# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1969467'
loop_
_audit_author_name
_audit_author_address
'Ranjay Tiwari'
;National Institute of Science Education and Research
India
;
_audit_update_record             
;
2021-01-10 deposited with the CCDC.	2021-02-15 downloaded from the CCDC.
;
_audit_creation_date             2021-01-01
_audit_creation_method           
;
Olex2 1.3-beta
(compiled 2020.04.02 svn.r1fbe7b6f for OlexSys, GUI svn.r6076)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H50 Cd2 N8 O20 S4, 0.5(O2)'
_chemical_formula_sum            'C52 H50 Cd2 N8 O21 S4'
_chemical_formula_weight         1474.02
_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'
Cd Cd -0.8075 1.2024 '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                   7.3724(2)
_cell_length_b                   33.4103(9)
_cell_length_c                   11.7744(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.009(2)
_cell_angle_gamma                90
_cell_volume                     2813.94(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5130
_cell_measurement_temperature    296.15(2)
_cell_measurement_theta_max      21.24
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.811
_shelx_estimated_absorpt_T_min   0.776
_exptl_absorpt_coefficient_mu    0.992
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0670 before and 0.0597 after correction. The Ratio of minimum to maximum transmission is 0.9236. The λ/2 correction factor is 0.00150.'
_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    1.740
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            43935
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.884
_diffrn_ambient_temperature      296.15(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4271
_reflns_number_total             5747
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         5747
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.029
_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)+(0.0234P)²+3.0532P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0795
_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) groups, All S(H,H,H,H) groups
2. Restrained distances
 O1W-H1WB = O1W-H1WA = O2W_$1-H2WA_$1 = O2W_$1-H2WB_$1
 0.8 with sigma of 0.02
 H2WA-H2WB
 1.25 with sigma of 0.04
 H1WB-H1WA
 1.25 with sigma of 0.04
3. Rigid body (RIGU) restrains
 O2A, O2, O3A, O3, S1A, S1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O3, O3A, O2, S1, S1A, O2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(O2A)=Sof(O3A)=1-FVAR(1)
 Sof(O2)=Sof(O3)=FVAR(1)
 Sof(S1A)=1-FVAR(2)
 Sof(S1)=FVAR(2)
 Fixed Sof: O3W(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C12(H12), C16(H16), C10(H10), C7(H7A), C8(H8A), C11(H11), C4(H4),
 C13(H13), C17(H17), C6(H6), C18(H18), C23(H23), C21(H21), C26(H26), C25(H25),
 C20(H20), C22(H22)
5.b Idealised tetrahedral OH refined as rotating group:
 O8(H8), O7(H7)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_special_details      
;
The structure was solved using Patterson Methods, followed by a Tangent Expansion (ShelXS). RE = 0.2, Nqual =  -1, Ralpha = 0.024
;
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
Cd1 Cd 0.54081(3) 0.62561(2) 0.42324(2) 0.02615(8) Uani 1 1 d . . . . .
S2 S 0.53786(13) 0.69194(3) 0.99621(8) 0.0365(2) Uani 1 1 d . . . . .
S1 S 0.287(3) 0.58909(14) 0.6259(7) 0.0325(17) Uani 0.57(4) 1 d . . P A 1
O1 O 0.3377(4) 0.61725(8) 0.5459(2) 0.0430(7) Uani 1 1 d . . . . .
O4 O 0.6667(4) 0.70333(9) 0.9275(3) 0.0495(8) Uani 1 1 d . . . . .
N2 N 1.3509(4) 0.82206(8) 0.8370(2) 0.0272(6) Uani 1 1 d . . . . .
O6 O 0.4392(4) 0.72573(9) 1.0309(3) 0.0552(8) Uani 1 1 d . . . . .
N3 N 0.3695(4) 0.58187(9) 0.2795(3) 0.0341(7) Uani 1 1 d . . . . .
N1 N 0.7469(4) 0.66997(9) 0.5425(2) 0.0299(7) Uani 1 1 d . . . . .
O8 O -0.1350(4) 0.63963(9) 0.8639(3) 0.0593(9) Uani 1 1 d . . . . .
H8 H -0.154025 0.660689 0.894815 0.089 Uiso 1 1 calc R U . . .
O5 O 0.6205(4) 0.66631(10) 1.0934(3) 0.0668(10) Uani 1 1 d . . . . .
O7 O 0.1222(4) 0.68720(10) 0.9954(3) 0.0589(9) Uani 1 1 d . . . . .
H7 H 0.206495 0.702743 1.025010 0.088 Uiso 1 1 calc R U . . .
N4 N 0.1910(5) 0.43877(11) -0.1795(3) 0.0460(9) Uani 1 1 d . . . . .
C14 C 1.1137(5) 0.76076(10) 0.7263(3) 0.0245(7) Uani 1 1 d . . . . .
C9 C 0.9876(5) 0.72867(10) 0.6650(3) 0.0261(7) Uani 1 1 d . . . . .
C15 C 1.0446(5) 0.79774(11) 0.7503(3) 0.0325(8) Uani 1 1 d . . . . .
H15 H 0.916471 0.802469 0.730329 0.039 Uiso 1 1 calc R U . . .
C3 C 0.3603(5) 0.66273(10) 0.9034(3) 0.0278(8) Uani 1 1 d . . . . .
C19 C 0.2799(5) 0.52547(10) 0.0972(3) 0.0301(8) Uani 1 1 d . . . . .
C24 C 0.2445(5) 0.49564(11) 0.0012(3) 0.0332(8) Uani 1 1 d . . . . .
C2 C 0.1781(5) 0.66375(11) 0.9178(3) 0.0313(8) Uani 1 1 d . . . . .
C12 C 1.4165(5) 0.78640(10) 0.8158(3) 0.0321(8) Uani 1 1 d . . . . .
H12 H 1.544817 0.782114 0.839352 0.039 Uiso 1 1 calc R U . . .
C16 C 1.1645(5) 0.82713(11) 0.8032(3) 0.0335(9) Uani 1 1 d . . . . .
H16 H 1.114969 0.851804 0.816432 0.040 Uiso 1 1 calc R U . . .
C10 C 1.0428(5) 0.70332(12) 0.5867(3) 0.0370(9) Uani 1 1 d . . . . .
H10 H 1.161807 0.705473 0.573518 0.044 Uiso 1 1 calc R U . . .
C7 C 0.6957(5) 0.69405(11) 0.6196(3) 0.0354(9) Uani 1 1 d . . . . .
H7A H 0.576776 0.690943 0.632311 0.042 Uiso 1 1 calc R U . . .
C8 C 0.8100(5) 0.72323(11) 0.6813(3) 0.0359(9) Uani 1 1 d . . . . .
H8A H 0.767568 0.739318 0.733948 0.043 Uiso 1 1 calc R U . . .
C11 C 0.9195(5) 0.67483(12) 0.5285(3) 0.0375(9) Uani 1 1 d . . . . .
H11 H 0.959138 0.658015 0.476347 0.045 Uiso 1 1 calc R U . . .
C4 C 0.4029(5) 0.63844(10) 0.8172(3) 0.0315(8) Uani 1 1 d . . . . .
H4 H 0.523695 0.637916 0.806263 0.038 Uiso 1 1 calc R U . . .
C13 C 1.3052(5) 0.75541(10) 0.7608(3) 0.0300(8) Uani 1 1 d . . . . .
H13 H 1.358454 0.731199 0.747175 0.036 Uiso 1 1 calc R U . . .
C1 C 0.0416(5) 0.63955(12) 0.8487(3) 0.0370(9) Uani 1 1 d . . . . .
C17 C 0.3386(6) 0.59257(11) 0.1677(3) 0.0414(10) Uani 1 1 d . . . . .
H17 H 0.347607 0.619546 0.150427 0.050 Uiso 1 1 calc R U . . .
C6 C 0.0844(5) 0.61522(11) 0.7640(3) 0.0386(9) Uani 1 1 d . . . . .
H6 H -0.006885 0.598977 0.717840 0.046 Uiso 1 1 calc R U . . .
C18 C 0.2938(6) 0.56588(11) 0.0761(3) 0.0414(10) Uani 1 1 d . . . . .
H18 H 0.272807 0.575118 -0.000470 0.050 Uiso 1 1 calc R U . . .
C5 C 0.2651(6) 0.61527(11) 0.7485(3) 0.0360(9) Uani 1 1 d . . . . .
C23 C 0.2272(7) 0.50605(13) -0.1131(4) 0.0585(13) Uani 1 1 d . . . . .
H23 H 0.232869 0.532896 -0.132887 0.070 Uiso 1 1 calc R U . . .
C21 C 0.3495(7) 0.54331(12) 0.3004(3) 0.0540(12) Uani 1 1 d . . . . .
H21 H 0.366521 0.535057 0.377708 0.065 Uiso 1 1 calc R U . . .
C26 C 0.2062(7) 0.42841(13) -0.0697(4) 0.0575(13) Uani 1 1 d . . . . .
H26 H 0.198725 0.401344 -0.053043 0.069 Uiso 1 1 calc R U . . .
C25 C 0.2328(6) 0.45530(12) 0.0228(4) 0.0505(11) Uani 1 1 d . . . . .
H25 H 0.242575 0.446164 0.098643 0.061 Uiso 1 1 calc R U . . .
C20 C 0.3046(7) 0.51486(12) 0.2132(4) 0.0569(13) Uani 1 1 d . . . . .
H20 H 0.290899 0.488258 0.232835 0.068 Uiso 1 1 calc R U . . .
C22 C 0.2015(7) 0.47738(14) -0.1994(4) 0.0623(14) Uani 1 1 d . . . . .
H22 H 0.190978 0.485729 -0.276063 0.075 Uiso 1 1 calc R U . . .
O2 O 0.4423(16) 0.5616(2) 0.6703(6) 0.051(3) Uani 0.569(16) 1 d . . P A 1
O3 O 0.1142(14) 0.5685(2) 0.5728(6) 0.058(3) Uani 0.569(16) 1 d . . P A 1
O1W O 0.7034(5) 0.57226(10) 0.5196(4) 0.0698(10) Uani 1 1 d D . . . .
O2W O 0.7474(4) 0.62761(8) 0.3013(2) 0.0365(6) Uani 1 1 d . . . . .
O3W O 0.9121(8) 0.51251(19) 0.5077(6) 0.071(2) Uani 0.5 1 d . . P . .
O2A O 0.5573(17) 0.5760(3) 0.6885(6) 0.039(3) Uani 0.431(16) 1 d . . P A -1
O3A O 0.2404(19) 0.5525(3) 0.6127(9) 0.061(4) Uani 0.431(16) 1 d . . P A -1
S1A S 0.363(4) 0.5863(3) 0.6405(8) 0.032(2) Uani 0.43(4) 1 d . . P A -1
H1WA H 0.795(4) 0.5614(12) 0.519(4) 0.049 Uiso 1 1 d D U . . .
H1WB H 0.652(5) 0.5637(13) 0.566(3) 0.049 Uiso 1 1 d D U . . .
H2WA H 0.770(6) 0.6066(7) 0.275(3) 0.049 Uiso 1 1 d D U . . .
H2WB H 0.699(5) 0.6418(10) 0.247(3) 0.049 Uiso 1 1 d D 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
Cd1 O1 2.336(2) . ?
Cd1 N2 2.315(3) 4_475 ?
Cd1 N3 2.358(3) . ?
Cd1 N1 2.333(3) . ?
Cd1 O1W 2.290(3) . ?
Cd1 O2W 2.333(3) . ?
S2 O4 1.440(3) . ?
S2 O6 1.454(3) . ?
S2 O5 1.441(3) . ?
S2 C3 1.780(4) . ?
S1 O1 1.443(6) . ?
S1 C5 1.728(6) . ?
S1 O2 1.463(17) . ?
S1 O3 1.45(2) . ?
S1 O2A 2.00(2) . ?
S1 O3A 1.269(10) . ?
S1 S1A 0.554(8) . ?
O1 S1A 1.498(12) . ?
N2 C12 1.332(4) . ?
N2 C16 1.346(4) . ?
N3 C17 1.329(5) . ?
N3 C21 1.327(5) . ?
N1 C7 1.334(4) . ?
N1 C11 1.332(4) . ?
O8 H8 0.8200 . ?
O8 C1 1.356(4) . ?
O7 H7 0.8200 . ?
O7 C2 1.342(4) . ?
N4 C26 1.316(5) . ?
N4 C22 1.317(5) . ?
C14 C9 1.487(4) . ?
C14 C15 1.391(5) . ?
C14 C13 1.383(5) . ?
C9 C10 1.384(5) . ?
C9 C8 1.381(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.366(5) . ?
C3 C2 1.395(5) . ?
C3 C4 1.393(5) . ?
C19 C24 1.482(5) . ?
C19 C18 1.381(5) . ?
C19 C20 1.380(5) . ?
C24 C23 1.366(5) . ?
C24 C25 1.378(5) . ?
C2 C1 1.390(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.381(5) . ?
C16 H16 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.379(5) . ?
C7 H7A 0.9300 . ?
C7 C8 1.375(5) . ?
C8 H8A 0.9300 . ?
C11 H11 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.374(5) . ?
C13 H13 0.9300 . ?
C1 C6 1.381(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.376(5) . ?
C6 H6 0.9300 . ?
C6 C5 1.388(5) . ?
C18 H18 0.9300 . ?
C5 S1A 1.876(14) . ?
C23 H23 0.9300 . ?
C23 C22 1.376(6) . ?
C21 H21 0.9300 . ?
C21 C20 1.379(5) . ?
C26 H26 0.9300 . ?
C26 C25 1.389(5) . ?
C25 H25 0.9300 . ?
C20 H20 0.9300 . ?
C22 H22 0.9300 . ?
O2 O2A 0.952(7) . ?
O2 O3A 1.510(11) . ?
O2 S1A 1.02(2) . ?
O3 O3A 1.076(9) . ?
O3 S1A 1.91(2) . ?
O1W H1WA 0.770(18) . ?
O1W H1WB 0.788(18) . ?
O2W H2WA 0.798(18) . ?
O2W H2WB 0.804(18) . ?
O3W O3W 1.588(12) 3_766 ?
O2A S1A 1.45(3) . ?
O3A S1A 1.433(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 N3 93.32(10) . . ?
N2 Cd1 O1 87.21(9) 4_475 . ?
N2 Cd1 N3 89.50(10) 4_475 . ?
N2 Cd1 N1 91.18(10) 4_475 . ?
N2 Cd1 O2W 97.12(10) 4_475 . ?
N1 Cd1 O1 97.19(10) . . ?
N1 Cd1 N3 169.49(10) . . ?
O1W Cd1 O1 86.42(12) . . ?
O1W Cd1 N2 173.56(12) . 4_475 ?
O1W Cd1 N3 89.92(13) . . ?
O1W Cd1 N1 90.55(13) . . ?
O1W Cd1 O2W 89.19(12) . . ?
O2W Cd1 O1 174.76(10) . . ?
O2W Cd1 N3 83.79(10) . . ?
O2W Cd1 N1 85.71(10) . . ?
O4 S2 O6 113.28(18) . . ?
O4 S2 O5 113.20(19) . . ?
O4 S2 C3 106.66(17) . . ?
O6 S2 C3 104.77(17) . . ?
O5 S2 O6 112.5(2) . . ?
O5 S2 C3 105.58(17) . . ?
O1 S1 C5 107.8(3) . . ?
O1 S1 O2 109.7(12) . . ?
O1 S1 O3 111.6(9) . . ?
O1 S1 O2A 89.4(10) . . ?
C5 S1 O2A 95.1(7) . . ?
O2 S1 C5 104.0(8) . . ?
O2 S1 O2A 26.6(5) . . ?
O3 S1 C5 110.6(10) . . ?
O3 S1 O2 112.7(5) . . ?
O3 S1 O2A 138.4(5) . . ?
O3A S1 O1 130.8(5) . . ?
O3A S1 C5 120.9(6) . . ?
O3A S1 O2 66.7(7) . . ?
O3A S1 O3 46.1(7) . . ?
O3A S1 O2A 92.9(10) . . ?
S1A S1 O1 84.7(16) . . ?
S1A S1 C5 96.8(15) . . ?
S1A S1 O2 30.1(11) . . ?
S1A S1 O3 140.5(13) . . ?
S1A S1 O2A 4.6(10) . . ?
S1A S1 O3A 95.6(13) . . ?
S1 O1 Cd1 142.0(6) . . ?
S1 O1 S1A 21.6(2) . . ?
S1A O1 Cd1 124.0(9) . . ?
C12 N2 Cd1 123.3(2) . 4_676 ?
C12 N2 C16 116.6(3) . . ?
C16 N2 Cd1 120.0(2) . 4_676 ?
C17 N3 Cd1 118.6(2) . . ?
C21 N3 Cd1 122.2(3) . . ?
C21 N3 C17 116.4(3) . . ?
C7 N1 Cd1 122.8(2) . . ?
C11 N1 Cd1 120.3(2) . . ?
C11 N1 C7 116.6(3) . . ?
C1 O8 H8 109.5 . . ?
C2 O7 H7 109.5 . . ?
C26 N4 C22 116.0(4) . . ?
C15 C14 C9 121.5(3) . . ?
C13 C14 C9 121.6(3) . . ?
C13 C14 C15 116.9(3) . . ?
C10 C9 C14 121.0(3) . . ?
C8 C9 C14 122.0(3) . . ?
C8 C9 C10 117.0(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C2 C3 S2 119.9(3) . . ?
C4 C3 S2 120.3(3) . . ?
C4 C3 C2 119.8(3) . . ?
C18 C19 C24 121.8(3) . . ?
C20 C19 C24 122.6(3) . . ?
C20 C19 C18 115.5(3) . . ?
C23 C24 C19 122.5(3) . . ?
C23 C24 C25 115.8(4) . . ?
C25 C24 C19 121.6(3) . . ?
O7 C2 C3 124.1(3) . . ?
O7 C2 C1 116.1(3) . . ?
C1 C2 C3 119.8(3) . . ?
N2 C12 H12 118.1 . . ?
N2 C12 C13 123.8(3) . . ?
C13 C12 H12 118.1 . . ?
N2 C16 C15 123.1(3) . . ?
N2 C16 H16 118.4 . . ?
C15 C16 H16 118.4 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.3(3) . . ?
C11 C10 H10 120.4 . . ?
N1 C7 H7A 118.4 . . ?
N1 C7 C8 123.3(3) . . ?
C8 C7 H7A 118.4 . . ?
C9 C8 H8A 120.0 . . ?
C7 C8 C9 120.0(3) . . ?
C7 C8 H8A 120.0 . . ?
N1 C11 C10 123.9(3) . . ?
N1 C11 H11 118.1 . . ?
C10 C11 H11 118.1 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4 120.3 . . ?
C14 C13 H13 120.3 . . ?
C12 C13 C14 119.3(3) . . ?
C12 C13 H13 120.3 . . ?
O8 C1 C2 120.2(4) . . ?
O8 C1 C6 119.4(4) . . ?
C6 C1 C2 120.4(3) . . ?
N3 C17 H17 118.2 . . ?
N3 C17 C18 123.6(4) . . ?
C18 C17 H17 118.2 . . ?
C1 C6 H6 120.4 . . ?
C1 C6 C5 119.2(3) . . ?
C5 C6 H6 120.4 . . ?
C19 C18 H18 119.8 . . ?
C17 C18 C19 120.4(4) . . ?
C17 C18 H18 119.8 . . ?
S1 C5 S1A 17.05(16) . . ?
C4 C5 S1 124.9(7) . . ?
C4 C5 C6 121.3(3) . . ?
C4 C5 S1A 109.8(7) . . ?
C6 C5 S1 113.3(7) . . ?
C6 C5 S1A 128.8(7) . . ?
C24 C23 H23 119.5 . . ?
C24 C23 C22 120.9(4) . . ?
C22 C23 H23 119.5 . . ?
N3 C21 H21 118.4 . . ?
N3 C21 C20 123.3(4) . . ?
C20 C21 H21 118.4 . . ?
N4 C26 H26 117.9 . . ?
N4 C26 C25 124.2(4) . . ?
C25 C26 H26 117.9 . . ?
C24 C25 C26 119.4(4) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.7(4) . . ?
C21 C20 H20 119.7 . . ?
N4 C22 C23 123.7(4) . . ?
N4 C22 H22 118.2 . . ?
C23 C22 H22 118.2 . . ?
S1 O2 O3A 50.5(7) . . ?
O2A O2 S1 110.0(9) . . ?
O2A O2 O3A 158.4(10) . . ?
O2A O2 S1A 94.3(13) . . ?
S1A O2 S1 15.8(6) . . ?
S1A O2 O3A 65.7(10) . . ?
S1 O3 S1A 10.6(3) . . ?
O3A O3 S1 58.1(7) . . ?
O3A O3 S1A 48.0(7) . . ?
Cd1 O1W H1WA 136(3) . . ?
Cd1 O1W H1WB 110(3) . . ?
H1WA O1W H1WB 114(4) . . ?
Cd1 O2W H2WA 116(3) . . ?
Cd1 O2W H2WB 105(3) . . ?
H2WA O2W H2WB 108(3) . . ?
O2 O2A S1 43.4(6) . . ?
O2 O2A S1A 44.7(7) . . ?
S1A O2A S1 1.8(4) . . ?
S1 O3A O2 62.8(10) . . ?
S1 O3A S1A 22.6(3) . . ?
O3 O3A S1 75.8(12) . . ?
O3 O3A O2 138.6(9) . . ?
O3 O3A S1A 98.0(13) . . ?
S1A O3A O2 40.5(11) . . ?
S1 S1A O1 73.7(18) . . ?
S1 S1A C5 66.1(15) . . ?
S1 S1A O2 134.1(14) . . ?
S1 S1A O3 28.9(10) . . ?
S1 S1A O2A 173.6(14) . . ?
S1 S1A O3A 61.8(11) . . ?
O1 S1A C5 98.5(10) . . ?
O1 S1A O3 88.4(11) . . ?
C5 S1A O3 87.5(10) . . ?
O2 S1A O1 140.3(15) . . ?
O2 S1A C5 117.7(6) . . ?
O2 S1A O3 107.7(8) . . ?
O2 S1A O2A 41.0(11) . . ?
O2 S1A O3A 73.8(7) . . ?
O2A S1A O1 112.7(11) . . ?
O2A S1A C5 111.4(7) . . ?
O2A S1A O3 148.0(8) . . ?
O3A S1A O1 114.6(13) . . ?
O3A S1A C5 103.7(11) . . ?
O3A S1A O3 33.9(7) . . ?
O3A S1A O2A 114.3(13) . . ?

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
Cd1 O1 S1A S1 -151.5(12) . . . . ?
Cd1 O1 S1A C5 146.6(6) . . . . ?
Cd1 O1 S1A O2 -10(2) . . . . ?
Cd1 O1 S1A O3 -126.2(7) . . . . ?
Cd1 O1 S1A O2A 29.0(6) . . . . ?
Cd1 O1 S1A O3A -104.1(16) . . . . ?
Cd1 N2 C12 C13 -177.7(3) 4_676 . . . ?
Cd1 N2 C16 C15 179.0(3) 4_676 . . . ?
Cd1 N3 C17 C18 159.3(3) . . . . ?
Cd1 N3 C21 C20 -158.7(4) . . . . ?
Cd1 N1 C7 C8 -172.8(3) . . . . ?
Cd1 N1 C11 C10 173.0(3) . . . . ?
S2 C3 C2 O7 3.3(5) . . . . ?
S2 C3 C2 C1 -177.1(3) . . . . ?
S2 C3 C4 C5 178.2(3) . . . . ?
S1 O1 S1A C5 -62.0(16) . . . . ?
S1 O1 S1A O2 142(2) . . . . ?
S1 O1 S1A O3 25.2(9) . . . . ?
S1 O1 S1A O2A -179.5(16) . . . . ?
S1 O1 S1A O3A 47.4(11) . . . . ?
S1 C5 S1A O1 67.8(19) . . . . ?
S1 C5 S1A O2 -128.9(16) . . . . ?
S1 C5 S1A O3 -20.1(10) . . . . ?
S1 C5 S1A O2A -173.6(16) . . . . ?
S1 C5 S1A O3A -50.2(11) . . . . ?
S1 O2 O2A S1A -1.7(5) . . . . ?
S1 O2 O3A O3 3.6(10) . . . . ?
S1 O2 O3A S1A 5.0(6) . . . . ?
S1 O2 S1A O1 -124(3) . . . . ?
S1 O2 S1A C5 83(2) . . . . ?
S1 O2 S1A O3 -13.9(14) . . . . ?
S1 O2 S1A O2A 174.0(17) . . . . ?
S1 O2 S1A O3A -14.5(15) . . . . ?
S1 O3 O3A O2 -3.3(10) . . . . ?
S1 O3 O3A S1A -4.3(4) . . . . ?
S1 O2A S1A O1 175(100) . . . . ?
S1 O2A S1A C5 66(14) . . . . ?
S1 O2A S1A O2 -42(14) . . . . ?
S1 O2A S1A O3 -57(14) . . . . ?
S1 O2A S1A O3A -51(14) . . . . ?
S1 O3A S1A O1 -53.3(15) . . . . ?
S1 O3A S1A C5 52.9(12) . . . . ?
S1 O3A S1A O2 168.3(13) . . . . ?
S1 O3A S1A O3 -10.8(11) . . . . ?
S1 O3A S1A O2A 174.3(13) . . . . ?
O1 S1 C5 C4 -56.5(13) . . . . ?
O1 S1 C5 C6 115.4(10) . . . . ?
O1 S1 C5 S1A -87(2) . . . . ?
O1 S1 O2 O2A 42.2(10) . . . . ?
O1 S1 O2 O3A -127.0(6) . . . . ?
O1 S1 O2 S1A 35.9(15) . . . . ?
O1 S1 O3 O3A 126.4(9) . . . . ?
O1 S1 O3 S1A 109(2) . . . . ?
O1 S1 O3A O2 96(2) . . . . ?
O1 S1 O3A O3 -81.1(19) . . . . ?
O1 S1 O3A S1A 88(2) . . . . ?
O1 S1 S1A C5 107.4(4) . . . . ?
O1 S1 S1A O2 -146.4(13) . . . . ?
O1 S1 S1A O3 -118.1(15) . . . . ?
O1 S1 S1A O3A -130.6(5) . . . . ?
O4 S2 C3 C2 -148.1(3) . . . . ?
O4 S2 C3 C4 32.7(3) . . . . ?
N2 C12 C13 C14 -0.9(5) . . . . ?
O6 S2 C3 C2 -27.7(3) . . . . ?
O6 S2 C3 C4 153.1(3) . . . . ?
N3 C17 C18 C19 -0.4(7) . . . . ?
N3 C21 C20 C19 0.7(8) . . . . ?
N1 C7 C8 C9 -0.2(6) . . . . ?
O8 C1 C6 C5 179.9(3) . . . . ?
O5 S2 C3 C2 91.2(3) . . . . ?
O5 S2 C3 C4 -88.0(3) . . . . ?
O7 C2 C1 O8 -1.9(5) . . . . ?
O7 C2 C1 C6 178.1(3) . . . . ?
N4 C26 C25 C24 0.0(7) . . . . ?
C14 C9 C10 C11 -177.7(3) . . . . ?
C14 C9 C8 C7 177.7(3) . . . . ?
C14 C15 C16 N2 -1.6(6) . . . . ?
C9 C14 C15 C16 -177.7(3) . . . . ?
C9 C14 C13 C12 178.9(3) . . . . ?
C9 C10 C11 N1 0.2(6) . . . . ?
C15 C14 C9 C10 144.0(4) . . . . ?
C15 C14 C9 C8 -34.7(5) . . . . ?
C15 C14 C13 C12 -0.3(5) . . . . ?
C3 C2 C1 O8 178.5(3) . . . . ?
C3 C2 C1 C6 -1.5(6) . . . . ?
C3 C4 C5 S1 170.6(4) . . . . ?
C3 C4 C5 C6 -0.7(6) . . . . ?
C3 C4 C5 S1A 179.6(5) . . . . ?
C19 C24 C23 C22 177.5(4) . . . . ?
C19 C24 C25 C26 -177.6(4) . . . . ?
C24 C19 C18 C17 -175.8(4) . . . . ?
C24 C19 C20 C21 175.7(4) . . . . ?
C24 C23 C22 N4 0.3(8) . . . . ?
C2 C3 C4 C5 -1.0(5) . . . . ?
C2 C1 C6 C5 -0.2(6) . . . . ?
C12 N2 C16 C15 0.4(5) . . . . ?
C16 N2 C12 C13 0.8(5) . . . . ?
C10 C9 C8 C7 -1.0(5) . . . . ?
C7 N1 C11 C10 -1.3(6) . . . . ?
C8 C9 C10 C11 1.0(5) . . . . ?
C11 N1 C7 C8 1.3(6) . . . . ?
C4 C3 C2 O7 -177.5(4) . . . . ?
C4 C3 C2 C1 2.1(5) . . . . ?
C4 C5 S1A S1 -154.1(12) . . . . ?
C4 C5 S1A O1 -86.2(11) . . . . ?
C4 C5 S1A O2 77.0(14) . . . . ?
C4 C5 S1A O3 -174.2(4) . . . . ?
C4 C5 S1A O2A 32.3(7) . . . . ?
C4 C5 S1A O3A 155.7(11) . . . . ?
C13 C14 C9 C10 -35.2(5) . . . . ?
C13 C14 C9 C8 146.2(4) . . . . ?
C13 C14 C15 C16 1.5(5) . . . . ?
C1 C6 C5 S1 -171.0(4) . . . . ?
C1 C6 C5 C4 1.3(6) . . . . ?
C1 C6 C5 S1A -179.1(7) . . . . ?
C17 N3 C21 C20 1.9(7) . . . . ?
C6 C5 S1A S1 26.3(16) . . . . ?
C6 C5 S1A O1 94.1(7) . . . . ?
C6 C5 S1A O2 -102.6(18) . . . . ?
C6 C5 S1A O3 6.1(8) . . . . ?
C6 C5 S1A O2A -147.3(6) . . . . ?
C6 C5 S1A O3A -23.9(15) . . . . ?
C18 C19 C24 C23 1.3(6) . . . . ?
C18 C19 C24 C25 179.3(4) . . . . ?
C18 C19 C20 C21 -3.1(7) . . . . ?
C5 S1 O1 Cd1 135.5(4) . . . . ?
C5 S1 O1 S1A 95.5(19) . . . . ?
C5 S1 O2 O2A -72.8(9) . . . . ?
C5 S1 O2 O3A 117.9(8) . . . . ?
C5 S1 O2 S1A -79.2(19) . . . . ?
C5 S1 O3 O3A -113.5(7) . . . . ?
C5 S1 O3 S1A -130.9(19) . . . . ?
C5 S1 O3A O2 -92.8(13) . . . . ?
C5 S1 O3A O3 89.6(15) . . . . ?
C5 S1 O3A S1A -101.4(17) . . . . ?
C5 S1 S1A O1 -107.4(4) . . . . ?
C5 S1 S1A O2 106.3(14) . . . . ?
C5 S1 S1A O3 134.6(17) . . . . ?
C5 S1 S1A O3A 122.1(7) . . . . ?
C23 C24 C25 C26 0.4(6) . . . . ?
C21 N3 C17 C18 -2.1(6) . . . . ?
C26 N4 C22 C23 0.2(7) . . . . ?
C25 C24 C23 C22 -0.6(7) . . . . ?
C20 C19 C24 C23 -177.4(4) . . . . ?
C20 C19 C24 C25 0.5(6) . . . . ?
C20 C19 C18 C17 3.0(6) . . . . ?
C22 N4 C26 C25 -0.3(7) . . . . ?
O2 S1 O1 Cd1 22.9(13) . . . . ?
O2 S1 O1 S1A -17.2(9) . . . . ?
O2 S1 C5 C4 59.8(7) . . . . ?
O2 S1 C5 C6 -128.2(8) . . . . ?
O2 S1 C5 S1A 29.8(10) . . . . ?
O2 S1 O3 O3A 2.5(7) . . . . ?
O2 S1 O3 S1A -14.9(15) . . . . ?
O2 S1 O3A O3 -177.5(7) . . . . ?
O2 S1 O3A S1A -8.6(9) . . . . ?
O2 S1 S1A O1 146.4(13) . . . . ?
O2 S1 S1A C5 -106.3(14) . . . . ?
O2 S1 S1A O3 28(3) . . . . ?
O2 S1 S1A O3A 15.8(17) . . . . ?
O2 O2A S1A O1 -142.2(8) . . . . ?
O2 O2A S1A C5 108.2(7) . . . . ?
O2 O2A S1A O3 -14.3(12) . . . . ?
O2 O2A S1A O3A -8.9(8) . . . . ?
O2 O3A S1A S1 -168.3(13) . . . . ?
O2 O3A S1A O1 138.4(16) . . . . ?
O2 O3A S1A C5 -115.4(8) . . . . ?
O2 O3A S1A O3 -179.1(8) . . . . ?
O2 O3A S1A O2A 6.1(6) . . . . ?
O3 S1 O1 Cd1 -102.8(14) . . . . ?
O3 S1 O1 S1A -142.8(12) . . . . ?
O3 S1 C5 C4 -178.9(6) . . . . ?
O3 S1 C5 C6 -6.9(8) . . . . ?
O3 S1 C5 S1A 151.0(14) . . . . ?
O3 S1 O2 O2A 167.3(7) . . . . ?
O3 S1 O2 O3A -1.9(6) . . . . ?
O3 S1 O2 S1A 160.9(19) . . . . ?
O3 S1 O3A O2 177.5(7) . . . . ?
O3 S1 O3A S1A 169.0(11) . . . . ?
O3 S1 S1A O1 118.1(15) . . . . ?
O3 S1 S1A C5 -134.6(17) . . . . ?
O3 S1 S1A O2 -28(3) . . . . ?
O3 S1 S1A O3A -12.5(13) . . . . ?
O3 O3A S1A S1 10.8(11) . . . . ?
O3 O3A S1A O1 -42.5(15) . . . . ?
O3 O3A S1A C5 63.7(11) . . . . ?
O3 O3A S1A O2 179.1(8) . . . . ?
O3 O3A S1A O2A -174.9(7) . . . . ?
O2A S1 O1 Cd1 40.4(9) . . . . ?
O2A S1 O1 S1A 0.4(10) . . . . ?
O2A S1 C5 C4 34.4(5) . . . . ?
O2A S1 C5 C6 -153.6(5) . . . . ?
O2A S1 C5 S1A 4.3(11) . . . . ?
O2A S1 O2 O3A -169.2(9) . . . . ?
O2A S1 O2 S1A -6.4(18) . . . . ?
O2A S1 O3 O3A 11.0(9) . . . . ?
O2A S1 O3 S1A -6.4(14) . . . . ?
O2A S1 O3A O2 4.8(4) . . . . ?
O2A S1 O3A O3 -172.7(6) . . . . ?
O2A S1 O3A S1A -3.8(9) . . . . ?
O2A S1 S1A O1 -176(100) . . . . ?
O2A S1 S1A C5 -68(15) . . . . ?
O2A S1 S1A O2 38(13) . . . . ?
O2A S1 S1A O3 66(15) . . . . ?
O2A S1 S1A O3A 54(14) . . . . ?
O2A O2 O3A S1 -28(2) . . . . ?
O2A O2 O3A O3 -25(3) . . . . ?
O2A O2 O3A S1A -23(2) . . . . ?
O2A O2 S1A S1 -174.0(17) . . . . ?
O2A O2 S1A O1 62(2) . . . . ?
O2A O2 S1A C5 -91.2(13) . . . . ?
O2A O2 S1A O3 172.1(7) . . . . ?
O2A O2 S1A O3A 171.6(8) . . . . ?
O3A S1 O1 Cd1 -53(3) . . . . ?
O3A S1 O1 S1A -92.9(18) . . . . ?
O3A S1 C5 C4 130.8(15) . . . . ?
O3A S1 C5 C6 -57.2(17) . . . . ?
O3A S1 C5 S1A 100.7(15) . . . . ?
O3A S1 O2 O2A 169.2(9) . . . . ?
O3A S1 O2 S1A 162.8(18) . . . . ?
O3A S1 O3 S1A -17.4(18) . . . . ?
O3A S1 S1A O1 130.6(5) . . . . ?
O3A S1 S1A C5 -122.1(7) . . . . ?
O3A S1 S1A O2 -15.8(17) . . . . ?
O3A S1 S1A O3 12.5(13) . . . . ?
O3A O2 O2A S1 23.0(19) . . . . ?
O3A O2 O2A S1A 21(2) . . . . ?
O3A O2 S1A S1 14.5(15) . . . . ?
O3A O2 S1A O1 -109.2(18) . . . . ?
O3A O2 S1A C5 97.2(13) . . . . ?
O3A O2 S1A O3 0.5(5) . . . . ?
O3A O2 S1A O2A -171.6(8) . . . . ?
S1A S1 O1 Cd1 40.0(18) . . . . ?
S1A S1 C5 C4 30.1(13) . . . . ?
S1A S1 C5 C6 -157.9(13) . . . . ?
S1A S1 O2 O2A 6.4(18) . . . . ?
S1A S1 O2 O3A -162.8(18) . . . . ?
S1A S1 O3 O3A 17.4(18) . . . . ?
S1A S1 O3A O2 8.6(9) . . . . ?
S1A S1 O3A O3 -169.0(11) . . . . ?
S1A O2 O2A S1 1.7(5) . . . . ?
S1A O2 O3A S1 -5.0(5) . . . . ?
S1A O2 O3A O3 -1.4(12) . . . . ?
S1A O3 O3A S1 4.3(4) . . . . ?
S1A O3 O3A O2 0.9(8) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT430_1                   
;
PROBLEM: Short Inter D...A Contact  O3       ..O3W      .       2.40 Ang.  
RESPONSE: This alert arises due to the disordered oxygen atoms of the 
sulfonate group and disordered water molecule. The hydrogen atoms of 
disordered water molecule were not positioned on Fourier map thus the 
oxygen atom O3w of a water molecule is present as an isolated oxygen atom.
;
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1969468'
loop_
_audit_author_name
_audit_author_address
'Ranjay Tiwari'
;National Institute of Science Education and Research
India
;
_audit_update_record             
;
2021-01-10 deposited with the CCDC.	2021-02-15 downloaded from the CCDC.
;
_audit_creation_date             2020-12-31
_audit_creation_method           
;
Olex2 1.3-beta
(compiled 2020.04.02 svn.r1fbe7b6f for OlexSys, GUI svn.r6076)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H42 Co3 N6 O24 S4, 2(H2 O)'
_chemical_formula_sum            'C42 H46 Co3 N6 O26 S4'
_chemical_formula_weight         1355.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H11 N11 O22 Na11 S11 Co11 '
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'
Co Co -2.3653 3.6143 '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'
S S 0.3331 0.5567 '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                   9.0487(4)
_cell_length_b                   10.2616(3)
_cell_length_c                   16.0633(4)
_cell_angle_alpha                75.272(2)
_cell_angle_beta                 89.528(3)
_cell_angle_gamma                66.293(4)
_cell_volume                     1313.35(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8416
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      76.5720
_cell_measurement_theta_min      4.8780
_shelx_estimated_absorpt_T_max   0.248
_shelx_estimated_absorpt_T_min   0.196
_exptl_absorpt_coefficient_mu    9.657
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic orangish orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             693
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11712
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        66.593
_diffrn_reflns_theta_max         66.593
_diffrn_reflns_theta_min         5.573
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9977
_diffrn_measured_fraction_theta_max 0.9639
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00  16.00   0.50    3.84    --  -38.50 103.00 -32.00  182
  2  ω     22.00  47.00   0.50    3.84    --   49.31-103.00-134.00   50
  3  ω    138.00 163.00   0.50   15.34    --  106.38 103.00 -32.00   50
  4  ω     57.00  98.00   0.50   15.34    --  106.38-103.00-134.00   82
  5  ω    -91.00 -40.00   0.50    3.84    --  -38.50 -37.00  90.00  102
  6  ω   -101.00 -74.00   0.50    3.84    --  -38.50 -77.00-120.00   54
  7  ω    -65.00 -13.00   0.50    3.84    --  -38.50 125.00 150.00  104
  8  ω    -72.00 -15.00   0.50    3.84    --  -38.50 -77.00-120.00  114
  9  ω     -9.00  41.00   0.50    3.84    --   49.31 -37.00   0.00  100
 10  ω    -13.00  61.00   0.50    3.84    --   49.31 -57.00  90.00  148
 11  ω     38.00 112.00   0.50    3.84    --   49.31  57.00-150.00  148
 12  ω     79.00 111.00   0.50   15.34    --  106.38-125.00-180.00   64
 13  ω     44.00 115.00   0.50   15.34    --  106.38 -15.00 -90.00  142
 14  ω     62.00  89.00   0.50   15.34    --  106.38 -94.00  30.00   54
 15  ω     46.00 107.00   0.50   15.34    --  106.38 -30.00  90.00  122
 16  ω     42.00 111.00   0.50   15.34    --  106.38 -45.00 -60.00  138
 17  ω     91.00 117.00   0.50   15.34    --  106.38-125.00 -60.00   52
 18  ω     84.00 130.00   0.50   15.34    --  106.38 -77.00-150.00   92
 19  ω     43.00  73.00   0.50   15.34    --  106.38 -77.00-150.00   60
 20  ω     59.00 110.00   0.50   15.34    --  106.38 -45.00  60.00  102
 21  ω     91.00 149.00   0.50   15.34    --  106.38  77.00 -60.00  116
 22  ω     54.00  81.00   0.50   15.34    --  106.38 -30.00   0.00   54
 23  ω     51.00 107.00   0.50   15.34    --  106.38 -61.00  30.00  112
 24  ω     91.00 122.00   0.50   15.34    --  106.38-125.00 -30.00   62
 25  ω     46.00  96.00   0.50   15.34    --  106.38 -61.00 -60.00  100
 26  ω    110.00 164.00   0.50   15.34    --  106.38  45.00  90.00  108
 27  ω     50.00 115.00   0.50   15.34    --  106.38 -15.00 120.00  130
 28  ω     43.00 117.00   0.50   15.34    --  106.38-125.00  90.00  148
 29  ω     44.00  99.00   0.50   15.34    --  106.38 -45.00-150.00  110
 30  ω     44.00  84.00   0.50   15.34    --  106.38-125.00 -60.00   80
 31  ω    111.00 157.00   0.50   15.34    --  106.38  30.00 120.00   92
 32  ω     77.00 102.00   0.50   15.34    --  106.38 -45.00   0.00   50
 33  ω    104.00 165.00   0.50   15.34    --  106.38  30.00-120.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1746253000
_diffrn_orient_matrix_UB_12      -0.0136411000
_diffrn_orient_matrix_UB_13      0.0130997000
_diffrn_orient_matrix_UB_21      0.0213589000
_diffrn_orient_matrix_UB_22      -0.0014202000
_diffrn_orient_matrix_UB_23      -0.0950585000
_diffrn_orient_matrix_UB_31      -0.0633941000
_diffrn_orient_matrix_UB_32      0.1699400000
_diffrn_orient_matrix_UB_33      -0.0271615000
_diffrn_oxdiff_ac3_digest_frames 
;
0117657666072fbf4f9e0f2169e55487d3000265c44
;
_diffrn_oxdiff_ac3_digest_hkl    
;
019471f5befecb1a3362412448d71d2b28e271
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4010
_reflns_number_total             4603
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3-beta (Bourhis et al., 2015)'
_refine_diff_density_max         1.655
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         4603
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0852
_refine_ls_restrained_S_all      1.097
_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)+(0.1912P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2365
_refine_ls_wR_factor_ref         0.2435
_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) groups, All O(H,H) groups
2. Restrained distances
 O2W-H2WB = O2W-H2WA
 0.8 with sigma of 0.02
 H2WA-H2WB
 1.25 with sigma of 0.04
 Co2-H4WA \\sim Co2-H4WB
 with sigma of 0.02
3.a Free rotating group:
 O4W(H4WA,H4WB), O5W(H5WA,H5WB)
3.b Rotating group:
 O1W(H1WA,H1WB), O3W(H3WA,H3WB), O2W(H2WA)
3.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C11(H11), C10(H10), C8(H8), C7(H7), C12(H12), C13(H13), C15(H15),
 C16(H16), C17(H17), C18(H18), C20(H20), C21(H21)
;
_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
Co1 Co 0.500000 1.000000 0.500000 0.0296(3) Uani 1 2 d S . P . .
Co2 Co 0.39381(9) 0.86113(8) 0.72755(5) 0.0345(3) Uani 1 1 d D . . . .
S2 S 0.87663(14) 0.25484(12) 0.53875(8) 0.0370(4) Uani 1 1 d . . . . .
S1 S 0.69558(15) 0.55357(13) 0.78289(8) 0.0378(4) Uani 1 1 d . . . . .
O6 O 0.9303(6) 0.1407(4) 0.6188(3) 0.0557(11) Uani 1 1 d . . . . .
O8 O 0.7524(5) 0.2472(4) 0.4862(3) 0.0506(10) Uani 1 1 d . . . . .
O7 O 1.0113(5) 0.2623(5) 0.4910(3) 0.0611(13) Uani 1 1 d . . . . .
O3 O 0.5298(5) 0.6453(4) 0.7966(2) 0.0435(9) Uani 1 1 d . . . . .
O5 O 0.7442(6) 0.4003(4) 0.8297(3) 0.0574(11) Uani 1 1 d . . . . .
O4 O 0.8088(5) 0.6120(5) 0.7988(3) 0.0564(11) Uani 1 1 d . . . . .
O2 O 0.5799(4) 0.8193(3) 0.4570(2) 0.0323(7) Uani 1 1 d . . . . .
O1 O 0.5350(4) 0.8266(4) 0.6211(2) 0.0358(8) Uani 1 1 d . . . . .
O1W O 0.7369(4) 0.9715(4) 0.5388(3) 0.0460(9) Uani 1 1 d . . . . .
H1WA H 0.806324 0.918290 0.510864 0.069 Uiso 1 1 d R U . . .
H1WB H 0.744525 1.054912 0.523541 0.069 Uiso 1 1 d R U . . .
O3W O 0.2630(5) 1.0799(4) 0.6609(2) 0.0453(9) Uani 1 1 d . . . . .
H3WA H 0.171973 1.090953 0.638917 0.068 Uiso 1 1 d R U . . .
H3WB H 0.310893 1.103161 0.617323 0.068 Uiso 1 1 d R U . . .
O2W O 0.5555(6) 0.9308(5) 0.7802(3) 0.0536(10) Uani 1 1 d D . . . .
H2WA H 0.581447 0.885973 0.833912 0.080 Uiso 1 1 d DR U . . .
O4W O 0.2268(6) 0.7956(6) 0.6796(3) 0.0608(12) Uani 1 1 d G . . . .
H4WA H 0.221989 0.779786 0.630510 0.091 Uiso 1 1 d DG U . . .
H4WB H 0.138019 0.799233 0.699111 0.091 Uiso 1 1 d DG U . . .
N1 N 0.7178(5) 0.5689(4) 0.4085(3) 0.0364(9) Uani 1 1 d . . . . .
N2 N 0.6516(11) 0.7713(10) -0.0439(4) 0.085(2) Uani 1 1 d . . . . .
N3 N 0.2404(6) 0.9049(5) 0.8312(3) 0.0443(11) Uani 1 1 d . . . . .
C3 C 0.7166(5) 0.5594(5) 0.4994(3) 0.0306(10) Uani 1 1 d . . . . .
C4 C 0.7833(5) 0.4256(5) 0.5649(3) 0.0317(10) Uani 1 1 d . . . . .
C5 C 0.7722(6) 0.4285(5) 0.6492(3) 0.0350(10) Uani 1 1 d . . . . .
H5 H 0.818266 0.340441 0.693042 0.042 Uiso 1 1 calc R U . . .
C6 C 0.6940(6) 0.5598(5) 0.6703(3) 0.0324(10) Uani 1 1 d . . . . .
C1 C 0.6182(5) 0.6970(5) 0.6079(3) 0.0287(9) Uani 1 1 d . . . . .
C2 C 0.6378(5) 0.6950(5) 0.5188(3) 0.0309(10) Uani 1 1 d . . . . .
C11 C 0.8544(7) 0.5501(6) 0.3679(4) 0.0439(12) Uani 1 1 d . . . . .
H11 H 0.953384 0.520874 0.399588 0.053 Uiso 1 1 calc R U . . .
C10 C 0.8446(7) 0.5746(7) 0.2803(4) 0.0471(13) Uani 1 1 d . . . . .
H10 H 0.938824 0.558102 0.252874 0.057 Uiso 1 1 calc R U . . .
C9 C 0.6989(8) 0.6232(7) 0.2311(4) 0.0502(13) Uani 1 1 d . . . . .
C8 C 0.5626(8) 0.6351(9) 0.2747(4) 0.0599(17) Uani 1 1 d . . . . .
H8 H 0.463679 0.660259 0.244191 0.072 Uiso 1 1 calc R U . . .
C7 C 0.5748(8) 0.6094(8) 0.3629(4) 0.0541(15) Uani 1 1 d . . . . .
H7 H 0.482803 0.620242 0.391671 0.065 Uiso 1 1 calc R U . . .
C12 C 0.5313(15) 0.8347(16) 0.0028(6) 0.116(4) Uani 1 1 d . . . . .
H12 H 0.436862 0.914158 -0.026112 0.139 Uiso 1 1 calc R U . . .
C13 C 0.5440(13) 0.7859(14) 0.0910(6) 0.107(4) Uani 1 1 d . . . . .
H13 H 0.459561 0.832258 0.121255 0.128 Uiso 1 1 calc R U . . .
C14 C 0.6838(9) 0.6667(8) 0.1354(4) 0.0564(15) Uani 1 1 d . . . . .
C15 C 0.8018(13) 0.6087(13) 0.0874(6) 0.102(4) Uani 1 1 d . . . . .
H15 H 0.898596 0.530036 0.114265 0.123 Uiso 1 1 calc R U . . .
C16 C 0.7809(14) 0.6644(15) -0.0009(7) 0.106(4) Uani 1 1 d . . . . .
H16 H 0.866244 0.621882 -0.031756 0.128 Uiso 1 1 calc R U . . .
C17 C 0.2320(13) 0.8061(8) 0.8971(6) 0.090(3) Uani 1 1 d . . . . .
H17 H 0.288059 0.707313 0.897873 0.108 Uiso 1 1 calc R U . . .
C18 C 0.1463(12) 0.8358(8) 0.9666(6) 0.090(3) Uani 1 1 d . . . . .
H18 H 0.153691 0.758952 1.014353 0.108 Uiso 1 1 calc R U . . .
C19 C 0.0504(8) 0.9792(7) 0.9644(4) 0.0509(14) Uani 1 1 d . . . . .
C20 C 0.0641(12) 1.0840(8) 0.8977(5) 0.092(3) Uani 1 1 d . . . . .
H20 H 0.007454 1.183515 0.894961 0.111 Uiso 1 1 calc R U . . .
C21 C 0.1603(12) 1.0445(8) 0.8344(5) 0.085(3) Uani 1 1 d . . . . .
H21 H 0.170652 1.119201 0.791088 0.101 Uiso 1 1 calc R U . . .
O5W O 0.9036(14) 0.8436(12) 0.7179(6) 0.126(3) Uani 1 1 d G . . . .
H5WA H 0.873283 0.784071 0.752903 0.189 Uiso 1 1 d G U . . .
H5WB H 0.882653 0.836247 0.668273 0.189 Uiso 1 1 d G U . . .
H2WB H 0.626(11) 0.958(14) 0.771(4) 0.14(5) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 2.000(3) . ?
Co1 O2 2.000(3) 2_676 ?
Co1 O1 2.202(3) . ?
Co1 O1 2.202(3) 2_676 ?
Co1 O1W 2.120(4) 2_676 ?
Co1 O1W 2.120(4) . ?
Co2 O3 2.057(4) . ?
Co2 O1 2.142(3) . ?
Co2 O3W 2.062(4) . ?
Co2 O2W 2.130(5) . ?
Co2 O4W 2.104(5) . ?
Co2 N3 2.177(4) . ?
S2 O6 1.431(4) . ?
S2 O8 1.450(4) . ?
S2 O7 1.452(4) . ?
S2 C4 1.772(5) . ?
S1 O3 1.466(4) . ?
S1 O5 1.443(4) . ?
S1 O4 1.432(4) . ?
S1 C6 1.793(5) . ?
O2 C2 1.310(6) . ?
O1 C1 1.310(6) . ?
O1W H1WA 0.8591 . ?
O1W H1WB 0.8593 . ?
O3W H3WA 0.8516 . ?
O3W H3WB 0.8527 . ?
O2W H2WA 0.8525 . ?
O2W H2WB 0.80(2) . ?
O4W H4WA 0.8500 . ?
O4W H4WB 0.8502 . ?
N1 C3 1.439(6) . ?
N1 C11 1.360(7) . ?
N1 C7 1.346(7) . ?
N2 C12 1.356(14) . ?
N2 C16 1.283(13) . ?
N3 C17 1.293(9) . ?
N3 C21 1.335(9) . ?
C3 C4 1.402(7) . ?
C3 C2 1.400(7) . ?
C4 C5 1.364(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.376(7) . ?
C6 C1 1.405(6) . ?
C1 C2 1.445(7) . ?
C11 H11 0.9300 . ?
C11 C10 1.363(8) . ?
C10 H10 0.9300 . ?
C10 C9 1.378(9) . ?
C9 C8 1.391(9) . ?
C9 C14 1.479(9) . ?
C8 H8 0.9300 . ?
C8 C7 1.370(9) . ?
C7 H7 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.366(13) . ?
C13 H13 0.9300 . ?
C13 C14 1.390(13) . ?
C14 C15 1.340(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.372(14) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.381(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.367(10) . ?
C19 C19 1.497(11) 2_577 ?
C19 C20 1.356(10) . ?
C20 H20 0.9300 . ?
C20 C21 1.366(9) . ?
C21 H21 0.9300 . ?
O5W H5WA 0.8499 . ?
O5W H5WB 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O2 180.00(9) . 2_676 ?
O2 Co1 O1 79.06(12) . . ?
O2 Co1 O1 100.94(12) 2_676 . ?
O2 Co1 O1 100.94(12) . 2_676 ?
O2 Co1 O1 79.06(12) 2_676 2_676 ?
O2 Co1 O1W 86.34(14) . 2_676 ?
O2 Co1 O1W 93.66(14) . . ?
O2 Co1 O1W 86.34(14) 2_676 . ?
O2 Co1 O1W 93.66(14) 2_676 2_676 ?
O1 Co1 O1 180.0 2_676 . ?
O1W Co1 O1 84.47(15) . . ?
O1W Co1 O1 95.53(15) . 2_676 ?
O1W Co1 O1 84.47(15) 2_676 2_676 ?
O1W Co1 O1 95.53(15) 2_676 . ?
O1W Co1 O1W 180.0 2_676 . ?
O3 Co2 O1 89.94(14) . . ?
O3 Co2 O3W 177.79(17) . . ?
O3 Co2 O2W 90.62(17) . . ?
O3 Co2 O4W 89.9(2) . . ?
O3 Co2 N3 92.62(16) . . ?
O1 Co2 N3 177.16(15) . . ?
O3W Co2 O1 90.38(14) . . ?
O3W Co2 O2W 87.19(17) . . ?
O3W Co2 O4W 92.3(2) . . ?
O3W Co2 N3 87.12(16) . . ?
O2W Co2 O1 90.87(17) . . ?
O2W Co2 N3 90.4(2) . . ?
O4W Co2 O1 91.66(16) . . ?
O4W Co2 O2W 177.42(18) . . ?
O4W Co2 N3 87.09(19) . . ?
O6 S2 O8 113.1(3) . . ?
O6 S2 O7 112.0(3) . . ?
O6 S2 C4 107.0(2) . . ?
O8 S2 O7 112.4(3) . . ?
O8 S2 C4 105.6(2) . . ?
O7 S2 C4 106.0(2) . . ?
O3 S1 C6 107.0(2) . . ?
O5 S1 O3 111.5(3) . . ?
O5 S1 C6 106.1(2) . . ?
O4 S1 O3 112.3(3) . . ?
O4 S1 O5 113.5(3) . . ?
O4 S1 C6 105.9(2) . . ?
S1 O3 Co2 125.6(2) . . ?
C2 O2 Co1 113.8(3) . . ?
Co2 O1 Co1 123.97(15) . . ?
C1 O1 Co1 108.8(3) . . ?
C1 O1 Co2 124.6(3) . . ?
Co1 O1W H1WA 110.0 . . ?
Co1 O1W H1WB 110.0 . . ?
H1WA O1W H1WB 104.0 . . ?
Co2 O3W H3WA 109.6 . . ?
Co2 O3W H3WB 109.5 . . ?
H3WA O3W H3WB 104.4 . . ?
Co2 O2W H2WA 109.6 . . ?
Co2 O2W H2WB 146(6) . . ?
H2WA O2W H2WB 99.7 . . ?
Co2 O4W H4WA 126.8 . . ?
Co2 O4W H4WB 127.3 . . ?
H4WA O4W H4WB 104.5 . . ?
C11 N1 C3 121.9(4) . . ?
C7 N1 C3 117.4(4) . . ?
C7 N1 C11 120.5(5) . . ?
C16 N2 C12 116.5(8) . . ?
C17 N3 Co2 125.7(4) . . ?
C17 N3 C21 114.9(5) . . ?
C21 N3 Co2 118.9(4) . . ?
C4 C3 N1 123.6(4) . . ?
C2 C3 N1 115.0(4) . . ?
C2 C3 C4 121.4(4) . . ?
C3 C4 S2 120.6(4) . . ?
C5 C4 S2 120.4(4) . . ?
C5 C4 C3 119.0(4) . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(4) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 S1 117.7(4) . . ?
C5 C6 C1 122.9(4) . . ?
C1 C6 S1 119.3(4) . . ?
O1 C1 C6 127.6(4) . . ?
O1 C1 C2 116.4(4) . . ?
C6 C1 C2 116.0(4) . . ?
O2 C2 C3 120.7(4) . . ?
O2 C2 C1 119.8(4) . . ?
C3 C2 C1 119.5(4) . . ?
N1 C11 H11 120.4 . . ?
N1 C11 C10 119.2(5) . . ?
C10 C11 H11 120.4 . . ?
C11 C10 H10 119.1 . . ?
C11 C10 C9 121.8(5) . . ?
C9 C10 H10 119.1 . . ?
C10 C9 C8 117.5(6) . . ?
C10 C9 C14 122.2(6) . . ?
C8 C9 C14 120.2(6) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 C9 119.7(6) . . ?
C7 C8 H8 120.2 . . ?
N1 C7 C8 121.1(6) . . ?
N1 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
N2 C12 H12 118.9 . . ?
N2 C12 C13 122.3(10) . . ?
C13 C12 H12 118.9 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.7(10) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C9 118.4(7) . . ?
C15 C14 C9 124.7(7) . . ?
C15 C14 C13 116.5(8) . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.5(9) . . ?
C16 C15 H15 119.8 . . ?
N2 C16 C15 124.5(10) . . ?
N2 C16 H16 117.8 . . ?
C15 C16 H16 117.8 . . ?
N3 C17 H17 117.5 . . ?
N3 C17 C18 125.1(6) . . ?
C18 C17 H17 117.5 . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.3(6) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 C19 122.7(7) . 2_577 ?
C20 C19 C18 115.9(6) . . ?
C20 C19 C19 121.1(7) . 2_577 ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(7) . . ?
C21 C20 H20 119.7 . . ?
N3 C21 C20 123.7(7) . . ?
N3 C21 H21 118.1 . . ?
C20 C21 H21 118.1 . . ?
H5WA O5W H5WB 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
Co1 O2 C2 C3 -172.0(3) . . . . ?
Co1 O2 C2 C1 8.9(5) . . . . ?
Co1 O1 C1 C6 166.6(4) . . . . ?
Co1 O1 C1 C2 -11.8(5) . . . . ?
Co2 O1 C1 C6 -31.2(6) . . . . ?
Co2 O1 C1 C2 150.4(3) . . . . ?
Co2 N3 C17 C18 173.4(9) . . . . ?
Co2 N3 C21 C20 -178.4(9) . . . . ?
S2 C4 C5 C6 -177.2(4) . . . . ?
S1 C6 C1 O1 -5.2(7) . . . . ?
S1 C6 C1 C2 173.2(3) . . . . ?
O6 S2 C4 C3 -179.5(4) . . . . ?
O6 S2 C4 C5 -0.9(5) . . . . ?
O8 S2 C4 C3 -58.7(4) . . . . ?
O8 S2 C4 C5 119.9(4) . . . . ?
O7 S2 C4 C3 60.8(5) . . . . ?
O7 S2 C4 C5 -120.6(4) . . . . ?
O3 S1 C6 C5 -134.7(4) . . . . ?
O3 S1 C6 C1 47.1(4) . . . . ?
O5 S1 O3 Co2 -168.5(3) . . . . ?
O5 S1 C6 C5 -15.5(5) . . . . ?
O5 S1 C6 C1 166.3(4) . . . . ?
O4 S1 O3 Co2 62.8(4) . . . . ?
O4 S1 C6 C5 105.3(4) . . . . ?
O4 S1 C6 C1 -72.8(4) . . . . ?
O1 C1 C2 O2 3.0(6) . . . . ?
O1 C1 C2 C3 -176.0(4) . . . . ?
N1 C3 C4 S2 0.2(6) . . . . ?
N1 C3 C4 C5 -178.4(4) . . . . ?
N1 C3 C2 O2 -4.0(6) . . . . ?
N1 C3 C2 C1 175.1(4) . . . . ?
N1 C11 C10 C9 2.4(9) . . . . ?
N2 C12 C13 C14 0(2) . . . . ?
N3 C17 C18 C19 5.9(19) . . . . ?
C3 N1 C11 C10 -173.6(5) . . . . ?
C3 N1 C7 C8 173.6(6) . . . . ?
C3 C4 C5 C6 1.4(7) . . . . ?
C4 C3 C2 O2 178.2(4) . . . . ?
C4 C3 C2 C1 -2.8(7) . . . . ?
C4 C5 C6 S1 -176.6(4) . . . . ?
C4 C5 C6 C1 1.5(8) . . . . ?
C5 C6 C1 O1 176.7(5) . . . . ?
C5 C6 C1 C2 -4.8(7) . . . . ?
C6 S1 O3 Co2 -52.9(3) . . . . ?
C6 C1 C2 O2 -175.6(4) . . . . ?
C6 C1 C2 C3 5.3(6) . . . . ?
C2 C3 C4 S2 177.9(4) . . . . ?
C2 C3 C4 C5 -0.7(7) . . . . ?
C11 N1 C3 C4 -75.5(6) . . . . ?
C11 N1 C3 C2 106.7(5) . . . . ?
C11 N1 C7 C8 -1.1(10) . . . . ?
C11 C10 C9 C8 -5.2(10) . . . . ?
C11 C10 C9 C14 172.7(6) . . . . ?
C10 C9 C8 C7 4.8(11) . . . . ?
C10 C9 C14 C13 -142.6(9) . . . . ?
C10 C9 C14 C15 30.7(12) . . . . ?
C9 C8 C7 N1 -1.8(11) . . . . ?
C9 C14 C15 C16 -174.7(10) . . . . ?
C8 C9 C14 C13 35.3(11) . . . . ?
C8 C9 C14 C15 -151.5(10) . . . . ?
C7 N1 C3 C4 109.9(6) . . . . ?
C7 N1 C3 C2 -67.9(6) . . . . ?
C7 N1 C11 C10 0.8(8) . . . . ?
C12 N2 C16 C15 2(2) . . . . ?
C12 C13 C14 C9 175.7(11) . . . . ?
C12 C13 C14 C15 1.9(18) . . . . ?
C13 C14 C15 C16 -1.3(18) . . . . ?
C14 C9 C8 C7 -173.1(6) . . . . ?
C14 C15 C16 N2 -1(2) . . . . ?
C16 N2 C12 C13 -2(2) . . . . ?
C17 N3 C21 C20 -5.7(15) . . . . ?
C17 C18 C19 C19 178.1(10) . . . 2_577 ?
C17 C18 C19 C20 -8.4(15) . . . . ?
C18 C19 C20 C21 4.4(16) . . . . ?
C19 C19 C20 C21 178.0(10) 2_577 . . . ?
C19 C20 C21 N3 2.9(18) . . . . ?
C21 N3 C17 C18 1.3(16) . . . . ?


_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 5.208
_oxdiff_exptl_absorpt_empirical_full_min 0.233


############
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1969469'
loop_
_audit_author_name
_audit_author_address
'Ranjay Tiwari'
;National Institute of Science Education and Research
India
;
_audit_update_record             
;
2021-01-10 deposited with the CCDC.	2021-02-15 downloaded from the CCDC.
;
_audit_creation_date             2020-12-31
_audit_creation_method           
;
Olex2 1.3-beta
(compiled 2020.04.02 svn.r1fbe7b6f for OlexSys, GUI svn.r6076)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H14 Ba N2 O10 S2'
_chemical_formula_sum            'C16 H14 Ba N2 O10 S2'
_chemical_formula_weight         595.75
_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'
Ba Ba -0.3244 2.2819 '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                   15.8633(18)
_cell_length_b                   17.2055(19)
_cell_length_c                   8.9423(11)
_cell_angle_alpha                90
_cell_angle_beta                 100.403(8)
_cell_angle_gamma                90
_cell_volume                     2400.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3941
_cell_measurement_temperature    296.15(2)
_cell_measurement_theta_max      24.26
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.717
_shelx_estimated_absorpt_T_min   0.651
_exptl_absorpt_coefficient_mu    1.878
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0790 before and 0.0504 after correction. The Ratio of minimum to maximum transmission is 0.8641. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            21507
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         1.762
_diffrn_ambient_temperature      296.15(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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_source_current           30.0
_diffrn_source_power             1.5
_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                3246
_reflns_number_total             4372
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.199
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4372
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      0.985
_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)+(0.0421P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0903
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H1WA of O1W
 At 1.5 times of:
  All C(H,H) groups, H2 of O2
2. Restrained distances
 O2W-H2WA = O2W-H2WB
 0.8 with sigma of 0.02
 O1W-H1WB
 0.8 with sigma of 0.02
 Ba1-H1WB
 3.1 with sigma of 0.02
 H2WA-H2WB
 1.25 with sigma of 0.04
 H1WB-H1WA
 1.33 with sigma of 0.04
3.a Everything fixed:
 H2WA, H2WB
3.b Aromatic/amide H refined with riding coordinates:
 O1W(H1WA), C5(H5), C7(H7), C11(H11), C8(H8), C10(H10), C13(H13), C12(H12),
 C16(H16), C15(H15)
3.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_special_details      
;
The structure was solved using Patterson Methods, followed by a Tangent Expansion (ShelXS). RE = 0.3, Nqual =  -1, Ralpha = 0.034
;
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
Ba1 Ba 0.31162(2) 0.75549(2) -0.08694(3) 0.03123(11) Uani 1 1 d D . . . .
S2 S 0.53583(7) 0.37897(6) 0.27972(13) 0.0310(3) Uani 1 1 d . . . . .
S1 S 0.25621(7) 0.56852(7) 0.13012(13) 0.0310(3) Uani 1 1 d . . . . .
O1 O 0.38905(18) 0.69485(15) 0.1818(3) 0.0275(7) Uani 1 1 d . . . . .
O3 O 0.23893(19) 0.6118(2) -0.0122(3) 0.0441(8) Uani 1 1 d . . . . .
O5 O 0.2204(2) 0.49091(18) 0.1154(4) 0.0413(8) Uani 1 1 d . . . . .
O4 O 0.2307(2) 0.61172(19) 0.2544(4) 0.0445(8) Uani 1 1 d . . . . .
N1 N 0.6349(2) 0.5394(2) 0.3217(4) 0.0317(9) Uani 1 1 d . . . . .
O2 O 0.5608(2) 0.67583(18) 0.2600(4) 0.0460(9) Uani 1 1 d . . . . .
H2 H 0.532204 0.715686 0.244985 0.069 Uiso 1 1 calc R U . . .
O1W O 0.2395(3) 0.8294(3) 0.1436(4) 0.0588(11) Uani 1 1 d D . . . .
H1WA H 0.201595 0.871045 0.134221 0.071 Uiso 1 1 calc DR U . . .
O6 O 0.5863(2) 0.36489(19) 0.1649(4) 0.0560(10) Uani 1 1 d . . . . .
O7 O 0.5889(3) 0.3803(2) 0.4293(4) 0.0592(10) Uani 1 1 d . . . . .
O8 O 0.4630(2) 0.32914(19) 0.2736(6) 0.0746(13) Uani 1 1 d . . . . .
C6 C 0.3685(3) 0.5569(2) 0.1781(4) 0.0222(9) Uani 1 1 d . . . . .
C1 C 0.4185(3) 0.6245(2) 0.1968(4) 0.0250(10) Uani 1 1 d . . . . .
C3 C 0.5425(3) 0.5405(3) 0.2656(5) 0.0272(10) Uani 1 1 d . . . . .
C4 C 0.4925(3) 0.4729(2) 0.2462(5) 0.0281(10) Uani 1 1 d . . . . .
C5 C 0.4045(3) 0.4829(2) 0.1995(5) 0.0287(10) Uani 1 1 d . . . . .
H5 H 0.369153 0.439449 0.182263 0.034 Uiso 1 1 calc R U . . .
C2 C 0.5082(3) 0.6132(2) 0.2378(5) 0.0299(10) Uani 1 1 d . . . . .
C9 C 0.8074(3) 0.5588(3) 0.4299(6) 0.0473(13) Uani 1 1 d . . . . .
C7 C 0.6912(3) 0.5268(3) 0.2306(6) 0.0524(15) Uani 1 1 d . . . . .
H7 H 0.671771 0.511759 0.130365 0.063 Uiso 1 1 calc R U . . .
C11 C 0.6627(3) 0.5581(4) 0.4676(6) 0.0627(17) Uani 1 1 d . . . . .
H11 H 0.623390 0.564559 0.532220 0.075 Uiso 1 1 calc R U . . .
C8 C 0.7763(4) 0.5355(4) 0.2819(7) 0.0650(17) Uani 1 1 d . . . . .
H8 H 0.814545 0.525817 0.216617 0.078 Uiso 1 1 calc R U . . .
C10 C 0.7479(4) 0.5678(4) 0.5223(6) 0.0690(19) Uani 1 1 d . . . . .
H10 H 0.766038 0.580770 0.624004 0.083 Uiso 1 1 calc R U . . .
O2W O 0.1280(4) 0.7461(3) -0.1400(8) 0.133(2) Uani 1 1 d D . . . .
N2 N 1.0713(4) 0.6129(4) 0.5966(8) 0.0905(19) Uani 1 1 d . . . . .
C14 C 0.8998(3) 0.5757(4) 0.4890(7) 0.0585(16) Uani 1 1 d . . . . .
C13 C 0.9556(4) 0.5876(4) 0.3936(7) 0.0742(19) Uani 1 1 d . . . . .
H13 H 0.936852 0.584173 0.289099 0.089 Uiso 1 1 calc R U . . .
C12 C 1.0411(4) 0.6049(5) 0.4513(9) 0.086(2) Uani 1 1 d . . . . .
H12 H 1.078490 0.611183 0.383187 0.103 Uiso 1 1 calc R U . . .
C16 C 1.0172(4) 0.5987(5) 0.6895(9) 0.093(2) Uani 1 1 d . . . . .
H16 H 1.037771 0.601512 0.793524 0.112 Uiso 1 1 calc R U . . .
C15 C 0.9333(4) 0.5801(5) 0.6421(8) 0.086(2) Uani 1 1 d . . . . .
H15 H 0.898373 0.570408 0.713142 0.103 Uiso 1 1 calc R U . . .
H2WA H 0.112820 0.716620 -0.068760 0.128 Uiso 1 1 d D U . . .
H2WB H 0.110870 0.720400 -0.224400 0.128 Uiso 1 1 d D U . . .
H1WB H 0.202(3) 0.7959(18) 0.155(6) 0.15(4) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 Ba1 4.4752(5) 4_576 ?
Ba1 Ba1 4.4751(5) 4_575 ?
Ba1 O1 2.703(3) . ?
Ba1 O1 2.727(3) 4_575 ?
Ba1 O3 2.857(3) . ?
Ba1 O4 2.868(3) 4_575 ?
Ba1 O1W 2.873(4) 4_575 ?
Ba1 O1W 2.833(3) . ?
Ba1 O6 2.794(3) 3_665 ?
Ba1 O7 2.879(3) 2_655 ?
Ba1 O2W 2.871(6) . ?
S2 O6 1.432(3) . ?
S2 O7 1.446(4) . ?
S2 O8 1.432(4) . ?
S2 C4 1.761(4) . ?
S1 O3 1.458(3) . ?
S1 O5 1.448(3) . ?
S1 O4 1.453(3) . ?
S1 C6 1.766(4) . ?
O1 C1 1.296(5) . ?
N1 C3 1.462(5) . ?
N1 C7 1.330(5) . ?
N1 C11 1.338(6) . ?
O2 H2 0.8200 . ?
O2 C2 1.356(5) . ?
O1W H1WA 0.9300 . ?
O1W H1WB 0.844(19) . ?
C6 C1 1.401(6) . ?
C6 C5 1.395(5) . ?
C1 C2 1.417(6) . ?
C3 C4 1.400(6) . ?
C3 C2 1.368(6) . ?
C4 C5 1.394(6) . ?
C5 H5 0.9300 . ?
C9 C8 1.385(7) . ?
C9 C10 1.371(7) . ?
C9 C14 1.494(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.354(7) . ?
C11 H11 0.9300 . ?
C11 C10 1.363(7) . ?
C8 H8 0.9300 . ?
C10 H10 0.9300 . ?
O2W H2WA 0.8806 . ?
O2W H2WB 0.8744 . ?
N2 C12 1.308(8) . ?
N2 C16 1.319(8) . ?
C14 C13 1.350(7) . ?
C14 C15 1.378(8) . ?
C13 H13 0.9300 . ?
C13 C12 1.394(8) . ?
C12 H12 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.361(8) . ?
C15 H15 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
Ba1 Ba1 Ba1 175.160(13) 4_575 4_576 ?
O1 Ba1 Ba1 34.32(6) 4_575 4_575 ?
O1 Ba1 Ba1 34.66(5) . 4_576 ?
O1 Ba1 Ba1 142.18(5) . 4_575 ?
O1 Ba1 Ba1 148.47(6) 4_575 4_576 ?
O1 Ba1 O1 126.92(11) . 4_575 ?
O1 Ba1 O3 66.17(8) . . ?
O1 Ba1 O3 134.80(8) 4_575 . ?
O1 Ba1 O4 146.98(9) . 4_575 ?
O1 Ba1 O4 66.27(8) 4_575 4_575 ?
O1 Ba1 O1W 71.85(9) 4_575 4_575 ?
O1 Ba1 O1W 135.06(11) 4_575 . ?
O1 Ba1 O1W 72.83(9) . . ?
O1 Ba1 O1W 126.72(11) . 4_575 ?
O1 Ba1 O6 75.21(9) . 3_665 ?
O1 Ba1 O6 71.47(9) 4_575 3_665 ?
O1 Ba1 O7 74.44(9) . 2_655 ?
O1 Ba1 O7 81.69(9) 4_575 2_655 ?
O1 Ba1 O2W 114.20(16) . . ?
O1 Ba1 O2W 118.37(16) 4_575 . ?
O3 Ba1 Ba1 69.94(6) . 4_576 ?
O3 Ba1 Ba1 105.66(6) . 4_575 ?
O3 Ba1 O4 129.90(9) . 4_575 ?
O3 Ba1 O1W 68.91(9) . 4_575 ?
O3 Ba1 O7 137.69(9) . 2_655 ?
O3 Ba1 O2W 63.22(14) . . ?
O4 Ba1 Ba1 116.58(6) 4_575 4_576 ?
O4 Ba1 Ba1 67.66(6) 4_575 4_575 ?
O4 Ba1 O1W 85.11(11) 4_575 4_575 ?
O4 Ba1 O7 78.74(11) 4_575 2_655 ?
O4 Ba1 O2W 67.23(14) 4_575 . ?
O1W Ba1 Ba1 38.66(8) . 4_576 ?
O1W Ba1 Ba1 38.02(7) 4_575 4_575 ?
O1W Ba1 Ba1 138.15(7) 4_575 4_576 ?
O1W Ba1 Ba1 144.96(7) . 4_575 ?
O1W Ba1 O3 89.13(12) . . ?
O1W Ba1 O4 78.42(10) . 4_575 ?
O1W Ba1 O1W 133.35(17) . 4_575 ?
O1W Ba1 O7 152.88(9) 4_575 2_655 ?
O1W Ba1 O7 64.32(12) . 2_655 ?
O1W Ba1 O2W 67.31(16) . . ?
O6 Ba1 Ba1 67.35(7) 3_665 4_575 ?
O6 Ba1 Ba1 108.81(7) 3_665 4_576 ?
O6 Ba1 O3 72.17(10) 3_665 . ?
O6 Ba1 O4 134.02(9) 3_665 4_575 ?
O6 Ba1 O1W 147.41(10) 3_665 . ?
O6 Ba1 O1W 64.85(13) 3_665 4_575 ?
O6 Ba1 O7 112.58(12) 3_665 2_655 ?
O6 Ba1 O2W 122.26(14) 3_665 . ?
O7 Ba1 Ba1 114.95(7) 2_655 4_575 ?
O7 Ba1 Ba1 68.97(7) 2_655 4_576 ?
O2W Ba1 Ba1 88.83(14) . 4_576 ?
O2W Ba1 Ba1 90.90(14) . 4_575 ?
O2W Ba1 O1W 66.06(15) . 4_575 ?
O2W Ba1 O7 124.98(14) . 2_655 ?
O6 S2 O7 111.0(2) . . ?
O6 S2 O8 115.0(2) . . ?
O6 S2 C4 106.53(19) . . ?
O7 S2 C4 106.7(2) . . ?
O8 S2 O7 112.1(3) . . ?
O8 S2 C4 104.8(2) . . ?
O3 S1 C6 106.99(18) . . ?
O5 S1 O3 112.5(2) . . ?
O5 S1 O4 112.49(19) . . ?
O5 S1 C6 106.25(19) . . ?
O4 S1 O3 111.8(2) . . ?
O4 S1 C6 106.24(19) . . ?
Ba1 O1 Ba1 111.02(9) . 4_576 ?
C1 O1 Ba1 114.7(2) . 4_576 ?
C1 O1 Ba1 123.4(2) . . ?
S1 O3 Ba1 128.78(18) . . ?
S1 O4 Ba1 128.63(17) . 4_576 ?
C7 N1 C3 122.2(4) . . ?
C7 N1 C11 119.8(4) . . ?
C11 N1 C3 117.7(4) . . ?
C2 O2 H2 109.5 . . ?
Ba1 O1W Ba1 103.32(11) . 4_576 ?
Ba1 O1W H1WA 128.3 . . ?
Ba1 O1W H1WA 128.3 4_576 . ?
Ba1 O1W H1WB 99.4(16) . . ?
Ba1 O1W H1WB 75(4) 4_576 . ?
H1WA O1W H1WB 94.6 . . ?
S2 O6 Ba1 136.75(19) . 3_665 ?
S2 O7 Ba1 128.10(19) . 2_645 ?
C1 C6 S1 117.4(3) . . ?
C5 C6 S1 120.4(3) . . ?
C5 C6 C1 122.1(4) . . ?
O1 C1 C6 125.2(4) . . ?
O1 C1 C2 118.8(4) . . ?
C6 C1 C2 116.0(4) . . ?
C4 C3 N1 122.8(4) . . ?
C2 C3 N1 114.6(4) . . ?
C2 C3 C4 122.6(4) . . ?
C3 C4 S2 123.1(3) . . ?
C5 C4 S2 120.2(3) . . ?
C5 C4 C3 116.7(4) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 121.1(4) . . ?
C4 C5 H5 119.5 . . ?
O2 C2 C1 119.4(4) . . ?
O2 C2 C3 119.1(4) . . ?
C3 C2 C1 121.3(4) . . ?
C8 C9 C14 123.5(5) . . ?
C10 C9 C8 116.3(5) . . ?
C10 C9 C14 120.2(5) . . ?
N1 C7 H7 119.6 . . ?
N1 C7 C8 120.8(5) . . ?
C8 C7 H7 119.6 . . ?
N1 C11 H11 119.7 . . ?
N1 C11 C10 120.6(5) . . ?
C10 C11 H11 119.7 . . ?
C9 C8 H8 119.4 . . ?
C7 C8 C9 121.2(5) . . ?
C7 C8 H8 119.4 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.1(5) . . ?
C11 C10 H10 119.5 . . ?
Ba1 O2W H2WA 108.3 . . ?
Ba1 O2W H2WB 108.6 . . ?
H2WA O2W H2WB 104.5 . . ?
C12 N2 C16 116.3(6) . . ?
C13 C14 C9 121.3(5) . . ?
C13 C14 C15 116.1(6) . . ?
C15 C14 C9 122.6(5) . . ?
C14 C13 H13 119.9 . . ?
C14 C13 C12 120.2(6) . . ?
C12 C13 H13 119.9 . . ?
N2 C12 C13 123.2(6) . . ?
N2 C12 H12 118.4 . . ?
C13 C12 H12 118.4 . . ?
N2 C16 H16 118.0 . . ?
N2 C16 C15 123.9(7) . . ?
C15 C16 H16 118.0 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(6) . . ?
C16 C15 H15 119.9 . . ?

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
Ba1 O1 C1 C6 -67.6(4) . . . . ?
Ba1 O1 C1 C6 73.3(4) 4_576 . . . ?
Ba1 O1 C1 C2 113.5(4) . . . . ?
Ba1 O1 C1 C2 -105.6(3) 4_576 . . . ?
S2 C4 C5 C6 177.4(3) . . . . ?
S1 C6 C1 O1 0.0(5) . . . . ?
S1 C6 C1 C2 179.0(3) . . . . ?
S1 C6 C5 C4 -176.1(3) . . . . ?
O1 C1 C2 O2 -0.1(6) . . . . ?
O1 C1 C2 C3 175.4(4) . . . . ?
O3 S1 O4 Ba1 -73.1(3) . . . 4_576 ?
O3 S1 C6 C1 58.7(3) . . . . ?
O3 S1 C6 C5 -122.8(3) . . . . ?
O5 S1 O3 Ba1 -168.19(19) . . . . ?
O5 S1 O4 Ba1 159.1(2) . . . 4_576 ?
O5 S1 C6 C1 179.1(3) . . . . ?
O5 S1 C6 C5 -2.3(4) . . . . ?
O4 S1 O3 Ba1 64.1(3) . . . . ?
O4 S1 C6 C1 -60.9(3) . . . . ?
O4 S1 C6 C5 117.6(3) . . . . ?
N1 C3 C4 S2 -2.7(6) . . . . ?
N1 C3 C4 C5 176.7(3) . . . . ?
N1 C3 C2 O2 1.6(6) . . . . ?
N1 C3 C2 C1 -173.9(4) . . . . ?
N1 C7 C8 C9 -0.8(10) . . . . ?
N1 C11 C10 C9 0.1(10) . . . . ?
O6 S2 O7 Ba1 -63.8(3) . . . 2_645 ?
O6 S2 C4 C3 -67.8(4) . . . . ?
O6 S2 C4 C5 112.9(4) . . . . ?
O7 S2 O6 Ba1 63.5(4) . . . 3_665 ?
O7 S2 C4 C3 50.9(4) . . . . ?
O7 S2 C4 C5 -128.5(4) . . . . ?
O8 S2 O6 Ba1 -65.1(4) . . . 3_665 ?
O8 S2 O7 Ba1 66.3(3) . . . 2_645 ?
O8 S2 C4 C3 169.9(4) . . . . ?
O8 S2 C4 C5 -9.5(4) . . . . ?
C6 S1 O3 Ba1 -51.9(3) . . . . ?
C6 S1 O4 Ba1 43.2(3) . . . 4_576 ?
C6 C1 C2 O2 -179.1(4) . . . . ?
C6 C1 C2 C3 -3.6(6) . . . . ?
C1 C6 C5 C4 2.3(6) . . . . ?
C3 N1 C7 C8 171.7(5) . . . . ?
C3 N1 C11 C10 -171.6(5) . . . . ?
C3 C4 C5 C6 -1.9(6) . . . . ?
C4 S2 O6 Ba1 179.2(3) . . . 3_665 ?
C4 S2 O7 Ba1 -179.5(2) . . . 2_645 ?
C4 C3 C2 O2 179.7(4) . . . . ?
C4 C3 C2 C1 4.2(6) . . . . ?
C5 C6 C1 O1 -178.5(4) . . . . ?
C5 C6 C1 C2 0.5(6) . . . . ?
C2 C3 C4 S2 179.4(3) . . . . ?
C2 C3 C4 C5 -1.3(6) . . . . ?
C9 C14 C13 C12 178.6(6) . . . . ?
C9 C14 C15 C16 -177.5(7) . . . . ?
C7 N1 C3 C4 84.1(6) . . . . ?
C7 N1 C3 C2 -97.8(5) . . . . ?
C7 N1 C11 C10 2.9(9) . . . . ?
C11 N1 C3 C4 -101.5(5) . . . . ?
C11 N1 C3 C2 76.6(5) . . . . ?
C11 N1 C7 C8 -2.5(8) . . . . ?
C8 C9 C10 C11 -3.2(9) . . . . ?
C8 C9 C14 C13 16.2(9) . . . . ?
C8 C9 C14 C15 -163.8(7) . . . . ?
C10 C9 C8 C7 3.6(9) . . . . ?
C10 C9 C14 C13 -162.1(6) . . . . ?
C10 C9 C14 C15 17.9(10) . . . . ?
N2 C16 C15 C14 -0.4(13) . . . . ?
C14 C9 C8 C7 -174.8(6) . . . . ?
C14 C9 C10 C11 175.2(6) . . . . ?
C14 C13 C12 N2 -2.1(12) . . . . ?
C13 C14 C15 C16 2.5(11) . . . . ?
C12 N2 C16 C15 -3.0(12) . . . . ?
C16 N2 C12 C13 4.2(12) . . . . ?
C15 C14 C13 C12 -1.4(10) . . . . ?

_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 -0.240 -0.586 596.1 215.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT420_3                   
;
PROBLEM: D-H Without Acceptor       O2W      --H2WA     .     Please Check 
RESPONSE: The guest molecule in the crystal structure have been squeezed and hence 
no available acceptors could be found at an acceptable distance from the water 
hydrogens.
;
