# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

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

data_18mard_0m
_database_code_depnum_ccdc_archive 'CCDC 2356344'
loop_
_audit_author_name
_audit_author_address
'Indresh Verma'
;IIT Kanpur
India
;
_audit_update_record             
;
2024-05-18 deposited with the CCDC.	2025-11-05 downloaded from the CCDC.
;
_audit_creation_date             2024-02-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H26 N2 O2 S'
_chemical_formula_sum            'C27 H26 N2 O2 S'
_chemical_formula_weight         442.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   33.983(3)
_cell_length_b                   6.0671(5)
_cell_length_c                   23.5409(19)
_cell_angle_alpha                90
_cell_angle_beta                 102.366(3)
_cell_angle_gamma                90
_cell_volume                     4741.0(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4672
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.446
_cell_measurement_theta_min      2.361
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.968
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            36618
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.446
_diffrn_reflns_theta_min         2.361
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4672
_reflns_number_total             5942
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         5942
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0608
_refine_ls_restrained_S_all      1.074
_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)+(0.0378P)²+13.6968P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1354
_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
2.a Ternary CH refined with riding coordinates:
 C00L(H00L)
2.b Secondary CH2 refined with riding coordinates:
 C00H(H00B,H00C)
2.c Aromatic/amide H refined with riding coordinates:
 C007(H007), C00A(H00A), C00F(H00F), C00I(H00I), C00J(H00J), C00K(H00K),
 C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00R(H00R), C00S(H00S),
 C00U(H00U), C00V(H00V)
2.d Idealised Me refined as rotating group:
 C00T(H00D,H00E,H00G), C00W(H00H,H00Q,H00T), C00X(H00W,H00X,H00Y)
;
_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
S01 S 0.66638(2) 0.58243(10) 0.65800(2) 0.01787(13) Uani 1 1 d . . . . .
O003 O 0.65205(5) 0.4405(3) 0.69756(7) 0.0234(4) Uani 1 1 d . . . . .
O004 O 0.65756(5) 0.8135(3) 0.65676(7) 0.0230(4) Uani 1 1 d . . . . .
N005 N 0.57073(6) 0.1214(3) 0.44612(8) 0.0193(4) Uani 1 1 d . . . . .
N006 N 0.64812(6) 0.4891(3) 0.59173(8) 0.0184(4) Uani 1 1 d . . . . .
C007 C 0.73674(7) 0.3516(4) 0.68977(10) 0.0196(5) Uani 1 1 d . . . . .
H007 H 0.720518 0.230572 0.696226 0.023 Uiso 1 1 calc R U . . .
C008 C 0.59628(6) 0.2460(4) 0.48732(10) 0.0173(4) Uani 1 1 d . . . . .
C009 C 0.57083(7) 0.2033(4) 0.39172(10) 0.0203(5) Uani 1 1 d . . . . .
C00A C 0.65393(7) 0.6249(4) 0.54523(10) 0.0192(5) Uani 1 1 d . . . . .
H00A H 0.669674 0.753789 0.555754 0.023 Uiso 1 1 calc R U . . .
C00B C 0.80272(7) 0.5069(4) 0.69148(10) 0.0208(5) Uani 1 1 d . . . . .
C00C C 0.71931(7) 0.5518(4) 0.67003(9) 0.0174(4) Uani 1 1 d . . . . .
C00D C 0.57175(7) 0.2569(4) 0.58191(10) 0.0181(4) Uani 1 1 d . . . . .
C00E C 0.61271(7) 0.4158(4) 0.46031(10) 0.0184(4) Uani 1 1 d . . . . .
C00F C 0.77844(7) 0.3317(4) 0.69993(10) 0.0220(5) Uani 1 1 d . . . . .
H00F H 0.790585 0.194536 0.712984 0.026 Uiso 1 1 calc R U . . .
C00G C 0.59646(7) 0.3896(4) 0.39812(10) 0.0195(5) Uani 1 1 d . . . . .
C00H C 0.64565(7) 0.2507(4) 0.58323(10) 0.0183(5) Uani 1 1 d . . . . .
H00B H 0.651838 0.176622 0.621584 0.022 Uiso 1 1 calc R U . . .
H00C H 0.666055 0.203750 0.561359 0.022 Uiso 1 1 calc R U . . .
C00I C 0.74266(7) 0.7288(4) 0.66006(10) 0.0202(5) Uani 1 1 d . . . . .
H00I H 0.730308 0.864185 0.645837 0.024 Uiso 1 1 calc R U . . .
C00J C 0.56845(7) 0.1540(4) 0.63366(10) 0.0215(5) Uani 1 1 d . . . . .
H00J H 0.584505 0.028494 0.646989 0.026 Uiso 1 1 calc R U . . .
C00K C 0.60017(7) 0.5001(4) 0.34712(10) 0.0229(5) Uani 1 1 d . . . . .
H00K H 0.616788 0.627048 0.349406 0.028 Uiso 1 1 calc R U . . .
C00L C 0.60367(7) 0.1789(4) 0.54989(9) 0.0178(4) Uani 1 1 d . . . . .
H00L H 0.603283 0.014168 0.550614 0.021 Uiso 1 1 calc R U . . .
C00M C 0.54166(7) 0.2349(4) 0.66582(10) 0.0226(5) Uani 1 1 d . . . . .
H00M H 0.539824 0.165345 0.701312 0.027 Uiso 1 1 calc R U . . .
C00N C 0.54715(7) 0.4372(4) 0.56271(11) 0.0234(5) Uani 1 1 d . . . . .
H00N H 0.548803 0.507469 0.527231 0.028 Uiso 1 1 calc R U . . .
C00O C 0.55021(7) 0.1247(4) 0.33773(10) 0.0223(5) Uani 1 1 d . . . . .
H00O H 0.533575 -0.002471 0.334774 0.027 Uiso 1 1 calc R U . . .
C00P C 0.78434(7) 0.7069(4) 0.67102(10) 0.0220(5) Uani 1 1 d . . . . .
H00P H 0.800479 0.828378 0.664602 0.026 Uiso 1 1 calc R U . . .
C00Q C 0.63985(7) 0.5930(4) 0.48818(10) 0.0191(5) Uani 1 1 d . . . . .
C00R C 0.51765(7) 0.4159(4) 0.64653(11) 0.0249(5) Uani 1 1 d . . . . .
H00R H 0.499543 0.470931 0.668787 0.030 Uiso 1 1 calc R U . . .
C00S C 0.55489(7) 0.2387(4) 0.28885(10) 0.0245(5) Uani 1 1 d . . . . .
H00S H 0.541066 0.190123 0.251530 0.029 Uiso 1 1 calc R U . . .
C00T C 0.54711(7) -0.0676(4) 0.45712(10) 0.0231(5) Uani 1 1 d . . . . .
H00D H 0.560545 -0.203677 0.449247 0.035 Uiso 1 1 calc R U . . .
H00E H 0.520238 -0.060318 0.431683 0.035 Uiso 1 1 calc R U . . .
H00G H 0.544642 -0.066185 0.497836 0.035 Uiso 1 1 calc R U . . .
C00U C 0.52021(8) 0.5159(4) 0.59479(11) 0.0266(5) Uani 1 1 d . . . . .
H00U H 0.503522 0.638662 0.581066 0.032 Uiso 1 1 calc R U . . .
C00V C 0.57962(7) 0.4239(5) 0.29349(11) 0.0255(5) Uani 1 1 d . . . . .
H00V H 0.582431 0.499357 0.259220 0.031 Uiso 1 1 calc R U . . .
C00W C 0.65222(8) 0.7652(4) 0.44912(11) 0.0262(5) Uani 1 1 d . . . . .
H00H H 0.628123 0.835837 0.425942 0.039 Uiso 1 1 calc R U . . .
H00Q H 0.667488 0.695086 0.423132 0.039 Uiso 1 1 calc R U . . .
H00T H 0.669069 0.876491 0.472923 0.039 Uiso 1 1 calc R U . . .
C00X C 0.84804(7) 0.4858(5) 0.70509(11) 0.0281(6) Uani 1 1 d . . . . .
H00W H 0.856003 0.356469 0.729819 0.042 Uiso 1 1 calc R U . . .
H00X H 0.860059 0.618410 0.725483 0.042 Uiso 1 1 calc R U . . .
H00Y H 0.857482 0.468846 0.668809 0.042 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
S01 O003 1.4283(17) . ?
S01 O004 1.4327(17) . ?
S01 N006 1.6507(19) . ?
S01 C00C 1.770(2) . ?
N005 C008 1.381(3) . ?
N005 C009 1.375(3) . ?
N005 C00T 1.454(3) . ?
N006 C00A 1.417(3) . ?
N006 C00H 1.460(3) . ?
C007 H007 0.9500 . ?
C007 C00C 1.387(3) . ?
C007 C00F 1.391(3) . ?
C008 C00E 1.389(3) . ?
C008 C00L 1.497(3) . ?
C009 C00G 1.415(3) . ?
C009 C00O 1.397(3) . ?
C00A H00A 0.9500 . ?
C00A C00Q 1.340(3) . ?
C00B C00F 1.386(3) . ?
C00B C00P 1.402(3) . ?
C00B C00X 1.510(3) . ?
C00C C00I 1.385(3) . ?
C00D C00J 1.395(3) . ?
C00D C00L 1.523(3) . ?
C00D C00N 1.392(3) . ?
C00E C00G 1.458(3) . ?
C00E C00Q 1.476(3) . ?
C00F H00F 0.9500 . ?
C00G C00K 1.404(3) . ?
C00H H00B 0.9900 . ?
C00H H00C 0.9900 . ?
C00H C00L 1.537(3) . ?
C00I H00I 0.9500 . ?
C00I C00P 1.390(3) . ?
C00J H00J 0.9500 . ?
C00J C00M 1.392(3) . ?
C00K H00K 0.9500 . ?
C00K C00V 1.385(3) . ?
C00L H00L 1.0000 . ?
C00M H00M 0.9500 . ?
C00M C00R 1.386(4) . ?
C00N H00N 0.9500 . ?
C00N C00U 1.390(3) . ?
C00O H00O 0.9500 . ?
C00O C00S 1.381(3) . ?
C00P H00P 0.9500 . ?
C00Q C00W 1.510(3) . ?
C00R H00R 0.9500 . ?
C00R C00U 1.380(4) . ?
C00S H00S 0.9500 . ?
C00S C00V 1.393(4) . ?
C00T H00D 0.9800 . ?
C00T H00E 0.9800 . ?
C00T H00G 0.9800 . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9500 . ?
C00W H00H 0.9800 . ?
C00W H00Q 0.9800 . ?
C00W H00T 0.9800 . ?
C00X H00W 0.9800 . ?
C00X H00X 0.9800 . ?
C00X H00Y 0.9800 . ?

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
O003 S01 O004 120.29(11) . . ?
O003 S01 N006 107.33(10) . . ?
O003 S01 C00C 108.01(10) . . ?
O004 S01 N006 106.36(10) . . ?
O004 S01 C00C 107.88(11) . . ?
N006 S01 C00C 106.17(10) . . ?
C008 N005 C00T 126.5(2) . . ?
C009 N005 C008 109.25(19) . . ?
C009 N005 C00T 124.2(2) . . ?
C00A N006 S01 116.40(16) . . ?
C00A N006 C00H 118.91(19) . . ?
C00H N006 S01 117.91(15) . . ?
C00C C007 H007 120.6 . . ?
C00C C007 C00F 118.7(2) . . ?
C00F C007 H007 120.6 . . ?
N005 C008 C00E 109.80(19) . . ?
N005 C008 C00L 119.3(2) . . ?
C00E C008 C00L 130.8(2) . . ?
N005 C009 C00G 108.3(2) . . ?
N005 C009 C00O 128.6(2) . . ?
C00O C009 C00G 123.2(2) . . ?
N006 C00A H00A 116.2 . . ?
C00Q C00A N006 127.7(2) . . ?
C00Q C00A H00A 116.2 . . ?
C00F C00B C00P 118.6(2) . . ?
C00F C00B C00X 121.0(2) . . ?
C00P C00B C00X 120.4(2) . . ?
C007 C00C S01 119.48(18) . . ?
C00I C00C S01 119.42(17) . . ?
C00I C00C C007 121.1(2) . . ?
C00J C00D C00L 119.5(2) . . ?
C00N C00D C00J 118.7(2) . . ?
C00N C00D C00L 121.7(2) . . ?
C008 C00E C00G 106.0(2) . . ?
C008 C00E C00Q 127.7(2) . . ?
C00G C00E C00Q 126.3(2) . . ?
C007 C00F H00F 119.2 . . ?
C00B C00F C007 121.6(2) . . ?
C00B C00F H00F 119.2 . . ?
C009 C00G C00E 106.6(2) . . ?
C00K C00G C009 117.1(2) . . ?
C00K C00G C00E 136.3(2) . . ?
N006 C00H H00B 109.3 . . ?
N006 C00H H00C 109.3 . . ?
N006 C00H C00L 111.75(18) . . ?
H00B C00H H00C 107.9 . . ?
C00L C00H H00B 109.3 . . ?
C00L C00H H00C 109.3 . . ?
C00C C00I H00I 120.3 . . ?
C00C C00I C00P 119.5(2) . . ?
C00P C00I H00I 120.3 . . ?
C00D C00J H00J 119.9 . . ?
C00M C00J C00D 120.1(2) . . ?
C00M C00J H00J 119.9 . . ?
C00G C00K H00K 120.0 . . ?
C00V C00K C00G 120.0(2) . . ?
C00V C00K H00K 120.0 . . ?
C008 C00L C00D 114.57(18) . . ?
C008 C00L C00H 111.55(19) . . ?
C008 C00L H00L 106.8 . . ?
C00D C00L C00H 109.94(18) . . ?
C00D C00L H00L 106.8 . . ?
C00H C00L H00L 106.8 . . ?
C00J C00M H00M 119.7 . . ?
C00R C00M C00J 120.6(2) . . ?
C00R C00M H00M 119.7 . . ?
C00D C00N H00N 119.6 . . ?
C00U C00N C00D 120.9(2) . . ?
C00U C00N H00N 119.6 . . ?
C009 C00O H00O 121.2 . . ?
C00S C00O C009 117.5(2) . . ?
C00S C00O H00O 121.2 . . ?
C00B C00P H00P 119.7 . . ?
C00I C00P C00B 120.5(2) . . ?
C00I C00P H00P 119.7 . . ?
C00A C00Q C00E 127.3(2) . . ?
C00A C00Q C00W 115.1(2) . . ?
C00E C00Q C00W 117.5(2) . . ?
C00M C00R H00R 120.2 . . ?
C00U C00R C00M 119.6(2) . . ?
C00U C00R H00R 120.2 . . ?
C00O C00S H00S 119.5 . . ?
C00O C00S C00V 120.9(2) . . ?
C00V C00S H00S 119.5 . . ?
N005 C00T H00D 109.5 . . ?
N005 C00T H00E 109.5 . . ?
N005 C00T H00G 109.5 . . ?
H00D C00T H00E 109.5 . . ?
H00D C00T H00G 109.5 . . ?
H00E C00T H00G 109.5 . . ?
C00N C00U H00U 119.9 . . ?
C00R C00U C00N 120.1(2) . . ?
C00R C00U H00U 119.9 . . ?
C00K C00V C00S 121.2(2) . . ?
C00K C00V H00V 119.4 . . ?
C00S C00V H00V 119.4 . . ?
C00Q C00W H00H 109.5 . . ?
C00Q C00W H00Q 109.5 . . ?
C00Q C00W H00T 109.5 . . ?
H00H C00W H00Q 109.5 . . ?
H00H C00W H00T 109.5 . . ?
H00Q C00W H00T 109.5 . . ?
C00B C00X H00W 109.5 . . ?
C00B C00X H00X 109.5 . . ?
C00B C00X H00Y 109.5 . . ?
H00W C00X H00X 109.5 . . ?
H00W C00X H00Y 109.5 . . ?
H00X C00X H00Y 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
S01 N006 C00A C00Q -175.4(2) . . . . ?
S01 N006 C00H C00L 129.89(17) . . . . ?
S01 C00C C00I C00P 178.22(18) . . . . ?
O003 S01 N006 C00A 171.17(16) . . . . ?
O003 S01 N006 C00H -37.96(19) . . . . ?
O003 S01 C00C C007 29.9(2) . . . . ?
O003 S01 C00C C00I -149.52(18) . . . . ?
O004 S01 N006 C00A 41.21(19) . . . . ?
O004 S01 N006 C00H -167.92(16) . . . . ?
O004 S01 C00C C007 161.36(18) . . . . ?
O004 S01 C00C C00I -18.1(2) . . . . ?
N005 C008 C00E C00G -1.0(2) . . . . ?
N005 C008 C00E C00Q 176.8(2) . . . . ?
N005 C008 C00L C00D -83.2(3) . . . . ?
N005 C008 C00L C00H 151.1(2) . . . . ?
N005 C009 C00G C00E 0.8(2) . . . . ?
N005 C009 C00G C00K -179.0(2) . . . . ?
N005 C009 C00O C00S 179.2(2) . . . . ?
N006 S01 C00C C007 -85.0(2) . . . . ?
N006 S01 C00C C00I 95.6(2) . . . . ?
N006 C00A C00Q C00E 4.3(4) . . . . ?
N006 C00A C00Q C00W -178.5(2) . . . . ?
N006 C00H C00L C008 71.2(2) . . . . ?
N006 C00H C00L C00D -57.0(2) . . . . ?
C007 C00C C00I C00P -1.2(3) . . . . ?
C008 N005 C009 C00G -1.5(3) . . . . ?
C008 N005 C009 C00O 178.3(2) . . . . ?
C008 C00E C00G C009 0.1(2) . . . . ?
C008 C00E C00G C00K 179.9(3) . . . . ?
C008 C00E C00Q C00A -0.1(4) . . . . ?
C008 C00E C00Q C00W -177.3(2) . . . . ?
C009 N005 C008 C00E 1.6(3) . . . . ?
C009 N005 C008 C00L -175.54(19) . . . . ?
C009 C00G C00K C00V -0.8(3) . . . . ?
C009 C00O C00S C00V 0.6(4) . . . . ?
C00A N006 C00H C00L -80.0(2) . . . . ?
C00C S01 N006 C00A -73.51(18) . . . . ?
C00C S01 N006 C00H 77.36(18) . . . . ?
C00C C007 C00F C00B 0.8(3) . . . . ?
C00C C00I C00P C00B 0.6(3) . . . . ?
C00D C00J C00M C00R 0.9(4) . . . . ?
C00D C00N C00U C00R 0.3(4) . . . . ?
C00E C008 C00L C00D 100.4(3) . . . . ?
C00E C008 C00L C00H -25.4(3) . . . . ?
C00E C00G C00K C00V 179.5(3) . . . . ?
C00F C007 C00C S01 -178.92(18) . . . . ?
C00F C007 C00C C00I 0.5(3) . . . . ?
C00F C00B C00P C00I 0.6(3) . . . . ?
C00G C009 C00O C00S -1.1(3) . . . . ?
C00G C00E C00Q C00A 177.3(2) . . . . ?
C00G C00E C00Q C00W 0.1(3) . . . . ?
C00G C00K C00V C00S 0.3(4) . . . . ?
C00H N006 C00A C00Q 34.1(3) . . . . ?
C00J C00D C00L C008 161.1(2) . . . . ?
C00J C00D C00L C00H -72.4(3) . . . . ?
C00J C00D C00N C00U 0.9(4) . . . . ?
C00J C00M C00R C00U 0.4(4) . . . . ?
C00L C008 C00E C00G 175.6(2) . . . . ?
C00L C008 C00E C00Q -6.5(4) . . . . ?
C00L C00D C00J C00M 174.8(2) . . . . ?
C00L C00D C00N C00U -175.3(2) . . . . ?
C00M C00R C00U C00N -1.0(4) . . . . ?
C00N C00D C00J C00M -1.5(3) . . . . ?
C00N C00D C00L C008 -22.7(3) . . . . ?
C00N C00D C00L C00H 103.8(2) . . . . ?
C00O C009 C00G C00E -179.0(2) . . . . ?
C00O C009 C00G C00K 1.2(3) . . . . ?
C00O C00S C00V C00K -0.2(4) . . . . ?
C00P C00B C00F C007 -1.3(4) . . . . ?
C00Q C00E C00G C009 -177.7(2) . . . . ?
C00Q C00E C00G C00K 2.1(4) . . . . ?
C00T N005 C008 C00E -178.5(2) . . . . ?
C00T N005 C008 C00L 4.4(3) . . . . ?
C00T N005 C009 C00G 178.6(2) . . . . ?
C00T N005 C009 C00O -1.6(4) . . . . ?
C00X C00B C00F C007 177.4(2) . . . . ?
C00X C00B C00P C00I -178.1(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 208 electrons were 
found in a volume of 536Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.5[C4H8O2] per Asymmetric Unit 
which account for 192 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 -0.034 1.000 134.4 52.0 '1 C4H8O2'
2 0.250 -0.926 0.500 134.4 52.0 '1 C4H8O2'
3 0.750 -0.426 0.500 134.4 52.0 '1 C4H8O2'
4 0.750 -0.534 1.000 134.4 52.0 '1 C4H8O2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_8janc_0m
_database_code_depnum_ccdc_archive 'CCDC 2464359'
loop_
_audit_author_name
_audit_author_address
'Dr. Indresh Verma'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2025-06-15 deposited with the CCDC.	2025-11-05 downloaded from the CCDC.
;
_audit_creation_date             2025-02-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H26 N2 O5 S'
_chemical_formula_sum            'C26 H26 N2 O5 S'
_chemical_formula_weight         478.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   28.4304(10)
_cell_length_b                   9.3807(3)
_cell_length_c                   20.4916(7)
_cell_angle_alpha                90
_cell_angle_beta                 121.5540(10)
_cell_angle_gamma                90
_cell_volume                     4657.0(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6189
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1539 before and 0.0634 after correction.
The Ratio of minimum to maximum transmission is 0.8300.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            33555
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.334
_diffrn_reflns_theta_min         2.794
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_target            Mo
_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                4784
_reflns_number_total             5779
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.884
_refine_diff_density_min         -1.253
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         5779
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0731
_refine_ls_restrained_S_all      1.116
_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)+(0.0658P)²+24.8713P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1763
_refine_ls_wR_factor_ref         0.1870
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Rigid body (RIGU) restrains
 O1, H1A, C1, C2, C13, H1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Ternary CH refined with riding coordinates:
 C11(H11), C1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B)
3.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C8(H8), C5(H5), C6(H6), C7(H7), C19(H19), C18(H18), C21(H21),
 C25(H25), C16(H16), C17(H17), C24(H24), C22(H22)
3.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C26(H26A,H26B,H26C)
3.e Idealised tetrahedral OH refined as rotating group:
 O1(H1A)
;
_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 0.57388(3) 0.39044(7) 0.48255(4) 0.01639(17) Uani 1 1 d . . . . .
O3 O 0.68013(8) 0.6775(2) 0.73232(11) 0.0180(4) Uani 1 1 d . . . . .
O4 O 0.54190(8) 0.4849(2) 0.41909(12) 0.0224(5) Uani 1 1 d . . . . .
O5 O 0.54725(9) 0.2901(2) 0.50558(13) 0.0247(5) Uani 1 1 d . . . . .
O2 O 0.70481(8) 0.8637(2) 0.61681(13) 0.0234(5) Uani 1 1 d . . . . .
N1 N 0.64667(10) 0.9435(2) 0.65281(14) 0.0176(5) Uani 1 1 d . . . . .
N2 N 0.61255(9) 0.4902(2) 0.55715(13) 0.0158(5) Uani 1 1 d . . . . .
C9 C 0.59223(11) 0.7827(3) 0.68459(15) 0.0148(5) Uani 1 1 d . . . . .
C10 C 0.63052(11) 0.6606(3) 0.70008(14) 0.0135(5) Uani 1 1 d . . . . .
C11 C 0.60543(11) 0.5112(3) 0.67355(15) 0.0130(5) Uani 1 1 d . . . . .
H11 H 0.564861 0.520442 0.636193 0.016 Uiso 1 1 calc R U . . .
C14 C 0.61482(11) 0.4238(3) 0.74238(15) 0.0144(5) Uani 1 1 d . . . . .
C4 C 0.60141(11) 0.9170(3) 0.66309(16) 0.0165(5) Uani 1 1 d . . . . .
C15 C 0.66811(11) 0.3924(3) 0.80250(16) 0.0170(5) Uani 1 1 d . . . . .
H15 H 0.699032 0.429395 0.802015 0.020 Uiso 1 1 calc R U . . .
C8 C 0.54532(11) 0.7624(3) 0.68916(15) 0.0171(5) Uani 1 1 d . . . . .
H8 H 0.538172 0.671203 0.702271 0.021 Uiso 1 1 calc R U . . .
C5 C 0.56489(13) 1.0281(3) 0.64884(17) 0.0223(6) Uani 1 1 d . . . . .
H5 H 0.571263 1.119239 0.634702 0.027 Uiso 1 1 calc R U . . .
C6 C 0.51911(13) 1.0063(3) 0.65521(17) 0.0233(6) Uani 1 1 d . . . . .
H6 H 0.494581 1.083075 0.646060 0.028 Uiso 1 1 calc R U . . .
C2 C 0.65952(11) 0.8571(3) 0.61057(16) 0.0172(5) Uani 1 1 d . . . . .
C7 C 0.50905(12) 0.8740(3) 0.67476(16) 0.0210(6) Uani 1 1 d . . . . .
H7 H 0.477421 0.859250 0.678345 0.025 Uiso 1 1 calc R U . . .
C19 C 0.56986(11) 0.3698(3) 0.74410(16) 0.0180(5) Uani 1 1 d . . . . .
H19 H 0.533406 0.391290 0.703667 0.022 Uiso 1 1 calc R U . . .
C20 C 0.61827(11) 0.2961(3) 0.46229(15) 0.0154(5) Uani 1 1 d . . . . .
C1 C 0.61715(11) 0.7561(3) 0.55371(15) 0.0148(5) Uani 1 1 d . . . . .
H1 H 0.609706 0.717578 0.592948 0.018 Uiso 1 1 calc R U . . .
C12 C 0.63222(11) 0.4348(3) 0.63428(15) 0.0155(5) Uani 1 1 d . . . . .
H12A H 0.672781 0.446428 0.666147 0.019 Uiso 1 1 calc R U . . .
H12B H 0.623932 0.331609 0.630837 0.019 Uiso 1 1 calc R U . . .
C18 C 0.57809(13) 0.2845(3) 0.80480(18) 0.0225(6) Uani 1 1 d . . . . .
H18 H 0.547232 0.247906 0.805576 0.027 Uiso 1 1 calc R U . . .
C21 C 0.64285(12) 0.1702(3) 0.50152(17) 0.0204(6) Uani 1 1 d . . . . .
H21 H 0.634733 0.133511 0.537752 0.024 Uiso 1 1 calc R U . . .
C23 C 0.69182(12) 0.1511(3) 0.43440(17) 0.0208(6) Uani 1 1 d . . . . .
C13 C 0.64066(11) 0.6136(3) 0.54841(16) 0.0164(5) Uani 1 1 d . . . . .
H13A H 0.637682 0.607333 0.498150 0.020 Uiso 1 1 calc R U . . .
H13B H 0.680331 0.609655 0.588671 0.020 Uiso 1 1 calc R U . . .
C25 C 0.63035(12) 0.3509(3) 0.40930(16) 0.0197(6) Uani 1 1 d . . . . .
H25 H 0.613722 0.436882 0.382670 0.024 Uiso 1 1 calc R U . . .
O1 O 0.56407(12) 0.7919(3) 0.50743(17) 0.0492(7) Uani 1 1 d . . . . .
H1A H 0.547544 0.726586 0.475288 0.074 Uiso 1 1 calc R U . . .
C16 C 0.67625(12) 0.3073(3) 0.86315(17) 0.0205(6) Uani 1 1 d . . . . .
H16 H 0.712665 0.286411 0.903898 0.025 Uiso 1 1 calc R U . . .
C17 C 0.63126(13) 0.2527(3) 0.86426(17) 0.0219(6) Uani 1 1 d . . . . .
H17 H 0.636805 0.193894 0.905458 0.026 Uiso 1 1 calc R U . . .
C24 C 0.66710(13) 0.2774(3) 0.39617(17) 0.0217(6) Uani 1 1 d . . . . .
H24 H 0.675525 0.314362 0.360285 0.026 Uiso 1 1 calc R U . . .
C22 C 0.67926(13) 0.0991(3) 0.48719(18) 0.0220(6) Uani 1 1 d . . . . .
H22 H 0.695974 0.013158 0.513894 0.026 Uiso 1 1 calc R U . . .
C3 C 0.69075(13) 1.0388(3) 0.70861(18) 0.0242(6) Uani 1 1 d . . . . .
H3A H 0.675300 1.106295 0.728972 0.036 Uiso 1 1 calc R U . . .
H3B H 0.706583 1.091290 0.683246 0.036 Uiso 1 1 calc R U . . .
H3C H 0.719645 0.981958 0.750657 0.036 Uiso 1 1 calc R U . . .
C26 C 0.73089(14) 0.0724(4) 0.4186(2) 0.0284(7) Uani 1 1 d . . . . .
H26A H 0.709779 0.012552 0.372987 0.043 Uiso 1 1 calc R U . . .
H26B H 0.755384 0.012148 0.462595 0.043 Uiso 1 1 calc R U . . .
H26C H 0.752981 0.141060 0.409778 0.043 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 O4 1.437(2) . ?
S1 O5 1.434(2) . ?
S1 N2 1.632(2) . ?
S1 C20 1.760(3) . ?
O3 C10 1.215(3) . ?
O2 C2 1.227(3) . ?
N1 C4 1.430(4) . ?
N1 C2 1.368(4) . ?
N1 C3 1.475(4) . ?
N2 C12 1.468(3) . ?
N2 C13 1.470(3) . ?
C9 C10 1.495(4) . ?
C9 C4 1.403(4) . ?
C9 C8 1.398(4) . ?
C10 C11 1.537(4) . ?
C11 H11 1.0000 . ?
C11 C14 1.529(4) . ?
C11 C12 1.543(4) . ?
C14 C15 1.395(4) . ?
C14 C19 1.393(4) . ?
C4 C5 1.390(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(4) . ?
C8 H8 0.9500 . ?
C8 C7 1.388(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.380(4) . ?
C2 C1 1.496(4) . ?
C7 H7 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.392(4) . ?
C20 C21 1.393(4) . ?
C20 C25 1.397(4) . ?
C1 H1 1.0000 . ?
C1 C13 1.524(4) . ?
C1 O1 1.339(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C18 H18 0.9500 . ?
C18 C17 1.390(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(4) . ?
C23 C24 1.392(4) . ?
C23 C22 1.393(4) . ?
C23 C26 1.504(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C25 H25 0.9500 . ?
C25 C24 1.390(4) . ?
O1 H1A 0.8400 . ?
C16 H16 0.9500 . ?
C16 C17 1.389(4) . ?
C17 H17 0.9500 . ?
C24 H24 0.9500 . ?
C22 H22 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

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
O4 S1 N2 106.93(13) . . ?
O4 S1 C20 106.79(13) . . ?
O5 S1 O4 120.63(13) . . ?
O5 S1 N2 106.33(13) . . ?
O5 S1 C20 108.35(13) . . ?
N2 S1 C20 107.15(12) . . ?
C4 N1 C3 117.1(2) . . ?
C2 N1 C4 123.3(2) . . ?
C2 N1 C3 116.7(2) . . ?
C12 N2 S1 119.72(19) . . ?
C12 N2 C13 119.0(2) . . ?
C13 N2 S1 118.70(18) . . ?
C4 C9 C10 121.3(2) . . ?
C8 C9 C10 119.7(2) . . ?
C8 C9 C4 119.0(2) . . ?
O3 C10 C9 121.6(2) . . ?
O3 C10 C11 120.2(2) . . ?
C9 C10 C11 118.2(2) . . ?
C10 C11 H11 109.1 . . ?
C10 C11 C12 110.1(2) . . ?
C14 C11 C10 109.7(2) . . ?
C14 C11 H11 109.1 . . ?
C14 C11 C12 109.7(2) . . ?
C12 C11 H11 109.1 . . ?
C15 C14 C11 120.8(2) . . ?
C19 C14 C11 119.9(2) . . ?
C19 C14 C15 119.2(2) . . ?
C9 C4 N1 122.1(2) . . ?
C5 C4 N1 118.0(2) . . ?
C5 C4 C9 119.9(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C9 C8 H8 119.6 . . ?
C7 C8 C9 120.8(3) . . ?
C7 C8 H8 119.6 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.4(3) . . ?
C7 C6 H6 119.8 . . ?
O2 C2 N1 121.2(3) . . ?
O2 C2 C1 119.1(3) . . ?
N1 C2 C1 119.7(2) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 C8 119.8(3) . . ?
C6 C7 H7 120.1 . . ?
C14 C19 H19 119.9 . . ?
C18 C19 C14 120.3(3) . . ?
C18 C19 H19 119.9 . . ?
C21 C20 S1 119.7(2) . . ?
C21 C20 C25 120.5(3) . . ?
C25 C20 S1 119.8(2) . . ?
C2 C1 H1 91.5 . . ?
C2 C1 C13 114.0(2) . . ?
C13 C1 H1 91.5 . . ?
O1 C1 C2 122.9(3) . . ?
O1 C1 H1 91.5 . . ?
O1 C1 C13 122.9(3) . . ?
N2 C12 C11 112.5(2) . . ?
N2 C12 H12A 109.1 . . ?
N2 C12 H12B 109.1 . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C19 C18 H18 119.9 . . ?
C17 C18 C19 120.3(3) . . ?
C17 C18 H18 119.9 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.4(3) . . ?
C22 C21 H21 120.3 . . ?
C24 C23 C22 118.4(3) . . ?
C24 C23 C26 120.6(3) . . ?
C22 C23 C26 120.9(3) . . ?
N2 C13 C1 113.3(2) . . ?
N2 C13 H13A 108.9 . . ?
N2 C13 H13B 108.9 . . ?
C1 C13 H13A 108.9 . . ?
C1 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C20 C25 H25 120.5 . . ?
C24 C25 C20 118.9(3) . . ?
C24 C25 H25 120.5 . . ?
C1 O1 H1A 109.5 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16 119.9 . . ?
C18 C17 H17 120.2 . . ?
C16 C17 C18 119.7(3) . . ?
C16 C17 H17 120.2 . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.5(3) . . ?
C25 C24 H24 119.3 . . ?
C21 C22 C23 121.3(3) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
S1 N2 C12 C11 -111.2(2) . . . . ?
S1 N2 C13 C1 109.9(2) . . . . ?
S1 C20 C21 C22 -177.8(2) . . . . ?
S1 C20 C25 C24 177.6(2) . . . . ?
O3 C10 C11 C14 76.2(3) . . . . ?
O3 C10 C11 C12 -44.6(3) . . . . ?
O4 S1 N2 C12 154.9(2) . . . . ?
O4 S1 N2 C13 -43.5(2) . . . . ?
O4 S1 C20 C21 -161.9(2) . . . . ?
O4 S1 C20 C25 20.7(3) . . . . ?
O5 S1 N2 C12 24.8(2) . . . . ?
O5 S1 N2 C13 -173.6(2) . . . . ?
O5 S1 C20 C21 -30.5(3) . . . . ?
O5 S1 C20 C25 152.1(2) . . . . ?
O2 C2 C1 C13 38.8(3) . . . . ?
O2 C2 C1 O1 -136.2(3) . . . . ?
N1 C4 C5 C6 177.6(3) . . . . ?
N1 C2 C1 C13 -143.2(2) . . . . ?
N1 C2 C1 O1 41.7(4) . . . . ?
N2 S1 C20 C21 83.8(2) . . . . ?
N2 S1 C20 C25 -93.6(2) . . . . ?
C9 C10 C11 C14 -104.2(3) . . . . ?
C9 C10 C11 C12 135.0(2) . . . . ?
C9 C4 C5 C6 -0.5(4) . . . . ?
C9 C8 C7 C6 0.4(4) . . . . ?
C10 C9 C4 N1 1.7(4) . . . . ?
C10 C9 C4 C5 179.8(3) . . . . ?
C10 C9 C8 C7 -179.8(2) . . . . ?
C10 C11 C14 C15 -61.9(3) . . . . ?
C10 C11 C14 C19 120.7(3) . . . . ?
C10 C11 C12 N2 -74.7(3) . . . . ?
C11 C14 C15 C16 -177.0(2) . . . . ?
C11 C14 C19 C18 176.9(3) . . . . ?
C14 C11 C12 N2 164.5(2) . . . . ?
C14 C15 C16 C17 0.0(4) . . . . ?
C14 C19 C18 C17 0.1(4) . . . . ?
C4 N1 C2 O2 -163.3(3) . . . . ?
C4 N1 C2 C1 18.8(4) . . . . ?
C4 C9 C10 O3 38.0(4) . . . . ?
C4 C9 C10 C11 -141.6(3) . . . . ?
C4 C9 C8 C7 -1.8(4) . . . . ?
C4 C5 C6 C7 -0.8(5) . . . . ?
C15 C14 C19 C18 -0.6(4) . . . . ?
C15 C16 C17 C18 -0.5(4) . . . . ?
C8 C9 C10 O3 -144.0(3) . . . . ?
C8 C9 C10 C11 36.4(3) . . . . ?
C8 C9 C4 N1 -176.3(2) . . . . ?
C8 C9 C4 C5 1.8(4) . . . . ?
C5 C6 C7 C8 0.9(4) . . . . ?
C2 N1 C4 C9 48.4(4) . . . . ?
C2 N1 C4 C5 -129.7(3) . . . . ?
C2 C1 C13 N2 127.5(2) . . . . ?
C19 C14 C15 C16 0.5(4) . . . . ?
C19 C18 C17 C16 0.5(5) . . . . ?
C20 S1 N2 C12 -90.9(2) . . . . ?
C20 S1 N2 C13 70.7(2) . . . . ?
C20 C21 C22 C23 0.1(4) . . . . ?
C20 C25 C24 C23 0.2(4) . . . . ?
C12 N2 C13 C1 -88.3(3) . . . . ?
C12 C11 C14 C15 59.2(3) . . . . ?
C12 C11 C14 C19 -118.3(3) . . . . ?
C21 C20 C25 C24 0.3(4) . . . . ?
C13 N2 C12 C11 87.2(3) . . . . ?
C25 C20 C21 C22 -0.4(4) . . . . ?
O1 C1 C13 N2 -57.5(4) . . . . ?
C24 C23 C22 C21 0.3(4) . . . . ?
C22 C23 C24 C25 -0.4(4) . . . . ?
C3 N1 C4 C9 -111.8(3) . . . . ?
C3 N1 C4 C5 70.1(3) . . . . ?
C3 N1 C2 O2 -3.1(4) . . . . ?
C3 N1 C2 C1 179.1(2) . . . . ?
C26 C23 C24 C25 179.2(3) . . . . ?
C26 C23 C22 C21 -179.3(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_5mard_0m
_database_code_depnum_ccdc_archive 'CCDC 2356345'
loop_
_audit_author_name
_audit_author_address
'Indresh Verma'
;IIT Kanpur
India
;
_audit_update_record             
;
2024-05-18 deposited with the CCDC.	2025-11-05 downloaded from the CCDC.
;
_audit_creation_date             2024-02-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H26 N2 O2 S'
_chemical_formula_sum            'C27 H26 N2 O2 S'
_chemical_formula_weight         442.56
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.8411(2)
_cell_length_b                   11.1879(4)
_cell_length_c                   12.8920(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.7510(10)
_cell_angle_gamma                90
_cell_volume                     1120.62(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5327
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.308
_cell_measurement_theta_min      2.622
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11939
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.308
_diffrn_reflns_theta_min         2.622
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.907
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                5327
_reflns_number_total             5552
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5552
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      1.053
_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)+(0.0345P)²+0.2559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0799
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_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
2.a Ternary CH refined with riding coordinates:
 C00A(H00C)
2.b Secondary CH2 refined with riding coordinates:
 C008(H00A,H00B), C00G(H00E,H00G)
2.c Aromatic/amide H refined with riding coordinates:
 C006(H006), C00C(H00D), C00F(H00F), C00I(H00I), C00L(H00L), C00M(H00M),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00U(H00U),
 C00V(H00V)
2.d Idealised Me refined as rotating group:
 C00T(H00K,H00N,H00T), C00W(H00W,H00X,H00Y)
;
_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
S01 S 0.52033(6) 0.46288(5) 0.44596(4) 0.01772(11) Uani 1 1 d . . . . .
O002 O 0.5792(2) 0.57038(15) 0.40114(13) 0.0241(4) Uani 1 1 d . . . . .
O003 O 0.6368(2) 0.39230(15) 0.51634(13) 0.0237(4) Uani 1 1 d . . . . .
N004 N 0.1595(2) 0.74648(16) 0.70215(14) 0.0185(4) Uani 1 1 d . . . . .
N005 N 0.3638(2) 0.50257(16) 0.51037(14) 0.0167(3) Uani 1 1 d . . . . .
C006 C 0.4118(3) 0.2482(2) 0.36131(17) 0.0203(4) Uani 1 1 d . . . . .
H006 H 0.456999 0.214635 0.426973 0.024 Uiso 1 1 calc R U . . .
C007 C 0.1815(3) 0.64264(19) 0.64593(17) 0.0169(4) Uani 1 1 d . . . . .
C008 C 0.2439(3) 0.59361(19) 0.46042(17) 0.0182(4) Uani 1 1 d . . . . .
H00A H 0.180776 0.561082 0.394788 0.022 Uiso 1 1 calc R U . . .
H00B H 0.309457 0.664572 0.442515 0.022 Uiso 1 1 calc R U . . .
C009 C 0.2615(3) 0.55796(18) 0.71201(16) 0.0157(4) Uani 1 1 d . . . . .
C00A C 0.3068(3) 0.43255(18) 0.68607(16) 0.0166(4) Uani 1 1 d . . . . .
H00C H 0.430324 0.419179 0.714668 0.020 Uiso 1 1 calc R U . . .
C00B C 0.2902(3) 0.61002(19) 0.81445(16) 0.0172(4) Uani 1 1 d . . . . .
C00C C 0.3669(3) 0.4186(2) 0.24571(18) 0.0251(5) Uani 1 1 d . . . . .
H00D H 0.380771 0.501294 0.232497 0.030 Uiso 1 1 calc R U . . .
C00D C 0.4299(3) 0.3696(2) 0.34303(16) 0.0184(4) Uani 1 1 d . . . . .
C00E C 0.2259(3) 0.72773(19) 0.80472(17) 0.0192(4) Uani 1 1 d . . . . .
C00F C 0.2773(4) 0.2396(2) 0.78315(19) 0.0271(5) Uani 1 1 d . . . . .
H00F H 0.398470 0.229738 0.787755 0.033 Uiso 1 1 calc R U . . .
C00G C 0.2864(3) 0.40798(19) 0.56817(16) 0.0173(4) Uani 1 1 d . . . . .
H00E H 0.341534 0.330621 0.555738 0.021 Uiso 1 1 calc R U . . .
H00G H 0.162466 0.401354 0.541191 0.021 Uiso 1 1 calc R U . . .
C00H C 0.2612(3) 0.2233(2) 0.18599(19) 0.0283(5) Uani 1 1 d . . . . .
C00I C 0.3274(3) 0.1764(2) 0.28301(18) 0.0248(5) Uani 1 1 d . . . . .
H00I H 0.314503 0.093518 0.295888 0.030 Uiso 1 1 calc R U . . .
C00J C 0.2000(3) 0.3404(2) 0.73535(16) 0.0196(4) Uani 1 1 d . . . . .
C00K C 0.1172(3) 0.62987(18) 0.53322(17) 0.0181(4) Uani 1 1 d . . . . .
C00L C 0.2838(3) 0.3443(3) 0.16850(18) 0.0298(5) Uani 1 1 d . . . . .
H00L H 0.241295 0.377134 0.102077 0.036 Uiso 1 1 calc R U . . .
C00M C 0.0220(3) 0.3526(2) 0.72782(19) 0.0267(5) Uani 1 1 d . . . . .
H00M H -0.032858 0.420829 0.694543 0.032 Uiso 1 1 calc R U . . .
C00N C -0.0467(3) 0.6486(2) 0.49527(19) 0.0220(4) Uani 1 1 d . . . . .
C00O C 0.2342(3) 0.8046(2) 0.89082(19) 0.0263(5) Uani 1 1 d . . . . .
H00O H 0.190410 0.883756 0.883745 0.032 Uiso 1 1 calc R U . . .
C00P C 0.3633(3) 0.5674(2) 0.91243(17) 0.0226(4) Uani 1 1 d . . . . .
H00P H 0.406181 0.487998 0.920434 0.027 Uiso 1 1 calc R U . . .
C00Q C 0.0033(4) 0.1653(3) 0.8170(2) 0.0401(7) Uani 1 1 d . . . . .
H00Q H -0.063756 0.105626 0.844837 0.048 Uiso 1 1 calc R U . . .
C00R C 0.3083(4) 0.7610(2) 0.98624(19) 0.0298(5) Uani 1 1 d . . . . .
H00R H 0.316847 0.811657 1.045876 0.036 Uiso 1 1 calc R U . . .
C00S C -0.0754(4) 0.2652(3) 0.7689(2) 0.0360(6) Uani 1 1 d . . . . .
H00S H -0.196723 0.274042 0.763808 0.043 Uiso 1 1 calc R U . . .
C00T C 0.0867(3) 0.8591(2) 0.66117(19) 0.0234(5) Uani 1 1 d . . . . .
H00K H 0.090186 0.862573 0.585532 0.035 Uiso 1 1 calc R U . . .
H00N H 0.153634 0.925551 0.695427 0.035 Uiso 1 1 calc R U . . .
H00T H -0.032927 0.865220 0.674927 0.035 Uiso 1 1 calc R U . . .
C00U C 0.3716(3) 0.6439(2) 0.99765(18) 0.0280(5) Uani 1 1 d . . . . .
H00U H 0.420929 0.616530 1.064793 0.034 Uiso 1 1 calc R U . . .
C00V C 0.1790(4) 0.1527(2) 0.8244(2) 0.0380(7) Uani 1 1 d . . . . .
H00V H 0.233345 0.084356 0.857892 0.046 Uiso 1 1 calc R U . . .
C00W C 0.1700(4) 0.1428(3) 0.1029(2) 0.0387(7) Uani 1 1 d . . . . .
H00W H 0.254418 0.092439 0.074090 0.058 Uiso 1 1 calc R U . . .
H00X H 0.108029 0.191514 0.046799 0.058 Uiso 1 1 calc R U . . .
H00Y H 0.088018 0.092111 0.133602 0.058 Uiso 1 1 calc R U . . .
H00H H -0.089(3) 0.638(2) 0.423(2) 0.021(6) Uiso 1 1 d . . . . .
H00J H -0.127(4) 0.678(2) 0.541(2) 0.022(7) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S01 O002 1.4370(16) . ?
S01 O003 1.4344(17) . ?
S01 N005 1.6337(18) . ?
S01 C00D 1.760(2) . ?
N004 C007 1.392(3) . ?
N004 C00E 1.370(3) . ?
N004 C00T 1.453(3) . ?
N005 C008 1.474(3) . ?
N005 C00G 1.471(3) . ?
C006 H006 0.9500 . ?
C006 C00D 1.389(3) . ?
C006 C00I 1.386(3) . ?
C007 C009 1.368(3) . ?
C007 C00K 1.479(3) . ?
C008 H00A 0.9900 . ?
C008 H00B 0.9900 . ?
C008 C00K 1.511(3) . ?
C009 C00A 1.496(3) . ?
C009 C00B 1.433(3) . ?
C00A H00C 1.0000 . ?
C00A C00G 1.532(3) . ?
C00A C00J 1.520(3) . ?
C00B C00E 1.410(3) . ?
C00B C00P 1.399(3) . ?
C00C H00D 0.9500 . ?
C00C C00D 1.397(3) . ?
C00C C00L 1.390(4) . ?
C00E C00O 1.399(3) . ?
C00F H00F 0.9500 . ?
C00F C00J 1.386(3) . ?
C00F C00V 1.391(4) . ?
C00G H00E 0.9900 . ?
C00G H00G 0.9900 . ?
C00H C00I 1.391(3) . ?
C00H C00L 1.387(4) . ?
C00H C00W 1.505(3) . ?
C00I H00I 0.9500 . ?
C00J C00M 1.392(3) . ?
C00K C00N 1.329(3) . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9500 . ?
C00M C00S 1.389(3) . ?
C00N H00H 0.95(3) . ?
C00N H00J 0.98(3) . ?
C00O H00O 0.9500 . ?
C00O C00R 1.377(4) . ?
C00P H00P 0.9500 . ?
C00P C00U 1.388(3) . ?
C00Q H00Q 0.9500 . ?
C00Q C00S 1.382(5) . ?
C00Q C00V 1.375(5) . ?
C00R H00R 0.9500 . ?
C00R C00U 1.402(4) . ?
C00S H00S 0.9500 . ?
C00T H00K 0.9800 . ?
C00T H00N 0.9800 . ?
C00T H00T 0.9800 . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9800 . ?
C00W H00X 0.9800 . ?
C00W H00Y 0.9800 . ?

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
O002 S01 N005 106.31(9) . . ?
O002 S01 C00D 108.15(10) . . ?
O003 S01 O002 120.24(10) . . ?
O003 S01 N005 106.63(9) . . ?
O003 S01 C00D 107.94(10) . . ?
N005 S01 C00D 106.87(9) . . ?
C007 N004 C00T 127.20(19) . . ?
C00E N004 C007 108.49(18) . . ?
C00E N004 C00T 124.26(19) . . ?
C008 N005 S01 116.39(14) . . ?
C00G N005 S01 116.82(14) . . ?
C00G N005 C008 115.86(16) . . ?
C00D C006 H006 120.2 . . ?
C00I C006 H006 120.2 . . ?
C00I C006 C00D 119.5(2) . . ?
N004 C007 C00K 122.83(19) . . ?
C009 C007 N004 109.40(18) . . ?
C009 C007 C00K 127.70(19) . . ?
N005 C008 H00A 109.6 . . ?
N005 C008 H00B 109.6 . . ?
N005 C008 C00K 110.36(17) . . ?
H00A C008 H00B 108.1 . . ?
C00K C008 H00A 109.6 . . ?
C00K C008 H00B 109.6 . . ?
C007 C009 C00A 127.79(19) . . ?
C007 C009 C00B 107.11(18) . . ?
C00B C009 C00A 125.07(19) . . ?
C009 C00A H00C 107.8 . . ?
C009 C00A C00G 113.20(17) . . ?
C009 C00A C00J 112.42(17) . . ?
C00G C00A H00C 107.8 . . ?
C00J C00A H00C 107.8 . . ?
C00J C00A C00G 107.67(16) . . ?
C00E C00B C009 106.72(18) . . ?
C00P C00B C009 133.5(2) . . ?
C00P C00B C00E 119.8(2) . . ?
C00D C00C H00D 120.5 . . ?
C00L C00C H00D 120.5 . . ?
C00L C00C C00D 118.9(2) . . ?
C006 C00D S01 119.45(17) . . ?
C006 C00D C00C 120.3(2) . . ?
C00C C00D S01 120.16(18) . . ?
N004 C00E C00B 108.28(19) . . ?
N004 C00E C00O 130.0(2) . . ?
C00O C00E C00B 121.7(2) . . ?
C00J C00F H00F 119.8 . . ?
C00J C00F C00V 120.5(3) . . ?
C00V C00F H00F 119.8 . . ?
N005 C00G C00A 112.24(16) . . ?
N005 C00G H00E 109.2 . . ?
N005 C00G H00G 109.2 . . ?
C00A C00G H00E 109.2 . . ?
C00A C00G H00G 109.2 . . ?
H00E C00G H00G 107.9 . . ?
C00I C00H C00W 119.9(3) . . ?
C00L C00H C00I 118.3(2) . . ?
C00L C00H C00W 121.8(2) . . ?
C006 C00I C00H 121.3(2) . . ?
C006 C00I H00I 119.3 . . ?
C00H C00I H00I 119.3 . . ?
C00F C00J C00A 120.3(2) . . ?
C00F C00J C00M 119.0(2) . . ?
C00M C00J C00A 120.5(2) . . ?
C007 C00K C008 118.08(18) . . ?
C00N C00K C007 122.1(2) . . ?
C00N C00K C008 119.9(2) . . ?
C00C C00L H00L 119.2 . . ?
C00H C00L C00C 121.7(2) . . ?
C00H C00L H00L 119.2 . . ?
C00J C00M H00M 119.9 . . ?
C00S C00M C00J 120.1(2) . . ?
C00S C00M H00M 119.9 . . ?
C00K C00N H00H 122.4(16) . . ?
C00K C00N H00J 120.1(16) . . ?
H00H C00N H00J 117(2) . . ?
C00E C00O H00O 121.3 . . ?
C00R C00O C00E 117.4(2) . . ?
C00R C00O H00O 121.3 . . ?
C00B C00P H00P 120.9 . . ?
C00U C00P C00B 118.3(2) . . ?
C00U C00P H00P 120.9 . . ?
C00S C00Q H00Q 120.1 . . ?
C00V C00Q H00Q 120.1 . . ?
C00V C00Q C00S 119.8(2) . . ?
C00O C00R H00R 119.2 . . ?
C00O C00R C00U 121.7(2) . . ?
C00U C00R H00R 119.2 . . ?
C00M C00S H00S 119.8 . . ?
C00Q C00S C00M 120.3(3) . . ?
C00Q C00S H00S 119.8 . . ?
N004 C00T H00K 109.5 . . ?
N004 C00T H00N 109.5 . . ?
N004 C00T H00T 109.5 . . ?
H00K C00T H00N 109.5 . . ?
H00K C00T H00T 109.5 . . ?
H00N C00T H00T 109.5 . . ?
C00P C00U C00R 121.1(2) . . ?
C00P C00U H00U 119.5 . . ?
C00R C00U H00U 119.5 . . ?
C00F C00V H00V 119.9 . . ?
C00Q C00V C00F 120.2(3) . . ?
C00Q C00V H00V 119.9 . . ?
C00H C00W H00W 109.5 . . ?
C00H C00W H00X 109.5 . . ?
C00H C00W H00Y 109.5 . . ?
H00W C00W H00X 109.5 . . ?
H00W C00W H00Y 109.5 . . ?
H00X C00W H00Y 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
S01 N005 C008 C00K -174.50(14) . . . . ?
S01 N005 C00G C00A 118.76(16) . . . . ?
O002 S01 N005 C008 40.02(17) . . . . ?
O002 S01 N005 C00G -177.19(15) . . . . ?
O002 S01 C00D C006 160.29(16) . . . . ?
O002 S01 C00D C00C -23.7(2) . . . . ?
O003 S01 N005 C008 169.44(14) . . . . ?
O003 S01 N005 C00G -47.78(17) . . . . ?
O003 S01 C00D C006 28.75(19) . . . . ?
O003 S01 C00D C00C -155.25(17) . . . . ?
N004 C007 C009 C00A 178.43(19) . . . . ?
N004 C007 C009 C00B 0.4(2) . . . . ?
N004 C007 C00K C008 125.5(2) . . . . ?
N004 C007 C00K C00N -54.9(3) . . . . ?
N004 C00E C00O C00R 179.7(2) . . . . ?
N005 S01 C00D C006 -85.61(18) . . . . ?
N005 S01 C00D C00C 90.39(18) . . . . ?
N005 C008 C00K C007 39.4(2) . . . . ?
N005 C008 C00K C00N -140.2(2) . . . . ?
C007 N004 C00E C00B -0.4(2) . . . . ?
C007 N004 C00E C00O 180.0(2) . . . . ?
C007 C009 C00A C00G 11.1(3) . . . . ?
C007 C009 C00A C00J -111.2(2) . . . . ?
C007 C009 C00B C00E -0.6(2) . . . . ?
C007 C009 C00B C00P 179.0(2) . . . . ?
C008 N005 C00G C00A -98.3(2) . . . . ?
C009 C007 C00K C008 -57.9(3) . . . . ?
C009 C007 C00K C00N 121.8(2) . . . . ?
C009 C00A C00G N005 46.7(2) . . . . ?
C009 C00A C00J C00F -136.1(2) . . . . ?
C009 C00A C00J C00M 47.7(3) . . . . ?
C009 C00B C00E N004 0.6(2) . . . . ?
C009 C00B C00E C00O -179.7(2) . . . . ?
C009 C00B C00P C00U 179.7(2) . . . . ?
C00A C009 C00B C00E -178.71(19) . . . . ?
C00A C009 C00B C00P 0.9(4) . . . . ?
C00A C00J C00M C00S 177.0(2) . . . . ?
C00B C009 C00A C00G -171.21(19) . . . . ?
C00B C009 C00A C00J 66.5(3) . . . . ?
C00B C00E C00O C00R 0.1(3) . . . . ?
C00B C00P C00U C00R 0.1(3) . . . . ?
C00D S01 N005 C008 -75.32(16) . . . . ?
C00D S01 N005 C00G 67.47(17) . . . . ?
C00D C006 C00I C00H 0.4(3) . . . . ?
C00D C00C C00L C00H 0.3(3) . . . . ?
C00E N004 C007 C009 0.0(2) . . . . ?
C00E N004 C007 C00K 177.17(18) . . . . ?
C00E C00B C00P C00U -0.7(3) . . . . ?
C00E C00O C00R C00U -0.7(4) . . . . ?
C00F C00J C00M C00S 0.7(3) . . . . ?
C00G N005 C008 C00K 42.3(2) . . . . ?
C00G C00A C00J C00F 98.6(2) . . . . ?
C00G C00A C00J C00M -77.7(2) . . . . ?
C00I C006 C00D S01 174.53(16) . . . . ?
C00I C006 C00D C00C -1.5(3) . . . . ?
C00I C00H C00L C00C -1.3(3) . . . . ?
C00J C00A C00G N005 171.55(17) . . . . ?
C00J C00F C00V C00Q 0.8(4) . . . . ?
C00J C00M C00S C00Q -0.3(4) . . . . ?
C00K C007 C009 C00A 1.4(3) . . . . ?
C00K C007 C009 C00B -176.62(19) . . . . ?
C00L C00C C00D S01 -174.88(17) . . . . ?
C00L C00C C00D C006 1.1(3) . . . . ?
C00L C00H C00I C006 0.9(3) . . . . ?
C00O C00R C00U C00P 0.6(4) . . . . ?
C00P C00B C00E N004 -179.08(18) . . . . ?
C00P C00B C00E C00O 0.6(3) . . . . ?
C00S C00Q C00V C00F -0.4(4) . . . . ?
C00T N004 C007 C009 177.31(19) . . . . ?
C00T N004 C007 C00K -5.5(3) . . . . ?
C00T N004 C00E C00B -177.80(19) . . . . ?
C00T N004 C00E C00O 2.6(4) . . . . ?
C00V C00F C00J C00A -177.3(2) . . . . ?
C00V C00F C00J C00M -1.0(3) . . . . ?
C00V C00Q C00S C00M 0.1(4) . . . . ?
C00W C00H C00I C006 -179.9(2) . . . . ?
C00W C00H C00L C00C 179.5(2) . . . . ?

_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_21octa_o_0m
_database_code_depnum_ccdc_archive 'CCDC 2356346'
loop_
_audit_author_name
_audit_author_address
'Indresh Verma'
;IIT Kanpur
India
;
_audit_update_record             
;
2024-05-18 deposited with the CCDC.	2025-11-05 downloaded from the CCDC.
;
_audit_creation_date             2024-02-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C26 H23 N3 O4 S)'
_chemical_formula_sum            'C52 H46 N6 O8 S2'
_chemical_formula_weight         947.07
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.0673(4)
_cell_length_b                   11.2170(6)
_cell_length_c                   51.004(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4615.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.80
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6017
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1720 before and 0.0988 after correction.
The Ratio of minimum to maximum transmission is 0.8069.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1984
_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  0.0739
_diffrn_reflns_av_unetI/netI     0.1247
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_limit_l_min       -68
_diffrn_reflns_number            25335
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.403
_diffrn_reflns_theta_min         1.983
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.778
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                8657
_reflns_number_total             11508
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_coef       0.0042(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         11508
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1502
_refine_ls_R_factor_gt           0.1226
_refine_ls_restrained_S_all      1.075
_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)+32.2297P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2516
_refine_ls_wR_factor_ref         0.2659
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_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
2. Uiso/Uaniso restraints and constraints
Uanis(C01S) = Uanis(C01V) = Uanis(C01W) = Uanis(C01K)
Uanis(C01T) = Uanis(C01N) = Uanis(C01O) = Uanis(C01E) = Uanis(C00X) =
Uanis(C01I)
3.a Ternary CH refined with riding coordinates:
 C00Q(H00Q), C01B(H01D)
3.b Secondary CH2 refined with riding coordinates:
 C00B(H00A,H00B), C00K(H00C,H00D), C01S(H01K,H01P), C01U(H01S,H01U)
3.c Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00I(H00I), C00L(H00L), C00O(H00O), C00P(H00P), C00T(H00T),
 C00U(H00U), C00V(H00V), C00Y(H00Y), C00Z(H00Z), C010(H010), C012(H012),
 C013(H013), C016(H016), C017(H017), C019(H019), C01G(H01G), C01E(H01E),
 C01O(H01O), C01N(H01N), C01T(H01T), C01J(H01J), C01L(H01L), C01M(H01M),
 C01Q(H01Q), C01R(H01R)
3.d Fitted hexagon refined as free rotating group:
 C01I(C00X,C01E,C01O,C01N,C01T)
3.e X=CH2 refined with riding coordinates:
 C00W(H00E,H00G), C01W(H01V,H01W)
3.f Idealised Me refined as rotating group:
 C015(H01A,H01B,H01C), C01P(H01F,H01H,H01I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.5286(2) 0.83538(18) 0.26284(4) 0.0161(4) Uani 1 1 d . . . . .
S002 S 0.3742(6) 0.8038(4) 0.04655(6) 0.0752(15) Uani 1 1 d . . . . .
O003 O 0.5977(7) 0.7297(5) 0.27441(12) 0.0207(13) Uani 1 1 d . . . . .
O004 O 0.6237(8) 0.9059(6) 0.24467(11) 0.0219(13) Uani 1 1 d . . . . .
O005 O 0.5828(10) 1.1472(7) 0.14749(13) 0.0369(17) Uani 1 1 d . . . . .
N006 N 0.1048(8) 0.5504(6) 0.20153(13) 0.0152(14) Uani 1 1 d . . . . .
O007 O 0.3010(10) 1.2667(7) 0.34474(15) 0.041(2) Uani 1 1 d . . . . .
N008 N 0.3613(8) 0.7961(6) 0.24815(13) 0.0139(13) Uani 1 1 d . . . . .
C009 C 0.2160(9) 0.7325(7) 0.19728(16) 0.0138(15) Uani 1 1 d . . . . .
C00A C 0.1446(10) 0.6527(7) 0.21480(15) 0.0154(15) Uani 1 1 d . . . . .
C00B C 0.2732(10) 0.8878(7) 0.23218(15) 0.0146(16) Uani 1 1 d . . . . .
H00A H 0.326590 0.964363 0.234728 0.018 Uiso 1 1 calc R U . . .
H00B H 0.159857 0.894530 0.238351 0.018 Uiso 1 1 calc R U . . .
N00C N 0.4965(12) 1.1718(8) 0.12857(17) 0.038(2) Uani 1 1 d . . . . .
N00D N 0.3154(11) 1.1606(9) 0.34969(18) 0.038(2) Uani 1 1 d . . . . .
O00E O 0.2976(11) 1.1165(9) 0.37198(16) 0.052(2) Uani 1 1 d . . . . .
C00F C 0.2347(12) 1.0552(8) 0.18047(17) 0.0222(18) Uani 1 1 d . . . . .
H00F H 0.349459 1.062742 0.180654 0.027 Uiso 1 1 calc R U . . .
C00G C 0.2172(11) 0.6765(7) 0.17225(16) 0.0178(16) Uani 1 1 d . . . . .
C00H C 0.1473(11) 0.5622(7) 0.17539(16) 0.0166(16) Uani 1 1 d . . . . .
C00I C 0.4392(10) 1.0515(7) 0.28354(17) 0.0167(16) Uani 1 1 d . . . . .
H00I H 0.453580 1.081482 0.266697 0.020 Uiso 1 1 calc R U . . .
O00J O 0.4387(13) 1.2705(8) 0.12512(18) 0.062(3) Uani 1 1 d . . . . .
C00K C 0.2541(10) 0.7039(7) 0.26082(17) 0.0189(17) Uani 1 1 d . . . . .
H00C H 0.210081 0.734922 0.277146 0.023 Uiso 1 1 calc R U . . .
H00D H 0.319988 0.633858 0.264829 0.023 Uiso 1 1 calc R U . . .
C00L C 0.2777(10) 0.7106(8) 0.14733(16) 0.0181(17) Uani 1 1 d . . . . .
H00L H 0.324079 0.785589 0.144717 0.022 Uiso 1 1 calc R U . . .
C00M C 0.4698(12) 0.9307(8) 0.28871(17) 0.0218(17) Uani 1 1 d . . . . .
C00N C 0.1654(11) 0.9529(7) 0.18961(16) 0.0181(17) Uani 1 1 d . . . . .
C00O C 0.3941(12) 0.9602(8) 0.33407(18) 0.0254(19) Uani 1 1 d . . . . .
H00O H 0.379653 0.931353 0.351007 0.030 Uiso 1 1 calc R U . . .
C00P C 0.1401(12) 1.1486(8) 0.17088(18) 0.025(2) Uani 1 1 d . . . . .
H00P H 0.190429 1.217760 0.164738 0.031 Uiso 1 1 calc R U . . .
C00Q C 0.2716(11) 0.8581(7) 0.20275(16) 0.0181(17) Uani 1 1 d . . . . .
H00Q H 0.385087 0.866705 0.196154 0.022 Uiso 1 1 calc R U . . .
C00R C 0.1121(10) 0.6693(7) 0.24285(15) 0.0167(16) Uani 1 1 d . . . . .
C00S C 0.3653(12) 1.0796(8) 0.32807(18) 0.025(2) Uani 1 1 d . . . . .
C00T C 0.1284(12) 0.4829(8) 0.15465(17) 0.0234(19) Uani 1 1 d . . . . .
H00T H 0.076383 0.409623 0.156917 0.028 Uiso 1 1 calc R U . . .
C00U C -0.0063(10) 0.9396(8) 0.18948(17) 0.0204(18) Uani 1 1 d . . . . .
H00U H -0.055325 0.869527 0.195409 0.024 Uiso 1 1 calc R U . . .
C00V C 0.3873(11) 1.1262(8) 0.30363(18) 0.0240(19) Uani 1 1 d . . . . .
H00V H 0.367927 1.206624 0.300463 0.029 Uiso 1 1 calc R U . . .
C00W C -0.0402(11) 0.6502(8) 0.25304(17) 0.0222(18) Uani 1 1 d . . . . .
H00E H -0.126704 0.626096 0.242218 0.027 Uiso 1 1 calc R U . . .
H00G H -0.058548 0.661218 0.270881 0.027 Uiso 1 1 calc R U . . .
C00Y C -0.1030(14) 1.0336(9) 0.1802(2) 0.032(2) Uani 1 1 d . . . . .
H00Y H -0.217853 1.026993 0.180536 0.039 Uiso 1 1 calc R U . . .
C00Z C 0.4447(11) 0.8863(8) 0.31397(16) 0.0231(19) Uani 1 1 d . . . . .
H00Z H 0.462341 0.805824 0.317302 0.028 Uiso 1 1 calc R U . . .
C010 C 0.1903(11) 0.5176(8) 0.13041(17) 0.0220(18) Uani 1 1 d . . . . .
H010 H 0.181761 0.466109 0.116178 0.026 Uiso 1 1 calc R U . . .
N011 N 0.9070(14) 0.9090(13) 0.0828(2) 0.070(4) Uani 1 1 d . . . . .
C012 C -0.0304(14) 1.1370(8) 0.17062(19) 0.029(2) Uani 1 1 d . . . . .
H012 H -0.096177 1.198185 0.164040 0.035 Uiso 1 1 calc R U . . .
C013 C 0.5315(12) 0.9677(8) 0.11226(17) 0.0232(18) Uani 1 1 d . . . . .
H013 H 0.596085 0.950504 0.126890 0.028 Uiso 1 1 calc R U . . .
C014 C 0.4650(13) 1.0799(9) 0.10888(18) 0.027(2) Uani 1 1 d . . . . .
C015 C 0.0440(11) 0.4388(7) 0.21277(18) 0.0221(18) Uani 1 1 d . . . . .
H01A H 0.073869 0.435006 0.230969 0.033 Uiso 1 1 calc R U . . .
H01B H 0.092666 0.372732 0.203614 0.033 Uiso 1 1 calc R U . . .
H01C H -0.074422 0.435431 0.211105 0.033 Uiso 1 1 calc R U . . .
C016 C 0.2661(12) 0.6304(9) 0.12712(18) 0.027(2) Uani 1 1 d . . . . .
H016 H 0.309255 0.650654 0.110807 0.032 Uiso 1 1 calc R U . . .
C017 C 0.5014(13) 0.8826(10) 0.09390(18) 0.033(2) Uani 1 1 d . . . . .
H017 H 0.541969 0.805720 0.096248 0.040 Uiso 1 1 calc R U . . .
C018 C 0.7739(14) 0.9677(9) 0.0472(2) 0.035(3) Uani 1 1 d . . . . .
C019 C 0.3651(12) 1.1071(10) 0.08785(18) 0.030(2) Uani 1 1 d . . . . .
H019 H 0.314988 1.181561 0.086563 0.036 Uiso 1 1 calc R U . . .
O01A O 0.3269(18) 0.6974(10) 0.06029(18) 0.100(5) Uani 1 1 d . . . . .
C01B C 0.6722(13) 0.9766(9) 0.02282(19) 0.030(2) Uani 1 1 d . . . . .
H01D H 0.571698 1.021911 0.026985 0.036 Uiso 1 1 calc R U . . .
C01C C 0.4074(14) 0.9111(11) 0.07096(18) 0.036(3) Uani 1 1 d . . . . .
O01D O 0.2703(16) 0.8594(11) 0.02714(17) 0.090(4) Uani 1 1 d . . . . .
C01F C 0.7603(15) 1.0396(9) 0.0003(2) 0.035(3) Uani 1 1 d . . . . .
C01G C 0.9304(18) 1.0358(11) -0.0032(3) 0.054(4) Uani 1 1 d . . . . .
H01G H 0.995944 0.994439 0.008690 0.065 Uiso 1 1 calc R U . . .
N01H N 0.553(2) 0.7755(10) 0.0328(2) 0.094(6) Uani 1 1 d . . . . .
C01I C 0.9008(11) 1.0313(7) 0.08443(16) 0.0584(17) Uani 1 1 d G . . . .
C00X C 0.8187(10) 1.0709(8) 0.06211(13) 0.0584(17) Uani 1 1 d G . . . .
C01E C 0.7893(9) 1.1919(8) 0.05855(12) 0.0584(17) Uani 1 1 d G . . . .
H01E H 0.734352 1.218379 0.043613 0.070 Uiso 1 1 calc R U . . .
C01O C 0.8422(10) 1.2734(7) 0.07730(15) 0.0584(17) Uani 1 1 d G . . . .
H01O H 0.822631 1.354387 0.074908 0.070 Uiso 1 1 calc R U . . .
C01N C 0.9244(10) 1.2339(8) 0.09961(13) 0.0584(17) Uani 1 1 d G . . . .
H01N H 0.959820 1.288388 0.112157 0.070 Uiso 1 1 calc R U . . .
C01T C 0.9537(9) 1.1128(8) 0.10318(12) 0.0584(17) Uani 1 1 d G . . . .
H01T H 1.008731 1.086379 0.118112 0.070 Uiso 1 1 calc R U . . .
C01J C 0.3405(15) 1.0216(12) 0.0686(2) 0.044(3) Uani 1 1 d . . . . .
H01J H 0.277519 1.040182 0.053868 0.053 Uiso 1 1 calc R U . . .
C01K C 0.832(3) 0.8725(16) 0.0610(4) 0.110(5) Uani 1 1 d . . . . .
C01L C 0.6672(17) 1.1019(13) -0.0183(3) 0.057(4) Uani 1 1 d . . . . .
H01L H 0.552824 1.106709 -0.016258 0.068 Uiso 1 1 calc R U . . .
C01M C 1.004(2) 1.0923(12) -0.0242(3) 0.070(5) Uani 1 1 d . . . . .
H01M H 1.118542 1.091561 -0.025758 0.084 Uiso 1 1 calc R U . . .
C01P C 0.9782(17) 0.842(2) 0.1049(4) 0.137(11) Uani 1 1 d . . . . .
H01F H 1.082284 0.807716 0.099730 0.206 Uiso 1 1 calc R U . . .
H01H H 0.903395 0.779435 0.109998 0.206 Uiso 1 1 calc R U . . .
H01I H 0.995507 0.894672 0.119494 0.206 Uiso 1 1 calc R U . . .
C01Q C 0.9095(18) 1.1502(13) -0.0429(3) 0.062(4) Uani 1 1 d . . . . .
H01Q H 0.959656 1.184072 -0.057517 0.075 Uiso 1 1 calc R U . . .
C01R C 0.7414(19) 1.1570(15) -0.0396(3) 0.070(5) Uani 1 1 d . . . . .
H01R H 0.677025 1.198468 -0.051666 0.084 Uiso 1 1 calc R U . . .
C01S C 0.662(3) 0.6892(16) 0.0449(4) 0.110(5) Uani 1 1 d . . . . .
H01K H 0.686736 0.626273 0.032510 0.132 Uiso 1 1 calc R U . . .
H01P H 0.605987 0.653567 0.059856 0.132 Uiso 1 1 calc R U . . .
C01U C 0.618(3) 0.8535(13) 0.0118(3) 0.082(6) Uani 1 1 d . . . . .
H01S H 0.533382 0.864971 -0.001423 0.098 Uiso 1 1 calc R U . . .
H01U H 0.712526 0.815266 0.003516 0.098 Uiso 1 1 calc R U . . .
C01V C 0.819(3) 0.7457(17) 0.0538(4) 0.110(5) Uani 1 1 d . . . . .
C01W C 0.939(3) 0.6701(16) 0.0558(4) 0.110(5) Uani 1 1 d . . . . .
H01V H 1.041956 0.694666 0.062068 0.132 Uiso 1 1 calc R U . . .
H01W H 0.923093 0.591009 0.050920 0.132 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
S001 O003 1.437(6) . ?
S001 O004 1.440(6) . ?
S001 N008 1.606(7) . ?
S001 C00M 1.763(9) . ?
S002 O01A 1.436(10) . ?
S002 C01C 1.752(10) . ?
S002 O01D 1.439(12) . ?
S002 N01H 1.638(16) . ?
O005 N00C 1.221(11) . ?
N006 C00A 1.370(10) . ?
N006 C00H 1.383(10) . ?
N006 C015 1.461(11) . ?
O007 N00D 1.222(12) . ?
N008 C00B 1.492(10) . ?
N008 C00K 1.495(10) . ?
C009 C00A 1.390(11) . ?
C009 C00G 1.423(11) . ?
C009 C00Q 1.505(10) . ?
C00A C00R 1.466(10) . ?
C00B H00A 0.9700 . ?
C00B H00B 0.9700 . ?
C00B C00Q 1.537(11) . ?
N00C O00J 1.215(12) . ?
N00C C014 1.461(13) . ?
N00D O00E 1.248(12) . ?
N00D C00S 1.485(11) . ?
C00F H00F 0.9300 . ?
C00F C00N 1.359(12) . ?
C00F C00P 1.385(12) . ?
C00G C00H 1.409(11) . ?
C00G C00L 1.414(11) . ?
C00H C00T 1.391(12) . ?
C00I H00I 0.9300 . ?
C00I C00M 1.402(12) . ?
C00I C00V 1.388(12) . ?
C00K H00C 0.9700 . ?
C00K H00D 0.9700 . ?
C00K C00R 1.517(11) . ?
C00L H00L 0.9300 . ?
C00L C016 1.372(13) . ?
C00M C00Z 1.396(12) . ?
C00N C00Q 1.521(12) . ?
C00N C00U 1.394(12) . ?
C00O H00O 0.9300 . ?
C00O C00S 1.393(13) . ?
C00O C00Z 1.380(12) . ?
C00P H00P 0.9300 . ?
C00P C012 1.381(15) . ?
C00Q H00Q 0.9800 . ?
C00R C00W 1.352(11) . ?
C00S C00V 1.363(13) . ?
C00T H00T 0.9300 . ?
C00T C010 1.389(13) . ?
C00U H00U 0.9300 . ?
C00U C00Y 1.393(12) . ?
C00V H00V 0.9300 . ?
C00W H00E 0.9300 . ?
C00W H00G 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Y C012 1.390(14) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C010 C016 1.415(13) . ?
N011 C01I 1.376(16) . ?
N011 C01K 1.33(3) . ?
N011 C01P 1.473(16) . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C013 C014 1.380(13) . ?
C013 C017 1.359(13) . ?
C014 C019 1.376(13) . ?
C015 H01A 0.9600 . ?
C015 H01B 0.9600 . ?
C015 H01C 0.9600 . ?
C016 H016 0.9300 . ?
C017 H017 0.9300 . ?
C017 C01C 1.431(14) . ?
C018 C01B 1.495(16) . ?
C018 C00X 1.430(13) . ?
C018 C01K 1.364(19) . ?
C019 H019 0.9300 . ?
C019 C01J 1.388(16) . ?
C01B H01D 0.9800 . ?
C01B C01F 1.526(13) . ?
C01B C01U 1.553(16) . ?
C01C C01J 1.356(17) . ?
C01F C01G 1.385(17) . ?
C01F C01L 1.395(17) . ?
C01G H01G 0.9300 . ?
C01G C01M 1.375(15) . ?
N01H C01S 1.44(2) . ?
N01H C01U 1.478(15) . ?
C01I C00X 1.3900 . ?
C01I C01T 1.3900 . ?
C00X C01E 1.3900 . ?
C01E H01E 0.9300 . ?
C01E C01O 1.3900 . ?
C01O H01O 0.9300 . ?
C01O C01N 1.3900 . ?
C01N H01N 0.9300 . ?
C01N C01T 1.3900 . ?
C01T H01T 0.9300 . ?
C01J H01J 0.9300 . ?
C01K C01V 1.47(3) . ?
C01L H01L 0.9300 . ?
C01L C01R 1.388(17) . ?
C01M H01M 0.9300 . ?
C01M C01Q 1.382(19) . ?
C01P H01F 0.9600 . ?
C01P H01H 0.9600 . ?
C01P H01I 0.9600 . ?
C01Q H01Q 0.9300 . ?
C01Q C01R 1.37(2) . ?
C01R H01R 0.9300 . ?
C01S H01K 0.9700 . ?
C01S H01P 0.9700 . ?
C01S C01V 1.49(3) . ?
C01U H01S 0.9700 . ?
C01U H01U 0.9700 . ?
C01V C01W 1.29(2) . ?
C01W H01V 0.9300 . ?
C01W H01W 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
O003 S001 O004 120.7(4) . . ?
O003 S001 N008 106.9(4) . . ?
O003 S001 C00M 107.3(4) . . ?
O004 S001 N008 107.3(4) . . ?
O004 S001 C00M 107.0(4) . . ?
N008 S001 C00M 106.8(4) . . ?
O01A S002 C01C 105.4(5) . . ?
O01A S002 O01D 122.8(7) . . ?
O01A S002 N01H 106.4(8) . . ?
O01D S002 C01C 106.3(7) . . ?
O01D S002 N01H 107.6(7) . . ?
N01H S002 C01C 107.7(6) . . ?
C00A N006 C00H 109.8(7) . . ?
C00A N006 C015 127.0(7) . . ?
C00H N006 C015 122.9(7) . . ?
C00B N008 S001 117.8(5) . . ?
C00B N008 C00K 115.9(6) . . ?
C00K N008 S001 118.3(5) . . ?
C00A C009 C00G 107.2(7) . . ?
C00A C009 C00Q 127.4(7) . . ?
C00G C009 C00Q 125.3(7) . . ?
N006 C00A C009 108.6(7) . . ?
N006 C00A C00R 123.2(7) . . ?
C009 C00A C00R 128.3(7) . . ?
N008 C00B H00A 109.0 . . ?
N008 C00B H00B 109.0 . . ?
N008 C00B C00Q 112.8(7) . . ?
H00A C00B H00B 107.8 . . ?
C00Q C00B H00A 109.0 . . ?
C00Q C00B H00B 109.0 . . ?
O005 N00C C014 118.9(9) . . ?
O00J N00C O005 122.6(10) . . ?
O00J N00C C014 118.5(9) . . ?
O007 N00D O00E 124.3(9) . . ?
O007 N00D C00S 117.9(9) . . ?
O00E N00D C00S 117.7(9) . . ?
C00N C00F H00F 118.9 . . ?
C00N C00F C00P 122.2(9) . . ?
C00P C00F H00F 118.9 . . ?
C00H C00G C009 107.3(7) . . ?
C00H C00G C00L 119.1(8) . . ?
C00L C00G C009 133.5(8) . . ?
N006 C00H C00G 107.2(7) . . ?
N006 C00H C00T 130.1(8) . . ?
C00T C00H C00G 122.6(8) . . ?
C00M C00I H00I 120.1 . . ?
C00V C00I H00I 120.1 . . ?
C00V C00I C00M 119.9(8) . . ?
N008 C00K H00C 109.5 . . ?
N008 C00K H00D 109.5 . . ?
N008 C00K C00R 110.6(7) . . ?
H00C C00K H00D 108.1 . . ?
C00R C00K H00C 109.5 . . ?
C00R C00K H00D 109.5 . . ?
C00G C00L H00L 120.8 . . ?
C016 C00L C00G 118.3(8) . . ?
C016 C00L H00L 120.8 . . ?
C00I C00M S001 119.5(7) . . ?
C00Z C00M S001 120.9(7) . . ?
C00Z C00M C00I 119.5(8) . . ?
C00F C00N C00Q 120.6(8) . . ?
C00F C00N C00U 119.9(8) . . ?
C00U C00N C00Q 119.2(8) . . ?
C00S C00O H00O 121.2 . . ?
C00Z C00O H00O 121.2 . . ?
C00Z C00O C00S 117.6(9) . . ?
C00F C00P H00P 120.6 . . ?
C012 C00P C00F 118.7(9) . . ?
C012 C00P H00P 120.6 . . ?
C009 C00Q C00B 112.7(7) . . ?
C009 C00Q C00N 113.9(7) . . ?
C009 C00Q H00Q 107.8 . . ?
C00B C00Q H00Q 107.8 . . ?
C00N C00Q C00B 106.5(7) . . ?
C00N C00Q H00Q 107.8 . . ?
C00A C00R C00K 119.2(7) . . ?
C00W C00R C00A 121.2(8) . . ?
C00W C00R C00K 119.6(7) . . ?
C00O C00S N00D 118.1(9) . . ?
C00V C00S N00D 118.7(9) . . ?
C00V C00S C00O 123.2(8) . . ?
C00H C00T H00T 121.4 . . ?
C010 C00T C00H 117.3(8) . . ?
C010 C00T H00T 121.4 . . ?
C00N C00U H00U 120.8 . . ?
C00Y C00U C00N 118.5(9) . . ?
C00Y C00U H00U 120.8 . . ?
C00I C00V H00V 120.6 . . ?
C00S C00V C00I 118.9(8) . . ?
C00S C00V H00V 120.6 . . ?
C00R C00W H00E 120.0 . . ?
C00R C00W H00G 120.0 . . ?
H00E C00W H00G 120.0 . . ?
C00U C00Y H00Y 119.5 . . ?
C012 C00Y C00U 121.0(10) . . ?
C012 C00Y H00Y 119.5 . . ?
C00M C00Z H00Z 119.5 . . ?
C00O C00Z C00M 121.0(9) . . ?
C00O C00Z H00Z 119.5 . . ?
C00T C010 H010 119.6 . . ?
C00T C010 C016 120.8(8) . . ?
C016 C010 H010 119.6 . . ?
C01I N011 C01P 118.6(16) . . ?
C01K N011 C01I 109.9(11) . . ?
C01K N011 C01P 131.3(18) . . ?
C00P C012 C00Y 119.6(9) . . ?
C00P C012 H012 120.2 . . ?
C00Y C012 H012 120.2 . . ?
C014 C013 H013 120.5 . . ?
C017 C013 H013 120.5 . . ?
C017 C013 C014 119.0(9) . . ?
C013 C014 N00C 119.3(8) . . ?
C019 C014 N00C 118.8(9) . . ?
C019 C014 C013 121.8(9) . . ?
N006 C015 H01A 109.5 . . ?
N006 C015 H01B 109.5 . . ?
N006 C015 H01C 109.5 . . ?
H01A C015 H01B 109.5 . . ?
H01A C015 H01C 109.5 . . ?
H01B C015 H01C 109.5 . . ?
C00L C016 C010 121.8(8) . . ?
C00L C016 H016 119.1 . . ?
C010 C016 H016 119.1 . . ?
C013 C017 H017 120.0 . . ?
C013 C017 C01C 120.1(10) . . ?
C01C C017 H017 120.0 . . ?
C00X C018 C01B 121.8(9) . . ?
C01K C018 C01B 132.2(15) . . ?
C01K C018 C00X 105.8(15) . . ?
C014 C019 H019 120.6 . . ?
C014 C019 C01J 118.9(10) . . ?
C01J C019 H019 120.6 . . ?
C018 C01B H01D 108.0 . . ?
C018 C01B C01F 113.7(9) . . ?
C018 C01B C01U 113.3(10) . . ?
C01F C01B H01D 108.0 . . ?
C01F C01B C01U 105.7(8) . . ?
C01U C01B H01D 108.0 . . ?
C017 C01C S002 120.5(10) . . ?
C01J C01C S002 120.2(9) . . ?
C01J C01C C017 119.2(10) . . ?
C01G C01F C01B 123.0(10) . . ?
C01G C01F C01L 117.5(10) . . ?
C01L C01F C01B 119.5(11) . . ?
C01F C01G H01G 119.6 . . ?
C01M C01G C01F 120.8(13) . . ?
C01M C01G H01G 119.6 . . ?
C01S N01H S002 118.7(9) . . ?
C01S N01H C01U 119.5(16) . . ?
C01U N01H S002 120.5(14) . . ?
N011 C01I C00X 106.7(8) . . ?
N011 C01I C01T 133.3(8) . . ?
C00X C01I C01T 120.0 . . ?
C01I C00X C018 107.3(7) . . ?
C01E C00X C018 132.7(7) . . ?
C01E C00X C01I 120.0 . . ?
C00X C01E H01E 120.0 . . ?
C01O C01E C00X 120.0 . . ?
C01O C01E H01E 120.0 . . ?
C01E C01O H01O 120.0 . . ?
C01E C01O C01N 120.0 . . ?
C01N C01O H01O 120.0 . . ?
C01O C01N H01N 120.0 . . ?
C01T C01N C01O 120.0 . . ?
C01T C01N H01N 120.0 . . ?
C01I C01T H01T 120.0 . . ?
C01N C01T C01I 120.0 . . ?
C01N C01T H01T 120.0 . . ?
C019 C01J H01J 119.6 . . ?
C01C C01J C019 120.7(10) . . ?
C01C C01J H01J 119.6 . . ?
N011 C01K C018 110.3(17) . . ?
N011 C01K C01V 122.6(18) . . ?
C018 C01K C01V 127(2) . . ?
C01F C01L H01L 119.3 . . ?
C01R C01L C01F 121.5(13) . . ?
C01R C01L H01L 119.3 . . ?
C01G C01M H01M 119.5 . . ?
C01G C01M C01Q 121.1(15) . . ?
C01Q C01M H01M 119.5 . . ?
N011 C01P H01F 109.5 . . ?
N011 C01P H01H 109.5 . . ?
N011 C01P H01I 109.5 . . ?
H01F C01P H01H 109.5 . . ?
H01F C01P H01I 109.5 . . ?
H01H C01P H01I 109.5 . . ?
C01M C01Q H01Q 120.4 . . ?
C01R C01Q C01M 119.1(13) . . ?
C01R C01Q H01Q 120.4 . . ?
C01L C01R H01R 120.0 . . ?
C01Q C01R C01L 119.9(14) . . ?
C01Q C01R H01R 120.0 . . ?
N01H C01S H01K 109.4 . . ?
N01H C01S H01P 109.4 . . ?
N01H C01S C01V 111.2(15) . . ?
H01K C01S H01P 108.0 . . ?
C01V C01S H01K 109.4 . . ?
C01V C01S H01P 109.4 . . ?
C01B C01U H01S 109.4 . . ?
C01B C01U H01U 109.4 . . ?
N01H C01U C01B 111.4(10) . . ?
N01H C01U H01S 109.4 . . ?
N01H C01U H01U 109.4 . . ?
H01S C01U H01U 108.0 . . ?
C01K C01V C01S 123.3(19) . . ?
C01W C01V C01K 124(3) . . ?
C01W C01V C01S 113(2) . . ?
C01V C01W H01V 120.0 . . ?
C01V C01W H01W 120.0 . . ?
H01V C01W H01W 120.0 . . ?

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
S001 N008 C00B C00Q 114.7(6) . . . . ?
S001 N008 C00K C00R -174.1(5) . . . . ?
S001 C00M C00Z C00O -178.1(7) . . . . ?
S002 C01C C01J C019 179.6(8) . . . . ?
S002 N01H C01S C01V -116.5(13) . . . . ?
S002 N01H C01U C01B 70.6(18) . . . . ?
O003 S001 N008 C00B -174.1(5) . . . . ?
O003 S001 N008 C00K 38.1(7) . . . . ?
O003 S001 C00M C00I 163.4(7) . . . . ?
O003 S001 C00M C00Z -20.1(9) . . . . ?
O004 S001 N008 C00B -43.2(6) . . . . ?
O004 S001 N008 C00K 169.0(6) . . . . ?
O004 S001 C00M C00I 32.5(8) . . . . ?
O004 S001 C00M C00Z -150.9(8) . . . . ?
O005 N00C C014 C013 0.8(14) . . . . ?
O005 N00C C014 C019 178.8(9) . . . . ?
N006 C00A C00R C00K 125.3(9) . . . . ?
N006 C00A C00R C00W -52.2(12) . . . . ?
N006 C00H C00T C010 -177.2(9) . . . . ?
O007 N00D C00S C00O 175.2(9) . . . . ?
O007 N00D C00S C00V -2.2(14) . . . . ?
N008 S001 C00M C00I -82.2(8) . . . . ?
N008 S001 C00M C00Z 94.3(8) . . . . ?
N008 C00B C00Q C009 49.5(9) . . . . ?
N008 C00B C00Q C00N 175.1(6) . . . . ?
N008 C00K C00R C00A 41.9(10) . . . . ?
N008 C00K C00R C00W -140.5(8) . . . . ?
C009 C00A C00R C00K -55.3(12) . . . . ?
C009 C00A C00R C00W 127.1(10) . . . . ?
C009 C00G C00H N006 0.2(9) . . . . ?
C009 C00G C00H C00T 179.6(8) . . . . ?
C009 C00G C00L C016 176.4(9) . . . . ?
C00A N006 C00H C00G 0.3(9) . . . . ?
C00A N006 C00H C00T -179.1(9) . . . . ?
C00A C009 C00G C00H -0.7(9) . . . . ?
C00A C009 C00G C00L -177.6(9) . . . . ?
C00A C009 C00Q C00B 11.0(12) . . . . ?
C00A C009 C00Q C00N -110.5(9) . . . . ?
C00B N008 C00K C00R 37.5(9) . . . . ?
N00C C014 C019 C01J 177.4(9) . . . . ?
N00D C00S C00V C00I 178.0(8) . . . . ?
O00E N00D C00S C00O -1.8(14) . . . . ?
O00E N00D C00S C00V -179.2(9) . . . . ?
C00F C00N C00Q C009 -144.8(8) . . . . ?
C00F C00N C00Q C00B 90.3(9) . . . . ?
C00F C00N C00U C00Y -1.1(14) . . . . ?
C00F C00P C012 C00Y 0.9(15) . . . . ?
C00G C009 C00A N006 0.8(9) . . . . ?
C00G C009 C00A C00R -178.6(8) . . . . ?
C00G C009 C00Q C00B -173.7(8) . . . . ?
C00G C009 C00Q C00N 64.9(11) . . . . ?
C00G C00H C00T C010 3.6(13) . . . . ?
C00G C00L C016 C010 2.4(14) . . . . ?
C00H N006 C00A C009 -0.7(9) . . . . ?
C00H N006 C00A C00R 178.8(7) . . . . ?
C00H C00G C00L C016 -0.2(13) . . . . ?
C00H C00T C010 C016 -1.3(14) . . . . ?
C00I C00M C00Z C00O -1.6(14) . . . . ?
O00J N00C C014 C013 179.1(10) . . . . ?
O00J N00C C014 C019 -2.9(15) . . . . ?
C00K N008 C00B C00Q -96.8(8) . . . . ?
C00L C00G C00H N006 177.7(7) . . . . ?
C00L C00G C00H C00T -2.9(13) . . . . ?
C00M S001 N008 C00B 71.2(6) . . . . ?
C00M S001 N008 C00K -76.5(7) . . . . ?
C00M C00I C00V C00S -0.8(13) . . . . ?
C00N C00F C00P C012 0.0(14) . . . . ?
C00N C00U C00Y C012 2.0(14) . . . . ?
C00O C00S C00V C00I 0.7(14) . . . . ?
C00P C00F C00N C00Q -173.1(8) . . . . ?
C00P C00F C00N C00U 0.1(14) . . . . ?
C00Q C009 C00A N006 176.9(7) . . . . ?
C00Q C009 C00A C00R -2.6(14) . . . . ?
C00Q C009 C00G C00H -176.8(8) . . . . ?
C00Q C009 C00G C00L 6.3(15) . . . . ?
C00Q C00N C00U C00Y 172.3(8) . . . . ?
C00S C00O C00Z C00M 1.5(14) . . . . ?
C00T C010 C016 C00L -1.7(14) . . . . ?
C00U C00N C00Q C009 41.8(11) . . . . ?
C00U C00N C00Q C00B -83.0(9) . . . . ?
C00U C00Y C012 C00P -1.9(15) . . . . ?
C00V C00I C00M S001 177.8(7) . . . . ?
C00V C00I C00M C00Z 1.2(13) . . . . ?
C00Z C00O C00S N00D -178.3(9) . . . . ?
C00Z C00O C00S C00V -1.1(15) . . . . ?
N011 C01I C00X C018 0.7(7) . . . . ?
N011 C01I C00X C01E 178.3(8) . . . . ?
N011 C01I C01T C01N -177.7(11) . . . . ?
N011 C01K C01V C01S 133(2) . . . . ?
N011 C01K C01V C01W -44(3) . . . . ?
C013 C014 C019 C01J -4.6(15) . . . . ?
C013 C017 C01C S002 177.6(7) . . . . ?
C013 C017 C01C C01J -4.0(15) . . . . ?
C014 C013 C017 C01C 2.4(14) . . . . ?
C014 C019 C01J C01C 3.0(16) . . . . ?
C015 N006 C00A C009 172.9(7) . . . . ?
C015 N006 C00A C00R -7.6(13) . . . . ?
C015 N006 C00H C00G -173.6(7) . . . . ?
C015 N006 C00H C00T 7.0(14) . . . . ?
C017 C013 C014 N00C 179.8(9) . . . . ?
C017 C013 C014 C019 1.9(15) . . . . ?
C017 C01C C01J C019 1.2(16) . . . . ?
C018 C01B C01F C01G 31.0(15) . . . . ?
C018 C01B C01F C01L -150.7(11) . . . . ?
C018 C01B C01U N01H 46.2(19) . . . . ?
C018 C00X C01E C01O 176.8(9) . . . . ?
C018 C01K C01V C01S -48(3) . . . . ?
C018 C01K C01V C01W 136(2) . . . . ?
O01A S002 C01C C017 45.8(11) . . . . ?
O01A S002 C01C C01J -132.6(11) . . . . ?
O01A S002 N01H C01S -28.3(15) . . . . ?
O01A S002 N01H C01U 164.5(11) . . . . ?
C01B C018 C00X C01I 175.4(8) . . . . ?
C01B C018 C00X C01E -1.7(14) . . . . ?
C01B C018 C01K N011 -175.1(11) . . . . ?
C01B C018 C01K C01V 5(3) . . . . ?
C01B C01F C01G C01M 178.8(12) . . . . ?
C01B C01F C01L C01R -177.7(13) . . . . ?
C01C S002 N01H C01S 84.3(14) . . . . ?
C01C S002 N01H C01U -82.9(12) . . . . ?
O01D S002 C01C C017 177.5(8) . . . . ?
O01D S002 C01C C01J -0.9(11) . . . . ?
O01D S002 N01H C01S -161.6(14) . . . . ?
O01D S002 N01H C01U 31.3(12) . . . . ?
C01F C01B C01U N01H 171.4(14) . . . . ?
C01F C01G C01M C01Q -3(2) . . . . ?
C01F C01L C01R C01Q 0(3) . . . . ?
C01G C01F C01L C01R 1(2) . . . . ?
C01G C01M C01Q C01R 4(3) . . . . ?
N01H S002 C01C C017 -67.5(10) . . . . ?
N01H S002 C01C C01J 114.1(10) . . . . ?
N01H C01S C01V C01K 27(2) . . . . ?
N01H C01S C01V C01W -156.3(14) . . . . ?
C01I N011 C01K C018 0.1(18) . . . . ?
C01I N011 C01K C01V 180.0(15) . . . . ?
C01I C00X C01E C01O 0.0 . . . . ?
C00X C018 C01B C01F 66.9(12) . . . . ?
C00X C018 C01B C01U -172.4(10) . . . . ?
C00X C018 C01K N011 0.4(17) . . . . ?
C00X C018 C01K C01V -179.5(17) . . . . ?
C00X C01I C01T C01N 0.0 . . . . ?
C00X C01E C01O C01N 0.0 . . . . ?
C01E C01O C01N C01T 0.0 . . . . ?
C01O C01N C01T C01I 0.0 . . . . ?
C01T C01I C00X C018 -177.6(7) . . . . ?
C01T C01I C00X C01E 0.0 . . . . ?
C01K N011 C01I C00X -0.5(13) . . . . ?
C01K N011 C01I C01T 177.5(10) . . . . ?
C01K C018 C01B C01F -118.2(14) . . . . ?
C01K C018 C01B C01U 2.5(18) . . . . ?
C01K C018 C00X C01I -0.7(11) . . . . ?
C01K C018 C00X C01E -177.8(10) . . . . ?
C01L C01F C01G C01M 0(2) . . . . ?
C01M C01Q C01R C01L -3(3) . . . . ?
C01P N011 C01I C00X -176.0(9) . . . . ?
C01P N011 C01I C01T 2.0(15) . . . . ?
C01P N011 C01K C018 174.8(12) . . . . ?
C01P N011 C01K C01V -5(3) . . . . ?
C01S N01H C01U C01B -96.4(18) . . . . ?
C01U C01B C01F C01G -94.0(15) . . . . ?
C01U C01B C01F C01L 84.3(15) . . . . ?
C01U N01H C01S C01V 50.8(19) . . . . ?

_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_3auga_o_0m
_database_code_depnum_ccdc_archive 'CCDC 2356348'
loop_
_audit_author_name
_audit_author_address
'Indresh Verma'
;IIT Kanpur
India
;
_audit_update_record             
;
2024-05-18 deposited with the CCDC.	2025-11-05 downloaded from the CCDC.
;
_audit_creation_date             2024-02-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H25 Br N2 O5 S'
_chemical_formula_sum            'C26 H25 Br N2 O5 S'
_chemical_formula_weight         557.45
_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'
Br Br -0.2901 2.4595 '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                   11.1249(3)
_cell_length_b                   11.5136(3)
_cell_length_c                   11.9070(3)
_cell_angle_alpha                117.7280(10)
_cell_angle_beta                 107.0600(10)
_cell_angle_gamma                98.9580(10)
_cell_volume                     1211.21(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.712
_exptl_absorpt_coefficient_mu    1.824
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5496
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1265 before and 0.0546 after correction.
The Ratio of minimum to maximum transmission is 0.7370.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            33798
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.375
_diffrn_reflns_theta_min         2.040
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_target            Mo
_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                5474
_reflns_number_total             6052
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.857
_refine_diff_density_min         -1.294
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         6052
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.050
_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)+(0.0594P)²+1.5219P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1109
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C00H(H00H), C00L(H00L)
2.b Secondary CH2 refined with riding coordinates:
 C00J(H00A,H00D), C00O(H00E,H00F)
2.c Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00C(H00C), C00K(H00K), C00M(H00M), C00N(H00N), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00U(H00U), C00W(H00W), C00X(H00X), C00Y(H00Y)
2.d Idealised Me refined as rotating group:
 C00V(H00G,H00I,H00J), C00Z(H00O,H00S,H00T)
2.e Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_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
Br1 Br 1.08895(2) 0.70804(2) 0.72041(2) 0.02439(9) Uani 1 1 d . . . . .
S1 S 0.74431(6) 0.84476(6) 0.49021(6) 0.01829(12) Uani 1 1 d . . . . .
O5 O 0.57676(16) 0.60264(17) 0.70459(17) 0.0202(3) Uani 1 1 d . . . . .
O4 O 0.84201(18) 0.7909(2) 0.4498(2) 0.0266(4) Uani 1 1 d . . . . .
O1 O 0.43527(19) 0.8686(2) 0.7673(2) 0.0312(4) Uani 1 1 d . . . . .
O3 O 0.77117(19) 0.99298(18) 0.56490(19) 0.0272(4) Uani 1 1 d . . . . .
N2 N 0.7154(2) 0.7926(2) 0.5894(2) 0.0184(4) Uani 1 1 d . . . . .
N1 N 0.5718(2) 0.8474(2) 0.9345(2) 0.0218(4) Uani 1 1 d . . . . .
C009 C 0.8364(2) 0.5386(2) 0.6714(2) 0.0167(4) Uani 1 1 d . . . . .
C00A C 0.6962(2) 0.6669(2) 0.7726(2) 0.0158(4) Uani 1 1 d . . . . .
C00B C 1.0036(2) 0.4272(3) 0.6432(2) 0.0223(5) Uani 1 1 d . . . . .
H00B H 1.091316 0.433077 0.647894 0.027 Uiso 1 1 calc R U . . .
C00C C 0.7502(3) 0.4119(2) 0.6332(3) 0.0226(5) Uani 1 1 d . . . . .
H00C H 0.662835 0.405055 0.629763 0.027 Uiso 1 1 calc R U . . .
C00D C 0.9641(2) 0.5427(2) 0.6743(2) 0.0178(4) Uani 1 1 d . . . . .
C00E C 0.6940(2) 0.8357(2) 1.0032(2) 0.0196(4) Uani 1 1 d . . . . .
C00F C 0.7564(2) 0.7514(2) 0.9291(2) 0.0173(4) Uani 1 1 d . . . . .
C00G C 0.5920(2) 0.7674(2) 0.3406(2) 0.0179(4) Uani 1 1 d . . . . .
C00H C 0.7913(2) 0.6643(2) 0.7018(2) 0.0153(4) Uani 1 1 d . . . . .
H00H H 0.871976 0.751374 0.767196 0.018 Uiso 1 1 calc R U . . .
O2 O 0.7794(3) 1.0005(3) 0.8814(3) 0.0494(6) Uani 1 1 d . . . . .
H2 H 0.824743 1.004591 0.837166 0.074 Uiso 1 1 calc R U . . .
C00J C 0.7267(2) 0.6571(2) 0.5639(2) 0.0172(4) Uani 1 1 d . . . . .
H00A H 0.781530 0.629856 0.510289 0.021 Uiso 1 1 calc R U . . .
H00D H 0.636405 0.584359 0.507074 0.021 Uiso 1 1 calc R U . . .
C00K C 0.9148(3) 0.3028(3) 0.6051(3) 0.0257(5) Uani 1 1 d . . . . .
H00K H 0.941081 0.222962 0.582558 0.031 Uiso 1 1 calc R U . . .
C00L C 0.6572(2) 0.9072(2) 0.7919(2) 0.0191(4) Uani 1 1 d . . . . .
H00L H 0.686624 0.830156 0.793991 0.023 Uiso 1 1 calc R U . . .
C00M C 0.5102(3) 0.8456(2) 0.3341(2) 0.0216(5) Uani 1 1 d . . . . .
H00M H 0.540024 0.942084 0.404654 0.026 Uiso 1 1 calc R U . . .
C00N C 0.8773(2) 0.7475(3) 1.0035(2) 0.0210(4) Uani 1 1 d . . . . .
H00N H 0.922251 0.694167 0.954448 0.025 Uiso 1 1 calc R U . . .
C00O C 0.6094(2) 0.8297(3) 0.6341(2) 0.0210(5) Uani 1 1 d . . . . .
H00E H 0.532581 0.743304 0.589603 0.025 Uiso 1 1 calc R U . . .
H00F H 0.577915 0.889100 0.601735 0.025 Uiso 1 1 calc R U . . .
C00P C 0.7517(3) 0.9122(3) 1.1489(3) 0.0252(5) Uani 1 1 d . . . . .
H00P H 0.710301 0.970524 1.198936 0.030 Uiso 1 1 calc R U . . .
C00Q C 0.7892(3) 0.2953(3) 0.6000(3) 0.0269(5) Uani 1 1 d . . . . .
H00Q H 0.728344 0.210097 0.573752 0.032 Uiso 1 1 calc R U . . .
C00R C 0.3844(3) 0.7821(3) 0.2237(3) 0.0279(5) Uani 1 1 d . . . . .
H00R H 0.327371 0.834990 0.220424 0.033 Uiso 1 1 calc R U . . .
C00S C 0.5469(3) 0.8738(2) 0.8312(2) 0.0221(5) Uani 1 1 d . . . . .
C00T C 0.3408(3) 0.6417(3) 0.1178(3) 0.0301(6) Uani 1 1 d . . . . .
C00U C 0.5510(3) 0.6270(2) 0.2360(2) 0.0232(5) Uani 1 1 d . . . . .
H00U H 0.607296 0.573732 0.240610 0.028 Uiso 1 1 calc R U . . .
C00V C 0.4565(3) 0.7995(3) 0.9573(3) 0.0313(6) Uani 1 1 d . . . . .
H00G H 0.417641 0.697229 0.898348 0.047 Uiso 1 1 calc R U . . .
H00I H 0.389009 0.839402 0.933192 0.047 Uiso 1 1 calc R U . . .
H00J H 0.485584 0.829854 1.055714 0.047 Uiso 1 1 calc R U . . .
C00W C 0.4259(3) 0.5660(3) 0.1245(3) 0.0288(5) Uani 1 1 d . . . . .
H00W H 0.398007 0.470870 0.051393 0.035 Uiso 1 1 calc R U . . .
C00X C 0.8696(3) 0.9033(3) 1.2209(3) 0.0282(5) Uani 1 1 d . . . . .
H00X H 0.907417 0.953717 1.320099 0.034 Uiso 1 1 calc R U . . .
C00Y C 0.9323(3) 0.8208(3) 1.1483(3) 0.0258(5) Uani 1 1 d . . . . .
H00Y H 1.012718 0.814547 1.197754 0.031 Uiso 1 1 calc R U . . .
C00Z C 0.2036(3) 0.5754(4) -0.0002(4) 0.0499(9) Uani 1 1 d . . . . .
H00O H 0.135444 0.562343 0.033714 0.075 Uiso 1 1 calc R U . . .
H00S H 0.195799 0.484418 -0.075498 0.075 Uiso 1 1 calc R U . . .
H00T H 0.190118 0.636129 -0.035664 0.075 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
Br1 C00D 1.900(2) . ?
S1 O4 1.4273(18) . ?
S1 O3 1.4371(17) . ?
S1 N2 1.637(2) . ?
S1 C00G 1.766(2) . ?
O5 C00A 1.214(3) . ?
O1 C00S 1.227(3) . ?
N2 C00J 1.479(3) . ?
N2 C00O 1.473(3) . ?
N1 C00E 1.429(3) . ?
N1 C00S 1.363(3) . ?
N1 C00V 1.465(3) . ?
C009 C00C 1.395(3) . ?
C009 C00D 1.404(3) . ?
C009 C00H 1.524(3) . ?
C00A C00F 1.499(3) . ?
C00A C00H 1.530(3) . ?
C00B H00B 0.9500 . ?
C00B C00D 1.385(3) . ?
C00B C00K 1.388(4) . ?
C00C H00C 0.9500 . ?
C00C C00Q 1.391(3) . ?
C00E C00F 1.406(3) . ?
C00E C00P 1.395(3) . ?
C00F C00N 1.397(3) . ?
C00G C00M 1.388(3) . ?
C00G C00U 1.392(3) . ?
C00H H00H 1.0000 . ?
C00H C00J 1.543(3) . ?
O2 H2 0.8400 . ?
O2 C00L 1.330(4) . ?
C00J H00A 0.9900 . ?
C00J H00D 0.9900 . ?
C00K H00K 0.9500 . ?
C00K C00Q 1.368(4) . ?
C00L H00L 1.0000 . ?
C00L C00O 1.521(3) . ?
C00L C00S 1.493(3) . ?
C00M H00M 0.9500 . ?
C00M C00R 1.389(4) . ?
C00N H00N 0.9500 . ?
C00N C00Y 1.388(3) . ?
C00O H00E 0.9900 . ?
C00O H00F 0.9900 . ?
C00P H00P 0.9500 . ?
C00P C00X 1.389(4) . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00R C00T 1.392(4) . ?
C00T C00W 1.393(4) . ?
C00T C00Z 1.506(4) . ?
C00U H00U 0.9500 . ?
C00U C00W 1.392(4) . ?
C00V H00G 0.9800 . ?
C00V H00I 0.9800 . ?
C00V H00J 0.9800 . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00X C00Y 1.391(4) . ?
C00Y H00Y 0.9500 . ?
C00Z H00O 0.9800 . ?
C00Z H00S 0.9800 . ?
C00Z H00T 0.9800 . ?

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
O4 S1 O3 119.96(12) . . ?
O4 S1 N2 107.21(10) . . ?
O4 S1 C00G 109.20(11) . . ?
O3 S1 N2 106.43(11) . . ?
O3 S1 C00G 106.90(11) . . ?
N2 S1 C00G 106.38(11) . . ?
C00J N2 S1 118.97(15) . . ?
C00O N2 S1 115.45(15) . . ?
C00O N2 C00J 115.81(19) . . ?
C00E N1 C00V 116.4(2) . . ?
C00S N1 C00E 125.5(2) . . ?
C00S N1 C00V 116.9(2) . . ?
C00C C009 C00D 116.8(2) . . ?
C00C C009 C00H 121.4(2) . . ?
C00D C009 C00H 121.8(2) . . ?
O5 C00A C00F 121.4(2) . . ?
O5 C00A C00H 121.3(2) . . ?
C00F C00A C00H 117.36(19) . . ?
C00D C00B H00B 120.1 . . ?
C00D C00B C00K 119.8(2) . . ?
C00K C00B H00B 120.1 . . ?
C009 C00C H00C 119.2 . . ?
C00Q C00C C009 121.5(2) . . ?
C00Q C00C H00C 119.2 . . ?
C009 C00D Br1 120.77(16) . . ?
C00B C00D Br1 117.59(18) . . ?
C00B C00D C009 121.6(2) . . ?
C00F C00E N1 122.3(2) . . ?
C00P C00E N1 117.8(2) . . ?
C00P C00E C00F 120.0(2) . . ?
C00E C00F C00A 121.3(2) . . ?
C00N C00F C00A 119.7(2) . . ?
C00N C00F C00E 119.0(2) . . ?
C00M C00G S1 119.05(18) . . ?
C00M C00G C00U 120.8(2) . . ?
C00U C00G S1 119.99(18) . . ?
C009 C00H C00A 109.65(17) . . ?
C009 C00H H00H 108.5 . . ?
C009 C00H C00J 108.72(17) . . ?
C00A C00H H00H 108.5 . . ?
C00A C00H C00J 112.75(18) . . ?
C00J C00H H00H 108.5 . . ?
C00L O2 H2 109.5 . . ?
N2 C00J C00H 111.69(17) . . ?
N2 C00J H00A 109.3 . . ?
N2 C00J H00D 109.3 . . ?
C00H C00J H00A 109.3 . . ?
C00H C00J H00D 109.3 . . ?
H00A C00J H00D 107.9 . . ?
C00B C00K H00K 120.1 . . ?
C00Q C00K C00B 119.9(2) . . ?
C00Q C00K H00K 120.1 . . ?
O2 C00L H00L 91.4 . . ?
O2 C00L C00O 123.2(2) . . ?
O2 C00L C00S 125.1(2) . . ?
C00O C00L H00L 91.4 . . ?
C00S C00L H00L 91.4 . . ?
C00S C00L C00O 111.5(2) . . ?
C00G C00M H00M 120.2 . . ?
C00G C00M C00R 119.6(2) . . ?
C00R C00M H00M 120.2 . . ?
C00F C00N H00N 119.7 . . ?
C00Y C00N C00F 120.7(2) . . ?
C00Y C00N H00N 119.7 . . ?
N2 C00O C00L 112.45(19) . . ?
N2 C00O H00E 109.1 . . ?
N2 C00O H00F 109.1 . . ?
C00L C00O H00E 109.1 . . ?
C00L C00O H00F 109.1 . . ?
H00E C00O H00F 107.8 . . ?
C00E C00P H00P 119.9 . . ?
C00X C00P C00E 120.1(2) . . ?
C00X C00P H00P 119.9 . . ?
C00C C00Q H00Q 119.8 . . ?
C00K C00Q C00C 120.3(2) . . ?
C00K C00Q H00Q 119.8 . . ?
C00M C00R H00R 119.6 . . ?
C00M C00R C00T 120.8(2) . . ?
C00T C00R H00R 119.6 . . ?
O1 C00S N1 121.8(2) . . ?
O1 C00S C00L 118.7(2) . . ?
N1 C00S C00L 119.5(2) . . ?
C00R C00T C00W 118.7(2) . . ?
C00R C00T C00Z 119.6(3) . . ?
C00W C00T C00Z 121.7(3) . . ?
C00G C00U H00U 120.6 . . ?
C00G C00U C00W 118.8(2) . . ?
C00W C00U H00U 120.6 . . ?
N1 C00V H00G 109.5 . . ?
N1 C00V H00I 109.5 . . ?
N1 C00V H00J 109.5 . . ?
H00G C00V H00I 109.5 . . ?
H00G C00V H00J 109.5 . . ?
H00I C00V H00J 109.5 . . ?
C00T C00W H00W 119.3 . . ?
C00U C00W C00T 121.3(2) . . ?
C00U C00W H00W 119.3 . . ?
C00P C00X H00X 119.9 . . ?
C00P C00X C00Y 120.2(2) . . ?
C00Y C00X H00X 119.9 . . ?
C00N C00Y C00X 119.9(2) . . ?
C00N C00Y H00Y 120.0 . . ?
C00X C00Y H00Y 120.0 . . ?
C00T C00Z H00O 109.5 . . ?
C00T C00Z H00S 109.5 . . ?
C00T C00Z H00T 109.5 . . ?
H00O C00Z H00S 109.5 . . ?
H00O C00Z H00T 109.5 . . ?
H00S C00Z H00T 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
S1 N2 C00J C00H 140.97(17) . . . . ?
S1 N2 C00O C00L -126.13(18) . . . . ?
S1 C00G C00M C00R -173.64(19) . . . . ?
S1 C00G C00U C00W 175.16(19) . . . . ?
O5 C00A C00F C00E -42.4(3) . . . . ?
O5 C00A C00F C00N 138.0(2) . . . . ?
O5 C00A C00H C009 -86.7(2) . . . . ?
O5 C00A C00H C00J 34.6(3) . . . . ?
O4 S1 N2 C00J -31.3(2) . . . . ?
O4 S1 N2 C00O -175.87(16) . . . . ?
O4 S1 C00G C00M -146.23(19) . . . . ?
O4 S1 C00G C00U 38.4(2) . . . . ?
O3 S1 N2 C00J -160.85(17) . . . . ?
O3 S1 N2 C00O 54.60(19) . . . . ?
O3 S1 C00G C00M -15.0(2) . . . . ?
O3 S1 C00G C00U 169.54(19) . . . . ?
N2 S1 C00G C00M 98.4(2) . . . . ?
N2 S1 C00G C00U -77.0(2) . . . . ?
N1 C00E C00F C00A -1.0(3) . . . . ?
N1 C00E C00F C00N 178.6(2) . . . . ?
N1 C00E C00P C00X 179.2(2) . . . . ?
C009 C00C C00Q C00K 0.4(4) . . . . ?
C009 C00H C00J N2 -163.90(19) . . . . ?
C00A C00F C00N C00Y -177.6(2) . . . . ?
C00A C00H C00J N2 74.3(2) . . . . ?
C00B C00K C00Q C00C -0.1(4) . . . . ?
C00C C009 C00D Br1 178.53(17) . . . . ?
C00C C009 C00D C00B -1.1(3) . . . . ?
C00C C009 C00H C00A 35.4(3) . . . . ?
C00C C009 C00H C00J -88.3(3) . . . . ?
C00D C009 C00C C00Q 0.2(3) . . . . ?
C00D C009 C00H C00A -147.5(2) . . . . ?
C00D C009 C00H C00J 88.8(2) . . . . ?
C00D C00B C00K C00Q -0.8(4) . . . . ?
C00E N1 C00S O1 172.6(2) . . . . ?
C00E N1 C00S C00L -6.1(3) . . . . ?
C00E C00F C00N C00Y 2.8(3) . . . . ?
C00E C00P C00X C00Y 1.6(4) . . . . ?
C00F C00A C00H C009 93.1(2) . . . . ?
C00F C00A C00H C00J -145.60(19) . . . . ?
C00F C00E C00P C00X -1.2(4) . . . . ?
C00F C00N C00Y C00X -2.4(4) . . . . ?
C00G S1 N2 C00J 85.42(18) . . . . ?
C00G S1 N2 C00O -59.13(18) . . . . ?
C00G C00M C00R C00T -1.6(4) . . . . ?
C00G C00U C00W C00T -1.6(4) . . . . ?
C00H C009 C00C C00Q 177.5(2) . . . . ?
C00H C009 C00D Br1 1.3(3) . . . . ?
C00H C009 C00D C00B -178.4(2) . . . . ?
C00H C00A C00F C00E 137.9(2) . . . . ?
C00H C00A C00F C00N -41.8(3) . . . . ?
O2 C00L C00O N2 37.5(3) . . . . ?
O2 C00L C00S O1 132.5(3) . . . . ?
O2 C00L C00S N1 -48.7(3) . . . . ?
C00J N2 C00O C00L 88.2(2) . . . . ?
C00K C00B C00D Br1 -178.24(18) . . . . ?
C00K C00B C00D C009 1.4(3) . . . . ?
C00M C00G C00U C00W -0.2(4) . . . . ?
C00M C00R C00T C00W -0.1(4) . . . . ?
C00M C00R C00T C00Z 179.7(3) . . . . ?
C00O N2 C00J C00H -74.6(2) . . . . ?
C00O C00L C00S O1 -42.6(3) . . . . ?
C00O C00L C00S N1 136.2(2) . . . . ?
C00P C00E C00F C00A 179.4(2) . . . . ?
C00P C00E C00F C00N -1.0(3) . . . . ?
C00P C00X C00Y C00N 0.2(4) . . . . ?
C00R C00T C00W C00U 1.7(4) . . . . ?
C00S N1 C00E C00F -49.1(3) . . . . ?
C00S N1 C00E C00P 130.6(3) . . . . ?
C00S C00L C00O N2 -147.28(19) . . . . ?
C00U C00G C00M C00R 1.7(4) . . . . ?
C00V N1 C00E C00F 118.0(3) . . . . ?
C00V N1 C00E C00P -62.4(3) . . . . ?
C00V N1 C00S O1 5.6(3) . . . . ?
C00V N1 C00S C00L -173.1(2) . . . . ?
C00Z C00T C00W C00U -178.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
