# 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. 
# 
#######################################################################

data_ky-279_auto
_database_code_depnum_ccdc_archive 'CCDC 2506375'
loop_
_audit_author_name
_audit_author_address
'MALLI M.BHANUCHANDRA'
;University of Delhi
India
;
_audit_update_record             
;
2025-11-28 deposited with the CCDC.	2026-04-17 downloaded from the CCDC.
;
_audit_creation_date             2025-11-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_formula_moiety         '0.143(C24 H20 N2 O3 S)'
_chemical_formula_sum            'C3.429 H2.857 N0.286 O0.429 S0.143'
_chemical_formula_weight         59.645
_chemical_oxdiff_formula         'C H N S O'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.12485 0.12449 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   10.4219(5)
_cell_length_b                   10.5863(5)
_cell_length_c                   11.5849(5)
_cell_angle_alpha                96.178(3)
_cell_angle_beta                 116.703(4)
_cell_angle_gamma                111.389(4)
_cell_volume                     1004.97(11)
_cell_formula_units_Z            14
_cell_measurement_reflns_used    8419
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.9400
_cell_measurement_theta_min      2.0760
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.108a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             438.510
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.9995
_diffrn_reflns_Laue_measured_fraction_max 0.9990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12692
_diffrn_reflns_point_group_measured_fraction_full 0.9995
_diffrn_reflns_point_group_measured_fraction_max 0.9990
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.08
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  78.00   0.50   10.00    --    6.28  18.00  23.00  164
  2  ω    -68.00   4.00   0.50   10.00    --    6.28 -18.00-144.00  144
  3  ω    -23.00   2.00   0.50   10.00    --   -3.86 -99.00-180.00   50
  4  ω    -23.00  29.00   0.50   10.00    --   -3.86 -99.00  30.00  104
  5  ω    -19.00  69.00   0.50   10.00    --   -3.86  57.00-180.00  176
  6  ω    -59.00 -12.00   0.50   10.00    --    6.28 -19.00  60.00   94
  7  ω      3.00  34.00   0.50   10.00    --    6.28 -99.00-180.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0142829000
_diffrn_orient_matrix_UB_12      -0.0598584000
_diffrn_orient_matrix_UB_13      0.0087736000
_diffrn_orient_matrix_UB_21      -0.0801631000
_diffrn_orient_matrix_UB_22      -0.0401755000
_diffrn_orient_matrix_UB_23      -0.0150694000
_diffrn_orient_matrix_UB_31      -0.0278510000
_diffrn_orient_matrix_UB_32      -0.0244582000
_diffrn_orient_matrix_UB_33      -0.0703787000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -13
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                3520
_reflns_number_total             4119
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.43.108a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.108a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.108a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.4944
_refine_diff_density_min         -0.3916
_refine_diff_density_rms         0.0682
_refine_ls_d_res_high            0.8003
_refine_ls_d_res_low             9.7826
_refine_ls_goodness_of_fit_ref   0.9780
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    21
_refine_ls_number_parameters     53
_refine_ls_number_reflns         4119
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      0.9780
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0482P)²+0.6305P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1020
_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. Others
 Fixed U11: S001(0.012093) O002(0.016808) O003(0.024294) O004(0.02939)
 N005(0.01156) N006(0.02258) C007(0.014981) C008(0.015092) C009(0.015776)
 C00A(0.013603) C00B(0.016317) C00C(0.012446) C00D(0.021412) C00E(0.017621)
 C00F(0.010412) C00G(0.013204) C00H(0.017261) C00I(0.018778) C00J(0.016496)
 C00K(0.013392) C00L(0.023373) C00M(0.015204) C00N(0.0281) C00O(0.022424)
 C00P(0.019) C00Q(0.025436) C00R(0.027669) C00S(0.041117) C00T(0.058683)
 C00U(0.066435)
 Fixed U12: S001(0.002755) O002(0.004271) O003(-0.00864) O004(-0.00495)
 N005(0.002671) N006(0.00283) C007(0.001907) C008(0.004145) C009(0.003334)
 C00A(0.001859) C00B(0.001212) C00C(0.001571) C00D(0.006517) C00E(-0.000753)
 C00F(0.001298) C00G(0.001317) C00H(0.001293) C00I(0.00215) C00J(0.005603)
 C00K(0.003773) C00L(0.002706) C00M(0.004265) C00N(0.003495) C00O(0.009584)
 C00P(0.001213) C00Q(-0.002106) C00R(0.002336) C00S(0.023828) C00T(0.009235)
 C00U(0.02815)
 Fixed U13: S001(-0.001038) O002(0.002087) O003(-0.00109) O004(0.001207) N005(-
 0.000653) N006(0.003829) C007(-0.00081) C008(-0.003224) C009(-0.001208)
 C00A(0.000043) C00B(0.00031) C00C(-0.000742) C00D(0.001725) C00E(-0.0022)
 C00F(-0.001321) C00G(-0.000887) C00H(-0.001733) C00I(0.000384) C00J(0.000454)
 C00K(0.001203) C00L(-0.000441) C00M(-0.001553) C00N(0.006817) C00O(-0.003627)
 C00P(0.002873) C00Q(-0.004774) C00R(0.005668) C00S(-0.01113) C00T(0.013671)
 C00U(-0.001307)
 Fixed U22: S001(0.019443) O002(0.025575) O003(0.03119) O004(0.03103)
 N005(0.017357) N006(0.024752) C007(0.015741) C008(0.019897) C009(0.017192)
 C00A(0.019704) C00B(0.013766) C00C(0.018564) C00D(0.017061) C00E(0.017957)
 C00F(0.022535) C00G(0.017114) C00H(0.020243) C00I(0.022115) C00J(0.018908)
 C00K(0.020777) C00L(0.015382) C00M(0.031021) C00N(0.018989) C00O(0.023504)
 C00P(0.039282) C00Q(0.031142) C00R(0.032566) C00S(0.036303) C00T(0.01987)
 C00U(0.027999)
 Fixed U23: S001(-0.001446) O002(0.004649) O003(-0.009178) O004(-0.004093)
 N005(-0.002585) N006(0.003638) C007(0.001793) C008(-0.002602) C009(-0.000748)
 C00A(-0.000093) C00B(0.000528) C00C(-0.000238) C00D(-0.004603) C00E(-0.00022)
 C00F(-0.001143) C00G(0.000309) C00H(-0.001362) C00I(-0.002227) C00J(-0.001183)
 C00K(-0.003077) C00L(-0.003221) C00M(-0.007754) C00N(-0.004226) C00O(-
 0.006962) C00P(-0.002096) C00Q(-0.011956) C00R(0.008281) C00S(-0.010827) C00T(-
 0.000327) C00U(-0.002219)
 Fixed U33: S001(0.0154) O002(0.01794) O003(0.02174) O004(0.017) N005(0.01481)
 N006(0.02534) C007(0.01276) C008(0.01979) C009(0.0139) C00A(0.01617)
 C00B(0.01281) C00C(0.01512) C00D(0.0148) C00E(0.01663) C00F(0.01578)
 C00G(0.01369) C00H(0.02003) C00I(0.0146) C00J(0.01752) C00K(0.01516)
 C00L(0.01515) C00M(0.0212) C00N(0.0233) C00O(0.0239) C00P(0.01949)
 C00Q(0.02387) C00R(0.02651) C00S(0.02483) C00T(0.02552) C00U(0.01908)
 Fixed X: S001(0.65358) O002(0.667039) O003(0.280651) O004(0.391437)
 N005(0.973326) N006(0.691898) C007(0.994682) C008(0.3979) C009(0.676808)
 C00A(1.252225) C00B(1.082687) C00C(0.826592) C00D(1.098845) C00E(1.332332)
 C00F(0.693102) C00G(0.818424) C00H(0.707882) C00I(0.534651) C00J(1.080089)
 C00K(1.020562) C00L(1.247326) C00M(0.722095) C00N(1.010568) C00O(1.259581)
 C00P(0.721067) C00Q(0.143124) C00R(0.706791) C00S(1.332622) C00T(1.084705)
 C00U(1.245768)
 Fixed Y: S001(0.446721) O002(0.566998) O003(-0.09051) O004(-0.014369)
 N005(0.329998) N006(0.438708) C007(0.523081) C008(-0.002417) C009(0.183742)
 C00A(0.529781) C00B(0.461208) C00C(0.422759) C00D(0.170031) C00E(0.663417)
 C00F(0.524128) C00G(0.30662) C00H(0.660211) C00I(0.110419) C00J(0.659236)
 C00K(0.229895) C00L(0.726973) C00M(0.711606) C00N(0.083821) C00O(0.199384)
 C00P(0.625997) C00Q(-0.207957) C00R(0.491515) C00S(0.146353) C00T(0.031776)
 C00U(0.064467)
 Fixed Z: S001(0.554288) O002(0.495278) O003(0.277121) O004(0.154603)
 N005(0.565275) N006(0.796417) C007(0.693492) C008(0.262072) C009(0.406883)
 C00A(0.739086) C00B(0.668531) C00C(0.601592) C00D(0.626653) C00E(0.835672)
 C00F(0.721007) C00G(0.524741) C00H(0.754489) C00I(0.393639) C00J(0.792608)
 C00K(0.517659) C00L(0.862991) C00M(0.877246) C00N(0.67494) C00O(0.679608)
 C00P(0.958544) C00Q(0.1547) C00R(0.915441) C00S(0.781666) C00T(0.777378)
 C00U(0.831394)
3.a Idealised Me refined as rotating group:
 C00Q(H00d,H00f,H00g)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
S001 S 0.653580 0.446721 0.554288 0.015645 Uani 1.000000 .
O002 O 0.667039 0.566998 0.495278 0.020108 Uani 1.000000 .
O003 O 0.280651 -0.090510 0.277121 0.025742 Uani 1.000000 .
O004 O 0.391437 -0.014369 0.154603 0.025807 Uani 1.000000 .
N005 N 0.973326 0.329998 0.565275 0.014576 Uani 1.000000 .
N006 N 0.691898 0.438708 0.796417 0.024224 Uani 1.000000 .
C007 C 0.994682 0.523081 0.693492 0.014494 Uani 1.000000 .
C008 C 0.397900 -0.002417 0.262072 0.018259 Uani 1.000000 .
C009 C 0.676808 0.183742 0.406883 0.015623 Uani 1.000000 .
H009 H 0.685(2) 0.158(2) 0.3326(18) 0.018747 Uiso 1.000000 R
C00A C 1.252225 0.529781 0.739086 0.016492 Uani 1.000000 .
H00A H 1.310(2) 0.489(2) 0.7195(18) 0.019791 Uiso 1.000000 R
C00B C 1.082687 0.461208 0.668531 0.014298 Uani 1.000000 .
C00C C 0.826592 0.422759 0.601592 0.015377 Uani 1.000000 .
C00D C 1.098845 0.170031 0.626653 0.017758 Uani 1.000000 .
C00E C 1.332332 0.663417 0.835672 0.017403 Uani 1.000000 .
H00E H 1.446(2) 0.712(2) 0.8847(18) 0.020883 Uiso 1.000000 R
C00F C 0.693102 0.524128 0.721007 0.016242 Uani 1.000000 .
C00G C 0.818424 0.306620 0.524741 0.014669 Uani 1.000000 .
C00H C 0.707882 0.660211 0.754489 0.019178 Uani 1.000000 .
H00H H 0.710(2) 0.716(2) 0.6950(19) 0.023014 Uiso 1.000000 R
C00I C 0.534651 0.110419 0.393639 0.018498 Uani 1.000000 .
H00I H 0.514(2) 0.117(2) 0.4673(19) 0.022197 Uiso 1.000000 R
C00J C 1.080089 0.659236 0.792608 0.017641 Uani 1.000000 .
H00J H 1.024(2) 0.705(2) 0.8097(18) 0.021170 Uiso 1.000000 R
C00K C 1.020562 0.229895 0.517659 0.016443 Uani 1.000000 .
H00b H 0.923(2) 0.150(2) 0.4408(18) 0.019732 Uiso 1.000000 R
H00c H 1.093(2) 0.278(2) 0.4908(18) 0.019732 Uiso 1.000000 R
C00L C 1.247326 0.726973 0.862991 0.017969 Uani 1.000000 .
H00L H 1.305(2) 0.817(2) 0.9312(19) 0.021562 Uiso 1.000000 R
C00M C 0.722095 0.711606 0.877246 0.022475 Uani 1.000000 .
H00M H 0.732(2) 0.806(2) 0.904(2) 0.026970 Uiso 1.000000 R
C00N C 1.010568 0.083821 0.674940 0.023463 Uani 1.000000 .
H00N H 0.897(2) 0.061(2) 0.635(2) 0.028156 Uiso 1.000000 R
C00O C 1.259581 0.199384 0.679608 0.023276 Uani 1.000000 .
H00O H 1.322(2) 0.261(2) 0.645(2) 0.027931 Uiso 1.000000 R
C00P C 0.721067 0.625997 0.958544 0.025924 Uani 1.000000 .
H00P H 0.729(2) 0.661(2) 1.041(2) 0.031109 Uiso 1.000000 R
C00Q C 0.143124 -0.207957 0.154700 0.026816 Uani 1.000000 .
H00d H 0.0912(10) -0.169280(4) 0.0844(5) 0.040224 Uiso 1.000000 GR
H00f H 0.1805(2) -0.2672(8) 0.1208(8) 0.040224 Uiso 1.000000 GR
H00g H 0.0648(8) -0.2668(8) 0.1762(3) 0.040224 Uiso 1.000000 GR
C00R C 0.706791 0.491515 0.915441 0.028915 Uani 1.000000 .
H00R H 0.707(3) 0.435(2) 0.967(2) 0.034698 Uiso 1.000000 R
C00S C 1.332622 0.146353 0.781666 0.034083 Uani 1.000000 .
H00S H 1.449(3) 0.174(2) 0.817(2) 0.040900 Uiso 1.000000 R
C00T C 1.084705 0.031776 0.777378 0.034691 Uani 1.000000 .
H00T H 1.024(3) -0.021(3) 0.808(2) 0.041629 Uiso 1.000000 R
C00U C 1.245768 0.064467 0.831394 0.037838 Uani 1.000000 .
H00U H 1.294(3) 0.025(3) 0.904(2) 0.045406 Uiso 1.000000 R


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 O002 1.5005 . ?
S001 C00C 1.7582 . ?
S001 C00F 1.8082 . ?
O003 C008 1.3374 . ?
O003 C00Q 1.4510 . ?
O004 C008 1.2063 . ?
N005 C00B 1.3862 . ?
N005 C00G 1.3749 . ?
N005 C00K 1.4726 . ?
N006 C00F 1.3239 . ?
N006 C00R 1.3477 . ?
C007 C00B 1.4106 . ?
C007 C00C 1.4331 . ?
C007 C00J 1.4063 . ?
C008 C00I 1.4817 . ?
C009 H009 0.927(18) . ?
C009 C00G 1.4632 . ?
C009 C00I 1.3237 . ?
C00A H00A 0.942(19) . ?
C00A C00B 1.3985 . ?
C00A C00E 1.3815 . ?
C00C C00G 1.3898 . ?
C00D C00K 1.5117 . ?
C00D C00N 1.3972 . ?
C00D C00O 1.3910 . ?
C00E H00E 0.940(18) . ?
C00E C00L 1.4066 . ?
C00F C00H 1.3834 . ?
C00H H00H 0.958(19) . ?
C00H C00M 1.3877 . ?
C00I H00I 0.974(18) . ?
C00J H00J 0.950(19) . ?
C00J C00L 1.3792 . ?
C00K H00b 0.968(18) . ?
C00K H00c 0.940(18) . ?
C00L H00L 0.939(19) . ?
C00M H00M 0.96(2) . ?
C00M C00P 1.3763 . ?
C00N H00N 0.98(2) . ?
C00N C00T 1.3914 . ?
C00O H00O 1.00(2) . ?
C00O C00S 1.3922 . ?
C00P H00P 0.94(2) . ?
C00P C00R 1.3871 . ?
C00Q H00d 0.9800 . ?
C00Q H00f 0.9800 . ?
C00Q H00g 0.9800 . ?
C00R H00R 0.89(2) . ?
C00S H00S 0.99(2) . ?
C00S C00U 1.3808 . ?
C00T H00T 0.91(2) . ?
C00T C00U 1.3837 . ?
C00U H00U 1.00(2) . ?

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
C00C S001 O002 108.6 . . ?
C00F S001 O002 103.9 . . ?
C00F S001 C00C 100.3 . . ?
C00Q O003 C008 115.5 . . ?
C00G N005 C00B 108.8 . . ?
C00K N005 C00B 124.0 . . ?
C00K N005 C00G 127.0 . . ?
C00R N006 C00F 115.9 . . ?
C00C C007 C00B 106.2 . . ?
C00J C007 C00B 119.0 . . ?
C00J C007 C00C 134.8 . . ?
O004 C008 O003 123.8 . . ?
C00I C008 O003 111.2 . . ?
C00I C008 O004 125.0 . . ?
C00G C009 H009 117.0(11) . . ?
C00I C009 H009 116.8(11) . . ?
C00I C009 C00G 126.0 . . ?
C00B C00A H00A 122.0(11) . . ?
C00E C00A H00A 120.9(11) . . ?
C00E C00A C00B 117.0 . . ?
C007 C00B N005 108.5 . . ?
C00A C00B N005 129.0 . . ?
C00A C00B C007 122.5 . . ?
C007 C00C S001 129.7 . . ?
C00G C00C S001 121.1 . . ?
C00G C00C C007 107.5 . . ?
C00N C00D C00K 120.5 . . ?
C00O C00D C00K 120.4 . . ?
C00O C00D C00N 119.1 . . ?
H00E C00E C00A 119.1(12) . . ?
C00L C00E C00A 121.5 . . ?
C00L C00E H00E 119.4(12) . . ?
N006 C00F S001 115.8 . . ?
C00H C00F S001 118.4 . . ?
C00H C00F N006 125.5 . . ?
C009 C00G N005 121.2 . . ?
C00C C00G N005 109.0 . . ?
C00C C00G C009 129.4 . . ?
H00H C00H C00F 120.5(12) . . ?
C00M C00H C00F 117.4 . . ?
C00M C00H H00H 122.1(12) . . ?
C009 C00I C008 119.4 . . ?
H00I C00I C008 115.3(11) . . ?
H00I C00I C009 125.0(11) . . ?
H00J C00J C007 120.7(11) . . ?
C00L C00J C007 118.7 . . ?
C00L C00J H00J 120.6(11) . . ?
C00D C00K N005 112.0 . . ?
H00b C00K N005 107.9(11) . . ?
H00b C00K C00D 107.7(11) . . ?
H00c C00K N005 109.0(11) . . ?
H00c C00K C00D 109.9(11) . . ?
H00c C00K H00b 110.4(15) . . ?
C00J C00L C00E 121.2 . . ?
H00L C00L C00E 119.7(12) . . ?
H00L C00L C00J 119.0(11) . . ?
H00M C00M C00H 120.0(12) . . ?
C00P C00M C00H 118.9 . . ?
C00P C00M H00M 121.0(12) . . ?
H00N C00N C00D 118.2(12) . . ?
C00T C00N C00D 120.1 . . ?
C00T C00N H00N 121.7(12) . . ?
H00O C00O C00D 119.0(12) . . ?
C00S C00O C00D 120.4 . . ?
C00S C00O H00O 120.5(12) . . ?
H00P C00P C00M 118.6(13) . . ?
C00R C00P C00M 118.9 . . ?
C00R C00P H00P 122.4(13) . . ?
H00d C00Q O003 109.5 . . ?
H00f C00Q O003 109.5 . . ?
H00f C00Q H00d 109.5 . . ?
H00g C00Q O003 109.5 . . ?
H00g C00Q H00d 109.5 . . ?
H00g C00Q H00f 109.5 . . ?
C00P C00R N006 123.4 . . ?
H00R C00R N006 116.4(14) . . ?
H00R C00R C00P 120.2(14) . . ?
H00S C00S C00O 116.3(13) . . ?
C00U C00S C00O 120.1 . . ?
C00U C00S H00S 123.6(13) . . ?
H00T C00T C00N 117.4(14) . . ?
C00U C00T C00N 120.2 . . ?
C00U C00T H00T 122.3(14) . . ?
C00T C00U C00S 120.1 . . ?
H00U C00U C00S 122.2(13) . . ?
H00U C00U C00T 117.7(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S001 C00C C007 C00B -165.5 . . . . ?
S001 C00C C007 C00J 13.3 . . . . ?
S001 C00C C00G N005 166.9 . . . . ?
S001 C00C C00G C009 -5.7 . . . . ?
S001 C00F N006 C00R -174.3 . . . . ?
S001 C00F C00H C00M 173.8 . . . . ?
O002 S001 C00C C007 57.4 . . . . ?
O002 S001 C00C C00G -105.8 . . . . ?
O002 S001 C00F N006 -178.5 . . . . ?
O002 S001 C00F C00H 6.9 . . . . ?
O003 C008 C00I C009 162.9 . . . . ?
O004 C008 O003 C00Q 2.1 . . . . ?
O004 C008 C00I C009 -17.2 . . . . ?
N005 C00B C007 C00C 0.6 . . . . ?
N005 C00B C007 C00J -178.5 . . . . ?
N005 C00B C00A C00E 178.2 . . . . ?
N005 C00G C009 C00I 146.0 . . . . ?
N005 C00G C00C C007 0.3 . . . . ?
N005 C00K C00D C00N 64.0 . . . . ?
N005 C00K C00D C00O -116.4 . . . . ?
N006 C00F S001 C00C -66.2 . . . . ?
N006 C00F C00H C00M -0.2 . . . . ?
N006 C00R C00P C00M -0.8 . . . . ?
C007 C00B N005 C00G -0.4 . . . . ?
C007 C00B N005 C00K -175.8 . . . . ?
C007 C00B C00A C00E -0.3 . . . . ?
C007 C00C S001 C00F -51.2 . . . . ?
C007 C00C C00G C009 -172.2 . . . . ?
C007 C00J C00L C00E 1.0 . . . . ?
C008 C00I C009 C00G 173.9 . . . . ?
C009 C00G N005 C00B 173.3 . . . . ?
C009 C00G N005 C00K -11.4 . . . . ?
C00A C00B N005 C00G -179.1 . . . . ?
C00A C00B N005 C00K 5.5 . . . . ?
C00A C00B C007 C00C 179.4 . . . . ?
C00A C00B C007 C00J 0.3 . . . . ?
C00A C00E C00L C00J -1.1 . . . . ?
C00B N005 C00G C00C 0.0 . . . . ?
C00B N005 C00K C00D 65.9 . . . . ?
C00B C007 C00C C00G -0.6 . . . . ?
C00B C007 C00J C00L -0.6 . . . . ?
C00B C00A C00E C00L 0.7 . . . . ?
C00C S001 C00F C00H 119.2 . . . . ?
C00C C007 C00J C00L -179.4 . . . . ?
C00C C00G N005 C00K 175.3 . . . . ?
C00C C00G C009 C00I -42.3 . . . . ?
C00D C00K N005 C00G -108.7 . . . . ?
C00D C00N C00T C00U -0.3 . . . . ?
C00D C00O C00S C00U -0.2 . . . . ?
C00F S001 C00C C00G 145.6 . . . . ?
C00F N006 C00R C00P 0.6 . . . . ?
C00F C00H C00M C00P 0.1 . . . . ?
C00G C00C C007 C00J 178.3 . . . . ?
C00H C00F N006 C00R -0.1 . . . . ?
C00H C00M C00P C00R 0.4 . . . . ?
C00I C008 O003 C00Q -178.1 . . . . ?
C00K C00D C00N C00T -178.6 . . . . ?
C00K C00D C00O C00S 178.9 . . . . ?
C00N C00D C00O C00S -1.5 . . . . ?
C00N C00T C00U C00S -1.4 . . . . ?
C00O C00D C00N C00T 1.8 . . . . ?
C00O C00S C00U C00T 1.7 . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.213
_oxdiff_exptl_absorpt_empirical_full_min 0.892
_chemical_name_systematic        'Indole C2 olefination'
####################################################################### 
# 
# 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_KY205
_database_code_depnum_ccdc_archive 'CCDC 2506848'
loop_
_audit_author_name
_audit_author_address
'MALLI M.BHANUCHANDRA'
;University of Delhi
India
;
_audit_update_record             
;
2025-11-28 deposited with the CCDC.	2026-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        'Indole C2 Arylation'
_chemical_name_common            'Indole C2 Arylation'
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H20 N2 O S'
_chemical_formula_sum            'C26 H20 N2 O S'
_chemical_formula_weight         408.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0779(5)
_cell_length_b                   10.3450(5)
_cell_length_c                   11.3372(6)
_cell_angle_alpha                101.235(2)
_cell_angle_beta                 112.2530(10)
_cell_angle_gamma                97.941(2)
_cell_volume                     1043.32(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)

_cell_measurement_reflns_used    9797
_cell_measurement_theta_min      4.38
_cell_measurement_theta_max      70.32
_exptl_crystal_description       block
_exptl_crystal_colour            COLOURLESS

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_F_000             428
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.075
_exptl_absorpt_coefficient_mu    1.528
_shelx_estimated_absorpt_T_min   0.678
_shelx_estimated_absorpt_T_max   0.894

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6409
_exptl_absorpt_correction_T_max  0.7426
_exptl_absorpt_process_details   
;
 SADABS-2016/2 - Bruker AXS area detector scaling and absorption 
 correction
 Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a

_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_measurement_device_type  
'Bruker D8 VENTURE diffractometer equipped with PHOTON II detector'
_diffrn_measurement_method       'ω and φ scan'


_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27678
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.376
_diffrn_reflns_theta_max         66.488
_diffrn_reflns_theta_full        66.488
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             3622
_reflns_number_gt                3357
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX4 (Bruker, v2021.4-0)'
_computing_cell_refinement       'APEX4 V8.40B (Bruker, 2021)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2019/3 (Sheldrick, 2019)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1368P)²+0.3117P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3622
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0708
_refine_ls_wR_factor_ref         0.2064
_refine_ls_wR_factor_gt          0.2028
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1306(3) 0.7358(3) 0.0156(3) 0.0717(7) Uani 1 1 d . . . . .
H1 H 0.051974 0.662265 -0.009651 0.086 Uiso 1 1 calc R U . . .
C2 C 0.1299(4) 0.8220(4) -0.0640(3) 0.0791(8) Uani 1 1 d . . . . .
H2 H 0.050365 0.806645 -0.145268 0.095 Uiso 1 1 calc R U . . .
C3 C 0.2469(4) 0.9296(3) -0.0222(3) 0.0770(8) Uani 1 1 d . . . . .
H3 H 0.247721 0.988690 -0.074244 0.092 Uiso 1 1 calc R U . . .
C4 C 0.3635(4) 0.9496(3) 0.0978(3) 0.0713(7) Uani 1 1 d . . . . .
H4 H 0.442761 1.023063 0.125075 0.086 Uiso 1 1 calc R U . . .
C5 C 0.2527(3) 0.7638(3) 0.1339(3) 0.0579(6) Uani 1 1 d . . . . .
C6 C 0.3870(3) 0.5705(2) 0.2158(2) 0.0539(6) Uani 1 1 d . . . . .
C7 C 0.5289(3) 0.5783(2) 0.3064(2) 0.0530(5) Uani 1 1 d . . . . .
C8 C 0.6091(3) 0.6666(2) 0.4418(2) 0.0536(6) Uani 1 1 d . . . . .
C9 C 0.6162(3) 0.8053(3) 0.4676(3) 0.0607(6) Uani 1 1 d . . . . .
H9 H 0.573960 0.842842 0.398001 0.073 Uiso 1 1 calc R U . . .
C10 C 0.6853(3) 0.8874(3) 0.5955(3) 0.0684(7) Uani 1 1 d . . . . .
H10 H 0.688462 0.979675 0.611676 0.082 Uiso 1 1 calc R U . . .
C11 C 0.7500(3) 0.8334(3) 0.6999(3) 0.0682(7) Uani 1 1 d . . . . .
H11 H 0.796545 0.889342 0.785955 0.082 Uiso 1 1 calc R U . . .
C12 C 0.7455(3) 0.6966(3) 0.6763(3) 0.0649(7) Uani 1 1 d . . . . .
H12 H 0.789470 0.660341 0.746442 0.078 Uiso 1 1 calc R U . . .
C13 C 0.6755(3) 0.6133(3) 0.5483(3) 0.0592(6) Uani 1 1 d . . . . .
H13 H 0.672480 0.521024 0.532886 0.071 Uiso 1 1 calc R U . . .
C14 C 0.4825(3) 0.4129(2) 0.1242(2) 0.0547(6) Uani 1 1 d . . . . .
C15 C 0.4929(3) 0.3104(3) 0.0313(3) 0.0633(6) Uani 1 1 d . . . . .
H15 H 0.578708 0.279039 0.048648 0.076 Uiso 1 1 calc R U . . .
C16 C 0.3708(3) 0.2566(3) -0.0881(3) 0.0666(7) Uani 1 1 d . . . . .
H16 H 0.374698 0.188214 -0.152670 0.080 Uiso 1 1 calc R U . . .
C17 C 0.2415(3) 0.3033(3) -0.1134(3) 0.0658(7) Uani 1 1 d . . . . .
H17 H 0.160203 0.263490 -0.193689 0.079 Uiso 1 1 calc R U . . .
C18 C 0.2318(3) 0.4067(3) -0.0223(3) 0.0604(6) Uani 1 1 d . . . . .
H18 H 0.145814 0.437905 -0.040608 0.073 Uiso 1 1 calc R U . . .
C19 C 0.3554(3) 0.4640(2) 0.0990(2) 0.0538(6) Uani 1 1 d . . . . .
C20 C 0.7697(3) 0.3500(2) 0.3491(2) 0.0546(6) Uani 1 1 d . . . . .
C21 C 0.9105(3) 0.3270(3) 0.3835(3) 0.0679(7) Uani 1 1 d . . . . .
H21 H 0.982923 0.387525 0.376830 0.082 Uiso 1 1 calc R U . . .
C22 C 0.9437(3) 0.2156(3) 0.4274(4) 0.0805(9) Uani 1 1 d . . . . .
H22 H 1.038409 0.201617 0.450602 0.097 Uiso 1 1 calc R U . . .
C23 C 0.8371(4) 0.1246(3) 0.4370(4) 0.0816(9) Uani 1 1 d . . . . .
H23 H 0.859327 0.048490 0.465330 0.098 Uiso 1 1 calc R U . . .
C24 C 0.6976(4) 0.1470(3) 0.4045(4) 0.0779(8) Uani 1 1 d . . . . .
H24 H 0.625594 0.086406 0.411673 0.093 Uiso 1 1 calc R U . . .
C25 C 0.6643(3) 0.2593(3) 0.3612(3) 0.0650(7) Uani 1 1 d . . . . .
H25 H 0.570005 0.274056 0.340011 0.078 Uiso 1 1 calc R U . . .
C26 C 0.7404(3) 0.4740(3) 0.3008(3) 0.0589(6) Uani 1 1 d . . . . .
H7A H 0.799016 0.554031 0.373183 0.071 Uiso 1 1 calc R U . . .
H7B H 0.773759 0.474843 0.231103 0.071 Uiso 1 1 calc R U . . .
N1 N 0.5866(2) 0.4830(2) 0.2507(2) 0.0545(5) Uani 1 1 d . . . . .
N2 N 0.3687(3) 0.8685(2) 0.1774(2) 0.0634(6) Uani 1 1 d . . . . .
O1 O 0.1180(2) 0.5651(2) 0.1946(2) 0.0728(6) Uani 1 1 d . . . . .
S1 S 0.26511(7) 0.66103(6) 0.24879(6) 0.0591(3) Uani 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
C1 C5 1.377(4) . ?
C1 C2 1.386(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.365(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.373(4) . ?
C3 H3 0.9300 . ?
C4 N2 1.338(4) . ?
C4 H4 0.9300 . ?
C5 N2 1.338(3) . ?
C5 S1 1.816(3) . ?
C6 C7 1.389(3) . ?
C6 C19 1.444(3) . ?
C6 S1 1.748(3) . ?
C7 N1 1.380(3) . ?
C7 C8 1.468(3) . ?
C8 C9 1.394(4) . ?
C8 C13 1.399(3) . ?
C9 C10 1.379(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.382(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.379(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.385(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.387(4) . ?
C14 N1 1.388(3) . ?
C14 C19 1.403(3) . ?
C15 C16 1.383(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.400(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.377(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.405(3) . ?
C18 H18 0.9300 . ?
C20 C25 1.384(4) . ?
C20 C21 1.390(4) . ?
C20 C26 1.512(3) . ?
C21 C22 1.375(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.379(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.378(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.381(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 N1 1.459(3) . ?
C26 H7A 0.9700 . ?
C26 H7B 0.9700 . ?
O1 S1 1.493(2) . ?

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
C5 C1 C2 117.1(3) . . ?
C5 C1 H1 121.5 . . ?
C2 C1 H1 121.5 . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
N2 C4 C3 123.3(3) . . ?
N2 C4 H4 118.4 . . ?
C3 C4 H4 118.4 . . ?
N2 C5 C1 124.7(3) . . ?
N2 C5 S1 113.87(19) . . ?
C1 C5 S1 121.4(2) . . ?
C7 C6 C19 107.4(2) . . ?
C7 C6 S1 124.83(19) . . ?
C19 C6 S1 127.33(19) . . ?
N1 C7 C6 108.7(2) . . ?
N1 C7 C8 123.0(2) . . ?
C6 C7 C8 128.3(2) . . ?
C9 C8 C13 118.5(2) . . ?
C9 C8 C7 120.4(2) . . ?
C13 C8 C7 121.0(2) . . ?
C10 C9 C8 120.5(2) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.4(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 119.9(3) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.0(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C8 120.6(3) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
C15 C14 N1 129.3(2) . . ?
C15 C14 C19 122.3(2) . . ?
N1 C14 C19 108.5(2) . . ?
C16 C15 C14 117.4(3) . . ?
C16 C15 H15 121.3 . . ?
C14 C15 H15 121.3 . . ?
C15 C16 C17 121.1(3) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C18 C17 C16 121.6(3) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 118.2(3) . . ?
C17 C18 H18 120.9 . . ?
C19 C18 H18 120.9 . . ?
C14 C19 C18 119.4(2) . . ?
C14 C19 C6 106.3(2) . . ?
C18 C19 C6 134.3(2) . . ?
C25 C20 C21 118.6(2) . . ?
C25 C20 C26 123.5(2) . . ?
C21 C20 C26 117.9(2) . . ?
C22 C21 C20 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 120.3(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 119.6(3) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 120.2(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C20 120.7(3) . . ?
C24 C25 H25 119.7 . . ?
C20 C25 H25 119.7 . . ?
N1 C26 C20 115.0(2) . . ?
N1 C26 H7A 108.5 . . ?
C20 C26 H7A 108.5 . . ?
N1 C26 H7B 108.5 . . ?
C20 C26 H7B 108.5 . . ?
H7A C26 H7B 107.5 . . ?
C7 N1 C14 109.1(2) . . ?
C7 N1 C26 126.5(2) . . ?
C14 N1 C26 123.3(2) . . ?
C5 N2 C4 116.3(2) . . ?
O1 S1 C6 107.73(12) . . ?
O1 S1 C5 106.17(12) . . ?
C6 S1 C5 97.80(12) . . ?

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
C5 C1 C2 C3 -0.8(5) . . . . ?
C1 C2 C3 C4 0.5(5) . . . . ?
C2 C3 C4 N2 -0.2(5) . . . . ?
C2 C1 C5 N2 0.9(5) . . . . ?
C2 C1 C5 S1 178.5(2) . . . . ?
C19 C6 C7 N1 0.6(3) . . . . ?
S1 C6 C7 N1 173.75(17) . . . . ?
C19 C6 C7 C8 -177.2(2) . . . . ?
S1 C6 C7 C8 -4.1(4) . . . . ?
N1 C7 C8 C9 133.0(3) . . . . ?
C6 C7 C8 C9 -49.4(4) . . . . ?
N1 C7 C8 C13 -49.3(3) . . . . ?
C6 C7 C8 C13 128.3(3) . . . . ?
C13 C8 C9 C10 -0.9(4) . . . . ?
C7 C8 C9 C10 176.8(2) . . . . ?
C8 C9 C10 C11 0.7(4) . . . . ?
C9 C10 C11 C12 0.0(5) . . . . ?
C10 C11 C12 C13 -0.4(4) . . . . ?
C11 C12 C13 C8 0.2(4) . . . . ?
C9 C8 C13 C12 0.5(4) . . . . ?
C7 C8 C13 C12 -177.2(2) . . . . ?
N1 C14 C15 C16 179.4(2) . . . . ?
C19 C14 C15 C16 -1.6(4) . . . . ?
C14 C15 C16 C17 -0.5(4) . . . . ?
C15 C16 C17 C18 1.8(4) . . . . ?
C16 C17 C18 C19 -0.9(4) . . . . ?
C15 C14 C19 C18 2.4(4) . . . . ?
N1 C14 C19 C18 -178.4(2) . . . . ?
C15 C14 C19 C6 -178.5(2) . . . . ?
N1 C14 C19 C6 0.7(3) . . . . ?
C17 C18 C19 C14 -1.1(4) . . . . ?
C17 C18 C19 C6 -180.0(3) . . . . ?
C7 C6 C19 C14 -0.8(3) . . . . ?
S1 C6 C19 C14 -173.73(19) . . . . ?
C7 C6 C19 C18 178.1(3) . . . . ?
S1 C6 C19 C18 5.2(4) . . . . ?
C25 C20 C21 C22 0.7(4) . . . . ?
C26 C20 C21 C22 -179.6(3) . . . . ?
C20 C21 C22 C23 0.4(5) . . . . ?
C21 C22 C23 C24 -1.0(6) . . . . ?
C22 C23 C24 C25 0.6(6) . . . . ?
C23 C24 C25 C20 0.4(5) . . . . ?
C21 C20 C25 C24 -1.1(4) . . . . ?
C26 C20 C25 C24 179.2(3) . . . . ?
C25 C20 C26 N1 -7.7(4) . . . . ?
C21 C20 C26 N1 172.6(2) . . . . ?
C6 C7 N1 C14 -0.2(3) . . . . ?
C8 C7 N1 C14 177.8(2) . . . . ?
C6 C7 N1 C26 167.5(2) . . . . ?
C8 C7 N1 C26 -14.5(4) . . . . ?
C15 C14 N1 C7 178.8(3) . . . . ?
C19 C14 N1 C7 -0.3(3) . . . . ?
C15 C14 N1 C26 10.6(4) . . . . ?
C19 C14 N1 C26 -168.5(2) . . . . ?
C20 C26 N1 C7 113.5(3) . . . . ?
C20 C26 N1 C14 -80.5(3) . . . . ?
C1 C5 N2 C4 -0.7(4) . . . . ?
S1 C5 N2 C4 -178.4(2) . . . . ?
C3 C4 N2 C5 0.3(4) . . . . ?
C7 C6 S1 O1 -134.7(2) . . . . ?
C19 C6 S1 O1 37.0(2) . . . . ?
C7 C6 S1 C5 115.5(2) . . . . ?
C19 C6 S1 C5 -72.8(2) . . . . ?
N2 C5 S1 O1 170.85(19) . . . . ?
C1 C5 S1 O1 -7.0(3) . . . . ?
N2 C5 S1 C6 -78.1(2) . . . . ?
C1 C5 S1 C6 104.1(2) . . . . ?

_refine_diff_density_max         0.301
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.077

