# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

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

data_mv-68_auto
_database_code_depnum_ccdc_archive 'CCDC 2394330'
loop_
_audit_author_name
_audit_author_address
'Shashikant Tiwari'
;UNIVERSITY OF DELHI
India
;
_audit_update_record             
;
2024-10-28 deposited with the CCDC.	2025-12-22 downloaded from the CCDC.
;
_audit_creation_date             2024-10-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H37 N O4 S'
_chemical_formula_sum            'C35 H37 N O4 S'
_chemical_formula_weight         567.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S'
_chemical_oxdiff_usercomment     07-03-2024
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.4934(3)
_cell_length_b                   17.6933(5)
_cell_length_c                   16.8167(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.353(3)
_cell_angle_gamma                90
_cell_volume                     3080.73(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18640
_cell_measurement_temperature    142(60)
_cell_measurement_theta_max      31.1200
_cell_measurement_theta_min      3.3580
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.106a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.804
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32307
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.804
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.276
_diffrn_reflns_theta_min         3.107
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      142(60)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.804
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -3.00  26.00   0.50    6.09    --    5.69  29.00  -1.00   58
  2  ω    -68.00  18.00   0.50    6.09    --    5.69 -29.00-162.00  172
  3  ω    -11.00  27.00   0.50    6.09    --   -5.53 -99.00  90.00   76
  4  ω    -22.00  12.00   0.50    6.09    --   -5.53 -99.00-120.00   68
  5  ω    -19.00  18.00   0.50    6.09    --   -5.53  38.00-180.00   74
  6  ω     30.00  59.00   0.50    6.09    --   -5.53  38.00-180.00   58
  7  ω     32.00  79.00   0.50    6.09    --    5.69  29.00  -1.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0654678000
_diffrn_orient_matrix_UB_12      0.0026908000
_diffrn_orient_matrix_UB_13      0.0055013000
_diffrn_orient_matrix_UB_21      -0.0199254000
_diffrn_orient_matrix_UB_22      -0.0154465000
_diffrn_orient_matrix_UB_23      -0.0389376000
_diffrn_orient_matrix_UB_31      0.0035923000
_diffrn_orient_matrix_UB_32      -0.0368852000
_diffrn_orient_matrix_UB_33      0.0167493000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6253
_reflns_number_total             8098
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         8098
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0531
_refine_ls_restrained_S_all      1.157
_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)+(0.0785P)²+0.2276P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1543
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C6(H6), C2(H2), C12(H12), C35(H35), C25(H25), C31(H31), C26(H26),
 C34(H34), C41(H41), C32(H32), C37(H37), C33(H33), C40(H40), C39(H39), C38(H38)
2.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C19(H19A,H19B,H19C), C15(H15A,H15B,H15C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
;
_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
S9 S 0.65434(4) 0.49261(2) 0.86591(2) 0.02325(11) Uani 1 1 d . . . . .
O10 O 0.63913(12) 0.50773(7) 0.94811(7) 0.0311(3) Uani 1 1 d . . . . .
O11 O 0.75505(11) 0.44236(7) 0.85025(7) 0.0319(3) Uani 1 1 d . . . . .
O28 O 0.05939(12) 0.39878(8) 0.64323(7) 0.0379(3) Uani 1 1 d . . . . .
N22 N 0.22739(13) 0.43068(7) 0.74427(7) 0.0237(3) Uani 1 1 d . . . . .
C8 C 0.50491(14) 0.45477(8) 0.81513(8) 0.0207(3) Uani 1 1 d . . . . .
C1 C 0.47667(14) 0.33637(8) 0.73609(8) 0.0206(3) Uani 1 1 d . . . . .
C7 C 0.51327(14) 0.41057(8) 0.74141(8) 0.0197(3) Uani 1 1 d . . . . .
C23 C 0.26711(15) 0.44416(8) 0.82400(9) 0.0217(3) Uani 1 1 d . . . . .
C24 C 0.18523(16) 0.43850(9) 0.88052(9) 0.0261(3) Uani 1 1 d . . . . .
H24 H 0.216285 0.447502 0.935975 0.031 Uiso 1 1 calc R U . . .
C6 C 0.44301(15) 0.29637(8) 0.80466(9) 0.0222(3) Uani 1 1 d . . . . .
H6 H 0.461930 0.319559 0.856179 0.027 Uiso 1 1 calc R U . . .
C30 C 0.56230(15) 0.45153(8) 0.67558(8) 0.0218(3) Uani 1 1 d . . . . .
C2 C 0.45824(15) 0.29677(8) 0.65976(9) 0.0229(3) Uani 1 1 d . . . . .
H2 H 0.488148 0.319922 0.615269 0.028 Uiso 1 1 calc R U . . .
C27 C 0.10502(16) 0.41276(9) 0.72213(9) 0.0270(3) Uani 1 1 d . . . . .
C12 C 0.40179(15) 0.46672(8) 0.85140(8) 0.0221(3) Uani 1 1 d . . . . .
H12 H 0.418011 0.493177 0.901177 0.027 Uiso 1 1 calc R U . . .
C35 C 0.66867(17) 0.42487(9) 0.64340(10) 0.0281(3) Uani 1 1 d . . . . .
H35 H 0.706996 0.377886 0.661091 0.034 Uiso 1 1 calc R U . . .
C25 C 0.05609(17) 0.41930(9) 0.85442(10) 0.0299(3) Uani 1 1 d . . . . .
H25 H -0.002068 0.415147 0.891992 0.036 Uiso 1 1 calc R U . . .
O13 O 0.2959(2) 0.13160(9) 0.71067(9) 0.0762(7) Uani 1 1 d . . . . .
C36 C 0.67488(16) 0.58085(9) 0.82005(10) 0.0277(3) Uani 1 1 d . . . . .
C31 C 0.50614(16) 0.51996(9) 0.64836(10) 0.0280(3) Uani 1 1 d . . . . .
H31 H 0.434109 0.538785 0.669905 0.034 Uiso 1 1 calc R U . . .
C5 C 0.38622(16) 0.22794(8) 0.79929(9) 0.0267(3) Uani 1 1 d . . . . .
C3 C 0.40058(17) 0.22850(8) 0.64876(9) 0.0268(3) Uani 1 1 d . . . . .
C26 C 0.01434(17) 0.40658(9) 0.77442(10) 0.0304(3) Uani 1 1 d . . . . .
H26 H -0.073140 0.393985 0.754854 0.036 Uiso 1 1 calc R U . . .
C34 C 0.71836(19) 0.46664(10) 0.58588(11) 0.0356(4) Uani 1 1 d . . . . .
H34 H 0.791298 0.448662 0.564697 0.043 Uiso 1 1 calc R U . . .
C41 C 0.76832(19) 0.58909(10) 0.77134(11) 0.0363(4) Uani 1 1 d . . . . .
H41 H 0.821657 0.547748 0.761887 0.044 Uiso 1 1 calc R U . . .
C18 C 0.3732(2) 0.18952(9) 0.56637(10) 0.0334(4) Uani 1 1 d . . . . .
C14 C 0.3461(2) 0.18869(10) 0.87266(10) 0.0389(4) Uani 1 1 d . . . . .
C32 C 0.5556(2) 0.56085(10) 0.58950(11) 0.0385(4) Uani 1 1 d . . . . .
H32 H 0.516038 0.607039 0.570104 0.046 Uiso 1 1 calc R U . . .
C37 C 0.5970(2) 0.64080(10) 0.83519(13) 0.0411(4) Uani 1 1 d . . . . .
H37 H 0.533980 0.634432 0.869275 0.049 Uiso 1 1 calc R U . . .
C4 C 0.3564(2) 0.19125(10) 0.71887(10) 0.0377(4) Uani 1 1 d . . . . .
C33 C 0.6616(2) 0.53455(11) 0.55933(11) 0.0418(4) Uani 1 1 d . . . . .
H33 H 0.696026 0.563243 0.520023 0.050 Uiso 1 1 calc R U . . .
C29 C 0.1517(2) 0.40435(12) 0.58955(10) 0.0391(4) Uani 1 1 d . . . . .
H29A H 0.108899 0.394649 0.534256 0.059 Uiso 1 1 calc R U . . .
H29B H 0.220341 0.367005 0.604737 0.059 Uiso 1 1 calc R U . . .
H29C H 0.189196 0.455215 0.592909 0.059 Uiso 1 1 calc R U . . .
C19 C 0.4457(3) 0.11417(10) 0.56968(11) 0.0468(5) Uani 1 1 d . . . . .
H19A H 0.538608 0.123789 0.574592 0.070 Uiso 1 1 calc R U . . .
H19B H 0.416257 0.085514 0.520236 0.070 Uiso 1 1 calc R U . . .
H19C H 0.428575 0.084984 0.616344 0.070 Uiso 1 1 calc R U . . .
C40 C 0.7824(2) 0.65937(11) 0.73648(13) 0.0461(5) Uani 1 1 d . . . . .
H40 H 0.845723 0.666087 0.702621 0.055 Uiso 1 1 calc R U . . .
C15 C 0.3927(3) 0.23221(11) 0.95015(11) 0.0507(6) Uani 1 1 d . . . . .
H15A H 0.486228 0.239881 0.956047 0.076 Uiso 1 1 calc R U . . .
H15B H 0.372527 0.203371 0.996284 0.076 Uiso 1 1 calc R U . . .
H15C H 0.349206 0.281371 0.947929 0.076 Uiso 1 1 calc R U . . .
C39 C 0.7057(2) 0.71884(11) 0.75064(13) 0.0495(5) Uani 1 1 d . . . . .
H39 H 0.716352 0.766511 0.726559 0.059 Uiso 1 1 calc R U . . .
C20 C 0.4172(3) 0.23803(10) 0.50078(11) 0.0525(6) Uani 1 1 d . . . . .
H20A H 0.372207 0.286738 0.497675 0.079 Uiso 1 1 calc R U . . .
H20B H 0.397036 0.212006 0.448812 0.079 Uiso 1 1 calc R U . . .
H20C H 0.510563 0.246465 0.513766 0.079 Uiso 1 1 calc R U . . .
C38 C 0.6129(2) 0.71019(11) 0.79970(14) 0.0516(5) Uani 1 1 d . . . . .
H38 H 0.559968 0.751771 0.809064 0.062 Uiso 1 1 calc R U . . .
C21 C 0.2274(3) 0.17591(15) 0.54230(15) 0.0624(7) Uani 1 1 d . . . . .
H21A H 0.198950 0.138277 0.578441 0.094 Uiso 1 1 calc R U . . .
H21B H 0.209312 0.157375 0.486693 0.094 Uiso 1 1 calc R U . . .
H21C H 0.180820 0.223401 0.546434 0.094 Uiso 1 1 calc R U . . .
C16 C 0.1977(3) 0.18751(16) 0.86166(15) 0.0678(8) Uani 1 1 d . . . . .
H16A H 0.164820 0.239425 0.856849 0.102 Uiso 1 1 calc R U . . .
H16B H 0.170254 0.163120 0.908386 0.102 Uiso 1 1 calc R U . . .
H16C H 0.163517 0.159228 0.812718 0.102 Uiso 1 1 calc R U . . .
C17 C 0.4017(3) 0.10904(12) 0.88212(15) 0.0701(9) Uani 1 1 d . . . . .
H17A H 0.363412 0.078087 0.836050 0.105 Uiso 1 1 calc R U . . .
H17B H 0.381964 0.086594 0.931981 0.105 Uiso 1 1 calc R U . . .
H17C H 0.495566 0.111208 0.884398 0.105 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
S9 O10 1.4420(11) . ?
S9 O11 1.4378(12) . ?
S9 C8 1.7892(15) . ?
S9 C36 1.7700(16) . ?
O28 C27 1.3581(19) . ?
O28 C29 1.431(2) . ?
N22 C23 1.3589(19) . ?
N22 C27 1.316(2) . ?
C8 C7 1.4804(18) . ?
C8 C12 1.342(2) . ?
C1 C7 1.367(2) . ?
C1 C6 1.4449(19) . ?
C1 C2 1.4475(19) . ?
C7 C30 1.4835(18) . ?
C23 C24 1.384(2) . ?
C23 C12 1.469(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.397(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.346(2) . ?
C30 C35 1.399(2) . ?
C30 C31 1.391(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.350(2) . ?
C27 C26 1.401(2) . ?
C12 H12 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.385(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.364(2) . ?
O13 C4 1.228(2) . ?
C36 C41 1.384(2) . ?
C36 C37 1.387(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.393(2) . ?
C5 C14 1.533(2) . ?
C5 C4 1.487(2) . ?
C3 C18 1.533(2) . ?
C3 C4 1.489(2) . ?
C26 H26 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.382(3) . ?
C41 H41 0.9500 . ?
C41 C40 1.393(3) . ?
C18 C19 1.531(3) . ?
C18 C20 1.527(2) . ?
C18 C21 1.537(3) . ?
C14 C15 1.524(3) . ?
C14 C16 1.538(3) . ?
C14 C17 1.524(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.377(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.387(3) . ?
C33 H33 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C39 1.369(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C39 H39 0.9500 . ?
C39 C38 1.384(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C38 H38 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 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
O10 S9 C8 107.58(7) . . ?
O10 S9 C36 107.12(7) . . ?
O11 S9 O10 119.31(7) . . ?
O11 S9 C8 107.12(7) . . ?
O11 S9 C36 108.69(8) . . ?
C36 S9 C8 106.34(7) . . ?
C27 O28 C29 115.87(14) . . ?
C27 N22 C23 116.74(13) . . ?
C7 C8 S9 115.52(10) . . ?
C12 C8 S9 115.65(11) . . ?
C12 C8 C7 128.72(13) . . ?
C7 C1 C6 121.38(13) . . ?
C7 C1 C2 121.24(13) . . ?
C6 C1 C2 117.12(13) . . ?
C8 C7 C30 116.21(12) . . ?
C1 C7 C8 120.54(12) . . ?
C1 C7 C30 123.25(12) . . ?
N22 C23 C24 122.66(15) . . ?
N22 C23 C12 118.83(13) . . ?
C24 C23 C12 118.50(14) . . ?
C23 C24 H24 120.6 . . ?
C23 C24 C25 118.71(15) . . ?
C25 C24 H24 120.6 . . ?
C1 C6 H6 118.3 . . ?
C5 C6 C1 123.37(13) . . ?
C5 C6 H6 118.3 . . ?
C35 C30 C7 121.28(13) . . ?
C31 C30 C7 119.41(13) . . ?
C31 C30 C35 119.22(13) . . ?
C1 C2 H2 118.4 . . ?
C3 C2 C1 123.15(13) . . ?
C3 C2 H2 118.4 . . ?
O28 C27 C26 115.56(15) . . ?
N22 C27 O28 119.54(14) . . ?
N22 C27 C26 124.90(15) . . ?
C8 C12 C23 128.33(13) . . ?
C8 C12 H12 115.8 . . ?
C23 C12 H12 115.8 . . ?
C30 C35 H35 119.8 . . ?
C34 C35 C30 120.32(15) . . ?
C34 C35 H35 119.8 . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.32(15) . . ?
C26 C25 H25 120.3 . . ?
C41 C36 S9 119.94(14) . . ?
C41 C36 C37 121.53(16) . . ?
C37 C36 S9 118.52(13) . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 119.94(15) . . ?
C32 C31 H31 120.0 . . ?
C6 C5 C14 122.00(14) . . ?
C6 C5 C4 118.63(13) . . ?
C4 C5 C14 119.30(14) . . ?
C2 C3 C18 122.72(14) . . ?
C2 C3 C4 118.54(14) . . ?
C4 C3 C18 118.68(14) . . ?
C27 C26 H26 121.2 . . ?
C25 C26 C27 117.66(16) . . ?
C25 C26 H26 121.2 . . ?
C35 C34 H34 120.1 . . ?
C33 C34 C35 119.88(16) . . ?
C33 C34 H34 120.1 . . ?
C36 C41 H41 120.7 . . ?
C36 C41 C40 118.50(18) . . ?
C40 C41 H41 120.8 . . ?
C3 C18 C21 109.93(15) . . ?
C19 C18 C3 109.87(14) . . ?
C19 C18 C21 109.91(17) . . ?
C20 C18 C3 111.46(14) . . ?
C20 C18 C19 108.00(16) . . ?
C20 C18 C21 107.63(18) . . ?
C5 C14 C16 108.32(17) . . ?
C15 C14 C5 111.55(14) . . ?
C15 C14 C16 106.71(18) . . ?
C17 C14 C5 110.62(16) . . ?
C17 C14 C15 108.29(19) . . ?
C17 C14 C16 111.3(2) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.21(16) . . ?
C33 C32 H32 119.9 . . ?
C36 C37 H37 120.6 . . ?
C38 C37 C36 118.86(18) . . ?
C38 C37 H37 120.6 . . ?
O13 C4 C5 120.40(15) . . ?
O13 C4 C3 120.89(16) . . ?
C5 C4 C3 118.71(14) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 C34 120.41(15) . . ?
C32 C33 H33 119.8 . . ?
O28 C29 H29A 109.5 . . ?
O28 C29 H29B 109.5 . . ?
O28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C41 C40 H40 119.8 . . ?
C39 C40 C41 120.49(18) . . ?
C39 C40 H40 119.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C40 C39 H39 119.7 . . ?
C40 C39 C38 120.64(18) . . ?
C38 C39 H39 119.7 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0(2) . . ?
C39 C38 H38 120.0 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
S9 C8 C7 C1 119.86(14) . . . . ?
S9 C8 C7 C30 -60.37(16) . . . . ?
S9 C8 C12 C23 178.70(12) . . . . ?
S9 C36 C41 C40 -179.69(15) . . . . ?
S9 C36 C37 C38 179.77(17) . . . . ?
O10 S9 C8 C7 -158.68(10) . . . . ?
O10 S9 C8 C12 17.76(13) . . . . ?
O10 S9 C36 C41 136.47(14) . . . . ?
O10 S9 C36 C37 -42.57(16) . . . . ?
O11 S9 C8 C7 -29.27(12) . . . . ?
O11 S9 C8 C12 147.17(11) . . . . ?
O11 S9 C36 C41 6.31(16) . . . . ?
O11 S9 C36 C37 -172.73(14) . . . . ?
O28 C27 C26 C25 179.29(14) . . . . ?
N22 C23 C24 C25 -1.0(2) . . . . ?
N22 C23 C12 C8 -22.6(2) . . . . ?
N22 C27 C26 C25 -0.7(3) . . . . ?
C8 S9 C36 C41 -108.71(15) . . . . ?
C8 S9 C36 C37 72.25(16) . . . . ?
C8 C7 C30 C35 124.32(15) . . . . ?
C8 C7 C30 C31 -52.0(2) . . . . ?
C1 C7 C30 C35 -55.9(2) . . . . ?
C1 C7 C30 C31 127.72(16) . . . . ?
C1 C6 C5 C14 -177.10(16) . . . . ?
C1 C6 C5 C4 0.0(3) . . . . ?
C1 C2 C3 C18 175.68(15) . . . . ?
C1 C2 C3 C4 -1.4(3) . . . . ?
C7 C8 C12 C23 -5.4(3) . . . . ?
C7 C1 C6 C5 168.51(16) . . . . ?
C7 C1 C2 C3 -167.79(16) . . . . ?
C7 C30 C35 C34 -175.55(15) . . . . ?
C7 C30 C31 C32 176.71(16) . . . . ?
C23 N22 C27 O28 179.86(13) . . . . ?
C23 N22 C27 C26 -0.1(2) . . . . ?
C23 C24 C25 C26 0.1(2) . . . . ?
C24 C23 C12 C8 158.30(15) . . . . ?
C24 C25 C26 C27 0.7(2) . . . . ?
C6 C1 C7 C8 -7.2(2) . . . . ?
C6 C1 C7 C30 173.08(14) . . . . ?
C6 C1 C2 C3 6.5(2) . . . . ?
C6 C5 C14 C15 -6.6(3) . . . . ?
C6 C5 C14 C16 110.5(2) . . . . ?
C6 C5 C14 C17 -127.2(2) . . . . ?
C6 C5 C4 O13 -174.4(2) . . . . ?
C6 C5 C4 C3 5.2(3) . . . . ?
C30 C35 C34 C33 -0.8(3) . . . . ?
C30 C31 C32 C33 -1.4(3) . . . . ?
C2 C1 C7 C8 166.90(14) . . . . ?
C2 C1 C7 C30 -12.9(2) . . . . ?
C2 C1 C6 C5 -5.8(2) . . . . ?
C2 C3 C18 C19 118.81(19) . . . . ?
C2 C3 C18 C20 -0.9(3) . . . . ?
C2 C3 C18 C21 -120.1(2) . . . . ?
C2 C3 C4 O13 175.1(2) . . . . ?
C2 C3 C4 C5 -4.5(3) . . . . ?
C27 N22 C23 C24 1.0(2) . . . . ?
C27 N22 C23 C12 -178.08(13) . . . . ?
C12 C8 C7 C1 -56.0(2) . . . . ?
C12 C8 C7 C30 123.74(17) . . . . ?
C12 C23 C24 C25 178.07(14) . . . . ?
C35 C30 C31 C32 0.3(2) . . . . ?
C35 C34 C33 C32 -0.3(3) . . . . ?
C36 S9 C8 C7 86.82(12) . . . . ?
C36 S9 C8 C12 -96.74(12) . . . . ?
C36 C41 C40 C39 0.3(3) . . . . ?
C36 C37 C38 C39 -0.5(3) . . . . ?
C31 C30 C35 C34 0.8(2) . . . . ?
C31 C32 C33 C34 1.3(3) . . . . ?
C41 C36 C37 C38 0.7(3) . . . . ?
C41 C40 C39 C38 -0.1(3) . . . . ?
C18 C3 C4 O13 -2.1(3) . . . . ?
C18 C3 C4 C5 178.27(16) . . . . ?
C14 C5 C4 O13 2.8(3) . . . . ?
C14 C5 C4 C3 -177.58(17) . . . . ?
C37 C36 C41 C40 -0.7(3) . . . . ?
C4 C5 C14 C15 176.23(19) . . . . ?
C4 C5 C14 C16 -66.6(2) . . . . ?
C4 C5 C14 C17 55.6(3) . . . . ?
C4 C3 C18 C19 -64.1(2) . . . . ?
C4 C3 C18 C20 176.24(18) . . . . ?
C4 C3 C18 C21 57.0(2) . . . . ?
C29 O28 C27 N22 0.5(2) . . . . ?
C29 O28 C27 C26 -179.49(15) . . . . ?
C40 C39 C38 C37 0.1(4) . . . . ?

_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 1.306
_oxdiff_exptl_absorpt_empirical_full_min 0.754
# start Validation Reply Form
_vrf_PLAT910_mv-68_auto          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: Some reflections had to be omitted in the refinement for technical
reasons.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_mv-15-l_auto
_database_code_depnum_ccdc_archive 'CCDC 2424592'
loop_
_audit_author_name
_audit_author_address
'Shashikant Tiwari'
;UNIVERSITY OF DELHI
India
;
_audit_update_record             
;
2025-02-17 deposited with the CCDC.	2025-12-22 downloaded from the CCDC.
;
_audit_creation_date             2024-11-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H35 N O4'
_chemical_formula_sum            'C31 H35 N O4'
_chemical_formula_weight         485.60
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N'
_chemical_oxdiff_usercomment     19-11-2024
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.2331(3)
_cell_length_b                   14.1143(4)
_cell_length_c                   20.5532(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.619(3)
_cell_angle_gamma                90
_cell_volume                     2654.82(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10310
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.7790
_cell_measurement_theta_min      1.8390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.106a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.781
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23182
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.781
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.066
_diffrn_reflns_theta_min         1.755
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.781
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00   2.00   0.50    2.00    --   -5.38 -99.00 120.00   50
  2  ω      1.00  27.00   0.50    2.00    --   -5.38 -99.00  60.00   52
  3  ω    -12.00  22.00   0.50    2.00    --   -5.38 -99.00-150.00   68
  4  ω    -63.00  21.00   0.50    2.00    --    5.54 -63.00-142.00  168
  5  ω     -1.00  77.00   0.50    2.00    --    5.54  63.00  -5.00  156
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0692123000
_diffrn_orient_matrix_UB_12      0.0103398000
_diffrn_orient_matrix_UB_13      0.0179416000
_diffrn_orient_matrix_UB_21      -0.0112562000
_diffrn_orient_matrix_UB_22      -0.0356459000
_diffrn_orient_matrix_UB_23      0.0231161000
_diffrn_orient_matrix_UB_31      0.0330260000
_diffrn_orient_matrix_UB_32      -0.0338836000
_diffrn_orient_matrix_UB_33      -0.0188654000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5039
_reflns_number_total             6652
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.0046(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6652
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0477
_refine_ls_restrained_S_all      1.046
_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)+(0.0704P)²+0.5053P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1396
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C36(H36), C6(H6), C13(H13), C32(H32), C35(H35), C34(H34), C33(H33),
 C25(H25), C27(H27), C26(H26)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C20(H20A,H20B,H20C), C17(H17A,H17B,H17C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C18(H18A,H18B,H18C), C11(H11A,H11B,H11C), C30(H30A,
 H30B,H30C)
;
_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
O14 O 0.14117(12) 0.84342(7) 0.57301(5) 0.0307(2) Uani 1 1 d . . . . .
O10 O 0.17382(11) 0.57164(7) 0.28574(5) 0.0294(2) Uani 1 1 d . . . . .
O12 O 0.28071(14) 0.42791(7) 0.29500(5) 0.0364(3) Uani 1 1 d . . . . .
O29 O 0.53557(14) 0.55209(9) 0.14994(6) 0.0445(3) Uani 1 1 d . . . . .
N23 N 0.50466(13) 0.58155(8) 0.25750(6) 0.0263(3) Uani 1 1 d . . . . .
C4 C 0.17569(14) 0.77371(8) 0.54217(6) 0.0204(3) Uani 1 1 d . . . . .
C5 C 0.19743(14) 0.67919(8) 0.57465(6) 0.0190(3) Uani 1 1 d . . . . .
C3 C 0.19659(14) 0.78178(8) 0.47208(6) 0.0198(3) Uani 1 1 d . . . . .
C2 C 0.23510(14) 0.70374(8) 0.44036(7) 0.0200(3) Uani 1 1 d . . . . .
H2 H 0.249627 0.709765 0.396631 0.024 Uiso 1 1 calc R U . . .
C15 C 0.17327(15) 0.87780(9) 0.43737(7) 0.0234(3) Uani 1 1 d . . . . .
C36 C 0.39652(14) 0.37054(9) 0.43936(7) 0.0226(3) Uani 1 1 d . . . . .
H36 H 0.469639 0.391546 0.415796 0.027 Uiso 1 1 calc R U . . .
C1 C 0.25501(13) 0.61119(8) 0.47074(7) 0.0195(3) Uani 1 1 d . . . . .
C8 C 0.35756(14) 0.55228(8) 0.37271(6) 0.0197(3) Uani 1 1 d . . . . .
C6 C 0.23284(13) 0.60447(8) 0.53877(6) 0.0194(3) Uani 1 1 d . . . . .
H6 H 0.243500 0.545511 0.559044 0.023 Uiso 1 1 calc R U . . .
C7 C 0.29785(13) 0.53502(8) 0.43536(6) 0.0185(3) Uani 1 1 d . . . . .
C9 C 0.27213(15) 0.50824(9) 0.31274(7) 0.0227(3) Uani 1 1 d . . . . .
C13 C 0.47606(14) 0.60685(8) 0.37086(7) 0.0220(3) Uani 1 1 d . . . . .
H13 H 0.517444 0.632889 0.410587 0.026 Uiso 1 1 calc R U . . .
C19 C 0.18528(14) 0.67097(9) 0.64788(7) 0.0217(3) Uani 1 1 d . . . . .
C31 C 0.29158(14) 0.43499(8) 0.45603(6) 0.0190(3) Uani 1 1 d . . . . .
C24 C 0.54738(15) 0.62996(9) 0.31348(7) 0.0241(3) Uani 1 1 d . . . . .
C32 C 0.18002(14) 0.39992(9) 0.48940(7) 0.0226(3) Uani 1 1 d . . . . .
H32 H 0.107116 0.440647 0.499594 0.027 Uiso 1 1 calc R U . . .
C35 C 0.39276(16) 0.27602(10) 0.45750(7) 0.0284(3) Uani 1 1 d . . . . .
H35 H 0.463910 0.234461 0.446603 0.034 Uiso 1 1 calc R U . . .
C16 C 0.20632(18) 0.87246(10) 0.36640(7) 0.0310(3) Uani 1 1 d . . . . .
H16A H 0.305118 0.851526 0.365976 0.046 Uiso 1 1 calc R U . . .
H16B H 0.194043 0.933994 0.346535 0.046 Uiso 1 1 calc R U . . .
H16C H 0.140511 0.828500 0.342180 0.046 Uiso 1 1 calc R U . . .
C20 C 0.03266(16) 0.70110(10) 0.66237(7) 0.0286(3) Uani 1 1 d . . . . .
H20A H 0.013290 0.764833 0.647374 0.043 Uiso 1 1 calc R U . . .
H20B H 0.028980 0.697898 0.708774 0.043 Uiso 1 1 calc R U . . .
H20C H -0.039532 0.659356 0.639989 0.043 Uiso 1 1 calc R U . . .
C17 C 0.01343(17) 0.90957(10) 0.43556(8) 0.0317(3) Uani 1 1 d . . . . .
H17A H -0.049284 0.866543 0.408833 0.048 Uiso 1 1 calc R U . . .
H17B H 0.002023 0.972210 0.417405 0.048 Uiso 1 1 calc R U . . .
H17C H -0.012203 0.909790 0.479328 0.048 Uiso 1 1 calc R U . . .
C34 C 0.28343(17) 0.24333(9) 0.49179(8) 0.0298(3) Uani 1 1 d . . . . .
H34 H 0.281447 0.180067 0.504296 0.036 Uiso 1 1 calc R U . . .
C33 C 0.17680(16) 0.30556(10) 0.50738(7) 0.0277(3) Uani 1 1 d . . . . .
H33 H 0.102725 0.283680 0.530061 0.033 Uiso 1 1 calc R U . . .
C28 C 0.57274(17) 0.60043(11) 0.20661(8) 0.0329(3) Uani 1 1 d . . . . .
C25 C 0.65614(17) 0.69835(10) 0.31817(9) 0.0329(3) Uani 1 1 d . . . . .
H25 H 0.683326 0.730634 0.357336 0.039 Uiso 1 1 calc R U . . .
C21 C 0.2114(2) 0.56923(10) 0.67230(8) 0.0361(4) Uani 1 1 d . . . . .
H21A H 0.140587 0.528054 0.648372 0.054 Uiso 1 1 calc R U . . .
H21B H 0.202041 0.566234 0.718226 0.054 Uiso 1 1 calc R U . . .
H21C H 0.307840 0.549568 0.665642 0.054 Uiso 1 1 calc R U . . .
C22 C 0.30289(17) 0.73363(11) 0.68681(7) 0.0309(3) Uani 1 1 d . . . . .
H22A H 0.398014 0.712066 0.679493 0.046 Uiso 1 1 calc R U . . .
H22B H 0.294221 0.729750 0.732761 0.046 Uiso 1 1 calc R U . . .
H22C H 0.289770 0.798147 0.672432 0.046 Uiso 1 1 calc R U . . .
C18 C 0.27695(18) 0.95214(10) 0.47324(8) 0.0333(3) Uani 1 1 d . . . . .
H18A H 0.250658 0.963067 0.516266 0.050 Uiso 1 1 calc R U . . .
H18B H 0.269114 1.010311 0.448826 0.050 Uiso 1 1 calc R U . . .
H18C H 0.375672 0.929354 0.476987 0.050 Uiso 1 1 calc R U . . .
C11 C 0.07523(18) 0.54035(13) 0.22931(8) 0.0387(4) Uani 1 1 d . . . . .
H11A H 0.115518 0.555935 0.189935 0.058 Uiso 1 1 calc R U . . .
H11B H -0.017450 0.571310 0.228928 0.058 Uiso 1 1 calc R U . . .
H11C H 0.062154 0.473007 0.231590 0.058 Uiso 1 1 calc R U . . .
C27 C 0.68370(18) 0.66775(12) 0.20637(9) 0.0410(4) Uani 1 1 d . . . . .
H27 H 0.728612 0.678213 0.169100 0.049 Uiso 1 1 calc R U . . .
C26 C 0.72384(18) 0.71766(12) 0.26287(9) 0.0413(4) Uani 1 1 d . . . . .
H26 H 0.795685 0.764094 0.264432 0.050 Uiso 1 1 calc R U . . .
C30 C 0.4266(2) 0.48067(14) 0.15042(9) 0.0505(5) Uani 1 1 d . . . . .
H30A H 0.422124 0.443400 0.111138 0.076 Uiso 1 1 calc R U . . .
H30B H 0.333439 0.509944 0.152441 0.076 Uiso 1 1 calc R U . . .
H30C H 0.450798 0.440567 0.188019 0.076 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
O14 C4 1.2349(15) . ?
O10 C9 1.3413(17) . ?
O10 C11 1.4453(19) . ?
O12 C9 1.1968(16) . ?
O29 C28 1.354(2) . ?
O29 C30 1.425(2) . ?
N23 C24 1.3514(19) . ?
N23 C28 1.3170(18) . ?
C4 C5 1.4934(17) . ?
C4 C3 1.4830(18) . ?
C5 C6 1.3514(17) . ?
C5 C19 1.5285(18) . ?
C3 C2 1.3515(17) . ?
C3 C15 1.5333(17) . ?
C2 H2 0.9300 . ?
C2 C1 1.4491(17) . ?
C15 C16 1.5312(19) . ?
C15 C17 1.538(2) . ?
C15 C18 1.541(2) . ?
C36 H36 0.9300 . ?
C36 C31 1.4042(17) . ?
C36 C35 1.3868(19) . ?
C1 C6 1.4429(18) . ?
C1 C7 1.3848(17) . ?
C8 C7 1.4865(18) . ?
C8 C9 1.5066(19) . ?
C8 C13 1.3427(18) . ?
C6 H6 0.9300 . ?
C7 C31 1.4778(17) . ?
C13 H13 0.9300 . ?
C13 C24 1.4618(18) . ?
C19 C20 1.5383(19) . ?
C19 C21 1.5297(19) . ?
C19 C22 1.540(2) . ?
C31 C32 1.4013(18) . ?
C24 C25 1.387(2) . ?
C32 H32 0.9300 . ?
C32 C33 1.3836(19) . ?
C35 H35 0.9300 . ?
C35 C34 1.385(2) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C34 H34 0.9300 . ?
C34 C33 1.388(2) . ?
C33 H33 0.9300 . ?
C28 C27 1.398(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.395(2) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C27 H27 0.9300 . ?
C27 C26 1.367(3) . ?
C26 H26 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 O10 C11 116.60(12) . . ?
C28 O29 C30 116.68(13) . . ?
C28 N23 C24 117.24(13) . . ?
O14 C4 C5 120.73(12) . . ?
O14 C4 C3 120.87(11) . . ?
C3 C4 C5 118.40(10) . . ?
C4 C5 C19 119.00(10) . . ?
C6 C5 C4 118.76(11) . . ?
C6 C5 C19 122.19(11) . . ?
C4 C3 C15 119.45(11) . . ?
C2 C3 C4 118.85(11) . . ?
C2 C3 C15 121.70(12) . . ?
C3 C2 H2 118.2 . . ?
C3 C2 C1 123.59(12) . . ?
C1 C2 H2 118.2 . . ?
C3 C15 C17 110.12(11) . . ?
C3 C15 C18 109.83(12) . . ?
C16 C15 C3 111.49(11) . . ?
C16 C15 C17 107.65(12) . . ?
C16 C15 C18 107.45(12) . . ?
C17 C15 C18 110.26(12) . . ?
C31 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C35 C36 C31 120.99(13) . . ?
C6 C1 C2 116.79(11) . . ?
C7 C1 C2 120.15(12) . . ?
C7 C1 C6 123.03(11) . . ?
C7 C8 C9 115.28(11) . . ?
C13 C8 C7 121.04(12) . . ?
C13 C8 C9 123.63(12) . . ?
C5 C6 C1 123.58(11) . . ?
C5 C6 H6 118.2 . . ?
C1 C6 H6 118.2 . . ?
C1 C7 C8 119.49(11) . . ?
C1 C7 C31 124.47(11) . . ?
C31 C7 C8 116.03(10) . . ?
O10 C9 C8 108.38(11) . . ?
O12 C9 O10 125.07(13) . . ?
O12 C9 C8 126.26(13) . . ?
C8 C13 H13 116.3 . . ?
C8 C13 C24 127.35(13) . . ?
C24 C13 H13 116.3 . . ?
C5 C19 C20 111.00(11) . . ?
C5 C19 C21 111.43(11) . . ?
C5 C19 C22 109.23(11) . . ?
C20 C19 C22 109.98(11) . . ?
C21 C19 C20 107.72(12) . . ?
C21 C19 C22 107.40(12) . . ?
C36 C31 C7 119.61(11) . . ?
C32 C31 C36 117.80(11) . . ?
C32 C31 C7 122.52(11) . . ?
N23 C24 C13 117.54(12) . . ?
N23 C24 C25 122.54(13) . . ?
C25 C24 C13 119.91(14) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 120.93(13) . . ?
C33 C32 H32 119.5 . . ?
C36 C35 H35 119.9 . . ?
C34 C35 C36 120.22(13) . . ?
C34 C35 H35 119.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C35 C34 H34 120.2 . . ?
C35 C34 C33 119.59(13) . . ?
C33 C34 H34 120.2 . . ?
C32 C33 C34 120.42(13) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
O29 C28 C27 116.22(14) . . ?
N23 C28 O29 119.20(15) . . ?
N23 C28 C27 124.58(16) . . ?
C24 C25 H25 120.7 . . ?
C24 C25 C26 118.55(16) . . ?
C26 C25 H25 120.7 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O10 C11 H11A 109.5 . . ?
O10 C11 H11B 109.5 . . ?
O10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C28 C27 H27 121.2 . . ?
C26 C27 C28 117.63(15) . . ?
C26 C27 H27 121.2 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.43(15) . . ?
C27 C26 H26 120.3 . . ?
O29 C30 H30A 109.5 . . ?
O29 C30 H30B 109.5 . . ?
O29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
O14 C4 C5 C6 178.93(12) . . . . ?
O14 C4 C5 C19 -3.61(19) . . . . ?
O14 C4 C3 C2 179.66(13) . . . . ?
O14 C4 C3 C15 -0.70(19) . . . . ?
O29 C28 C27 C26 -179.92(14) . . . . ?
N23 C24 C25 C26 0.0(2) . . . . ?
N23 C28 C27 C26 -0.3(2) . . . . ?
C4 C5 C6 C1 1.77(19) . . . . ?
C4 C5 C19 C20 60.14(15) . . . . ?
C4 C5 C19 C21 -179.79(12) . . . . ?
C4 C5 C19 C22 -61.29(15) . . . . ?
C4 C3 C2 C1 1.11(19) . . . . ?
C4 C3 C15 C16 177.59(12) . . . . ?
C4 C3 C15 C17 -62.99(16) . . . . ?
C4 C3 C15 C18 58.61(16) . . . . ?
C5 C4 C3 C2 -0.32(18) . . . . ?
C5 C4 C3 C15 179.32(11) . . . . ?
C3 C4 C5 C6 -1.09(18) . . . . ?
C3 C4 C5 C19 176.37(11) . . . . ?
C3 C2 C1 C6 -0.51(19) . . . . ?
C3 C2 C1 C7 -178.52(12) . . . . ?
C2 C3 C15 C16 -2.78(18) . . . . ?
C2 C3 C15 C17 116.64(14) . . . . ?
C2 C3 C15 C18 -121.76(14) . . . . ?
C2 C1 C6 C5 -1.03(18) . . . . ?
C2 C1 C7 C8 14.72(18) . . . . ?
C2 C1 C7 C31 -166.56(12) . . . . ?
C15 C3 C2 C1 -178.53(12) . . . . ?
C36 C31 C32 C33 2.3(2) . . . . ?
C36 C35 C34 C33 0.6(2) . . . . ?
C1 C7 C31 C36 -147.70(13) . . . . ?
C1 C7 C31 C32 35.39(19) . . . . ?
C8 C7 C31 C36 31.06(17) . . . . ?
C8 C7 C31 C32 -145.85(12) . . . . ?
C8 C13 C24 N23 -10.3(2) . . . . ?
C8 C13 C24 C25 170.66(13) . . . . ?
C6 C5 C19 C20 -122.49(13) . . . . ?
C6 C5 C19 C21 -2.43(18) . . . . ?
C6 C5 C19 C22 116.08(14) . . . . ?
C6 C1 C7 C8 -163.16(12) . . . . ?
C6 C1 C7 C31 15.56(19) . . . . ?
C7 C1 C6 C5 176.92(13) . . . . ?
C7 C8 C9 O10 91.65(13) . . . . ?
C7 C8 C9 O12 -82.38(17) . . . . ?
C7 C8 C13 C24 179.78(11) . . . . ?
C7 C31 C32 C33 179.30(13) . . . . ?
C9 C8 C7 C1 -119.26(13) . . . . ?
C9 C8 C7 C31 61.91(15) . . . . ?
C9 C8 C13 C24 -3.1(2) . . . . ?
C13 C8 C7 C1 58.13(17) . . . . ?
C13 C8 C7 C31 -120.70(13) . . . . ?
C13 C8 C9 O10 -85.66(15) . . . . ?
C13 C8 C9 O12 100.31(17) . . . . ?
C13 C24 C25 C26 178.92(13) . . . . ?
C19 C5 C6 C1 -175.60(11) . . . . ?
C31 C36 C35 C34 0.9(2) . . . . ?
C31 C32 C33 C34 -0.9(2) . . . . ?
C24 N23 C28 O29 178.58(12) . . . . ?
C24 N23 C28 C27 -1.1(2) . . . . ?
C24 C25 C26 C27 -1.3(2) . . . . ?
C35 C36 C31 C7 -179.39(12) . . . . ?
C35 C36 C31 C32 -2.3(2) . . . . ?
C35 C34 C33 C32 -0.6(2) . . . . ?
C28 N23 C24 C13 -177.77(11) . . . . ?
C28 N23 C24 C25 1.21(19) . . . . ?
C28 C27 C26 C25 1.5(2) . . . . ?
C11 O10 C9 O12 -2.5(2) . . . . ?
C11 O10 C9 C8 -176.66(12) . . . . ?
C30 O29 C28 N23 -2.1(2) . . . . ?
C30 O29 C28 C27 177.61(14) . . . . ?

_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 1.496
_oxdiff_exptl_absorpt_empirical_full_min 0.493
####################################################################### 
# 
# 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_rs-13l_auto
_database_code_depnum_ccdc_archive 'CCDC 2481484'
loop_
_audit_author_name
_audit_author_address
'Shashikant Tiwari'
;UNIVERSITY OF DELHI
India
;
_audit_update_record             
;
2025-08-19 deposited with the CCDC.	2025-12-22 downloaded from the CCDC.
;
_audit_creation_date             2025-08-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H24.75 Cl N O'
_chemical_formula_sum            'C20 H24.75 Cl N O'
_chemical_formula_weight         330.61
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Cl Br'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.7585(6)
_cell_length_b                   10.9981(4)
_cell_length_c                   11.9327(6)
_cell_angle_alpha                90
_cell_angle_beta                 112.781(5)
_cell_angle_gamma                90
_cell_volume                     1785.77(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9589
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      30.7290
_cell_measurement_theta_min      2.3600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.106a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             707
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11459
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.711
_diffrn_reflns_theta_max         24.711
_diffrn_reflns_theta_min         2.381
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  68.00   0.50    2.05    --   -4.75  38.00 -56.00  172
  2  ω      2.00  27.00   0.50    2.05    --   -4.75 -99.00 -60.00   50
  3  ω    -21.00  13.00   0.50    2.05    --   -4.75 -99.00  90.00   68
  4  ω    -78.00   9.00   0.50    2.05    --   -4.75 -38.00 148.00  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0439220000
_diffrn_orient_matrix_UB_12      0.0214745000
_diffrn_orient_matrix_UB_13      -0.0041199000
_diffrn_orient_matrix_UB_21      -0.0274597000
_diffrn_orient_matrix_UB_22      0.0223469000
_diffrn_orient_matrix_UB_23      -0.0593024000
_diffrn_orient_matrix_UB_31      -0.0058074000
_diffrn_orient_matrix_UB_32      0.0565673000
_diffrn_orient_matrix_UB_33      0.0249696000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2703
_reflns_number_total             3037
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3037
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.088
_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)+(0.0453P)²+0.6069P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0950
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H) groups, All C(H,H,H) groups, All O(H) groups
2. Others
 Fixed Sof: H002(0.75)
3.a Ternary CH refined with riding coordinates:
 C00C(H00C)
3.b Aromatic/amide H refined with riding coordinates:
 C004(H004), C008(H008), C009(H009), C00B(H00B), C00G(H00G)
3.c Idealised Me refined as rotating group:
 C00I(H00A,H00D,H00E), C00J(H00F,H00H,H00I), C00L(H00M,H00N,H00O), C00M(H00P,
 H00Q,H00R), C00N(H00S,H00T,H00U)
3.d Idealised tetrahedral OH refined as rotating group:
 O002(H002)
;
_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
Cl01 Cl 0.64841(3) -0.02080(4) 0.44798(4) 0.03494(15) Uani 1 1 d . . . . .
O002 O 0.07910(7) 0.49744(11) 0.43878(10) 0.0325(3) Uani 1 1 d . . . . .
H002 H 0.078624 0.471623 0.504806 0.049 Uiso 0.75 1 calc R U P . .
N003 N 0.52577(9) 0.26506(11) 0.53610(11) 0.0241(3) Uani 1 1 d . . . . .
C004 C 0.33778(10) 0.41252(13) 0.53384(13) 0.0206(3) Uani 1 1 d . . . . .
H004 H 0.387511 0.370565 0.597993 0.025 Uiso 1 1 calc R U . . .
C005 C 0.24407(10) 0.42244(13) 0.53610(13) 0.0213(3) Uani 1 1 d . . . . .
C006 C 0.50963(9) 0.33990(13) 0.44157(13) 0.0199(3) Uani 1 1 d . . . . .
C007 C 0.36049(10) 0.46193(12) 0.44102(13) 0.0204(3) Uani 1 1 d . . . . .
C008 C 0.28690(10) 0.52152(12) 0.34706(14) 0.0215(3) Uani 1 1 d . . . . .
H008 H 0.301956 0.554270 0.282633 0.026 Uiso 1 1 calc R U . . .
C009 C 0.58014(10) 0.19893(14) 0.34547(14) 0.0256(3) Uani 1 1 d . . . . .
H009 H 0.599140 0.176762 0.280734 0.031 Uiso 1 1 calc R U . . .
C00A C 0.19185(10) 0.53544(13) 0.34301(14) 0.0226(3) Uani 1 1 d . . . . .
C00B C 0.53636(10) 0.30930(14) 0.34614(14) 0.0247(3) Uani 1 1 d . . . . .
H00B H 0.524463 0.364644 0.280838 0.030 Uiso 1 1 calc R U . . .
C00C C 0.46476(10) 0.46338(12) 0.44390(13) 0.0195(3) Uani 1 1 d . . . . .
H00C H 0.462050 0.507983 0.369641 0.023 Uiso 1 1 calc R U . . .
C00D C 0.59546(10) 0.12145(13) 0.44246(14) 0.0248(3) Uani 1 1 d . . . . .
C00E C 0.17243(10) 0.48478(13) 0.43912(14) 0.0231(3) Uani 1 1 d . . . . .
C00F C 0.22135(10) 0.37051(14) 0.64201(14) 0.0245(3) Uani 1 1 d . . . . .
C00G C 0.56741(11) 0.15728(14) 0.53541(14) 0.0259(3) Uani 1 1 d . . . . .
H00G H 0.578161 0.103152 0.601385 0.031 Uiso 1 1 calc R U . . .
C00H C 0.11420(11) 0.60880(14) 0.23977(14) 0.0273(4) Uani 1 1 d . . . . .
C00I C 0.31165(11) 0.31004(15) 0.73765(15) 0.0300(4) Uani 1 1 d . . . . .
H00A H 0.334428 0.244072 0.699840 0.045 Uiso 1 1 calc R U . . .
H00D H 0.294228 0.276950 0.802927 0.045 Uiso 1 1 calc R U . . .
H00E H 0.364097 0.370380 0.771401 0.045 Uiso 1 1 calc R U . . .
C00J C 0.02360(12) 0.52989(15) 0.17025(16) 0.0335(4) Uani 1 1 d . . . . .
H00F H 0.043417 0.460359 0.133612 0.050 Uiso 1 1 calc R U . . .
H00H H -0.025030 0.578542 0.106234 0.050 Uiso 1 1 calc R U . . .
H00I H -0.005246 0.500536 0.226651 0.050 Uiso 1 1 calc R U . . .
C00K C 0.19040(13) 0.47293(18) 0.70793(17) 0.0354(4) Uani 1 1 d . . . . .
H00J H 0.2424(16) 0.536(2) 0.7364(19) 0.053 Uiso 1 1 d . U . . .
H00K H 0.1828(15) 0.4374(19) 0.777(2) 0.053 Uiso 1 1 d . U . . .
C00L C 0.15411(12) 0.65384(17) 0.14613(17) 0.0392(4) Uani 1 1 d . . . . .
H00M H 0.209765 0.708608 0.185781 0.059 Uiso 1 1 calc R U . . .
H00N H 0.102205 0.697504 0.080999 0.059 Uiso 1 1 calc R U . . .
H00O H 0.175876 0.584185 0.111740 0.059 Uiso 1 1 calc R U . . .
C00M C 0.08431(13) 0.72249(16) 0.29274(17) 0.0380(4) Uani 1 1 d . . . . .
H00P H 0.054854 0.697542 0.349954 0.057 Uiso 1 1 calc R U . . .
H00Q H 0.036468 0.769886 0.226690 0.057 Uiso 1 1 calc R U . . .
H00R H 0.142601 0.772374 0.335257 0.057 Uiso 1 1 calc R U . . .
C00N C 0.14153(12) 0.27144(16) 0.59716(18) 0.0396(4) Uani 1 1 d . . . . .
H00S H 0.080847 0.306648 0.538055 0.059 Uiso 1 1 calc R U . . .
H00T H 0.129082 0.238885 0.666322 0.059 Uiso 1 1 calc R U . . .
H00U H 0.163892 0.205750 0.558582 0.059 Uiso 1 1 calc R U . . .
H00L H 0.1330(16) 0.5158(17) 0.6541(19) 0.044(5) 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
Cl01 C00D 1.7386(15) . ?
O002 H002 0.8400 . ?
O002 C00E 1.3829(17) . ?
N003 C006 1.3411(19) . ?
N003 C00G 1.3367(19) . ?
C004 H004 0.9500 . ?
C004 C005 1.398(2) . ?
C004 C007 1.386(2) . ?
C005 C00E 1.407(2) . ?
C005 C00F 1.538(2) . ?
C006 C00B 1.383(2) . ?
C006 C00C 1.5158(19) . ?
C007 C008 1.387(2) . ?
C007 C00C 1.5261(19) . ?
C008 H008 0.9500 . ?
C008 C00A 1.393(2) . ?
C009 H009 0.9500 . ?
C009 C00B 1.377(2) . ?
C009 C00D 1.384(2) . ?
C00A C00E 1.401(2) . ?
C00A C00H 1.546(2) . ?
C00B H00B 0.9500 . ?
C00C C00C 1.564(3) 3_666 ?
C00C H00C 1.0000 . ?
C00D C00G 1.383(2) . ?
C00F C00I 1.531(2) . ?
C00F C00K 1.541(2) . ?
C00F C00N 1.540(2) . ?
C00G H00G 0.9500 . ?
C00H C00J 1.540(2) . ?
C00H C00L 1.533(2) . ?
C00H C00M 1.541(2) . ?
C00I H00A 0.9800 . ?
C00I H00D 0.9800 . ?
C00I H00E 0.9800 . ?
C00J H00F 0.9800 . ?
C00J H00H 0.9800 . ?
C00J H00I 0.9800 . ?
C00K H00J 0.99(2) . ?
C00K H00K 0.96(2) . ?
C00K H00L 0.96(2) . ?
C00L H00M 0.9800 . ?
C00L H00N 0.9800 . ?
C00L H00O 0.9800 . ?
C00M H00P 0.9800 . ?
C00M H00Q 0.9800 . ?
C00M H00R 0.9800 . ?
C00N H00S 0.9800 . ?
C00N H00T 0.9800 . ?
C00N H00U 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
C00E O002 H002 109.5 . . ?
C00G N003 C006 118.14(13) . . ?
C005 C004 H004 118.9 . . ?
C007 C004 H004 118.9 . . ?
C007 C004 C005 122.13(13) . . ?
C004 C005 C00E 117.14(13) . . ?
C004 C005 C00F 121.27(13) . . ?
C00E C005 C00F 121.57(12) . . ?
N003 C006 C00B 121.91(13) . . ?
N003 C006 C00C 118.10(13) . . ?
C00B C006 C00C 119.93(13) . . ?
C004 C007 C008 118.38(13) . . ?
C004 C007 C00C 122.67(13) . . ?
C008 C007 C00C 118.72(13) . . ?
C007 C008 H008 118.6 . . ?
C007 C008 C00A 122.87(14) . . ?
C00A C008 H008 118.6 . . ?
C00B C009 H009 121.2 . . ?
C00B C009 C00D 117.60(14) . . ?
C00D C009 H009 121.2 . . ?
C008 C00A C00E 116.76(13) . . ?
C008 C00A C00H 120.72(13) . . ?
C00E C00A C00H 122.45(13) . . ?
C006 C00B H00B 119.9 . . ?
C009 C00B C006 120.23(14) . . ?
C009 C00B H00B 119.9 . . ?
C006 C00C C007 115.73(11) . . ?
C006 C00C C00C 109.07(14) . 3_666 ?
C006 C00C H00C 106.9 . . ?
C007 C00C C00C 110.81(14) . 3_666 ?
C007 C00C H00C 106.9 . . ?
C00C C00C H00C 106.9 3_666 . ?
C009 C00D Cl01 120.76(12) . . ?
C00G C00D Cl01 119.72(12) . . ?
C00G C00D C009 119.52(14) . . ?
O002 C00E C005 118.80(13) . . ?
O002 C00E C00A 118.49(13) . . ?
C00A C00E C005 122.71(13) . . ?
C005 C00F C00K 110.49(13) . . ?
C005 C00F C00N 110.98(13) . . ?
C00I C00F C005 111.73(12) . . ?
C00I C00F C00K 106.36(13) . . ?
C00I C00F C00N 106.24(13) . . ?
C00N C00F C00K 110.89(13) . . ?
N003 C00G C00D 122.59(14) . . ?
N003 C00G H00G 118.7 . . ?
C00D C00G H00G 118.7 . . ?
C00J C00H C00A 110.88(12) . . ?
C00J C00H C00M 110.59(13) . . ?
C00L C00H C00A 111.97(12) . . ?
C00L C00H C00J 106.74(14) . . ?
C00L C00H C00M 106.78(14) . . ?
C00M C00H C00A 109.78(13) . . ?
C00F C00I H00A 109.5 . . ?
C00F C00I H00D 109.5 . . ?
C00F C00I H00E 109.5 . . ?
H00A C00I H00D 109.5 . . ?
H00A C00I H00E 109.5 . . ?
H00D C00I H00E 109.5 . . ?
C00H C00J H00F 109.5 . . ?
C00H C00J H00H 109.5 . . ?
C00H C00J H00I 109.5 . . ?
H00F C00J H00H 109.5 . . ?
H00F C00J H00I 109.5 . . ?
H00H C00J H00I 109.5 . . ?
C00F C00K H00J 110.2(13) . . ?
C00F C00K H00K 107.4(13) . . ?
C00F C00K H00L 112.0(12) . . ?
H00J C00K H00K 108.8(18) . . ?
H00J C00K H00L 104.3(17) . . ?
H00K C00K H00L 114.1(18) . . ?
C00H C00L H00M 109.5 . . ?
C00H C00L H00N 109.5 . . ?
C00H C00L H00O 109.5 . . ?
H00M C00L H00N 109.5 . . ?
H00M C00L H00O 109.5 . . ?
H00N C00L H00O 109.5 . . ?
C00H C00M H00P 109.5 . . ?
C00H C00M H00Q 109.5 . . ?
C00H C00M H00R 109.5 . . ?
H00P C00M H00Q 109.5 . . ?
H00P C00M H00R 109.5 . . ?
H00Q C00M H00R 109.5 . . ?
C00F C00N H00S 109.5 . . ?
C00F C00N H00T 109.5 . . ?
C00F C00N H00U 109.5 . . ?
H00S C00N H00T 109.5 . . ?
H00S C00N H00U 109.5 . . ?
H00T C00N H00U 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
Cl01 C00D C00G N003 -179.55(11) . . . . ?
N003 C006 C00B C009 0.6(2) . . . . ?
N003 C006 C00C C007 -64.44(17) . . . . ?
N003 C006 C00C C00C 61.29(18) . . . 3_666 ?
C004 C005 C00E O002 -179.40(13) . . . . ?
C004 C005 C00E C00A 0.2(2) . . . . ?
C004 C005 C00F C00I -0.18(19) . . . . ?
C004 C005 C00F C00K 118.02(15) . . . . ?
C004 C005 C00F C00N -118.55(15) . . . . ?
C004 C007 C008 C00A 1.0(2) . . . . ?
C004 C007 C00C C006 64.34(18) . . . . ?
C004 C007 C00C C00C -60.5(2) . . . 3_666 ?
C005 C004 C007 C008 -0.9(2) . . . . ?
C005 C004 C007 C00C 173.48(13) . . . . ?
C006 N003 C00G C00D 1.0(2) . . . . ?
C007 C004 C005 C00E 0.3(2) . . . . ?
C007 C004 C005 C00F -178.02(13) . . . . ?
C007 C008 C00A C00E -0.6(2) . . . . ?
C007 C008 C00A C00H 176.60(13) . . . . ?
C008 C007 C00C C006 -121.33(14) . . . . ?
C008 C007 C00C C00C 113.83(17) . . . 3_666 ?
C008 C00A C00E O002 179.56(13) . . . . ?
C008 C00A C00E C005 0.0(2) . . . . ?
C008 C00A C00H C00J 122.15(15) . . . . ?
C008 C00A C00H C00L 3.1(2) . . . . ?
C008 C00A C00H C00M -115.36(15) . . . . ?
C009 C00D C00G N003 -0.2(2) . . . . ?
C00B C006 C00C C007 118.19(14) . . . . ?
C00B C006 C00C C00C -116.08(16) . . . 3_666 ?
C00B C009 C00D Cl01 178.92(11) . . . . ?
C00B C009 C00D C00G -0.4(2) . . . . ?
C00C C006 C00B C009 177.84(12) . . . . ?
C00C C007 C008 C00A -173.53(13) . . . . ?
C00D C009 C00B C006 0.3(2) . . . . ?
C00E C005 C00F C00I -178.42(14) . . . . ?
C00E C005 C00F C00K -60.21(18) . . . . ?
C00E C005 C00F C00N 63.22(18) . . . . ?
C00E C00A C00H C00J -60.79(19) . . . . ?
C00E C00A C00H C00L -179.89(15) . . . . ?
C00E C00A C00H C00M 61.69(19) . . . . ?
C00F C005 C00E O002 -1.1(2) . . . . ?
C00F C005 C00E C00A 178.46(13) . . . . ?
C00G N003 C006 C00B -1.2(2) . . . . ?
C00G N003 C006 C00C -178.49(12) . . . . ?
C00H C00A C00E O002 2.4(2) . . . . ?
C00H C00A C00E C005 -177.16(13) . . . . ?

_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 1.870
_oxdiff_exptl_absorpt_empirical_full_min 0.422
# start Validation Reply Form
_vrf_PLAT420_rs-13l_auto         
;
PROBLEM: D-H Bond Without Acceptor  O002     --H002     .     Please Check 
RESPONSE:The following B-level alerts arise from the diffraction 
data being slightly weak.
;
# end Validation Reply Form
