.42850(10) 0.0454(5) Uani 1 1 d . . . . .
H00B H 0.565703 0.710178 0.471530 0.054 Uiso 1 1 calc R U . . .
C00D C 0.37140(16) 0.7231(2) 0.47235(11) 0.0540(5) Uani 1 1 d . . . . .
C00E C 0.40924(17) 0.6584(2) 0.31120(12) 0.0594(6) Uani 1 1 d . . . . .
H00E H 0.386855 0.736241 0.296794 0.071 Uiso 1 1 calc R U . . .
C00F C 0.40597(16) 0.4491(2) 0.28902(11) 0.0561(5) Uani 1 1 d . . . . .
C00G C 0.66997(17) 0.8066(2) 0.39698(13) 0.0586(6) Uani 1 1 d . . . . .
C00H C 0.47591(18) 0.4275(2) 0.35367(13) 0.0635(6) Uani 1 1 d . . . . .
H00H H 0.498129 0.349517 0.367745 0.076 Uiso 1 1 calc R U . . .
C00I C 0.37255(18) 0.5630(2) 0.26664(12) 0.0649(6) Uani 1 1 d . . . . .
H00I H 0.325919 0.575795 0.222170 0.078 Uiso 1 1 calc R U . . .
C00J C 0.5835(2) 1.0495(2) 0.36241(15) 0.0660(6) Uani 1 1 d . . . . .
H00A H 0.621111 1.103875 0.399452 0.079 Uiso 1 1 calc R U . . .
H00C H 0.529719 1.095330 0.328259 0.079 Uiso 1 1 calc R U . . .
N1 N 0.3638(2) 0.3450(3) 0.24382(19) 0.0779(7) Uani 1 1 d . . . . .
O1A O 0.302(4) 0.363(3) 0.1960(18) 0.135(14) Uani 0.3333 1 d . . P A 2
O2A O 0.3769(18) 0.2412(16) 0.2655(12) 0.140(10) Uani 0.3333 1 d . . P A 2
C00L C 0.7267(2) 0.9043(3) 0.3754(2) 0.0920(10) Uani 1 1 d . . . . .
H00D H 0.767602 0.868429 0.350864 0.110 Uiso 1 1 calc R U . . .
H00F H 0.773735 0.943624 0.416241 0.110 Uiso 1 1 calc R U . . .
C00N C 0.6560(3) 0.9978(3) 0.3298(2) 0.0926(10) Uani 1 1 d . . . . .
H00G H 0.616182 0.961416 0.285798 0.111 Uiso 1 1 calc R U . . .
H00J H 0.697040 1.062302 0.321024 0.111 Uiso 1 1 calc R U . . .
O2C O 0.4183(7) 0.2667(7) 0.2500(6) 0.084(3) Uani 0.3333 1 d . . P A 3
O1C O 0.2818(19) 0.362(3) 0.192(2) 0.144(12) Uani 0.3333 1 d . . P A 3
O2B O 0.3712(11) 0.2374(17) 0.2789(11) 0.097(5) Uani 0.3333 1 d . . P A 1
O1B O 0.3191(18) 0.355(2) 0.1816(13) 0.091(5) Uani 0.3333 1 d . . P A 1


_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
O001 C005 1.372(2) . ?
O001 C007 1.376(3) . ?
O002 C00G 1.215(3) . ?
N003 C005 1.349(3) . ?
C004 C009 1.375(3) . ?
C004 C00E 1.390(3) . ?
C004 C00B 1.521(3) . ?
C005 C006 1.352(3) . ?
C006 C00D 1.410(3) . ?
C006 C00B 1.514(3) . ?
C007 C00A 1.330(3) . ?
C007 C00J 1.489(3) . ?
N008 C00D 1.150(3) . ?
C009 C00H 1.377(3) . ?
C009 H009 0.9300 . ?
C00A C00G 1.470(3) . ?
C00A C00B 1.504(3) . ?
C00B H00B 0.9800 . ?
C00E C00I 1.378(3) . ?
C00E H00E 0.9300 . ?
C00F C00H 1.368(3) . ?
C00F C00I 1.369(3) . ?
C00F N1 1.471(3) . ?
C00G C00L 1.499(3) . ?
C00H H00H 0.9300 . ?
C00I H00I 0.9300 . ?
C00J C00N 1.510(4) . ?
C00J H00A 0.9700 . ?
C00J H00C 0.9700 . ?
N1 O1A 1.08(4) . ?
N1 O2C 1.128(9) . ?
N1 O1C 1.27(3) . ?
N1 O2A 1.23(2) . ?
N1 O1B 1.22(3) . ?
N1 O2B 1.38(2) . ?
C00L C00N 1.507(4) . ?
C00L H00D 0.9700 . ?
C00L H00F 0.9700 . ?
C00N H00G 0.9700 . ?
C00N H00J 0.9700 . ?

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
C005 O001 C007 118.77(15) . . ?
C009 C004 C00E 118.8(2) . . ?
C009 C004 C00B 119.97(17) . . ?
C00E C004 C00B 121.18(18) . . ?
N003 C005 C006 127.42(19) . . ?
N003 C005 O001 110.90(18) . . ?
C006 C005 O001 121.67(17) . . ?
C005 C006 C00D 119.42(18) . . ?
C005 C006 C00B 123.57(18) . . ?
C00D C006 C00B 116.97(17) . . ?
C00A C007 O001 123.42(19) . . ?
C00A C007 C00J 125.7(2) . . ?
O001 C007 C00J 110.87(18) . . ?
C004 C009 C00H 121.2(2) . . ?
C004 C009 H009 119.4 . . ?
C00H C009 H009 119.4 . . ?
C007 C00A C00G 119.7(2) . . ?
C007 C00A C00B 122.99(18) . . ?
C00G C00A C00B 117.14(17) . . ?
C00A C00B C006 109.11(16) . . ?
C00A C00B C004 112.20(16) . . ?
C006 C00B C004 111.49(16) . . ?
C00A C00B H00B 108.0 . . ?
C006 C00B H00B 108.0 . . ?
C004 C00B H00B 108.0 . . ?
N008 C00D C006 177.6(2) . . ?
C00I C00E C004 120.6(2) . . ?
C00I C00E H00E 119.7 . . ?
C004 C00E H00E 119.7 . . ?
C00H C00F C00I 122.0(2) . . ?
C00H C00F N1 118.1(2) . . ?
C00I C00F N1 119.9(2) . . ?
O002 C00G C00A 121.3(2) . . ?
O002 C00G C00L 121.6(2) . . ?
C00A C00G C00L 117.1(2) . . ?
C00F C00H C009 118.6(2) . . ?
C00F C00H H00H 120.7 . . ?
C009 C00H H00H 120.7 . . ?
C00F C00I C00E 118.8(2) . . ?
C00F C00I H00I 120.6 . . ?
C00E C00I H00I 120.6 . . ?
C007 C00J C00N 110.6(2) . . ?
C007 C00J H00A 109.5 . . ?
C00N C00J H00A 109.5 . . ?
C007 C00J H00C 109.5 . . ?
C00N C00J H00C 109.5 . . ?
H00A C00J H00C 108.1 . . ?
O2C N1 O1C 125(2) . . ?
O1A N1 O2A 118.4(16) . . ?
O1B N1 O2B 123.4(15) . . ?
O1A N1 C00F 116.8(17) . . ?
O2C N1 C00F 115.6(5) . . ?
O1C N1 C00F 117.2(17) . . ?
O2A N1 C00F 122.0(9) . . ?
O1B N1 C00F 122.6(13) . . ?
O2B N1 C00F 113.8(7) . . ?
C00G C00L C00N 113.0(2) . . ?
C00G C00L H00D 109.0 . . ?
C00N C00L H00D 109.0 . . ?
C00G C00L H00F 109.0 . . ?
C00N C00L H00F 109.0 . . ?
H00D C00L H00F 107.8 . . ?
C00L C00N C00J 111.6(3) . . ?
C00L C00N H00G 109.3 . . ?
C00J C00N H00G 109.3 . . ?
C00L C00N H00J 109.3 . . ?
C00J C00N H00J 109.3 . . ?
H00G C00N H00J 108.0 . . ?

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
C007 O001 C005 N003 173.88(18) . . . . ?
C007 O001 C005 C006 -5.0(3) . . . . ?
N003 C005 C006 C00D 4.1(3) . . . . ?
O001 C005 C006 C00D -177.19(18) . . . . ?
N003 C005 C006 C00B -178.44(19) . . . . ?
O001 C005 C006 C00B 0.2(3) . . . . ?
C005 O001 C007 C00A 3.5(3) . . . . ?
C005 O001 C007 C00J -176.20(19) . . . . ?
C00E C004 C009 C00H -1.5(3) . . . . ?
C00B C004 C009 C00H 176.2(2) . . . . ?
O001 C007 C00A C00G -172.5(2) . . . . ?
C00J C007 C00A C00G 7.2(3) . . . . ?
O001 C007 C00A C00B 2.9(3) . . . . ?
C00J C007 C00A C00B -177.5(2) . . . . ?
C007 C00A C00B C006 -6.7(3) . . . . ?
C00G C00A C00B C006 168.72(18) . . . . ?
C007 C00A C00B C004 117.3(2) . . . . ?
C00G C00A C00B C004 -67.2(2) . . . . ?
C005 C006 C00B C00A 5.2(3) . . . . ?
C00D C006 C00B C00A -177.26(18) . . . . ?
C005 C006 C00B C004 -119.2(2) . . . . ?
C00D C006 C00B C004 58.3(2) . . . . ?
C009 C004 C00B C00A 121.7(2) . . . . ?
C00E C004 C00B C00A -60.6(2) . . . . ?
C009 C004 C00B C006 -115.6(2) . . . . ?
C00E C004 C00B C006 62.2(2) . . . . ?
C009 C004 C00E C00I 0.9(3) . . . . ?
C00B C004 C00E C00I -176.8(2) . . . . ?
C007 C00A C00G O002 175.9(2) . . . . ?
C00B C00A C00G O002 0.3(3) . . . . ?
C007 C00A C00G C00L -1.0(3) . . . . ?
C00B C00A C00G C00L -176.6(2) . . . . ?
C00I C00F C00H C009 0.6(4) . . . . ?
N1 C00F C00H C009 -177.3(2) . . . . ?
C004 C009 C00H C00F 0.8(4) . . . . ?
C00H C00F C00I C00E -1.2(4) . . . . ?
N1 C00F C00I C00E 176.7(2) . . . . ?
C004 C00E C00I C00F 0.4(4) . . . . ?
C00A C007 C00J C00N 17.4(4) . . . . ?
O001 C007 C00J C00N -162.9(2) . . . . ?
C00H C00F N1 O1A 172(3) . . . . ?
C00I C00F N1 O1A -6(3) . . . . ?
C00H C00F N1 O2C -33.6(7) . . . . ?
C00I C00F N1 O2C 148.4(7) . . . . ?
C00H C00F N1 O1C 162(2) . . . . ?
C00I C00F N1 O1C -16(2) . . . . ?
C00H C00F N1 O2A 11.3(17) . . . . ?
C00I C00F N1 O2A -166.7(17) . . . . ?
C00H C00F N1 O1B -164.0(12) . . . . ?
C00I C00F N1 O1B 18.0(12) . . . . ?
C00H C00F N1 O2B 21.6(8) . . . . ?
C00I C00F N1 O2B -156.4(7) . . . . ?
O002 C00G C00L C00N 153.7(3) . . . . ?
C00A C00G C00L C00N -29.4(4) . . . . ?
C00G C00L C00N C00J 53.7(4) . . . . ?
C007 C00J C00N C00L -46.7(4) . . . . ?

_refine_diff_density_max         0.451
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_2comp-f_auto
_database_code_depnum_ccdc_archive 'CCDC 2211085'
loop_
_audit_author_name
_audit_author_address
'KRISHNA KUMAR'
;BANARAS HINDU UNIVERSITY VARANASI
India
;
_audit_update_record             
;
2022-10-04 deposited with the CCDC.	2023-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H5 F N2'
_chemical_formula_weight         172.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   6.96810(10)
_cell_length_b                   7.37580(10)
_cell_length_c                   9.1552(2)
_cell_angle_alpha                107.203(2)
_cell_angle_beta                 98.978(2)
_cell_angle_gamma                102.864(2)
_cell_volume                     425.581(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5323
_cell_measurement_theta_min      5.1980
_cell_measurement_theta_max      68.0620


_exptl_crystal_description       block-shape
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_F_000             176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.821
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6919
_diffrn_reflns_av_unetI/netI     0.0114
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         6.554
_diffrn_reflns_theta_max         67.975
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             1526
_reflns_number_gt                1416
_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    ?
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_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)+(0.0476P)²+0.0480P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.050(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1526
_refine_ls_number_parameters     119
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0945
_refine_ls_wR_factor_gt          0.0928
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_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
F7 F 0.75137(16) 1.13451(13) 0.93993(9) 0.0958(4) Uani 1 1 d . . . . .
C4 C 0.54591(16) 0.74418(15) 0.48698(12) 0.0455(3) Uani 1 1 d . . . . .
N13 N 0.28003(17) 0.27920(18) -0.05254(12) 0.0733(4) Uani 1 1 d . . . . .
C9 C 0.30493(16) 0.50569(15) 0.22876(12) 0.0455(3) Uani 1 1 d . . . . .
N11 N -0.04033(17) 0.5039(2) 0.29551(15) 0.0826(4) Uani 1 1 d . . . . .
C8 C 0.48832(16) 0.60977(16) 0.32512(12) 0.0467(3) Uani 1 1 d . . . . .
H8 H 0.596855 0.592644 0.280308 0.056 Uiso 1 1 calc R U . . .
C12 C 0.29141(16) 0.38018(17) 0.07173(13) 0.0532(3) Uani 1 1 d . . . . .
C10 C 0.11392(17) 0.50603(17) 0.26799(13) 0.0543(3) Uani 1 1 d . . . . .
C5 C 0.41128(18) 0.78079(18) 0.58303(13) 0.0543(3) Uani 1 1 d . . . . .
H5 H 0.273498 0.716411 0.543691 0.065 Uiso 1 1 calc R U . . .
C3 C 0.75133(18) 0.84064(18) 0.55034(14) 0.0573(3) Uani 1 1 d . . . . .
H3 H 0.842902 0.815852 0.488473 0.069 Uiso 1 1 calc R U . . .
C1 C 0.6841(2) 1.00475(18) 0.79099(14) 0.0644(4) Uani 1 1 d . . . . .
C6 C 0.4813(2) 0.91157(19) 0.73556(15) 0.0642(4) Uani 1 1 d . . . . .
H6 H 0.391971 0.935930 0.799607 0.077 Uiso 1 1 calc R U . . .
C2 C 0.8224(2) 0.97206(19) 0.70261(16) 0.0675(4) Uani 1 1 d . . . . .
H2 H 0.959949 1.036448 0.743959 0.081 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
F7 C1 1.3505(13) . ?
C4 C3 1.3909(16) . ?
C4 C5 1.3986(16) . ?
C4 C8 1.4519(14) . ?
N13 C12 1.1400(14) . ?
C9 C8 1.3458(15) . ?
C9 C10 1.4320(15) . ?
C9 C12 1.4368(15) . ?
N11 C10 1.1395(15) . ?
C8 H8 0.9300 . ?
C5 C6 1.3782(16) . ?
C5 H5 0.9300 . ?
C3 C2 1.3783(16) . ?
C3 H3 0.9300 . ?
C1 C6 1.365(2) . ?
C1 C2 1.369(2) . ?
C6 H6 0.9300 . ?
C2 H2 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 C4 C5 118.25(10) . . ?
C3 C4 C8 116.80(10) . . ?
C5 C4 C8 124.94(10) . . ?
C8 C9 C10 125.75(10) . . ?
C8 C9 C12 119.50(10) . . ?
C10 C9 C12 114.75(9) . . ?
C9 C8 C4 131.10(10) . . ?
C9 C8 H8 114.4 . . ?
C4 C8 H8 114.4 . . ?
N13 C12 C9 179.41(13) . . ?
N11 C10 C9 178.36(13) . . ?
C6 C5 C4 120.49(11) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C2 C3 C4 121.59(12) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
F7 C1 C6 118.53(13) . . ?
F7 C1 C2 118.51(13) . . ?
C6 C1 C2 122.96(12) . . ?
C1 C6 C5 118.84(12) . . ?
C1 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C1 C2 C3 117.85(12) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 H2 121.1 . . ?

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
C10 C9 C8 C4 0.3(2) . . . . ?
C12 C9 C8 C4 -179.38(11) . . . . ?
C3 C4 C8 C9 -175.38(11) . . . . ?
C5 C4 C8 C9 5.55(19) . . . . ?
C3 C4 C5 C6 0.98(17) . . . . ?
C8 C4 C5 C6 -179.97(10) . . . . ?
C5 C4 C3 C2 -1.19(18) . . . . ?
C8 C4 C3 C2 179.68(11) . . . . ?
F7 C1 C6 C5 179.21(11) . . . . ?
C2 C1 C6 C5 -1.0(2) . . . . ?
C4 C5 C6 C1 0.08(19) . . . . ?
F7 C1 C2 C3 -179.41(11) . . . . ?
C6 C1 C2 C3 0.8(2) . . . . ?
C4 C3 C2 C1 0.3(2) . . . . ?

_refine_diff_density_max         0.137
_refine_diff_density_min         -0.154
_refine_diff_density_rms         0.023

####################################################################### 
# 
# 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_sb_inl1
_database_code_depnum_ccdc_archive 'CCDC 2217867'
loop_
_audit_author_name
_audit_author_address
'KRISHNA KUMAR'
;BANARAS HINDU UNIVERSITY VARANASI
India
;
_audit_update_record             
;
2022-11-07 deposited with the CCDC.	2023-10-28 downloaded from the CCDC.
;
_audit_creation_date             2022-10-28
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H20.92 Cl0.413 In N2 Na0.33 O2 S2.92'
_chemical_formula_sum            'C11 H20.92 Cl0.41 In N2 Na0.33 O2 S2.92'
_chemical_formula_weight         443.86
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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'
Na Na 0.0362 0.0249 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   13.3992(4)
_cell_length_b                   7.6635(2)
_cell_length_c                   16.9248(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.516(3)
_cell_angle_gamma                90
_cell_volume                     1696.62(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16490
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.4740
_cell_measurement_theta_min      2.4570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.826
_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            colourless
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       blockshape
_exptl_crystal_F_000             893
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33981
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         2.465
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2807
_reflns_number_total             3453
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_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         1.933
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3453
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0515
_refine_ls_restrained_S_all      1.640
_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)+(0.0913P)²+1.1167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1482
_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 S(H) groups
2. Shared sites
{C1C, C1O}
{O2C, O2O}
3. Restrained distances
 S2-H2 = S3-H3 = S1-H1
 1.96 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(Cl2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C1C) = Uanis(C1O)
Uanis(O2C) = Uanis(O2O)
5. Rigid body (RIGU) restrains
 S1
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
 Na3
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
6. Others
 Fixed Sof: S2(0.6) H2(0.6) S1(0.92) H1(0.92) Cl1(0.33333) O2O(0.5) O2C(0.5)
 H(0.5) C1C(0.5) H1C(0.5) C1O(0.5) H10(0.5) H10A(0.5) H3A(0.5) H3B(0.5)
 Na1(0.18) Cl2(0.08) S3(0.4) H3(0.4) Na4(0.06) Na2(0.04) Na3(0.05)
7.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C2(H2A,H2B)
7.b Aromatic/amide H refined with riding coordinates:
 O2C(H), C1C(H1C), C10(H10), C10(H10A), C3(H3A), C3(H3B)
7.c Tetrahedral OH refined with riding coordinates:
 S2(H2), S1(H1), S3(H3)
7.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C5(H5A,H5B,H5C)
;
_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
In1 In 0.21238(3) 0.45220(4) 0.40040(2) 0.04494(18) Uani 1 1 d . . . . .
S2 S 0.3156(8) 0.1966(11) 0.4541(8) 0.0517(17) Uani 0.6 1 d D . P A 1
H2 H 0.260109 0.077361 0.461220 0.077 Uiso 0.6 1 calc DR U P A 1
S4 S 0.21996(11) 0.3964(2) 0.25246(9) 0.0595(4) Uani 1 1 d . . . . .
S1 S 0.05466(13) 0.3140(3) 0.41369(12) 0.0650(5) Uani 0.92 1 d D . P A 1
H1 H 0.073138 0.174509 0.445709 0.098 Uiso 0.92 1 calc DR U P A 1
Cl1 Cl 0.2100(2) 1.0414(4) 0.4029(2) 0.0422(8) Uani 0.3333 1 d . . P . .
O1 O 0.3566(3) 0.5601(4) 0.3575(2) 0.0507(9) Uani 1 1 d . . . . .
N1 N 0.1327(3) 0.7288(5) 0.3706(3) 0.0516(11) Uani 1 1 d . . . . .
O2O O 0.5029(4) 0.5773(6) 0.2607(3) 0.0591(12) Uani 0.5 1 d . . P B 1
O2C C 0.5029(4) 0.5773(6) 0.2607(3) 0.0591(12) Uani 0.5 1 d . . P B 2
H H 0.530304 0.629436 0.310240 0.071 Uiso 0.5 1 calc R U P B 2
C1C C 0.3952(4) 0.4432(6) 0.1606(3) 0.0613(13) Uani 0.5 1 d . . P B 1
H1C H 0.337146 0.389098 0.130556 0.074 Uiso 0.5 1 calc R U P B 1
C1O O 0.3952(4) 0.4432(6) 0.1606(3) 0.0613(13) Uani 0.5 1 d . . P B 2
N2 N 0.2633(4) 0.5982(7) 0.5214(3) 0.0575(11) Uani 1 1 d . . . . .
C4 C 0.4084(4) 0.5074(7) 0.2369(3) 0.0455(11) Uani 1 1 d . . . . .
C6 C 0.3353(4) 0.4980(7) 0.2882(3) 0.0457(11) Uani 1 1 d . . . . .
C8 C 0.1870(6) 0.8433(9) 0.3256(4) 0.0744(18) Uani 1 1 d . . . . .
H8A H 0.257452 0.851243 0.353242 0.112 Uiso 1 1 calc R U . . .
H8B H 0.156662 0.957290 0.321606 0.112 Uiso 1 1 calc R U . . .
H8C H 0.182764 0.796794 0.272313 0.112 Uiso 1 1 calc R U . . .
C10 C 0.5506(5) 0.5559(8) 0.1969(5) 0.0725(19) Uani 1 1 d . . . . .
H10 H 0.616597 0.591746 0.195831 0.087 Uiso 0.5 1 calc R U P B 1
H10A H 0.616597 0.591746 0.195831 0.087 Uiso 0.5 1 calc R U P B 2
C11 C 0.2258(7) 0.7800(10) 0.5090(4) 0.085(2) Uani 1 1 d . . . . .
H11A H 0.218220 0.827739 0.560437 0.102 Uiso 1 1 calc R U . . .
H11B H 0.276274 0.849802 0.490007 0.102 Uiso 1 1 calc R U . . .
C3 C 0.4860(6) 0.4750(10) 0.1368(5) 0.077(2) Uani 1 1 d . . . . .
H3A H 0.499857 0.444914 0.087081 0.093 Uiso 0.5 1 calc R U P B 1
H3B H 0.499857 0.444914 0.087081 0.093 Uiso 0.5 1 calc R U P B 2
C7 C 0.2179(7) 0.5082(11) 0.5827(4) 0.083(2) Uani 1 1 d . . . . .
H7A H 0.149155 0.548535 0.578633 0.125 Uiso 1 1 calc R U . . .
H7B H 0.257766 0.533141 0.635797 0.125 Uiso 1 1 calc R U . . .
H7C H 0.217399 0.384620 0.573341 0.125 Uiso 1 1 calc R U . . .
C2 C 0.1272(7) 0.7938(10) 0.4503(5) 0.088(2) Uani 1 1 d . . . . .
H2A H 0.075944 0.728005 0.470287 0.106 Uiso 1 1 calc R U . . .
H2B H 0.105905 0.914971 0.445771 0.106 Uiso 1 1 calc R U . . .
C9 C 0.0255(5) 0.7098(12) 0.3236(6) 0.104(3) Uani 1 1 d . . . . .
H9A H 0.025889 0.666163 0.270460 0.157 Uiso 1 1 calc R U . . .
H9B H -0.007895 0.821309 0.319095 0.157 Uiso 1 1 calc R U . . .
H9C H -0.010632 0.629577 0.350845 0.157 Uiso 1 1 calc R U . . .
C5 C 0.3778(6) 0.5996(11) 0.5478(4) 0.082(2) Uani 1 1 d . . . . .
H5A H 0.402134 0.482369 0.558561 0.123 Uiso 1 1 calc R U . . .
H5B H 0.397583 0.668544 0.596000 0.123 Uiso 1 1 calc R U . . .
H5C H 0.406755 0.648855 0.505651 0.123 Uiso 1 1 calc R U . . .
Na1 Na 0.7813(9) 0.5996(19) 0.2438(10) 0.070(4) Uani 0.18 1 d . . P . .
Cl2 Cl 0.0491(13) 0.192(3) 0.4104(11) 0.065(4) Uani 0.08 1 d . U P A .
S3 S 0.3321(14) 0.2324(19) 0.4616(12) 0.055(3) Uani 0.4 1 d D . P A 2
H3 H 0.341050 0.228267 0.533717 0.083 Uiso 0.4 1 calc DR U P A 2
Na4 Na 0.641(3) 0.450(5) 0.138(3) 0.065(10) Uiso 0.06 1 d . . P . .
Na2 Na 0.511(5) 0.496(10) 0.365(4) 0.076(16) Uiso 0.04 1 d . . P . .
Na3 Na 0.606(4) 0.546(5) 0.342(3) 0.060(12) Uiso 0.05 1 d . . P . .


_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
In1 S2 2.456(11) . ?
In1 S4 2.5637(15) . ?
In1 S1 2.4175(15) . ?
In1 O1 2.356(4) . ?
In1 N1 2.377(4) . ?
In1 N2 2.303(5) . ?
In1 Na1 3.655(15) 2_645 ?
In1 Cl2 2.99(2) . ?
In1 S3 2.40(2) . ?
S2 H2 1.2000 . ?
S2 Na4 2.59(4) 2_645 ?
S4 C6 1.718(5) . ?
S1 H1 1.2000 . ?
Cl1 Cl2 2.473(16) 1_565 ?
O1 C6 1.241(6) . ?
O1 Na4 2.99(4) 2_655 ?
N1 C8 1.456(7) . ?
N1 C2 1.455(9) . ?
N1 C9 1.492(8) . ?
O2O C4 1.354(7) . ?
O2O C10 1.378(9) . ?
O2C H 0.9300 . ?
O2C C4 1.354(7) . ?
O2C C10 1.378(9) . ?
C1C H1C 0.9300 . ?
C1C C4 1.357(7) . ?
C1C C3 1.383(8) . ?
C1C Na3 3.05(4) 2_645 ?
C1O C4 1.357(7) . ?
C1O C3 1.383(8) . ?
N2 C11 1.481(9) . ?
N2 C7 1.482(9) . ?
N2 C5 1.501(9) . ?
N2 Na3 2.81(5) 3_666 ?
C4 C6 1.444(7) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 Na1 2.374(16) 2_655 ?
C8 Na4 2.40(4) 2_655 ?
C10 H10 0.9300 . ?
C10 H10A 0.9300 . ?
C10 C3 1.336(11) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C2 1.474(10) . ?
C3 H3A 0.9300 . ?
C3 H3B 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 Na1 3.049(17) 3_666 ?
C7 Na3 2.47(5) 3_666 ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 Na2 1.99(7) 3_666 ?
C5 Na3 2.15(5) 3_666 ?
S3 H3 1.2000 . ?
S3 Na4 2.81(4) 2_645 ?

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
S2 In1 S4 95.2(3) . . ?
S2 In1 Na1 64.2(4) . 2_645 ?
S2 In1 Cl2 78.9(4) . . ?
S4 In1 Na1 38.1(2) . 2_645 ?
S4 In1 Cl2 97.4(4) . . ?
S1 In1 S2 92.8(2) . . ?
S1 In1 S4 103.78(6) . . ?
S1 In1 Na1 83.4(2) . 2_645 ?
S1 In1 Cl2 15.9(4) . . ?
O1 In1 S2 87.7(3) . . ?
O1 In1 S4 63.19(10) . . ?
O1 In1 S1 166.94(11) . . ?
O1 In1 N1 88.97(14) . . ?
O1 In1 Na1 85.1(2) . 2_645 ?
O1 In1 Cl2 155.5(4) . . ?
O1 In1 S3 82.1(4) . . ?
N1 In1 S2 168.7(3) . . ?
N1 In1 S4 93.01(12) . . ?
N1 In1 S1 92.81(12) . . ?
N1 In1 Na1 126.3(3) . 2_645 ?
N1 In1 Cl2 107.8(4) . . ?
N1 In1 S3 160.8(3) . . ?
N2 In1 S2 91.4(3) . . ?
N2 In1 S4 151.93(13) . . ?
N2 In1 S1 103.11(13) . . ?
N2 In1 O1 89.91(16) . . ?
N2 In1 N1 77.77(16) . . ?
N2 In1 Na1 155.2(3) . 2_645 ?
N2 In1 Cl2 110.7(4) . . ?
N2 In1 S3 85.2(4) . . ?
Cl2 In1 Na1 70.6(4) . 2_645 ?
S3 In1 S4 98.1(5) . . ?
S3 In1 Cl2 86.4(5) . . ?
In1 S2 H2 109.5 . . ?
In1 S2 Na4 122.8(11) . 2_645 ?
Na4 S2 H2 74.4 2_645 . ?
C6 S4 In1 78.68(18) . . ?
In1 S1 H1 109.5 . . ?
S2 Cl1 H2 35.8(3) 1_565 1_565 ?
S2 Cl1 Cl2 104.8(7) 1_565 1_565 ?
Cl2 Cl1 H2 101.9(8) 1_565 1_565 ?
In1 O1 Na4 110.4(8) . 2_655 ?
C6 O1 In1 96.9(3) . . ?
C6 O1 Na4 114.1(9) . 2_655 ?
C8 N1 In1 113.3(4) . . ?
C8 N1 C9 108.2(5) . . ?
C2 N1 In1 102.7(4) . . ?
C2 N1 C8 114.2(6) . . ?
C2 N1 C9 107.0(6) . . ?
C9 N1 In1 111.2(4) . . ?
C4 O2O C10 106.5(5) . . ?
C4 O2C H 126.8 . . ?
C4 O2C C10 106.5(5) . . ?
C10 O2C H 126.8 . . ?
C4 C1C H1C 127.1 . . ?
C4 C1C C3 105.8(5) . . ?
C4 C1C Na3 111.9(10) . 2_645 ?
C3 C1C H1C 127.1 . . ?
C3 C1C Na3 100.1(10) . 2_645 ?
Na3 C1C H1C 63.0 2_645 . ?
C4 C1O C3 105.8(5) . . ?
In1 N2 Na3 123.7(9) . 3_666 ?
C11 N2 In1 107.7(4) . . ?
C11 N2 C7 111.0(6) . . ?
C11 N2 C5 109.2(6) . . ?
C11 N2 Na3 128.2(10) . 3_666 ?
C7 N2 In1 108.0(4) . . ?
C7 N2 C5 110.0(5) . . ?
C7 N2 Na3 61.1(11) . 3_666 ?
C5 N2 In1 110.8(4) . . ?
C5 N2 Na3 49.0(11) . 3_666 ?
O2O C4 C1C 110.2(5) . . ?
O2O C4 C6 123.7(5) . . ?
O2C C4 C1O 110.2(5) . . ?
O2C C4 C6 123.7(5) . . ?
C1C C4 C6 126.0(5) . . ?
C1O C4 C6 126.0(5) . . ?
O1 C6 S4 120.8(4) . . ?
O1 C6 C4 120.1(5) . . ?
C4 C6 S4 119.1(4) . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
N1 C8 Na1 157.1(6) . 2_655 ?
N1 C8 Na4 129.2(11) . 2_655 ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Na1 C8 H8A 85.8 2_655 . ?
Na1 C8 H8B 48.0 2_655 . ?
Na1 C8 H8C 79.8 2_655 . ?
Na1 C8 Na4 65.2(10) 2_655 2_655 ?
Na4 C8 H8A 20.6 2_655 . ?
Na4 C8 H8B 94.4 2_655 . ?
Na4 C8 H8C 103.1 2_655 . ?
O2O C10 H10 125.8 . . ?
O2C C10 H10A 125.8 . . ?
C3 C10 O2O 108.5(6) . . ?
C3 C10 O2C 108.5(6) . . ?
C3 C10 H10 125.8 . . ?
C3 C10 H10A 125.8 . . ?
N2 C11 H11A 109.0 . . ?
N2 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C2 C11 N2 113.0(6) . . ?
C2 C11 H11A 109.0 . . ?
C2 C11 H11B 109.0 . . ?
C1C C3 H3A 125.5 . . ?
C1O C3 H3B 125.5 . . ?
C10 C3 C1C 109.0(6) . . ?
C10 C3 C1O 109.0(6) . . ?
C10 C3 H3A 125.5 . . ?
C10 C3 H3B 125.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
N2 C7 Na1 152.2(6) . 3_666 ?
N2 C7 Na3 87.1(13) . 3_666 ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Na1 C7 H7A 87.7 3_666 . ?
Na1 C7 H7B 42.8 3_666 . ?
Na1 C7 H7C 83.7 3_666 . ?
Na3 C7 H7A 152.5 3_666 . ?
Na3 C7 H7B 43.2 3_666 . ?
Na3 C7 H7C 83.8 3_666 . ?
Na3 C7 Na1 69.5(12) 3_666 3_666 ?
N1 C2 C11 112.5(6) . . ?
N1 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
C11 C2 H2A 109.1 . . ?
C11 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
N2 C5 Na2 140(2) . 3_666 ?
N2 C5 Na3 99.2(14) . 3_666 ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Na2 C5 H5A 49.1 3_666 . ?
Na2 C5 H5B 63.3 3_666 . ?
Na2 C5 H5C 109.7 3_666 . ?
Na2 C5 Na3 41(2) 3_666 3_666 ?
Na3 C5 H5A 51.9 3_666 . ?
Na3 C5 H5B 65.6 3_666 . ?
Na3 C5 H5C 150.4 3_666 . ?
In1 Na1 H8A 99.0(11) 2_655 2_645 ?
In1 Na1 H8B 87.6(14) 2_655 2_645 ?
In1 Na1 H7B 155.3(9) 2_655 3_666 ?
S4 Na1 In1 44.0(3) 2_655 2_655 ?
S4 Na1 Cl1 101.8(6) 2_655 2_645 ?
S4 Na1 H8A 141.2(13) 2_655 2_645 ?
S4 Na1 H8B 127.3(11) 2_655 2_645 ?
S4 Na1 H7B 113.0(11) 2_655 3_666 ?
Cl1 Na1 In1 57.8(3) 2_645 2_655 ?
Cl1 Na1 H8A 43.3(8) 2_645 2_645 ?
Cl1 Na1 H8B 37.1(17) 2_645 2_645 ?
Cl1 Na1 H7B 143.7(13) 2_645 3_666 ?
H8A Na1 H8B 38.9 2_645 2_645 ?
H8A Na1 H7B 100.4 2_645 3_666 ?
H8B Na1 H7B 117.1 2_645 3_666 ?
In1 S3 H3 111.6 . . ?
In1 S3 Na4 116.3(11) . 2_645 ?
Cl1 S3 In1 84.9(6) 1_545 . ?
Cl1 S3 H3 109.5 1_545 . ?
Cl1 S3 Na4 54.1(9) 1_545 2_645 ?
Na4 S3 H3 126.2 2_645 . ?
Cl1 Na4 O1 107.3(14) 2_645 2_645 ?
Cl1 Na4 H8A 52.0(15) 2_645 2_645 ?
Cl1 Na4 H8B 35.3(12) 2_645 2_645 ?
O1 Na4 H8A 60.0(12) 2_645 2_645 ?
O1 Na4 H8B 90.5(13) 2_645 2_645 ?
H8A Na4 H8B 31.7 2_645 2_645 ?
H5A Na2 H5B 55.7 3_666 3_666 ?
Na4 Na2 H5A 102(4) 2_655 3_666 ?
Na4 Na2 H5B 157(3) 2_655 3_666 ?
C1C Na3 H7B 109(2) 2_655 3_666 ?
C1C Na3 H5A 98(3) 2_655 3_666 ?
C1C Na3 H5B 148(2) 2_655 3_666 ?
N2 Na3 C1C 113.8(15) 3_666 2_655 ?
N2 Na3 H7B 45.8(13) 3_666 3_666 ?
N2 Na3 H5A 45.9(14) 3_666 3_666 ?
N2 Na3 H5B 46.3(10) 3_666 3_666 ?
C7 Na3 C1C 100.1(15) 3_666 2_655 ?
C7 Na3 N2 31.8(6) 3_666 3_666 ?
C7 Na3 H7B 20.4(15) 3_666 3_666 ?
C7 Na3 H5A 74.1(17) 3_666 3_666 ?
C7 Na3 H5B 73.2(15) 3_666 3_666 ?
H7B Na3 H5A 91.3 3_666 3_666 ?
H7B Na3 H5B 75.9 3_666 3_666 ?
C5 Na3 C1C 121.9(19) 3_666 2_655 ?
C5 Na3 N2 31.8(7) 3_666 3_666 ?
C5 Na3 C7 63.5(13) 3_666 3_666 ?
C5 Na3 H7B 75.2(17) 3_666 3_666 ?
C5 Na3 H5A 25.9(18) 3_666 3_666 ?
C5 Na3 H5B 26.5(6) 3_666 3_666 ?
H5A Na3 H5B 49.8 3_666 3_666 ?

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
In1 S4 C6 O1 -6.4(4) . . . . ?
In1 S4 C6 C4 172.5(5) . . . . ?
In1 O1 C6 S4 6.8(5) . . . . ?
In1 O1 C6 C4 -172.0(4) . . . . ?
In1 N1 C8 Na1 178.2(15) . . . 2_655 ?
In1 N1 C8 Na4 -59.3(14) . . . 2_655 ?
In1 N1 C2 C11 49.5(7) . . . . ?
In1 N2 C11 C2 33.3(7) . . . . ?
In1 N2 C7 Na1 151.5(10) . . . 3_666 ?
In1 N2 C7 Na3 119.1(11) . . . 3_666 ?
In1 N2 C5 Na2 -113(3) . . . 3_666 ?
In1 N2 C5 Na3 -117.1(12) . . . 3_666 ?
O2O C4 C6 S4 -176.9(4) . . . . ?
O2O C4 C6 O1 2.0(8) . . . . ?
O2O C10 C3 C1C 0.2(8) . . . . ?
O2C C4 C6 S4 -176.9(4) . . . . ?
O2C C4 C6 O1 2.0(8) . . . . ?
O2C C10 C3 C1O 0.2(8) . . . . ?
C1C C4 C6 S4 0.4(8) . . . . ?
C1C C4 C6 O1 179.2(5) . . . . ?
C1O C4 C6 S4 0.4(8) . . . . ?
C1O C4 C6 O1 179.2(5) . . . . ?
N2 C11 C2 N1 -60.2(9) . . . . ?
C4 O2O C10 C3 -0.1(7) . . . . ?
C4 O2C C10 C3 -0.1(7) . . . . ?
C4 C1C C3 C10 -0.2(7) . . . . ?
C4 C1O C3 C10 -0.2(7) . . . . ?
C8 N1 C2 C11 -73.6(7) . . . . ?
C10 O2O C4 C1C 0.0(6) . . . . ?
C10 O2O C4 C6 177.6(5) . . . . ?
C10 O2C C4 C1O 0.0(6) . . . . ?
C10 O2C C4 C6 177.6(5) . . . . ?
C11 N2 C7 Na1 -90.6(12) . . . 3_666 ?
C11 N2 C7 Na3 -123.0(11) . . . 3_666 ?
C11 N2 C5 Na2 128(3) . . . 3_666 ?
C11 N2 C5 Na3 124.4(13) . . . 3_666 ?
C3 C1C C4 O2O 0.2(6) . . . . ?
C3 C1C C4 C6 -177.4(6) . . . . ?
C3 C1O C4 O2C 0.2(6) . . . . ?
C3 C1O C4 C6 -177.4(6) . . . . ?
C7 N2 C11 C2 -84.7(8) . . . . ?
C7 N2 C5 Na2 6(4) . . . 3_666 ?
C7 N2 C5 Na3 2.2(13) . . . 3_666 ?
C2 N1 C8 Na1 -64.7(18) . . . 2_655 ?
C2 N1 C8 Na4 57.9(14) . . . 2_655 ?
C9 N1 C8 Na1 54.3(18) . . . 2_655 ?
C9 N1 C8 Na4 176.9(14) . . . 2_655 ?
C9 N1 C2 C11 166.7(7) . . . . ?
C5 N2 C11 C2 153.7(6) . . . . ?
C5 N2 C7 Na1 30.5(14) . . . 3_666 ?
C5 N2 C7 Na3 -1.9(11) . . . 3_666 ?
Na4 O1 C6 S4 -109.2(10) 2_655 . . . ?
Na4 O1 C6 C4 71.9(11) 2_655 . . . ?
Na3 C1C C4 O2O 108.2(11) 2_645 . . . ?
Na3 C1C C4 C6 -69.4(12) 2_645 . . . ?
Na3 C1C C3 C10 -116.6(11) 2_645 . . . ?
Na3 N2 C11 C2 -153.9(14) 3_666 . . . ?
Na3 N2 C7 Na1 32.4(15) 3_666 . . 3_666 ?
Na3 N2 C5 Na2 4(4) 3_666 . . 3_666 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sad_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2211081'
loop_
_audit_author_name
_audit_author_address
'KRISHNA KUMAR'
;BANARAS HINDU UNIVERSITY VARANASI
India
;
_audit_update_record             
;
2022-10-04 deposited with the CCDC.	2023-10-28 downloaded from the CCDC.
;
_audit_creation_date             2022-08-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H17 In N2 O6 S3, H2 O'
_chemical_formula_sum            'C27 H19 In N2 O7 S3'
_chemical_formula_weight         694.44
_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'
In In -0.7276 1.3100 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.406(3)
_cell_length_b                   10.762(3)
_cell_length_c                   13.307(4)
_cell_angle_alpha                112.718(8)
_cell_angle_beta                 105.609(7)
_cell_angle_gamma                94.128(7)
_cell_volume                     1297.7(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9197
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.354
_cell_measurement_theta_min      2.639
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.204
_exptl_absorpt_correction_T_max  0.4920
_exptl_absorpt_correction_T_min  0.4351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1905 before and 0.0634 after correction.
The Ratio of minimum to maximum transmission is 0.8843.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block-shape
_exptl_crystal_F_000             696
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20104
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.383
_diffrn_reflns_theta_min         3.238
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5532
_reflns_number_total             6450
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.032
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       0.0031(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         6450
_refine_ls_number_restraints     216
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0515
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0574P)²+4.5672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1346
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
3. Rigid body (RIGU) restrains
 C1, C2, C3, C4, C5, C6, C11, C12, C10, C9, C8, C7, N2, N1
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.001
 C18, C13, O2, O1, C19, C14, C15, C16, C21, O3, C20, O4, C22, C17
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
4. Others
 Fixed Sof: O1(0.7) C18(0.3) C13(0.7) C19(0.3) O4(0.3) C22(0.3) H22(0.3)
 C21(0.3) H21(0.3) C20(0.3) H20(0.3) O3(0.7) C17(0.7) H17(0.7) C16(0.7)
 H16(0.7) C15(0.7) H15(0.7) C14(0.7) O2(0.3) O10(0.5) H10A(0.5) H10B(0.5)
 O9(0.5) H9A(0.5) H9B(0.5)
5.a Riding coordinates:
 O10(H10A,H10B)
5.b Free rotating group:
 O9(H9A,H9B)
5.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C26(H26), C30(H30), C32(H32), C31(H31), C27(H27), C1(H1), C2(H2),
 C11(H11), C3(H3), C7(H7), C8(H8), C9(H9), C12(H12), C22(H22), C21(H21),
 C20(H20), C17(H17), C16(H16), C15(H15)
5.d Fitted pentagon refined as free rotating group:
 C19(O4,C22,C21,C20), O3(C17,C16,C15,C14)
;
_atom_sites_solution_hydrogens   mixed
_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
In1 In 0.28512(3) 0.42253(3) 0.25935(2) 0.02242(11) Uani 1 1 d . . . . .
S3 S 0.49759(10) 0.59858(11) 0.40249(9) 0.0245(2) Uani 1 1 d . . . . .
S2 S 0.36517(13) 0.33707(13) 0.08613(10) 0.0338(3) Uani 1 1 d . . . . .
S1 S 0.25761(15) 0.21923(13) 0.30319(14) 0.0488(4) Uani 1 1 d . . . . .
O5 O 0.5274(3) 0.2836(3) 0.2495(3) 0.0298(7) Uani 1 1 d . . . . .
O7 O 0.3150(3) 0.6581(3) 0.2593(3) 0.0289(6) Uani 1 1 d . . . . .
O8 O 0.4633(3) 0.9115(3) 0.3116(3) 0.0329(7) Uani 1 1 d . . . . .
O6 O 0.6838(4) 0.1546(4) 0.1221(3) 0.0434(9) Uani 1 1 d . . . . .
N1 N 0.1696(4) 0.5399(4) 0.3839(4) 0.0303(7) Uani 1 1 d . . . . .
N2 N 0.0697(4) 0.4141(4) 0.1500(4) 0.0381(8) Uani 1 1 d . . . . .
C29 C 0.5131(4) 0.8336(4) 0.3683(4) 0.0258(8) Uani 1 1 d . . . . .
C28 C 0.4290(4) 0.6991(4) 0.3349(4) 0.0225(8) Uani 1 1 d . . . . .
C25 C 0.5447(5) 0.1439(5) -0.0425(4) 0.0338(10) Uani 1 1 d . . . . .
H25 H 0.472901 0.154805 -0.095703 0.041 Uiso 1 1 calc R U . . .
C24 C 0.5692(5) 0.1925(4) 0.0727(4) 0.0314(9) Uani 1 1 d . . . . .
C26 C 0.6512(5) 0.0727(5) -0.0656(5) 0.0400(11) Uani 1 1 d . . . . .
H26 H 0.662580 0.028278 -0.137078 0.048 Uiso 1 1 calc R U . . .
C30 C 0.6361(5) 0.9023(5) 0.4489(5) 0.0349(10) Uani 1 1 d . . . . .
H30 H 0.690553 0.872076 0.499146 0.042 Uiso 1 1 calc R U . . .
C23 C 0.4970(4) 0.2690(4) 0.1496(4) 0.0274(9) Uani 1 1 d . . . . .
C32 C 0.5584(5) 1.0299(5) 0.3582(4) 0.0358(10) Uani 1 1 d . . . . .
H32 H 0.550574 1.101385 0.335562 0.043 Uiso 1 1 calc R U . . .
C31 C 0.6654(5) 1.0287(5) 0.4417(5) 0.0401(11) Uani 1 1 d . . . . .
H31 H 0.742931 1.097277 0.485799 0.048 Uiso 1 1 calc R U . . .
C27 C 0.7307(5) 0.0817(6) 0.0339(5) 0.0456(13) Uani 1 1 d . . . . .
H27 H 0.808161 0.043735 0.042921 0.055 Uiso 1 1 calc R U . . .
C5 C 0.0391(5) 0.5425(5) 0.3315(6) 0.0413(8) Uani 1 1 d . . . . .
C1 C 0.2212(6) 0.6024(5) 0.4989(5) 0.0378(9) Uani 1 1 d . . . . .
H1 H 0.310662 0.600077 0.534194 0.045 Uiso 1 1 calc R U . . .
C6 C -0.0129(5) 0.4763(5) 0.2086(6) 0.0449(9) Uani 1 1 d . . . . .
C2 C 0.1456(7) 0.6711(6) 0.5681(7) 0.0560(11) Uani 1 1 d . . . . .
H2 H 0.184341 0.714510 0.647766 0.067 Uiso 1 1 calc R U . . .
C4 C -0.0439(6) 0.6079(6) 0.3959(8) 0.0588(11) Uani 1 1 d . . . . .
C11 C -0.2324(7) 0.5406(8) 0.2198(10) 0.0811(14) Uani 1 1 d . . . . .
H11 H -0.322497 0.539426 0.183088 0.097 Uiso 1 1 calc R U . . .
C3 C 0.0135(8) 0.6731(7) 0.5160(8) 0.0683(12) Uani 1 1 d . . . . .
H3 H -0.038418 0.718005 0.560521 0.082 Uiso 1 1 calc R U . . .
C10 C -0.1492(5) 0.4764(6) 0.1514(8) 0.0623(12) Uani 1 1 d . . . . .
C7 C 0.0234(6) 0.3497(6) 0.0347(6) 0.0515(11) Uani 1 1 d . . . . .
H7 H 0.080580 0.305726 -0.004368 0.062 Uiso 1 1 calc R U . . .
O1 O 0.0085(6) 0.2355(7) 0.2404(6) 0.0574(16) Uani 0.7 1 d . . P A 1
C8 C -0.1102(7) 0.3471(7) -0.0287(7) 0.0694(14) Uani 1 1 d . . . . .
H8 H -0.140515 0.303690 -0.108690 0.083 Uiso 1 1 calc R U . . .
C9 C -0.1946(7) 0.4097(7) 0.0299(8) 0.0746(13) Uani 1 1 d . . . . .
H9 H -0.282984 0.408179 -0.011004 0.090 Uiso 1 1 calc R U . . .
C12 C -0.1848(7) 0.5998(8) 0.3312(10) 0.0798(14) Uani 1 1 d . . . . .
H12 H -0.242505 0.638955 0.371724 0.096 Uiso 1 1 calc R U . . .
C18 C 0.1056(15) 0.1121(14) 0.2076(13) 0.0246(19) Uani 0.3 1 d . U P B 2
C13 C 0.0931(8) 0.1671(9) 0.2585(8) 0.0439(16) Uani 0.7 1 d . . P A 1
C19 C 0.0417(11) 0.0205(13) 0.2340(10) 0.034(2) Uani 0.3 1 d G U P B 2
O4 O 0.0721(9) 0.0062(10) 0.3392(8) 0.040(2) Uani 0.3 1 d G . P B 2
C22 C -0.0409(12) -0.0820(12) 0.3329(10) 0.046(3) Uani 0.3 1 d G . P B 2
H22 H -0.048082 -0.108713 0.390105 0.056 Uiso 0.3 1 calc R U P B 2
C21 C -0.1412(9) -0.1222(11) 0.2238(11) 0.034(2) Uani 0.3 1 d G . P B 2
H21 H -0.225486 -0.179951 0.197090 0.041 Uiso 0.3 1 calc R U P B 2
C20 C -0.0901(12) -0.0589(13) 0.1627(9) 0.043(3) Uani 0.3 1 d G . P B 2
H20 H -0.135060 -0.067852 0.088972 0.052 Uiso 0.3 1 calc R U P B 2
O3 O -0.0902(5) 0.0003(6) 0.2500(6) 0.072(2) Uani 0.7 1 d G . P A 1
C17 C -0.1066(5) -0.1266(7) 0.2593(7) 0.059(2) Uani 0.7 1 d G . P A 1
H17 H -0.187375 -0.175222 0.254354 0.071 Uiso 0.7 1 calc R U P A 1
C16 C 0.0219(7) -0.1663(6) 0.2773(8) 0.088(4) Uani 0.7 1 d G . P A 1
H16 H 0.040044 -0.245442 0.286235 0.106 Uiso 0.7 1 calc R U P A 1
C15 C 0.1178(5) -0.0639(7) 0.2792(7) 0.0525(19) Uani 0.7 1 d G . P A 1
H15 H 0.209740 -0.064242 0.289621 0.063 Uiso 0.7 1 calc R U P A 1
C14 C 0.0485(5) 0.0390(5) 0.2623(6) 0.0406(15) Uani 0.7 1 d G . P A 1
O2 O 0.0610(11) 0.1118(11) 0.1136(9) 0.0315(19) Uani 0.3 1 d . . P B 2
O10 O -0.0070(10) -0.0057(12) 0.4465(9) 0.072(3) Uani 0.5 1 d . . P C 1
H10A H -0.027160 0.005777 0.384789 0.108 Uiso 0.5 1 d R U P C 1
H10B H 0.059330 -0.047313 0.444499 0.108 Uiso 0.5 1 d R U P C 1
O9 O 0.1209(13) -0.1546(10) 0.2825(10) 0.071(3) Uani 0.5 1 d G . P D 2
H9A H 0.135247 -0.235983 0.255849 0.107 Uiso 0.5 1 d G U P D 2
H9B H 0.147090 -0.128542 0.354989 0.107 Uiso 0.5 1 d G U P D 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
In1 S3 2.5396(12) . ?
In1 S2 2.5218(13) . ?
In1 S1 2.4888(14) . ?
In1 O7 2.532(3) . ?
In1 N1 2.337(4) . ?
In1 N2 2.294(4) . ?
S3 C28 1.734(4) . ?
S2 C23 1.769(5) . ?
S1 C18 1.724(15) . ?
S1 C13 1.630(8) . ?
O5 C23 1.224(5) . ?
O7 C28 1.246(5) . ?
O8 C29 1.371(5) . ?
O8 C32 1.366(6) . ?
O6 C24 1.370(6) . ?
O6 C27 1.372(6) . ?
N1 C5 1.357(6) . ?
N1 C1 1.340(7) . ?
N2 C6 1.355(7) . ?
N2 C7 1.342(8) . ?
C29 C28 1.473(6) . ?
C29 C30 1.359(6) . ?
C25 H25 0.9300 . ?
C25 C24 1.356(7) . ?
C25 C26 1.427(7) . ?
C24 C23 1.464(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.321(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.418(7) . ?
C32 H32 0.9300 . ?
C32 C31 1.349(7) . ?
C31 H31 0.9300 . ?
C27 H27 0.9300 . ?
C5 C6 1.429(9) . ?
C5 C4 1.413(8) . ?
C1 H1 0.9300 . ?
C1 C2 1.400(7) . ?
C6 C10 1.419(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.369(11) . ?
C4 C3 1.401(11) . ?
C4 C12 1.464(10) . ?
C11 H11 0.9300 . ?
C11 C10 1.442(12) . ?
C11 C12 1.295(13) . ?
C3 H3 0.9300 . ?
C10 C9 1.414(12) . ?
C7 H7 0.9300 . ?
C7 C8 1.410(8) . ?
O1 C13 1.221(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.371(12) . ?
C9 H9 0.9300 . ?
C12 H12 0.9300 . ?
C18 C19 1.355(17) . ?
C18 O2 1.210(18) . ?
C13 C14 1.447(9) . ?
C19 O4 1.4200 . ?
C19 C20 1.4200 . ?
O4 C22 1.4200 . ?
C22 H22 0.9300 . ?
C22 C21 1.4200 . ?
C21 H21 0.9300 . ?
C21 C20 1.4200 . ?
C20 H20 0.9300 . ?
O3 C17 1.4200 . ?
O3 C14 1.4200 . ?
C17 H17 0.9300 . ?
C17 C16 1.4200 . ?
C16 H16 0.9300 . ?
C16 C15 1.4200 . ?
C15 H15 0.9300 . ?
C15 C14 1.4200 . ?
O10 H10A 0.8503 . ?
O10 H10B 0.8499 . ?
O9 H9A 0.8501 . ?
O9 H9B 0.8496 . ?

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
S2 In1 S3 98.54(4) . . ?
S2 In1 O7 87.79(8) . . ?
S1 In1 S3 111.31(4) . . ?
S1 In1 S2 103.90(5) . . ?
S1 In1 O7 167.60(8) . . ?
O7 In1 S3 61.99(7) . . ?
N1 In1 S3 86.68(10) . . ?
N1 In1 S2 160.12(11) . . ?
N1 In1 S1 91.83(10) . . ?
N1 In1 O7 77.71(11) . . ?
N2 In1 S3 139.53(10) . . ?
N2 In1 S2 92.32(13) . . ?
N2 In1 S1 103.51(10) . . ?
N2 In1 O7 79.76(12) . . ?
N2 In1 N1 71.94(17) . . ?
C28 S3 In1 82.78(14) . . ?
C23 S2 In1 94.02(15) . . ?
C18 S1 In1 107.6(5) . . ?
C13 S1 In1 103.3(3) . . ?
C28 O7 In1 93.5(2) . . ?
C32 O8 C29 106.5(4) . . ?
C24 O6 C27 105.9(4) . . ?
C5 N1 In1 115.0(4) . . ?
C1 N1 In1 125.7(3) . . ?
C1 N1 C5 119.3(4) . . ?
C6 N2 In1 116.1(4) . . ?
C7 N2 In1 123.6(4) . . ?
C7 N2 C6 120.2(5) . . ?
O8 C29 C28 117.8(4) . . ?
C30 C29 O8 109.6(4) . . ?
C30 C29 C28 132.6(4) . . ?
O7 C28 S3 121.5(3) . . ?
O7 C28 C29 121.4(4) . . ?
C29 C28 S3 117.1(3) . . ?
C24 C25 H25 126.9 . . ?
C24 C25 C26 106.1(5) . . ?
C26 C25 H25 126.9 . . ?
O6 C24 C23 116.5(4) . . ?
C25 C24 O6 109.9(4) . . ?
C25 C24 C23 133.5(5) . . ?
C25 C26 H26 126.5 . . ?
C27 C26 C25 107.0(5) . . ?
C27 C26 H26 126.5 . . ?
C29 C30 H30 126.6 . . ?
C29 C30 C31 106.9(4) . . ?
C31 C30 H30 126.6 . . ?
O5 C23 S2 123.9(3) . . ?
O5 C23 C24 121.6(4) . . ?
C24 C23 S2 114.5(3) . . ?
O8 C32 H32 124.7 . . ?
C31 C32 O8 110.6(4) . . ?
C31 C32 H32 124.7 . . ?
C30 C31 H31 126.8 . . ?
C32 C31 C30 106.4(4) . . ?
C32 C31 H31 126.8 . . ?
O6 C27 H27 124.5 . . ?
C26 C27 O6 111.1(5) . . ?
C26 C27 H27 124.5 . . ?
N1 C5 C6 118.1(5) . . ?
N1 C5 C4 121.4(6) . . ?
C4 C5 C6 120.6(5) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.5(6) . . ?
C2 C1 H1 118.7 . . ?
N2 C6 C5 118.8(4) . . ?
N2 C6 C10 121.8(6) . . ?
C10 C6 C5 119.4(6) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.6(7) . . ?
C3 C2 H2 120.7 . . ?
C5 C4 C12 116.9(8) . . ?
C3 C4 C5 117.9(6) . . ?
C3 C4 C12 125.1(7) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C12 C11 C10 121.6(7) . . ?
C2 C3 C4 120.3(6) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C6 C10 C11 118.6(8) . . ?
C9 C10 C6 116.7(7) . . ?
C9 C10 C11 124.7(6) . . ?
N2 C7 H7 119.3 . . ?
N2 C7 C8 121.4(7) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 H8 120.6 . . ?
C9 C8 C7 118.7(8) . . ?
C9 C8 H8 120.6 . . ?
C10 C9 H9 119.5 . . ?
C8 C9 C10 121.1(6) . . ?
C8 C9 H9 119.5 . . ?
C4 C12 H12 118.6 . . ?
C11 C12 C4 122.8(8) . . ?
C11 C12 H12 118.6 . . ?
C19 C18 S1 120.0(11) . . ?
O2 C18 S1 119.9(12) . . ?
O2 C18 C19 119.9(13) . . ?
O1 C13 S1 125.6(7) . . ?
O1 C13 C14 118.5(7) . . ?
C14 C13 S1 114.9(6) . . ?
C18 C19 O4 129.4(10) . . ?
C18 C19 C20 121.2(10) . . ?
C20 C19 O4 108.0 . . ?
C22 O4 C19 108.0 . . ?
O4 C22 H22 126.0 . . ?
C21 C22 O4 108.0 . . ?
C21 C22 H22 126.0 . . ?
C22 C21 H21 126.0 . . ?
C22 C21 C20 108.0 . . ?
C20 C21 H21 126.0 . . ?
C19 C20 C21 108.0 . . ?
C19 C20 H20 126.0 . . ?
C21 C20 H20 126.0 . . ?
C14 O3 C17 108.0 . . ?
O3 C17 H17 126.0 . . ?
C16 C17 O3 108.0 . . ?
C16 C17 H17 126.0 . . ?
C17 C16 H16 126.0 . . ?
C17 C16 C15 108.0 . . ?
C15 C16 H16 126.0 . . ?
C16 C15 H15 126.0 . . ?
C16 C15 C14 108.0 . . ?
C14 C15 H15 126.0 . . ?
O3 C14 C13 119.1(5) . . ?
O3 C14 C15 108.0 . . ?
C15 C14 C13 132.9(5) . . ?
H10A O10 H10B 104.5 . . ?
H9A O9 H9B 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
In1 S3 C28 O7 4.6(3) . . . . ?
In1 S3 C28 C29 -173.7(3) . . . . ?
In1 S2 C23 O5 -5.7(4) . . . . ?
In1 S2 C23 C24 174.4(3) . . . . ?
In1 S1 C18 C19 -157.3(11) . . . . ?
In1 S1 C18 O2 28.1(13) . . . . ?
In1 S1 C13 O1 -18.6(10) . . . . ?
In1 S1 C13 C14 173.5(6) . . . . ?
In1 O7 C28 S3 -4.5(3) . . . . ?
In1 O7 C28 C29 173.7(3) . . . . ?
In1 N1 C5 C6 -0.7(5) . . . . ?
In1 N1 C5 C4 179.0(3) . . . . ?
In1 N1 C1 C2 179.9(3) . . . . ?
In1 N2 C6 C5 0.7(5) . . . . ?
In1 N2 C6 C10 -178.9(4) . . . . ?
In1 N2 C7 C8 179.8(4) . . . . ?
S1 C18 C19 O4 8(2) . . . . ?
S1 C18 C19 C20 173.4(7) . . . . ?
S1 C13 C14 O3 166.2(5) . . . . ?
S1 C13 C14 C15 -12.3(11) . . . . ?
O8 C29 C28 S3 176.8(3) . . . . ?
O8 C29 C28 O7 -1.5(6) . . . . ?
O8 C29 C30 C31 -0.5(6) . . . . ?
O8 C32 C31 C30 -0.3(6) . . . . ?
O6 C24 C23 S2 171.1(3) . . . . ?
O6 C24 C23 O5 -8.7(6) . . . . ?
N1 C5 C6 N2 0.0(6) . . . . ?
N1 C5 C6 C10 179.6(4) . . . . ?
N1 C5 C4 C3 1.4(7) . . . . ?
N1 C5 C4 C12 -177.6(5) . . . . ?
N1 C1 C2 C3 0.7(8) . . . . ?
N2 C6 C10 C11 177.9(5) . . . . ?
N2 C6 C10 C9 -0.6(7) . . . . ?
N2 C7 C8 C9 -1.4(8) . . . . ?
C29 O8 C32 C31 0.0(6) . . . . ?
C29 C30 C31 C32 0.5(6) . . . . ?
C28 C29 C30 C31 -179.6(5) . . . . ?
C25 C24 C23 S2 -11.9(7) . . . . ?
C25 C24 C23 O5 168.3(5) . . . . ?
C25 C26 C27 O6 0.0(6) . . . . ?
C24 O6 C27 C26 -0.4(6) . . . . ?
C24 C25 C26 C27 0.3(6) . . . . ?
C26 C25 C24 O6 -0.5(5) . . . . ?
C26 C25 C24 C23 -177.7(5) . . . . ?
C30 C29 C28 S3 -4.2(7) . . . . ?
C30 C29 C28 O7 177.6(5) . . . . ?
C32 O8 C29 C28 179.6(4) . . . . ?
C32 O8 C29 C30 0.3(5) . . . . ?
C27 O6 C24 C25 0.6(5) . . . . ?
C27 O6 C24 C23 178.2(4) . . . . ?
C5 N1 C1 C2 -0.1(7) . . . . ?
C5 C6 C10 C11 -1.7(7) . . . . ?
C5 C6 C10 C9 179.8(5) . . . . ?
C5 C4 C3 C2 -0.8(8) . . . . ?
C5 C4 C12 C11 -2.5(9) . . . . ?
C1 N1 C5 C6 179.4(4) . . . . ?
C1 N1 C5 C4 -1.0(6) . . . . ?
C1 C2 C3 C4 -0.2(8) . . . . ?
C6 N2 C7 C8 1.4(8) . . . . ?
C6 C5 C4 C3 -178.9(5) . . . . ?
C6 C5 C4 C12 2.1(7) . . . . ?
C6 C10 C9 C8 0.7(8) . . . . ?
C4 C5 C6 N2 -179.7(4) . . . . ?
C4 C5 C6 C10 -0.1(7) . . . . ?
C11 C10 C9 C8 -177.8(6) . . . . ?
C3 C4 C12 C11 178.6(6) . . . . ?
C10 C11 C12 C4 0.7(11) . . . . ?
C7 N2 C6 C5 179.2(4) . . . . ?
C7 N2 C6 C10 -0.4(7) . . . . ?
C7 C8 C9 C10 0.3(9) . . . . ?
O1 C13 C14 O3 -2.6(11) . . . . ?
O1 C13 C14 C15 178.9(7) . . . . ?
C12 C4 C3 C2 178.1(5) . . . . ?
C12 C11 C10 C6 1.4(9) . . . . ?
C12 C11 C10 C9 179.8(6) . . . . ?
C18 C19 O4 C22 166.5(16) . . . . ?
C18 C19 C20 C21 -167.9(15) . . . . ?
C19 O4 C22 C21 0.0 . . . . ?
O4 C19 C20 C21 0.0 . . . . ?
O4 C22 C21 C20 0.0 . . . . ?
C22 C21 C20 C19 0.0 . . . . ?
C20 C19 O4 C22 0.0 . . . . ?
O3 C17 C16 C15 0.0 . . . . ?
C17 O3 C14 C13 -178.8(8) . . . . ?
C17 O3 C14 C15 0.0 . . . . ?
C17 C16 C15 C14 0.0 . . . . ?
C16 C15 C14 C13 178.6(9) . . . . ?
C16 C15 C14 O3 0.0 . . . . ?
C14 O3 C17 C16 0.0 . . . . ?
O2 C18 C19 O4 -177.0(12) . . . . ?
O2 C18 C19 C20 -12.0(19) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
