# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_rkp_ns_py4_2315_0m
_database_code_depnum_ccdc_archive 'CCDC 2497628'
loop_
_audit_author_name
_audit_author_address
'Rajnish Budhwan'
;Indian Institute of Technology Roorkee
India
;
_audit_update_record             
;
2025-10-24 deposited with the CCDC.	2026-03-18 downloaded from the CCDC.
;
_audit_creation_date             2025-10-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H16 N6 O2 S, C2 H6 O S'
_chemical_formula_sum            'C21 H22 N6 O3 S2'
_chemical_formula_weight         470.56
_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      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                   8.725(2)
_cell_length_b                   9.713(2)
_cell_length_c                   13.679(3)
_cell_angle_alpha                98.871(9)
_cell_angle_beta                 93.284(9)
_cell_angle_gamma                110.537(8)
_cell_volume                     1064.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9695
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.49
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.884
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7045
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1118 before and 0.0592 after correction.
The Ratio of minimum to maximum transmission is 0.9451.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark orange'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.045
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            67161
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.656
_diffrn_reflns_theta_min         2.279
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                4012
_reflns_number_total             4419
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         4419
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      1.058
_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)+(0.0497P)²+0.4480P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0868
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Rotating group:
 N008(H00A)
2.b Ternary CH refined with riding coordinates:
 C00L(H00L)
2.c Secondary CH2 refined with riding coordinates:
 C00K(H00C,H00D), C00O(H00E,H00F)
2.d Aromatic/amide H refined with riding coordinates:
 N007(H007), C00M(H00M), C00N(H00N), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00U(H00U), C00V(H00V)
2.e Idealised Me refined as rotating group:
 C00T(H00G,H00H,H00I), C00W(H00J,H00K,H00O)
;
_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
S001 S 0.73095(4) 0.57423(3) 0.20716(2) 0.01567(10) Uani 1 1 d . . . . .
S002 S 0.85720(4) 0.09369(4) 0.76452(3) 0.01997(10) Uani 1 1 d . . . . .
O003 O 1.00801(11) 0.35417(10) 0.45040(7) 0.0170(2) Uani 1 1 d . . . . .
O004 O 0.69966(12) 0.02631(12) 0.69391(8) 0.0233(2) Uani 1 1 d . . . . .
O005 O 0.88723(12) 0.22868(12) 0.56216(8) 0.0234(2) Uani 1 1 d . . . . .
N006 N 0.45671(13) 0.27807(12) 0.47590(8) 0.0137(2) Uani 1 1 d . . . . .
N007 N 0.56973(13) 0.17335(13) 0.57525(8) 0.0160(2) Uani 1 1 d . . . . .
H007 H 0.644297 0.144793 0.602930 0.019 Uiso 1 1 calc R U . . .
N008 N 0.29608(14) 0.36231(13) 0.38018(9) 0.0174(2) Uani 1 1 d . . . . .
H00A H 0.236810 0.338530 0.429366 0.021 Uiso 1 1 d R U . . .
N009 N 0.42467(14) 0.51055(12) 0.23989(8) 0.0165(2) Uani 1 1 d . . . . .
N00A N 0.88114(13) 0.29791(12) 0.49201(8) 0.0150(2) Uani 1 1 d . . . . .
N00B N 0.84324(16) 0.12597(14) 0.11350(9) 0.0243(3) Uani 1 1 d . . . . .
C00C C 0.59686(15) 0.25496(14) 0.50467(9) 0.0132(2) Uani 1 1 d . . . . .
C00D C 0.57802(15) 0.41255(14) 0.34880(9) 0.0132(2) Uani 1 1 d . . . . .
C00E C 0.44413(15) 0.35308(14) 0.39959(9) 0.0132(2) Uani 1 1 d . . . . .
C00F C 0.73875(15) 0.31415(14) 0.45868(9) 0.0136(3) Uani 1 1 d . . . . .
C00G C 0.44731(17) 0.58800(14) 0.16203(10) 0.0166(3) Uani 1 1 d . . . . .
C00H C 0.56109(16) 0.49145(14) 0.27141(10) 0.0142(3) Uani 1 1 d . . . . .
C00I C 0.77738(16) 0.29796(14) 0.27937(9) 0.0136(2) Uani 1 1 d . . . . .
C00J C 0.60606(17) 0.63049(14) 0.13188(10) 0.0166(3) Uani 1 1 d . . . . .
C00K C 0.40229(16) 0.13583(15) 0.60222(10) 0.0160(3) Uani 1 1 d . . . . .
H00C H 0.402497 0.186539 0.670834 0.019 Uiso 1 1 calc R U . . .
H00D H 0.347131 0.026447 0.597202 0.019 Uiso 1 1 calc R U . . .
C00L C 0.74053(15) 0.38991(14) 0.37017(9) 0.0128(2) Uani 1 1 d . . . . .
H00L H 0.831222 0.490476 0.385978 0.015 Uiso 1 1 calc R U . . .
C00M C 0.66192(16) 0.15969(15) 0.23387(10) 0.0172(3) Uani 1 1 d . . . . .
H00M H 0.558594 0.120741 0.258365 0.021 Uiso 1 1 calc R U . . .
C00N C 0.92645(16) 0.34862(15) 0.23984(10) 0.0170(3) Uani 1 1 d . . . . .
H00N H 1.008760 0.442801 0.268496 0.020 Uiso 1 1 calc R U . . .
C00O C 0.31737(16) 0.19350(15) 0.52532(10) 0.0163(3) Uani 1 1 d . . . . .
H00E H 0.234768 0.109819 0.477415 0.020 Uiso 1 1 calc R U . . .
H00F H 0.263001 0.259124 0.558036 0.020 Uiso 1 1 calc R U . . .
C00P C 0.64254(18) 0.69849(15) 0.04898(10) 0.0198(3) Uani 1 1 d . . . . .
H00P H 0.749581 0.725237 0.028295 0.024 Uiso 1 1 calc R U . . .
C00Q C 0.32398(18) 0.62092(15) 0.11127(11) 0.0207(3) Uani 1 1 d . . . . .
H00Q H 0.217536 0.597081 0.132614 0.025 Uiso 1 1 calc R U . . .
C00R C 0.51745(19) 0.72576(15) -0.00225(11) 0.0227(3) Uani 1 1 d . . . . .
H00R H 0.538538 0.770142 -0.059692 0.027 Uiso 1 1 calc R U . . .
C00S C 0.36086(19) 0.68895(16) 0.02936(11) 0.0231(3) Uani 1 1 d . . . . .
H00S H 0.278148 0.711051 -0.006070 0.028 Uiso 1 1 calc R U . . .
C00T C 1.00458(17) 0.02980(16) 0.70601(11) 0.0206(3) Uani 1 1 d . . . . .
H00G H 0.959747 -0.079735 0.688911 0.031 Uiso 1 1 calc R U . . .
H00H H 1.106477 0.062899 0.751854 0.031 Uiso 1 1 calc R U . . .
H00I H 1.028218 0.071257 0.645236 0.031 Uiso 1 1 calc R U . . .
C00U C 0.69979(18) 0.07920(16) 0.15202(11) 0.0225(3) Uani 1 1 d . . . . .
H00U H 0.619134 -0.014847 0.121377 0.027 Uiso 1 1 calc R U . . .
C00V C 0.95305(18) 0.25982(17) 0.15819(10) 0.0218(3) Uani 1 1 d . . . . .
H00V H 1.055477 0.296041 0.132257 0.026 Uiso 1 1 calc R U . . .
C00W C 0.8242(2) -0.01662(19) 0.85984(11) 0.0277(3) Uani 1 1 d . . . . .
H00J H 0.749510 0.009499 0.903583 0.041 Uiso 1 1 calc R U . . .
H00K H 0.929768 0.003041 0.898966 0.041 Uiso 1 1 calc R U . . .
H00O H 0.775091 -0.122928 0.829299 0.041 Uiso 1 1 calc R U . . .
H00B H 0.291(2) 0.412(2) 0.3349(13) 0.023(4) 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
S001 C00H 1.7738(14) . ?
S001 C00J 1.7347(14) . ?
S002 O004 1.5075(11) . ?
S002 C00T 1.7900(15) . ?
S002 C00W 1.7856(16) . ?
O003 N00A 1.2616(14) . ?
O005 N00A 1.2626(15) . ?
N006 C00C 1.3658(16) . ?
N006 C00E 1.3820(16) . ?
N006 C00O 1.4747(16) . ?
N007 H007 0.8800 . ?
N007 C00C 1.3217(17) . ?
N007 C00K 1.4604(17) . ?
N008 H00A 0.8817 . ?
N008 C00E 1.3403(17) . ?
N008 H00B 0.852(18) . ?
N009 C00G 1.3805(17) . ?
N009 C00H 1.3259(17) . ?
N00A C00F 1.3679(17) . ?
N00B C00U 1.342(2) . ?
N00B C00V 1.340(2) . ?
C00C C00F 1.4001(18) . ?
C00D C00E 1.3873(18) . ?
C00D C00H 1.4287(18) . ?
C00D C00L 1.5282(17) . ?
C00F C00L 1.5089(17) . ?
C00G C00J 1.406(2) . ?
C00G C00Q 1.4024(19) . ?
C00I C00L 1.5326(17) . ?
C00I C00M 1.3882(19) . ?
C00I C00N 1.3927(18) . ?
C00J C00P 1.3959(19) . ?
C00K H00C 0.9900 . ?
C00K H00D 0.9900 . ?
C00K C00O 1.5339(18) . ?
C00L H00L 1.0000 . ?
C00M H00M 0.9500 . ?
C00M C00U 1.388(2) . ?
C00N H00N 0.9500 . ?
C00N C00V 1.385(2) . ?
C00O H00E 0.9900 . ?
C00O H00F 0.9900 . ?
C00P H00P 0.9500 . ?
C00P C00R 1.387(2) . ?
C00Q H00Q 0.9500 . ?
C00Q C00S 1.384(2) . ?
C00R H00R 0.9500 . ?
C00R C00S 1.398(2) . ?
C00S H00S 0.9500 . ?
C00T H00G 0.9800 . ?
C00T H00H 0.9800 . ?
C00T H00I 0.9800 . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9500 . ?
C00W H00J 0.9800 . ?
C00W H00K 0.9800 . ?
C00W H00O 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
C00J S001 C00H 89.76(7) . . ?
O004 S002 C00T 106.31(7) . . ?
O004 S002 C00W 104.77(7) . . ?
C00W S002 C00T 98.01(7) . . ?
C00C N006 C00E 123.24(11) . . ?
C00C N006 C00O 111.14(10) . . ?
C00E N006 C00O 124.97(11) . . ?
C00C N007 H007 123.7 . . ?
C00C N007 C00K 112.53(11) . . ?
C00K N007 H007 123.7 . . ?
H00A N008 H00B 132.6 . . ?
C00E N008 H00A 110.0 . . ?
C00E N008 H00B 114.4(12) . . ?
C00H N009 C00G 111.73(11) . . ?
O003 N00A O005 120.27(11) . . ?
O003 N00A C00F 118.07(11) . . ?
O005 N00A C00F 121.66(11) . . ?
C00V N00B C00U 116.13(12) . . ?
N006 C00C C00F 119.70(11) . . ?
N007 C00C N006 109.72(11) . . ?
N007 C00C C00F 130.57(12) . . ?
C00E C00D C00H 119.06(11) . . ?
C00E C00D C00L 121.77(11) . . ?
C00H C00D C00L 119.10(11) . . ?
N006 C00E C00D 120.67(11) . . ?
N008 C00E N006 115.01(11) . . ?
N008 C00E C00D 124.31(12) . . ?
N00A C00F C00C 119.24(11) . . ?
N00A C00F C00L 117.84(11) . . ?
C00C C00F C00L 122.86(11) . . ?
N009 C00G C00J 115.45(12) . . ?
N009 C00G C00Q 124.79(13) . . ?
C00Q C00G C00J 119.73(12) . . ?
N009 C00H S001 113.59(10) . . ?
N009 C00H C00D 125.85(12) . . ?
C00D C00H S001 120.55(10) . . ?
C00M C00I C00L 120.54(11) . . ?
C00M C00I C00N 117.67(12) . . ?
C00N C00I C00L 121.79(11) . . ?
C00G C00J S001 109.42(10) . . ?
C00P C00J S001 128.93(11) . . ?
C00P C00J C00G 121.52(12) . . ?
N007 C00K H00C 111.1 . . ?
N007 C00K H00D 111.1 . . ?
N007 C00K C00O 103.41(10) . . ?
H00C C00K H00D 109.0 . . ?
C00O C00K H00C 111.1 . . ?
C00O C00K H00D 111.1 . . ?
C00D C00L C00I 111.33(10) . . ?
C00D C00L H00L 108.2 . . ?
C00F C00L C00D 111.22(10) . . ?
C00F C00L C00I 109.47(10) . . ?
C00F C00L H00L 108.2 . . ?
C00I C00L H00L 108.2 . . ?
C00I C00M H00M 120.5 . . ?
C00I C00M C00U 118.97(13) . . ?
C00U C00M H00M 120.5 . . ?
C00I C00N H00N 120.5 . . ?
C00V C00N C00I 119.10(13) . . ?
C00V C00N H00N 120.5 . . ?
N006 C00O C00K 102.28(10) . . ?
N006 C00O H00E 111.3 . . ?
N006 C00O H00F 111.3 . . ?
C00K C00O H00E 111.3 . . ?
C00K C00O H00F 111.3 . . ?
H00E C00O H00F 109.2 . . ?
C00J C00P H00P 121.1 . . ?
C00R C00P C00J 117.86(13) . . ?
C00R C00P H00P 121.1 . . ?
C00G C00Q H00Q 120.8 . . ?
C00S C00Q C00G 118.50(14) . . ?
C00S C00Q H00Q 120.8 . . ?
C00P C00R H00R 119.5 . . ?
C00P C00R C00S 121.03(13) . . ?
C00S C00R H00R 119.5 . . ?
C00Q C00S C00R 121.28(13) . . ?
C00Q C00S H00S 119.4 . . ?
C00R C00S H00S 119.4 . . ?
S002 C00T H00G 109.5 . . ?
S002 C00T H00H 109.5 . . ?
S002 C00T H00I 109.5 . . ?
H00G C00T H00H 109.5 . . ?
H00G C00T H00I 109.5 . . ?
H00H C00T H00I 109.5 . . ?
N00B C00U C00M 124.09(13) . . ?
N00B C00U H00U 118.0 . . ?
C00M C00U H00U 118.0 . . ?
N00B C00V C00N 124.05(13) . . ?
N00B C00V H00V 118.0 . . ?
C00N C00V H00V 118.0 . . ?
S002 C00W H00J 109.5 . . ?
S002 C00W H00K 109.5 . . ?
S002 C00W H00O 109.5 . . ?
H00J C00W H00K 109.5 . . ?
H00J C00W H00O 109.5 . . ?
H00K C00W H00O 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
S001 C00J C00P C00R 176.67(10) . . . . ?
O003 N00A C00F C00C -178.94(11) . . . . ?
O003 N00A C00F C00L 3.74(17) . . . . ?
O005 N00A C00F C00C 1.20(18) . . . . ?
O005 N00A C00F C00L -176.13(11) . . . . ?
N006 C00C C00F N00A 176.19(11) . . . . ?
N006 C00C C00F C00L -6.62(19) . . . . ?
N007 C00C C00F N00A -4.7(2) . . . . ?
N007 C00C C00F C00L 172.47(12) . . . . ?
N007 C00K C00O N006 -9.03(13) . . . . ?
N009 C00G C00J S001 -1.59(15) . . . . ?
N009 C00G C00J C00P 174.70(12) . . . . ?
N009 C00G C00Q C00S -174.87(13) . . . . ?
N00A C00F C00L C00D -174.54(11) . . . . ?
N00A C00F C00L C00I 62.00(14) . . . . ?
C00C N006 C00E N008 178.58(12) . . . . ?
C00C N006 C00E C00D -1.38(19) . . . . ?
C00C N006 C00O C00K 9.11(14) . . . . ?
C00C N007 C00K C00O 6.78(14) . . . . ?
C00C C00F C00L C00D 8.24(17) . . . . ?
C00C C00F C00L C00I -115.22(13) . . . . ?
C00E N006 C00C N007 -176.55(11) . . . . ?
C00E N006 C00C C00F 2.72(18) . . . . ?
C00E N006 C00O C00K -179.92(11) . . . . ?
C00E C00D C00H S001 178.05(9) . . . . ?
C00E C00D C00H N009 -2.3(2) . . . . ?
C00E C00D C00L C00F -6.80(17) . . . . ?
C00E C00D C00L C00I 115.59(13) . . . . ?
C00G N009 C00H S001 1.54(14) . . . . ?
C00G N009 C00H C00D -178.16(12) . . . . ?
C00G C00J C00P C00R 1.17(19) . . . . ?
C00G C00Q C00S C00R -0.6(2) . . . . ?
C00H S001 C00J C00G 1.96(10) . . . . ?
C00H S001 C00J C00P -173.97(13) . . . . ?
C00H N009 C00G C00J 0.04(16) . . . . ?
C00H N009 C00G C00Q 177.90(12) . . . . ?
C00H C00D C00E N006 -179.00(11) . . . . ?
C00H C00D C00E N008 1.1(2) . . . . ?
C00H C00D C00L C00F 176.01(11) . . . . ?
C00H C00D C00L C00I -61.61(15) . . . . ?
C00I C00M C00U N00B 0.5(2) . . . . ?
C00I C00N C00V N00B 0.1(2) . . . . ?
C00J S001 C00H N009 -2.08(10) . . . . ?
C00J S001 C00H C00D 177.63(11) . . . . ?
C00J C00G C00Q C00S 2.9(2) . . . . ?
C00J C00P C00R C00S 1.2(2) . . . . ?
C00K N007 C00C N006 -1.19(15) . . . . ?
C00K N007 C00C C00F 179.64(13) . . . . ?
C00L C00D C00E N006 3.81(19) . . . . ?
C00L C00D C00E N008 -176.15(12) . . . . ?
C00L C00D C00H S001 -4.67(16) . . . . ?
C00L C00D C00H N009 175.00(12) . . . . ?
C00L C00I C00M C00U -179.73(11) . . . . ?
C00L C00I C00N C00V 179.45(11) . . . . ?
C00M C00I C00L C00D -53.59(15) . . . . ?
C00M C00I C00L C00F 69.80(15) . . . . ?
C00M C00I C00N C00V -0.26(18) . . . . ?
C00N C00I C00L C00D 126.71(13) . . . . ?
C00N C00I C00L C00F -109.90(13) . . . . ?
C00N C00I C00M C00U -0.02(18) . . . . ?
C00O N006 C00C N007 -5.40(15) . . . . ?
C00O N006 C00C C00F 173.87(11) . . . . ?
C00O N006 C00E N008 8.67(18) . . . . ?
C00O N006 C00E C00D -171.29(12) . . . . ?
C00P C00R C00S C00Q -1.5(2) . . . . ?
C00Q C00G C00J S001 -179.56(10) . . . . ?
C00Q C00G C00J C00P -3.3(2) . . . . ?
C00U N00B C00V C00N 0.4(2) . . . . ?
C00V N00B C00U C00M -0.7(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_rkp_ns_31_2000_0ma
_database_code_depnum_ccdc_archive 'CCDC 2498289'
loop_
_audit_author_name
_audit_author_address
'RAJNISH BUDHWAN'
;IIT Roorkee
India
;
_audit_update_record             
;
2025-10-27 deposited with the CCDC.	2026-03-18 downloaded from the CCDC.
;
_audit_creation_date             2025-10-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        RKP_NS_31_2000
_chemical_formula_moiety         '0.129(C28 H25 N5 O2 S)'
_chemical_formula_sum            'C3.61 H3.23 N0.65 O0.26 S0.13'
_chemical_formula_weight         63.95
_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      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                   8.499(3)
_cell_length_b                   15.707(6)
_cell_length_c                   18.184(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2427.4(17)
_cell_formula_units_Z            31
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.8405
_cell_measurement_theta_min      2.4346
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.1563
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1864 before and 0.1295 after correction.
The Ratio of minimum to maximum transmission is 0.2095.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.082
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1281
_diffrn_reflns_av_unetI/netI     0.1575
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37086
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.555
_diffrn_reflns_theta_min         2.240
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.888
_reflns_Friedel_fraction_full    0.980
_reflns_Friedel_fraction_max     0.932
_reflns_number_gt                7870
_reflns_number_total             13036
_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    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details 
;
 Flack x determined using 2278 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.18(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         13036
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1372
_refine_ls_R_factor_gt           0.0957
_refine_ls_restrained_S_all      0.989
_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)+(0.1331P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2258
_refine_ls_wR_factor_ref         0.2626
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Rotating group:
 N008(H00A,H00B), N(HA,HB)
1.b Ternary CH refined with riding coordinates:
 C00O(H00O), C00W(H00W)
1.c Secondary CH2 refined with riding coordinates:
 C00M(H00E,H00F), C00V(H00C,H00D), C016(H01J,H01K), C019(H01M,H01O), C01A(H01A,
 H01B), C01H(H01D,H01E), C01K(H01Y,H), C01O(H01H,H01I)
1.d Aromatic/amide H refined with riding coordinates:
 C00U(H00U), C010(H010), C011(H011), C014(H014), C015(H015), C017(H017),
 C018(H018), C01C(H01C), C01D(H01R), C01E(H01S), C01F(H01F), C01G(H01G),
 C01I(H01U), C01J(H01X), C01L(H01L), C01M(H01Z), C01N(H01N), C01P(H01P),
 C01Q(H01Q), C01S(H01), C01T(H01T), C01U(H1), C01V(H01V), C01W(H01W), C01X(H2),
 C01Y(H3), C01Z(H4), C020(H020)
;
_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
S001 S 0.0942(2) 0.57500(10) 0.78967(8) 0.0455(5) Uani 1 1 d . . . . .
S002 S 0.5942(2) 0.42539(10) 0.71042(9) 0.0462(5) Uani 1 1 d . . . . .
O003 O 0.0947(6) 0.4742(3) 1.0009(2) 0.0429(11) Uani 1 1 d . . . . .
O004 O -0.0136(6) 0.5365(3) 1.0944(2) 0.0443(11) Uani 1 1 d . . . . .
O005 O 0.4858(6) 0.4637(3) 0.4053(2) 0.0438(12) Uani 1 1 d . . . . .
O006 O 0.5943(6) 0.5263(3) 0.4996(3) 0.0453(12) Uani 1 1 d . . . . .
N007 N 0.0748(6) 0.5413(3) 1.0395(3) 0.0336(11) Uani 1 1 d . . . . .
N008 N 0.0365(7) 0.8322(3) 0.9145(3) 0.0432(14) Uani 1 1 d . . . . .
H00A H -0.036962 0.816442 0.883168 0.052 Uiso 1 1 d R U . . .
H00B H -0.006602 0.861532 0.950558 0.052 Uiso 1 1 d R U . . .
N009 N 0.6442(6) 0.2352(3) 0.4820(3) 0.0345(12) Uani 1 1 d . . . . .
N00A N 0.5260(7) 0.2631(3) 0.7125(3) 0.0386(12) Uani 1 1 d . . . . .
N N 0.5340(7) 0.1688(3) 0.5848(3) 0.0408(13) Uani 1 1 d . . . . .
HA H 0.591564 0.123170 0.575197 0.049 Uiso 1 1 d R U . . .
HB H 0.523251 0.173680 0.633089 0.049 Uiso 1 1 d R U . . .
N00C N 0.5754(6) 0.4594(3) 0.4604(3) 0.0352(12) Uani 1 1 d . . . . .
N00D N 0.0253(7) 0.7373(3) 0.7873(3) 0.0405(13) Uani 1 1 d . . . . .
N00E N 0.1287(6) 0.7014(3) 1.1326(3) 0.0360(12) Uani 1 1 d . . . . .
N00F N 0.1446(6) 0.7649(3) 1.0178(3) 0.0342(11) Uani 1 1 d . . . . .
C00G C 0.5872(7) 0.3219(4) 0.6694(3) 0.0350(14) Uani 1 1 d . . . . .
N00H N 0.6279(6) 0.2992(3) 0.3677(3) 0.0352(12) Uani 1 1 d . . . . .
C00I C 0.1363(7) 0.6923(4) 1.0593(3) 0.0317(12) Uani 1 1 d . . . . .
C00J C 0.6389(7) 0.3110(4) 0.5966(3) 0.0326(13) Uani 1 1 d . . . . .
C00K C 0.4770(8) 0.2966(4) 0.7803(3) 0.0407(15) Uani 1 1 d . . . . .
C00L C 0.1051(7) 0.7624(4) 0.9424(3) 0.0339(13) Uani 1 1 d . . . . .
C00M C 0.6825(8) 0.1547(4) 0.4450(3) 0.0406(15) Uani 1 1 d . . . . .
H00E H 0.671900 0.106588 0.479773 0.049 Uiso 1 1 calc R U . . .
H00F H 0.792218 0.156079 0.426726 0.049 Uiso 1 1 calc R U . . .
C00N C 0.9033(8) 0.3731(4) 0.5535(3) 0.0366(14) Uani 1 1 d . . . . .
C00O C 0.7227(7) 0.3813(4) 0.5548(3) 0.0324(13) Uani 1 1 d . . . . .
H00O H 0.697691 0.435929 0.580425 0.039 Uiso 1 1 calc R U . . .
C00P C 0.1395(7) 0.6900(4) 0.9032(3) 0.0325(13) Uani 1 1 d . . . . .
C00Q C 0.1495(7) 0.6146(4) 1.0191(3) 0.0328(13) Uani 1 1 d . . . . .
C00R C 0.6054(7) 0.2373(4) 0.5575(3) 0.0328(13) Uani 1 1 d . . . . .
C00S C 0.0852(7) 0.6780(4) 0.8299(3) 0.0330(13) Uani 1 1 d . . . . .
C00T C 0.4014(7) 0.6276(4) 0.9463(3) 0.0351(13) Uani 1 1 d . . . . .
C00U C 0.4902(9) 0.5870(5) 0.9999(4) 0.0471(17) Uani 1 1 d . . . . .
H00U H 0.438088 0.558432 1.038910 0.057 Uiso 1 1 calc R U . . .
C00V C 0.1818(8) 0.6339(4) 1.1841(3) 0.0392(14) Uani 1 1 d . . . . .
H00C H 0.284962 0.650458 1.204896 0.047 Uiso 1 1 calc R U . . .
H00D H 0.196981 0.580419 1.156148 0.047 Uiso 1 1 calc R U . . .
C00W C 0.2228(7) 0.6199(3) 0.9454(3) 0.0330(13) Uani 1 1 d . . . . .
H00W H 0.197679 0.565263 0.919685 0.040 Uiso 1 1 calc R U . . .
C00X C 0.5061(8) 0.3853(4) 0.7879(4) 0.0422(16) Uani 1 1 d . . . . .
C00Y C 0.0702(8) 0.6175(4) 1.2457(3) 0.0395(15) Uani 1 1 d . . . . .
C00Z C 0.6366(7) 0.3083(4) 0.4399(3) 0.0328(13) Uani 1 1 d . . . . .
C010 C -0.0868(8) 0.7495(5) 0.6622(4) 0.0480(17) Uani 1 1 d . . . . .
H010 H -0.103399 0.809150 0.666317 0.058 Uiso 1 1 calc R U . . .
C011 C 0.9912(9) 0.4129(5) 0.4997(4) 0.0498(17) Uani 1 1 d . . . . .
H011 H 0.938439 0.439706 0.459850 0.060 Uiso 1 1 calc R U . . .
C012 C -0.0208(7) 0.7035(4) 0.7197(3) 0.0373(14) Uani 1 1 d . . . . .
C013 C 0.6491(7) 0.3860(4) 0.4800(3) 0.0332(13) Uani 1 1 d . . . . .
C014 C 0.4126(9) 0.2514(5) 0.8382(4) 0.0499(18) Uani 1 1 d . . . . .
H014 H 0.396271 0.191758 0.834320 0.060 Uiso 1 1 calc R U . . .
C015 C 0.3726(10) 0.2939(6) 0.9014(4) 0.0561(19) Uani 1 1 d . . . . .
H015 H 0.328081 0.263141 0.941230 0.067 Uiso 1 1 calc R U . . .
C016 C 0.5944(9) 0.2170(4) 0.3298(3) 0.0463(17) Uani 1 1 d . . . . .
H01J H 0.683092 0.203460 0.296491 0.056 Uiso 1 1 calc R U . . .
H01K H 0.498795 0.223739 0.299248 0.056 Uiso 1 1 calc R U . . .
C017 C -0.0356(9) 0.5722(5) 0.6469(3) 0.0486(17) Uani 1 1 d . . . . .
H017 H -0.017017 0.512862 0.641661 0.058 Uiso 1 1 calc R U . . .
C018 C 0.4817(9) 0.6697(5) 0.8898(4) 0.0542(19) Uani 1 1 d . . . . .
H018 H 0.423864 0.698871 0.852879 0.065 Uiso 1 1 calc R U . . .
C019 C 0.5705(9) 0.1439(5) 0.3819(4) 0.0471(17) Uani 1 1 d . . . . .
H01M H 0.460720 0.143444 0.400135 0.057 Uiso 1 1 calc R U . . .
H01O H 0.591028 0.089278 0.356504 0.057 Uiso 1 1 calc R U . . .
C01A C 0.0933(9) 0.7829(4) 1.1709(4) 0.0453(17) Uani 1 1 d . . . . .
H01A H 0.180805 0.796614 1.204825 0.054 Uiso 1 1 calc R U . . .
H01B H -0.003315 0.775807 1.200651 0.054 Uiso 1 1 calc R U . . .
C01B C 0.0060(8) 0.6159(4) 0.7113(3) 0.0413(15) Uani 1 1 d . . . . .
C01C C -0.1278(11) 0.5893(6) 1.3649(4) 0.062(2) Uani 1 1 d . . . . .
H01C H -0.195390 0.579366 1.405611 0.075 Uiso 1 1 calc R U . . .
C01D C 0.9836(9) 0.3312(5) 0.6092(4) 0.0518(19) Uani 1 1 d . . . . .
H01R H 0.926210 0.301730 0.646107 0.062 Uiso 1 1 calc R U . . .
C01E C 0.6283(11) 0.3934(5) 0.1851(4) 0.058(2) Uani 1 1 d . . . . .
H01S H 0.738953 0.392099 0.177661 0.069 Uiso 1 1 calc R U . . .
C01F C -0.0921(9) 0.6121(5) 1.2361(4) 0.0520(18) Uani 1 1 d . . . . .
H01F H -0.135708 0.617924 1.188312 0.062 Uiso 1 1 calc R U . . .
C01G C -0.1275(9) 0.7063(6) 0.5988(4) 0.0535(19) Uani 1 1 d . . . . .
H01G H -0.172506 0.736804 0.558916 0.064 Uiso 1 1 calc R U . . .
C01H C 0.1804(8) 0.8455(4) 1.0553(3) 0.0401(15) Uani 1 1 d . . . . .
H01D H 0.168522 0.893630 1.020541 0.048 Uiso 1 1 calc R U . . .
H01E H 0.290300 0.844926 1.073294 0.048 Uiso 1 1 calc R U . . .
C01I C 0.3959(10) 0.3812(6) 0.9082(4) 0.058(2) Uani 1 1 d . . . . .
H01U H 0.365198 0.408869 0.952375 0.069 Uiso 1 1 calc R U . . .
C01J C 0.4620(10) 0.4282(5) 0.8527(4) 0.055(2) Uani 1 1 d . . . . .
H01X H 0.477694 0.487832 0.857869 0.066 Uiso 1 1 calc R U . . .
C01K C 0.6827(8) 0.3660(4) 0.3164(3) 0.0407(15) Uani 1 1 d . . . . .
H01Y H 0.786181 0.348978 0.296240 0.049 Uiso 1 1 calc R U . . .
H H 0.697823 0.419605 0.344206 0.049 Uiso 1 1 calc R U . . .
C01L C -0.1040(10) 0.6188(5) 0.5923(4) 0.055(2) Uani 1 1 d . . . . .
H01L H -0.136463 0.590821 0.548509 0.065 Uiso 1 1 calc R U . . .
C01M C 0.4077(9) 0.3881(5) 0.2639(4) 0.0522(19) Uani 1 1 d . . . . .
H01Z H 0.364156 0.382086 0.311695 0.063 Uiso 1 1 calc R U . . .
C01N C 0.6524(9) 0.5873(6) 0.9978(5) 0.058(2) Uani 1 1 d . . . . .
H01N H 0.710663 0.560092 1.035637 0.069 Uiso 1 1 calc R U . . .
C01O C 0.0706(9) 0.8560(4) 1.1178(4) 0.0467(17) Uani 1 1 d . . . . .
H01H H -0.039247 0.856661 1.099768 0.056 Uiso 1 1 calc R U . . .
H01I H 0.091499 0.910679 1.143109 0.056 Uiso 1 1 calc R U . . .
C01P C -0.1900(11) 0.5984(6) 1.2955(4) 0.059(2) Uani 1 1 d . . . . .
H01P H -0.300626 0.595325 1.288361 0.070 Uiso 1 1 calc R U . . .
C01Q C 0.6445(10) 0.6691(6) 0.8871(6) 0.069(2) Uani 1 1 d . . . . .
H01Q H 0.698437 0.697660 0.848585 0.082 Uiso 1 1 calc R U . . .
C01R C 0.5705(9) 0.3827(4) 0.2530(3) 0.0442(16) Uani 1 1 d . . . . .
C01S C 1.1514(9) 0.4147(6) 0.5020(5) 0.062(2) Uani 1 1 d . . . . .
H01 H 1.209222 0.443508 0.464910 0.075 Uiso 1 1 calc R U . . .
C01T C 0.7284(10) 0.6262(6) 0.9417(6) 0.070(2) Uani 1 1 d . . . . .
H01T H 0.840070 0.624368 0.939455 0.084 Uiso 1 1 calc R U . . .
C01U C 0.3106(11) 0.4023(5) 0.2033(4) 0.058(2) Uani 1 1 d . . . . .
H1 H 0.200007 0.405888 0.210252 0.070 Uiso 1 1 calc R U . . .
C01V C 0.0293(11) 0.5945(6) 1.3752(4) 0.067(3) Uani 1 1 d . . . . .
H01V H 0.071360 0.589676 1.423379 0.080 Uiso 1 1 calc R U . . .
C01W C 0.1282(11) 0.6067(6) 1.3170(4) 0.059(2) Uani 1 1 d . . . . .
H01W H 0.238609 0.607921 1.325197 0.071 Uiso 1 1 calc R U . . .
C01X C 0.5285(12) 0.4066(7) 0.1250(4) 0.074(3) Uani 1 1 d . . . . .
H2 H 0.571092 0.412321 0.076907 0.088 Uiso 1 1 calc R U . . .
C01Y C 0.3704(11) 0.4111(5) 0.1356(4) 0.063(2) Uani 1 1 d . . . . .
H3 H 0.302248 0.420523 0.094982 0.076 Uiso 1 1 calc R U . . .
C01Z C 1.1475(10) 0.3319(6) 0.6115(6) 0.069(3) Uani 1 1 d . . . . .
H4 H 1.201516 0.302961 0.649827 0.083 Uiso 1 1 calc R U . . .
C020 C 1.2292(10) 0.3739(6) 0.5592(5) 0.066(2) Uani 1 1 d . . . . .
H020 H 1.340776 0.375637 0.561461 0.080 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 C00S 1.777(6) . ?
S001 C01B 1.734(6) . ?
S002 C00G 1.789(6) . ?
S002 C00X 1.716(8) . ?
O003 N007 1.277(7) . ?
O004 N007 1.252(7) . ?
O005 N00C 1.261(6) . ?
O006 N00C 1.279(6) . ?
N007 C00Q 1.366(8) . ?
N008 H00A 0.8806 . ?
N008 H00B 0.8811 . ?
N008 C00L 1.341(8) . ?
N009 C00M 1.469(8) . ?
N009 C00R 1.412(8) . ?
N009 C00Z 1.381(7) . ?
N00A C00G 1.318(8) . ?
N00A C00K 1.403(8) . ?
N HA 0.8854 . ?
N HB 0.8856 . ?
N C00R 1.331(8) . ?
N00C C013 1.359(7) . ?
N00D C00S 1.313(7) . ?
N00D C012 1.396(7) . ?
N00E C00I 1.341(7) . ?
N00E C00V 1.485(7) . ?
N00E C01A 1.487(8) . ?
N00F C00I 1.369(7) . ?
N00F C00L 1.411(7) . ?
N00F C01H 1.470(7) . ?
C00G C00J 1.405(9) . ?
N00H C00Z 1.322(7) . ?
N00H C016 1.491(8) . ?
N00H C01K 1.479(8) . ?
C00I C00Q 1.428(8) . ?
C00J C00O 1.519(9) . ?
C00J C00R 1.388(8) . ?
C00K C00X 1.421(9) . ?
C00K C014 1.384(10) . ?
C00L C00P 1.374(8) . ?
C00M H00E 0.9900 . ?
C00M H00F 0.9900 . ?
C00M C019 1.500(8) . ?
C00N C00O 1.540(9) . ?
C00N C011 1.380(10) . ?
C00N C01D 1.387(8) . ?
C00O H00O 1.0000 . ?
C00O C013 1.500(7) . ?
C00P C00S 1.423(7) . ?
C00P C00W 1.517(7) . ?
C00Q C00W 1.480(9) . ?
C00T C00U 1.388(8) . ?
C00T C00W 1.523(9) . ?
C00T C018 1.398(10) . ?
C00U H00U 0.9500 . ?
C00U C01N 1.378(11) . ?
C00V H00C 0.9900 . ?
C00V H00D 0.9900 . ?
C00V C00Y 1.490(10) . ?
C00W H00W 1.0000 . ?
C00X C01J 1.408(10) . ?
C00Y C01F 1.393(10) . ?
C00Y C01W 1.398(8) . ?
C00Z C013 1.426(8) . ?
C010 H010 0.9500 . ?
C010 C012 1.390(9) . ?
C010 C01G 1.381(9) . ?
C011 H011 0.9500 . ?
C011 C01S 1.362(11) . ?
C012 C01B 1.402(9) . ?
C014 H014 0.9500 . ?
C014 C015 1.371(10) . ?
C015 H015 0.9500 . ?
C015 C01I 1.390(13) . ?
C016 H01J 0.9900 . ?
C016 H01K 0.9900 . ?
C016 C019 1.503(10) . ?
C017 H017 0.9500 . ?
C017 C01B 1.402(8) . ?
C017 C01L 1.365(10) . ?
C018 H018 0.9500 . ?
C018 C01Q 1.385(11) . ?
C019 H01M 0.9900 . ?
C019 H01O 0.9900 . ?
C01A H01A 0.9900 . ?
C01A H01B 0.9900 . ?
C01A C01O 1.512(9) . ?
C01C H01C 0.9500 . ?
C01C C01P 1.376(10) . ?
C01C C01V 1.351(13) . ?
C01D H01R 0.9500 . ?
C01D C01Z 1.394(11) . ?
C01E H01S 0.9500 . ?
C01E C01R 1.339(10) . ?
C01E C01X 1.399(10) . ?
C01F H01F 0.9500 . ?
C01F C01P 1.379(11) . ?
C01G H01G 0.9500 . ?
C01G C01L 1.394(12) . ?
C01H H01D 0.9900 . ?
C01H H01E 0.9900 . ?
C01H C01O 1.481(11) . ?
C01I H01U 0.9500 . ?
C01I C01J 1.371(12) . ?
C01J H01X 0.9500 . ?
C01K H01Y 0.9900 . ?
C01K H 0.9900 . ?
C01K C01R 1.519(8) . ?
C01L H01L 0.9500 . ?
C01M H01Z 0.9500 . ?
C01M C01R 1.400(11) . ?
C01M C01U 1.394(9) . ?
C01N H01N 0.9500 . ?
C01N C01T 1.354(13) . ?
C01O H01H 0.9900 . ?
C01O H01I 0.9900 . ?
C01P H01P 0.9500 . ?
C01Q H01Q 0.9500 . ?
C01Q C01T 1.395(13) . ?
C01S H01 0.9500 . ?
C01S C020 1.388(11) . ?
C01T H01T 0.9500 . ?
C01U H1 0.9500 . ?
C01U C01Y 1.339(12) . ?
C01V H01V 0.9500 . ?
C01V C01W 1.364(12) . ?
C01W H01W 0.9500 . ?
C01X H2 0.9500 . ?
C01X C01Y 1.360(14) . ?
C01Y H3 0.9500 . ?
C01Z H4 0.9500 . ?
C01Z C020 1.351(13) . ?
C020 H020 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C01B S001 C00S 89.0(3) . . ?
C00X S002 C00G 89.7(3) . . ?
O003 N007 C00Q 119.0(5) . . ?
O004 N007 O003 117.9(5) . . ?
O004 N007 C00Q 123.1(5) . . ?
H00A N008 H00B 109.5 . . ?
C00L N008 H00A 108.9 . . ?
C00L N008 H00B 109.1 . . ?
C00R N009 C00M 121.2(5) . . ?
C00Z N009 C00M 118.1(5) . . ?
C00Z N009 C00R 120.5(5) . . ?
C00G N00A C00K 112.1(5) . . ?
HA N HB 108.8 . . ?
C00R N HA 109.2 . . ?
C00R N HB 110.3 . . ?
O005 N00C O006 118.3(5) . . ?
O005 N00C C013 122.1(5) . . ?
O006 N00C C013 119.5(4) . . ?
C00S N00D C012 111.0(5) . . ?
C00I N00E C00V 122.4(5) . . ?
C00I N00E C01A 124.5(5) . . ?
C00V N00E C01A 112.4(4) . . ?
C00I N00F C00L 120.1(5) . . ?
C00I N00F C01H 118.1(5) . . ?
C00L N00F C01H 121.6(5) . . ?
N00A C00G S002 113.7(5) . . ?
N00A C00G C00J 126.7(5) . . ?
C00J C00G S002 119.6(5) . . ?
C00Z N00H C016 124.3(5) . . ?
C00Z N00H C01K 122.2(5) . . ?
C01K N00H C016 112.5(5) . . ?
N00E C00I N00F 117.5(5) . . ?
N00E C00I C00Q 127.2(5) . . ?
N00F C00I C00Q 115.1(5) . . ?
C00G C00J C00O 122.0(5) . . ?
C00R C00J C00G 121.4(6) . . ?
C00R C00J C00O 116.4(5) . . ?
N00A C00K C00X 113.7(6) . . ?
C014 C00K N00A 126.4(6) . . ?
C014 C00K C00X 119.8(6) . . ?
N008 C00L N00F 116.6(5) . . ?
N008 C00L C00P 124.9(5) . . ?
C00P C00L N00F 118.4(5) . . ?
N009 C00M H00E 110.1 . . ?
N009 C00M H00F 110.1 . . ?
N009 C00M C019 107.9(5) . . ?
H00E C00M H00F 108.4 . . ?
C019 C00M H00E 110.1 . . ?
C019 C00M H00F 110.1 . . ?
C011 C00N C00O 120.8(5) . . ?
C011 C00N C01D 117.8(7) . . ?
C01D C00N C00O 121.2(6) . . ?
C00J C00O C00N 114.5(5) . . ?
C00J C00O H00O 106.9 . . ?
C00N C00O H00O 106.9 . . ?
C013 C00O C00J 107.2(4) . . ?
C013 C00O C00N 114.0(5) . . ?
C013 C00O H00O 106.9 . . ?
C00L C00P C00S 121.7(5) . . ?
C00L C00P C00W 115.9(5) . . ?
C00S C00P C00W 122.0(5) . . ?
N007 C00Q C00I 123.0(6) . . ?
N007 C00Q C00W 119.2(5) . . ?
C00I C00Q C00W 116.7(5) . . ?
N C00R N009 116.8(5) . . ?
N C00R C00J 125.1(6) . . ?
C00J C00R N009 118.1(5) . . ?
N00D C00S S001 114.8(4) . . ?
N00D C00S C00P 125.7(5) . . ?
C00P C00S S001 119.4(4) . . ?
C00U C00T C00W 120.8(6) . . ?
C00U C00T C018 117.8(6) . . ?
C018 C00T C00W 121.1(5) . . ?
C00T C00U H00U 119.2 . . ?
C01N C00U C00T 121.5(7) . . ?
C01N C00U H00U 119.2 . . ?
N00E C00V H00C 108.8 . . ?
N00E C00V H00D 108.8 . . ?
N00E C00V C00Y 113.9(5) . . ?
H00C C00V H00D 107.7 . . ?
C00Y C00V H00C 108.8 . . ?
C00Y C00V H00D 108.8 . . ?
C00P C00W C00T 114.3(5) . . ?
C00P C00W H00W 106.6 . . ?
C00Q C00W C00P 107.6(5) . . ?
C00Q C00W C00T 114.5(5) . . ?
C00Q C00W H00W 106.6 . . ?
C00T C00W H00W 106.6 . . ?
C00K C00X S002 110.8(5) . . ?
C01J C00X S002 128.9(6) . . ?
C01J C00X C00K 120.3(7) . . ?
C01F C00Y C00V 123.2(5) . . ?
C01F C00Y C01W 117.2(7) . . ?
C01W C00Y C00V 119.6(6) . . ?
N009 C00Z C013 115.2(5) . . ?
N00H C00Z N009 117.6(5) . . ?
N00H C00Z C013 127.1(5) . . ?
C012 C010 H010 120.9 . . ?
C01G C010 H010 120.9 . . ?
C01G C010 C012 118.2(7) . . ?
C00N C011 H011 119.1 . . ?
C01S C011 C00N 121.8(7) . . ?
C01S C011 H011 119.1 . . ?
N00D C012 C01B 115.1(5) . . ?
C010 C012 N00D 125.3(6) . . ?
C010 C012 C01B 119.6(6) . . ?
N00C C013 C00O 118.2(5) . . ?
N00C C013 C00Z 124.0(5) . . ?
C00Z C013 C00O 116.8(5) . . ?
C00K C014 H014 120.5 . . ?
C015 C014 C00K 119.1(7) . . ?
C015 C014 H014 120.5 . . ?
C014 C015 H015 119.3 . . ?
C014 C015 C01I 121.3(8) . . ?
C01I C015 H015 119.3 . . ?
N00H C016 H01J 108.9 . . ?
N00H C016 H01K 108.9 . . ?
N00H C016 C019 113.3(5) . . ?
H01J C016 H01K 107.7 . . ?
C019 C016 H01J 108.9 . . ?
C019 C016 H01K 108.9 . . ?
C01B C017 H017 121.5 . . ?
C01L C017 H017 121.5 . . ?
C01L C017 C01B 116.9(7) . . ?
C00T C018 H018 119.7 . . ?
C01Q C018 C00T 120.7(7) . . ?
C01Q C018 H018 119.7 . . ?
C00M C019 C016 108.0(5) . . ?
C00M C019 H01M 110.1 . . ?
C00M C019 H01O 110.1 . . ?
C016 C019 H01M 110.1 . . ?
C016 C019 H01O 110.1 . . ?
H01M C019 H01O 108.4 . . ?
N00E C01A H01A 109.1 . . ?
N00E C01A H01B 109.1 . . ?
N00E C01A C01O 112.4(5) . . ?
H01A C01A H01B 107.9 . . ?
C01O C01A H01A 109.1 . . ?
C01O C01A H01B 109.1 . . ?
C012 C01B S001 110.1(4) . . ?
C017 C01B S001 127.8(6) . . ?
C017 C01B C012 122.0(6) . . ?
C01P C01C H01C 120.0 . . ?
C01V C01C H01C 120.0 . . ?
C01V C01C C01P 120.0(7) . . ?
C00N C01D H01R 119.7 . . ?
C00N C01D C01Z 120.7(8) . . ?
C01Z C01D H01R 119.7 . . ?
C01R C01E H01S 119.4 . . ?
C01R C01E C01X 121.1(9) . . ?
C01X C01E H01S 119.4 . . ?
C00Y C01F H01F 119.7 . . ?
C01P C01F C00Y 120.7(6) . . ?
C01P C01F H01F 119.7 . . ?
C010 C01G H01G 119.3 . . ?
C010 C01G C01L 121.3(7) . . ?
C01L C01G H01G 119.3 . . ?
N00F C01H H01D 109.9 . . ?
N00F C01H H01E 109.9 . . ?
N00F C01H C01O 108.8(6) . . ?
H01D C01H H01E 108.3 . . ?
C01O C01H H01D 109.9 . . ?
C01O C01H H01E 109.9 . . ?
C015 C01I H01U 119.2 . . ?
C01J C01I C015 121.6(7) . . ?
C01J C01I H01U 119.2 . . ?
C00X C01J H01X 121.1 . . ?
C01I C01J C00X 117.8(8) . . ?
C01I C01J H01X 121.1 . . ?
N00H C01K H01Y 108.8 . . ?
N00H C01K H 108.8 . . ?
N00H C01K C01R 113.8(5) . . ?
H01Y C01K H 107.7 . . ?
C01R C01K H01Y 108.8 . . ?
C01R C01K H 108.8 . . ?
C017 C01L C01G 121.9(6) . . ?
C017 C01L H01L 119.1 . . ?
C01G C01L H01L 119.1 . . ?
C01R C01M H01Z 120.5 . . ?
C01U C01M H01Z 120.5 . . ?
C01U C01M C01R 118.9(7) . . ?
C00U C01N H01N 120.0 . . ?
C01T C01N C00U 120.0(7) . . ?
C01T C01N H01N 120.0 . . ?
C01A C01O H01H 109.9 . . ?
C01A C01O H01I 109.9 . . ?
C01H C01O C01A 109.0(6) . . ?
C01H C01O H01H 109.9 . . ?
C01H C01O H01I 109.9 . . ?
H01H C01O H01I 108.3 . . ?
C01C C01P C01F 120.1(8) . . ?
C01C C01P H01P 119.9 . . ?
C01F C01P H01P 119.9 . . ?
C018 C01Q H01Q 120.4 . . ?
C018 C01Q C01T 119.3(9) . . ?
C01T C01Q H01Q 120.4 . . ?
C01E C01R C01K 119.4(7) . . ?
C01E C01R C01M 119.0(6) . . ?
C01M C01R C01K 121.6(6) . . ?
C011 C01S H01 120.3 . . ?
C011 C01S C020 119.3(8) . . ?
C020 C01S H01 120.3 . . ?
C01N C01T C01Q 120.6(8) . . ?
C01N C01T H01T 119.7 . . ?
C01Q C01T H01T 119.7 . . ?
C01M C01U H1 119.4 . . ?
C01Y C01U C01M 121.2(8) . . ?
C01Y C01U H1 119.4 . . ?
C01C C01V H01V 119.6 . . ?
C01C C01V C01W 120.7(7) . . ?
C01W C01V H01V 119.6 . . ?
C00Y C01W H01W 119.4 . . ?
C01V C01W C00Y 121.2(8) . . ?
C01V C01W H01W 119.4 . . ?
C01E C01X H2 120.1 . . ?
C01Y C01X C01E 119.7(8) . . ?
C01Y C01X H2 120.1 . . ?
C01U C01Y C01X 120.0(7) . . ?
C01U C01Y H3 120.0 . . ?
C01X C01Y H3 120.0 . . ?
C01D C01Z H4 120.1 . . ?
C020 C01Z C01D 119.7(7) . . ?
C020 C01Z H4 120.1 . . ?
C01S C020 H020 119.7 . . ?
C01Z C020 C01S 120.5(8) . . ?
C01Z C020 H020 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S002 C00G C00J C00O 9.0(7) . . . . ?
S002 C00G C00J C00R -166.1(4) . . . . ?
S002 C00X C01J C01I -178.5(6) . . . . ?
O003 N007 C00Q C00I -179.1(5) . . . . ?
O003 N007 C00Q C00W 13.0(7) . . . . ?
O004 N007 C00Q C00I 1.2(8) . . . . ?
O004 N007 C00Q C00W -166.7(5) . . . . ?
O005 N00C C013 C00O -166.2(6) . . . . ?
O005 N00C C013 C00Z 1.8(10) . . . . ?
O006 N00C C013 C00O 12.4(9) . . . . ?
O006 N00C C013 C00Z -179.6(6) . . . . ?
N007 C00Q C00W C00P 117.5(5) . . . . ?
N007 C00Q C00W C00T -114.2(6) . . . . ?
N008 C00L C00P C00S -8.7(10) . . . . ?
N008 C00L C00P C00W 177.8(6) . . . . ?
N009 C00M C019 C016 61.4(7) . . . . ?
N009 C00Z C013 N00C -147.6(6) . . . . ?
N009 C00Z C013 C00O 20.6(8) . . . . ?
N00A C00G C00J C00O -173.7(6) . . . . ?
N00A C00G C00J C00R 11.2(9) . . . . ?
N00A C00K C00X S002 -0.1(7) . . . . ?
N00A C00K C00X C01J 179.4(6) . . . . ?
N00A C00K C014 C015 179.2(6) . . . . ?
N00D C012 C01B S001 -1.0(8) . . . . ?
N00D C012 C01B C017 179.1(6) . . . . ?
N00E C00I C00Q N007 37.4(9) . . . . ?
N00E C00I C00Q C00W -154.4(6) . . . . ?
N00E C00V C00Y C01F 43.3(9) . . . . ?
N00E C00V C00Y C01W -136.7(7) . . . . ?
N00E C01A C01O C01H -36.1(8) . . . . ?
N00F C00I C00Q N007 -148.0(5) . . . . ?
N00F C00I C00Q C00W 20.3(7) . . . . ?
N00F C00L C00P C00S 171.6(6) . . . . ?
N00F C00L C00P C00W -1.8(9) . . . . ?
N00F C01H C01O C01A 60.8(7) . . . . ?
C00G S002 C00X C00K 0.7(5) . . . . ?
C00G S002 C00X C01J -178.7(7) . . . . ?
C00G N00A C00K C00X -0.9(8) . . . . ?
C00G N00A C00K C014 -178.0(6) . . . . ?
C00G C00J C00O C00N 98.7(6) . . . . ?
C00G C00J C00O C013 -133.9(5) . . . . ?
C00G C00J C00R N009 172.3(5) . . . . ?
C00G C00J C00R N -5.2(9) . . . . ?
N00H C00Z C013 N00C 36.6(10) . . . . ?
N00H C00Z C013 C00O -155.2(6) . . . . ?
N00H C016 C019 C00M -37.2(8) . . . . ?
N00H C01K C01R C01E -137.6(7) . . . . ?
N00H C01K C01R C01M 43.2(9) . . . . ?
C00I N00E C00V C00Y -134.6(6) . . . . ?
C00I N00E C01A C01O -1.5(9) . . . . ?
C00I N00F C00L N008 146.1(6) . . . . ?
C00I N00F C00L C00P -34.2(9) . . . . ?
C00I N00F C01H C01O -51.8(7) . . . . ?
C00I C00Q C00W C00P -51.2(6) . . . . ?
C00I C00Q C00W C00T 77.1(6) . . . . ?
C00J C00O C013 N00C 117.7(6) . . . . ?
C00J C00O C013 C00Z -51.1(7) . . . . ?
C00K N00A C00G S002 1.5(7) . . . . ?
C00K N00A C00G C00J -176.0(5) . . . . ?
C00K C00X C01J C01I 2.1(10) . . . . ?
C00K C014 C015 C01I -0.2(11) . . . . ?
C00L N00F C00I N00E -160.7(6) . . . . ?
C00L N00F C00I C00Q 24.2(8) . . . . ?
C00L N00F C01H C01O 122.3(6) . . . . ?
C00L C00P C00S S001 -165.7(5) . . . . ?
C00L C00P C00S N00D 13.5(10) . . . . ?
C00L C00P C00W C00Q 41.1(7) . . . . ?
C00L C00P C00W C00T -87.3(7) . . . . ?
C00M N009 C00R N -30.8(8) . . . . ?
C00M N009 C00R C00J 151.5(5) . . . . ?
C00M N009 C00Z N00H 15.3(8) . . . . ?
C00M N009 C00Z C013 -160.9(6) . . . . ?
C00N C00O C013 N00C -114.5(6) . . . . ?
C00N C00O C013 C00Z 76.7(7) . . . . ?
C00N C011 C01S C020 1.4(13) . . . . ?
C00N C01D C01Z C020 0.1(13) . . . . ?
C00O C00J C00R N009 -3.1(8) . . . . ?
C00O C00J C00R N 179.4(5) . . . . ?
C00O C00N C011 C01S 172.4(7) . . . . ?
C00O C00N C01D C01Z -173.2(7) . . . . ?
C00R N009 C00M C019 122.6(6) . . . . ?
C00R N009 C00Z N00H -160.4(6) . . . . ?
C00R N009 C00Z C013 23.4(8) . . . . ?
C00R C00J C00O C00N -85.9(6) . . . . ?
C00R C00J C00O C013 41.5(7) . . . . ?
C00S S001 C01B C012 1.3(5) . . . . ?
C00S S001 C01B C017 -178.8(7) . . . . ?
C00S N00D C012 C010 -179.3(7) . . . . ?
C00S N00D C012 C01B -0.2(9) . . . . ?
C00S C00P C00W C00Q -132.3(6) . . . . ?
C00S C00P C00W C00T 99.3(7) . . . . ?
C00T C00U C01N C01T -1.4(12) . . . . ?
C00T C018 C01Q C01T -0.2(13) . . . . ?
C00U C00T C00W C00P 159.2(6) . . . . ?
C00U C00T C00W C00Q 34.4(8) . . . . ?
C00U C00T C018 C01Q 1.2(11) . . . . ?
C00U C01N C01T C01Q 2.4(14) . . . . ?
C00V N00E C00I N00F -155.1(6) . . . . ?
C00V N00E C00I C00Q 19.4(10) . . . . ?
C00V N00E C01A C01O 168.7(6) . . . . ?
C00V C00Y C01F C01P -178.7(7) . . . . ?
C00V C00Y C01W C01V 177.7(8) . . . . ?
C00W C00P C00S S001 7.3(8) . . . . ?
C00W C00P C00S N00D -173.4(6) . . . . ?
C00W C00T C00U C01N 174.3(7) . . . . ?
C00W C00T C018 C01Q -173.5(7) . . . . ?
C00X S002 C00G N00A -1.3(5) . . . . ?
C00X S002 C00G C00J 176.3(5) . . . . ?
C00X C00K C014 C015 2.3(10) . . . . ?
C00Y C01F C01P C01C -0.5(13) . . . . ?
C00Z N009 C00M C019 -53.1(7) . . . . ?
C00Z N009 C00R N 144.8(6) . . . . ?
C00Z N009 C00R C00J -32.9(8) . . . . ?
C00Z N00H C016 C019 0.1(10) . . . . ?
C00Z N00H C01K C01R -135.8(6) . . . . ?
C010 C012 C01B S001 178.2(6) . . . . ?
C010 C012 C01B C017 -1.7(11) . . . . ?
C010 C01G C01L C017 -2.0(13) . . . . ?
C011 C00N C00O C00J 158.2(6) . . . . ?
C011 C00N C00O C013 34.3(8) . . . . ?
C011 C00N C01D C01Z 2.0(11) . . . . ?
C011 C01S C020 C01Z 0.8(14) . . . . ?
C012 N00D C00S S001 1.3(7) . . . . ?
C012 N00D C00S C00P -178.0(6) . . . . ?
C012 C010 C01G C01L 0.2(12) . . . . ?
C014 C00K C00X S002 177.2(5) . . . . ?
C014 C00K C00X C01J -3.3(10) . . . . ?
C014 C015 C01I C01J -1.1(12) . . . . ?
C015 C01I C01J C00X 0.1(11) . . . . ?
C016 N00H C00Z N009 12.5(9) . . . . ?
C016 N00H C00Z C013 -171.8(6) . . . . ?
C016 N00H C01K C01R 55.7(8) . . . . ?
C018 C00T C00U C01N -0.4(11) . . . . ?
C018 C00T C00W C00P -26.3(8) . . . . ?
C018 C00T C00W C00Q -151.1(6) . . . . ?
C018 C01Q C01T C01N -1.7(15) . . . . ?
C01A N00E C00I N00F 14.2(9) . . . . ?
C01A N00E C00I C00Q -171.3(6) . . . . ?
C01A N00E C00V C00Y 54.9(7) . . . . ?
C01B S001 C00S N00D -1.6(6) . . . . ?
C01B S001 C00S C00P 177.8(5) . . . . ?
C01B C017 C01L C01G 1.8(12) . . . . ?
C01C C01V C01W C00Y 2.5(15) . . . . ?
C01D C00N C00O C00J -26.7(8) . . . . ?
C01D C00N C00O C013 -150.6(6) . . . . ?
C01D C00N C011 C01S -2.8(11) . . . . ?
C01D C01Z C020 C01S -1.6(15) . . . . ?
C01E C01X C01Y C01U -0.5(15) . . . . ?
C01F C00Y C01W C01V -2.3(12) . . . . ?
C01G C010 C012 N00D -179.4(7) . . . . ?
C01G C010 C012 C01B 1.6(11) . . . . ?
C01H N00F C00I N00E 13.5(8) . . . . ?
C01H N00F C00I C00Q -161.6(5) . . . . ?
C01H N00F C00L N008 -27.9(9) . . . . ?
C01H N00F C00L C00P 151.8(6) . . . . ?
C01K N00H C00Z N009 -154.6(6) . . . . ?
C01K N00H C00Z C013 21.1(10) . . . . ?
C01K N00H C016 C019 168.3(6) . . . . ?
C01L C017 C01B S001 -179.9(6) . . . . ?
C01L C017 C01B C012 0.0(11) . . . . ?
C01M C01U C01Y C01X -0.3(14) . . . . ?
C01P C01C C01V C01W -1.6(15) . . . . ?
C01R C01E C01X C01Y 2.0(15) . . . . ?
C01R C01M C01U C01Y -0.2(12) . . . . ?
C01U C01M C01R C01E 1.6(11) . . . . ?
C01U C01M C01R C01K -179.1(7) . . . . ?
C01V C01C C01P C01F 0.6(14) . . . . ?
C01W C00Y C01F C01P 1.3(11) . . . . ?
C01X C01E C01R C01K 178.2(8) . . . . ?
C01X C01E C01R C01M -2.5(13) . . . . ?

_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_rkp_ns_th11_1977_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2498191'
loop_
_audit_author_name
_audit_author_address
'RAJNISH BUDHWAN'
;IIT Roorkee
India
;
_audit_update_record             
;
2025-10-27 deposited with the CCDC.	2026-03-18 downloaded from the CCDC.
;
_audit_creation_date             2025-10-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H16 F3 N5 O2 S, C2 H6 O S'
_chemical_formula_sum            'C23 H22 F3 N5 O3 S2'
_chemical_formula_weight         537.57
_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'
F F 0.0171 0.0103 '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                   9.845(4)
_cell_length_b                   11.454(4)
_cell_length_c                   12.044(4)
_cell_angle_alpha                94.609(9)
_cell_angle_beta                 110.349(9)
_cell_angle_gamma                108.894(9)
_cell_volume                     1176.0(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.8405
_cell_measurement_theta_min      2.4346
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.960
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.144
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.044
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            43604
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.849
_diffrn_reflns_theta_min         1.925
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 QUEST photon III C7'
_diffrn_measurement_method       '\ f and \ w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4114
_reflns_number_total             4525
_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    ?
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4525
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.049
_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)+(0.0866P)²+0.5485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1367
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B)
2.c Aromatic/amide H refined with riding coordinates:
 N4(H4), C2(H2), C3(H3), C4(H4A), C5(H5), C17(H17), C18(H18), C20(H20), C21(H21)
2.d X=CH2 refined with riding coordinates:
 N3(H3A,H3B)
2.e Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.57373(5) 0.47067(4) 0.87682(4) 0.02530(16) Uani 1 1 d . . . . .
S2 S 1.15023(6) 0.42494(5) 0.49378(4) 0.03069(17) Uani 1 1 d . . . . .
F1 F 0.1980(2) -0.17072(16) 0.4580(2) 0.0830(7) Uani 1 1 d . . . . .
F2 F 0.1324(2) -0.02035(19) 0.39919(17) 0.0912(7) Uani 1 1 d . . . . .
F3 F 0.04684(17) -0.11498(17) 0.51871(17) 0.0704(5) Uani 1 1 d . . . . .
O1 O 0.71115(19) 0.12772(16) 1.06119(15) 0.0415(4) Uani 1 1 d . . . . .
O2 O 0.89939(18) 0.06876(14) 1.05598(14) 0.0359(4) Uani 1 1 d . . . . .
O3 O 1.1136(2) 0.44552(16) 0.60258(15) 0.0453(4) Uani 1 1 d . . . . .
N1 N 0.79395(18) 0.59932(14) 0.81002(14) 0.0250(3) Uani 1 1 d . . . . .
N2 N 0.99544(17) 0.31359(14) 0.83941(14) 0.0223(3) Uani 1 1 d . . . . .
N3 N 1.01741(18) 0.51064(15) 0.79605(15) 0.0261(3) Uani 1 1 d . . . . .
H3A H 0.988507 0.575762 0.789968 0.031 Uiso 1 1 calc R U . . .
H3B H 1.096843 0.510329 0.778381 0.031 Uiso 1 1 calc R U . . .
N4 N 1.05865(19) 0.16521(16) 0.92494(15) 0.0291(4) Uani 1 1 d . . . . .
H4 H 1.060443 0.108779 0.970330 0.035 Uiso 1 1 calc R U . . .
C1 C 0.5741(2) 0.61430(17) 0.83898(16) 0.0243(4) Uani 1 1 d . . . . .
C2 C 0.4721(2) 0.6747(2) 0.84143(18) 0.0309(4) Uani 1 1 d . . . . .
H2 H 0.386834 0.636926 0.863564 0.037 Uiso 1 1 calc R U . . .
C3 C 0.4998(3) 0.7919(2) 0.81038(19) 0.0352(5) Uani 1 1 d . . . . .
H3 H 0.433502 0.835791 0.812635 0.042 Uiso 1 1 calc R U . . .
C4 C 0.6242(3) 0.84629(19) 0.77579(19) 0.0344(5) Uani 1 1 d . . . . .
H4A H 0.640143 0.926191 0.754287 0.041 Uiso 1 1 calc R U . . .
C5 C 0.7245(2) 0.78597(18) 0.77229(18) 0.0304(4) Uani 1 1 d . . . . .
H5 H 0.808122 0.823515 0.748315 0.036 Uiso 1 1 calc R U . . .
C6 C 0.7000(2) 0.66818(17) 0.80492(16) 0.0243(4) Uani 1 1 d . . . . .
C7 C 0.7452(2) 0.49391(16) 0.84723(16) 0.0218(4) Uani 1 1 d . . . . .
C8 C 0.8132(2) 0.40049(16) 0.86283(16) 0.0211(4) Uani 1 1 d . . . . .
C9 C 0.9397(2) 0.41101(16) 0.83257(15) 0.0211(4) Uani 1 1 d . . . . .
C10 C 0.9614(2) 0.22539(17) 0.90703(16) 0.0227(4) Uani 1 1 d . . . . .
C11 C 0.8408(2) 0.21319(17) 0.94575(16) 0.0238(4) Uani 1 1 d . . . . .
C12 C 0.7317(2) 0.28126(16) 0.89940(16) 0.0215(4) Uani 1 1 d . . . . .
H12 H 0.702750 0.307196 0.966541 0.026 Uiso 1 1 calc R U . . .
C13 C 1.1402(2) 0.32044(19) 0.82326(18) 0.0284(4) Uani 1 1 d . . . . .
H13A H 1.229899 0.397877 0.875662 0.034 Uiso 1 1 calc R U . . .
H13B H 1.126745 0.318730 0.737700 0.034 Uiso 1 1 calc R U . . .
C14 C 1.1627(2) 0.20218(19) 0.86153(18) 0.0289(4) Uani 1 1 d . . . . .
H14A H 1.131830 0.135228 0.790192 0.035 Uiso 1 1 calc R U . . .
H14B H 1.272655 0.221159 0.916049 0.035 Uiso 1 1 calc R U . . .
N15 N 0.81562(19) 0.13370(16) 1.02301(15) 0.0292(4) Uani 1 1 d . . . . .
C16 C 0.5810(2) 0.19068(16) 0.79339(17) 0.0222(4) Uani 1 1 d . . . . .
C17 C 0.5712(2) 0.18417(18) 0.67437(17) 0.0273(4) Uani 1 1 d . . . . .
H17 H 0.656370 0.237655 0.659240 0.033 Uiso 1 1 calc R U . . .
C18 C 0.4388(2) 0.10058(18) 0.57804(18) 0.0305(4) Uani 1 1 d . . . . .
H18 H 0.433420 0.096839 0.497459 0.037 Uiso 1 1 calc R U . . .
C19 C 0.3135(2) 0.02200(17) 0.59999(19) 0.0301(4) Uani 1 1 d . . . . .
C20 C 0.3220(2) 0.02613(18) 0.7178(2) 0.0313(4) Uani 1 1 d . . . . .
H20 H 0.237500 -0.028598 0.732767 0.038 Uiso 1 1 calc R U . . .
C21 C 0.4551(2) 0.11102(18) 0.81387(19) 0.0276(4) Uani 1 1 d . . . . .
H21 H 0.460157 0.114698 0.894362 0.033 Uiso 1 1 calc R U . . .
C22 C 0.1741(3) -0.0700(2) 0.4949(2) 0.0425(5) Uani 1 1 d . . . . .
C23 C 1.2796(3) 0.5748(2) 0.4918(2) 0.0435(6) Uani 1 1 d . . . . .
H23A H 1.316575 0.564647 0.427183 0.065 Uiso 1 1 calc R U . . .
H23B H 1.369212 0.609149 0.570161 0.065 Uiso 1 1 calc R U . . .
H23C H 1.224248 0.633009 0.476853 0.065 Uiso 1 1 calc R U . . .
C24 C 1.2907(3) 0.3518(2) 0.5342(2) 0.0433(5) Uani 1 1 d . . . . .
H24A H 1.323171 0.340641 0.467088 0.065 Uiso 1 1 calc R U . . .
H24B H 1.243955 0.269134 0.550785 0.065 Uiso 1 1 calc R U . . .
H24C H 1.382089 0.405500 0.606799 0.065 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 C1 1.7411(19) . ?
S1 C7 1.7866(19) . ?
S2 O3 1.4955(16) . ?
S2 C23 1.784(2) . ?
S2 C24 1.789(2) . ?
F1 C22 1.323(3) . ?
F2 C22 1.323(3) . ?
F3 C22 1.332(3) . ?
O1 N15 1.250(2) . ?
O2 N15 1.268(2) . ?
N1 C6 1.387(2) . ?
N1 C7 1.323(2) . ?
N2 C9 1.390(2) . ?
N2 C10 1.378(2) . ?
N2 C13 1.482(2) . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
N3 C9 1.353(2) . ?
N4 H4 0.8800 . ?
N4 C10 1.322(2) . ?
N4 C14 1.459(2) . ?
C1 C2 1.398(3) . ?
C1 C6 1.408(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.402(3) . ?
C4 H4A 0.9500 . ?
C4 C5 1.385(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.405(3) . ?
C7 C8 1.427(2) . ?
C8 C9 1.387(3) . ?
C8 C12 1.528(2) . ?
C10 C11 1.391(3) . ?
C11 C12 1.506(2) . ?
C11 N15 1.381(2) . ?
C12 H12 1.0000 . ?
C12 C16 1.543(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.523(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C16 C17 1.397(3) . ?
C16 C21 1.395(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.396(3) . ?
C19 C20 1.388(3) . ?
C19 C22 1.495(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(3) . ?
C21 H21 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
C1 S1 C7 89.41(9) . . ?
O3 S2 C23 106.26(11) . . ?
O3 S2 C24 106.33(11) . . ?
C23 S2 C24 96.90(13) . . ?
C7 N1 C6 111.61(16) . . ?
C9 N2 C13 124.17(15) . . ?
C10 N2 C9 121.56(15) . . ?
C10 N2 C13 109.68(15) . . ?
H3A N3 H3B 120.0 . . ?
C9 N3 H3A 120.0 . . ?
C9 N3 H3B 120.0 . . ?
C10 N4 H4 123.6 . . ?
C10 N4 C14 112.89(16) . . ?
C14 N4 H4 123.6 . . ?
C2 C1 S1 128.54(15) . . ?
C2 C1 C6 121.91(17) . . ?
C6 C1 S1 109.54(13) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 C1 117.71(19) . . ?
C3 C2 H2 121.1 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 120.93(19) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4A 119.3 . . ?
C5 C4 C3 121.37(19) . . ?
C5 C4 H4A 119.3 . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.67(19) . . ?
C6 C5 H5 120.7 . . ?
N1 C6 C1 115.56(16) . . ?
N1 C6 C5 125.02(18) . . ?
C5 C6 C1 119.40(18) . . ?
N1 C7 S1 113.86(13) . . ?
N1 C7 C8 126.93(16) . . ?
C8 C7 S1 119.19(13) . . ?
C7 C8 C12 118.27(16) . . ?
C9 C8 C7 120.74(16) . . ?
C9 C8 C12 120.61(16) . . ?
N3 C9 N2 115.22(16) . . ?
N3 C9 C8 125.34(17) . . ?
C8 C9 N2 119.44(16) . . ?
N2 C10 C11 119.82(16) . . ?
N4 C10 N2 109.44(16) . . ?
N4 C10 C11 130.74(17) . . ?
C10 C11 C12 120.57(16) . . ?
N15 C11 C10 120.10(16) . . ?
N15 C11 C12 119.26(16) . . ?
C8 C12 H12 108.2 . . ?
C8 C12 C16 112.10(14) . . ?
C11 C12 C8 110.36(15) . . ?
C11 C12 H12 108.2 . . ?
C11 C12 C16 109.61(14) . . ?
C16 C12 H12 108.2 . . ?
N2 C13 H13A 111.2 . . ?
N2 C13 H13B 111.2 . . ?
N2 C13 C14 102.85(15) . . ?
H13A C13 H13B 109.1 . . ?
C14 C13 H13A 111.2 . . ?
C14 C13 H13B 111.2 . . ?
N4 C14 C13 102.56(15) . . ?
N4 C14 H14A 111.3 . . ?
N4 C14 H14B 111.3 . . ?
C13 C14 H14A 111.3 . . ?
C13 C14 H14B 111.3 . . ?
H14A C14 H14B 109.2 . . ?
O1 N15 O2 120.49(16) . . ?
O1 N15 C11 119.42(16) . . ?
O2 N15 C11 120.08(16) . . ?
C17 C16 C12 119.85(16) . . ?
C21 C16 C12 121.34(17) . . ?
C21 C16 C17 118.77(17) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.82(17) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.71(19) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C22 118.6(2) . . ?
C20 C19 C18 120.23(18) . . ?
C20 C19 C22 121.07(19) . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.63(18) . . ?
C21 C20 H20 120.2 . . ?
C16 C21 H21 119.6 . . ?
C20 C21 C16 120.83(18) . . ?
C20 C21 H21 119.6 . . ?
F1 C22 F3 105.3(2) . . ?
F1 C22 C19 112.6(2) . . ?
F2 C22 F1 106.4(2) . . ?
F2 C22 F3 105.4(2) . . ?
F2 C22 C19 112.77(19) . . ?
F3 C22 C19 113.7(2) . . ?
S2 C23 H23A 109.5 . . ?
S2 C23 H23B 109.5 . . ?
S2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
S2 C24 H24A 109.5 . . ?
S2 C24 H24B 109.5 . . ?
S2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 C3 178.00(15) . . . . ?
S1 C1 C6 N1 -0.8(2) . . . . ?
S1 C1 C6 C5 -179.04(15) . . . . ?
S1 C7 C8 C9 175.43(13) . . . . ?
S1 C7 C8 C12 2.5(2) . . . . ?
N1 C7 C8 C9 -3.3(3) . . . . ?
N1 C7 C8 C12 -176.24(17) . . . . ?
N2 C10 C11 C12 9.1(3) . . . . ?
N2 C10 C11 N15 -173.85(16) . . . . ?
N2 C13 C14 N4 -15.35(19) . . . . ?
N4 C10 C11 C12 -171.82(18) . . . . ?
N4 C10 C11 N15 5.2(3) . . . . ?
C1 S1 C7 N1 -1.24(15) . . . . ?
C1 S1 C7 C8 179.86(15) . . . . ?
C1 C2 C3 C4 1.1(3) . . . . ?
C2 C1 C6 N1 178.24(17) . . . . ?
C2 C1 C6 C5 0.0(3) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C4 C5 C6 N1 -177.49(18) . . . . ?
C4 C5 C6 C1 0.6(3) . . . . ?
C6 N1 C7 S1 1.0(2) . . . . ?
C6 N1 C7 C8 179.81(17) . . . . ?
C6 C1 C2 C3 -0.8(3) . . . . ?
C7 S1 C1 C2 -177.86(18) . . . . ?
C7 S1 C1 C6 1.07(14) . . . . ?
C7 N1 C6 C1 -0.1(2) . . . . ?
C7 N1 C6 C5 178.00(18) . . . . ?
C7 C8 C9 N2 -174.81(15) . . . . ?
C7 C8 C9 N3 5.4(3) . . . . ?
C7 C8 C12 C11 -163.82(15) . . . . ?
C7 C8 C12 C16 73.7(2) . . . . ?
C8 C12 C16 C17 32.1(2) . . . . ?
C8 C12 C16 C21 -150.27(17) . . . . ?
C9 N2 C10 N4 -163.59(15) . . . . ?
C9 N2 C10 C11 15.6(3) . . . . ?
C9 N2 C13 C14 170.24(16) . . . . ?
C9 C8 C12 C11 23.2(2) . . . . ?
C9 C8 C12 C16 -99.25(19) . . . . ?
C10 N2 C9 N3 160.65(16) . . . . ?
C10 N2 C9 C8 -19.1(2) . . . . ?
C10 N2 C13 C14 14.1(2) . . . . ?
C10 N4 C14 C13 12.9(2) . . . . ?
C10 C11 C12 C8 -26.8(2) . . . . ?
C10 C11 C12 C16 97.2(2) . . . . ?
C10 C11 N15 O1 176.97(18) . . . . ?
C10 C11 N15 O2 -2.1(3) . . . . ?
C11 C12 C16 C17 -90.82(19) . . . . ?
C11 C12 C16 C21 86.8(2) . . . . ?
C12 C8 C9 N2 -2.0(3) . . . . ?
C12 C8 C9 N3 178.19(16) . . . . ?
C12 C11 N15 O1 -6.0(3) . . . . ?
C12 C11 N15 O2 174.96(17) . . . . ?
C12 C16 C17 C18 177.97(17) . . . . ?
C12 C16 C21 C20 -177.50(16) . . . . ?
C13 N2 C9 N3 7.2(2) . . . . ?
C13 N2 C9 C8 -172.61(16) . . . . ?
C13 N2 C10 N4 -6.7(2) . . . . ?
C13 N2 C10 C11 172.53(16) . . . . ?
C14 N4 C10 N2 -4.4(2) . . . . ?
C14 N4 C10 C11 176.52(19) . . . . ?
N15 C11 C12 C8 156.18(16) . . . . ?
N15 C11 C12 C16 -79.9(2) . . . . ?
C16 C17 C18 C19 0.1(3) . . . . ?
C17 C16 C21 C20 0.2(3) . . . . ?
C17 C18 C19 C20 -0.9(3) . . . . ?
C17 C18 C19 C22 -178.17(19) . . . . ?
C18 C19 C20 C21 1.3(3) . . . . ?
C18 C19 C22 F1 77.6(3) . . . . ?
C18 C19 C22 F2 -42.7(3) . . . . ?
C18 C19 C22 F3 -162.7(2) . . . . ?
C19 C20 C21 C16 -0.9(3) . . . . ?
C20 C19 C22 F1 -99.7(3) . . . . ?
C20 C19 C22 F2 140.0(2) . . . . ?
C20 C19 C22 F3 20.0(3) . . . . ?
C21 C16 C17 C18 0.3(3) . . . . ?
C22 C19 C20 C21 178.53(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
