# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_sjg_djf_10_60_s1_autored
_database_code_depnum_ccdc_archive 'CCDC 2181886'
loop_
_audit_author_name
_audit_author_address
'Darshan Mhatre'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2022-06-25 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;
_audit_creation_date             2022-03-15
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H33 N O5 S'
_chemical_formula_sum            'C28 H33 N O5 S'
_chemical_formula_weight         495.61
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   11.7622(4)
_cell_length_b                   14.0804(3)
_cell_length_c                   16.2304(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.570(3)
_cell_angle_gamma                90
_cell_volume                     2589.38(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6973
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      24.2360
_cell_measurement_theta_min      1.9190
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.932
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.438
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.023
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1015
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            44142
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.916
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_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  φ    -33.73 174.27   1.00    2.00   6.61  -9.84 -31.50    --   208
  2  ω    -65.46  -0.46   1.00    2.00    --  -19.34  94.56  73.16   65
  3  ω   -100.81  15.19   1.00    2.00    --   -9.84 -59.25-123.92  116
  4  ω    -65.46  -0.46   1.00    2.00    --  -19.34  94.56   1.16   65
  5  ω    -60.88   0.12   1.00    2.00    --  -14.77  94.56 -34.84   61
  6  ω   -100.81  15.19   1.00    2.00    --   -9.84 -59.25  20.08  116
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0524115000
_diffrn_orient_matrix_UB_12      -0.0024058000
_diffrn_orient_matrix_UB_13      0.0136110000
_diffrn_orient_matrix_UB_21      0.0342493000
_diffrn_orient_matrix_UB_22      -0.0037332000
_diffrn_orient_matrix_UB_23      0.0431078000
_diffrn_orient_matrix_UB_31      0.0000258000
_diffrn_orient_matrix_UB_32      0.0501700000
_diffrn_orient_matrix_UB_33      0.0038709000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3604
_reflns_number_total             4561
_reflns_odcompleteness_completeness 82.51
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.86
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.0071(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4561
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0463
_refine_ls_restrained_S_all      1.064
_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)+(0.0560P)²+1.1223P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1255
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00F(H00F), C00H(H00H)
2.b Secondary CH2 refined with riding coordinates:
 C009(H00A,H00B), C00R(H00C,H00G), C00T(H00M,H00P), C00U(H00R,H00T), C00V(H00U,
 H00V), C00W(H00W,H00X)
2.c Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00E(H00E), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L),
 C00N(H00N), C00O(H00O), C00Q(H00Q), C00S(H00S)
2.d Idealised Me refined as rotating group:
 C00X(H00Y,H,HA), C00Y(H00Z,HB,HC), C00Z(H00,HD,HE)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S01 S 0.38654(5) 0.91522(4) 0.58329(3) 0.02692(18) Uani 1 1 d . . . . .
O002 O 0.19618(12) 0.77731(9) 0.38495(9) 0.0239(3) Uani 1 1 d . . . . .
O003 O 0.69337(14) 0.60461(10) 0.36454(10) 0.0335(4) Uani 1 1 d . . . . .
O004 O 0.51083(14) 0.89802(12) 0.61294(10) 0.0368(4) Uani 1 1 d . . . . .
O005 O 0.80969(14) 0.73407(11) 0.39373(11) 0.0359(4) Uani 1 1 d . . . . .
O006 O 0.33774(16) 1.00007(10) 0.60911(10) 0.0387(4) Uani 1 1 d . . . . .
N007 N 0.35263(15) 0.91596(11) 0.47954(11) 0.0227(4) Uani 1 1 d . . . . .
C008 C 0.40696(18) 0.77161(13) 0.40450(12) 0.0212(5) Uani 1 1 d . . . . .
C009 C 0.43143(18) 0.87435(14) 0.43316(13) 0.0220(5) Uani 1 1 d . . . . .
H00A H 0.513287 0.878359 0.470125 0.026 Uiso 1 1 calc R . . . .
H00B H 0.427237 0.913725 0.381896 0.026 Uiso 1 1 calc R . . . .
C00A C 0.29980(18) 0.72941(14) 0.39054(12) 0.0215(5) Uani 1 1 d . . . . .
C00B C 0.27565(19) 0.62620(14) 0.37991(13) 0.0222(5) Uani 1 1 d . . . . .
C00C C 0.31364(19) 0.81881(14) 0.61558(12) 0.0238(5) Uani 1 1 d . . . . .
C00D C 0.50604(18) 0.71858(14) 0.39133(12) 0.0225(5) Uani 1 1 d . . . . .
H00D H 0.491651 0.654049 0.374706 0.027 Uiso 1 1 calc R . . . .
C00E C 0.18162(19) 0.59320(14) 0.31417(13) 0.0239(5) Uani 1 1 d . . . . .
H00E H 0.133759 0.637177 0.275634 0.029 Uiso 1 1 calc R . . . .
C00F C 0.18818(19) 0.87539(14) 0.35695(13) 0.0239(5) Uani 1 1 d . . . . .
H00F H 0.238144 0.884445 0.316493 0.029 Uiso 1 1 calc R . . . .
C00G C 0.70691(19) 0.68763(15) 0.38400(13) 0.0258(5) Uani 1 1 d . . . . .
C00H C 0.23124(19) 0.94123(14) 0.43263(14) 0.0248(5) Uani 1 1 d . . . . .
H00H H 0.179706 0.931747 0.471940 0.030 Uiso 1 1 calc R . . . .
C00I C 0.61597(19) 0.75075(14) 0.40008(13) 0.0247(5) Uani 1 1 d . . . . .
H00I H 0.635038 0.814720 0.416780 0.030 Uiso 1 1 calc R . . . .
C00J C 0.1573(2) 0.49731(14) 0.30450(13) 0.0253(5) Uani 1 1 d . . . . .
H00J H 0.093697 0.476410 0.258611 0.030 Uiso 1 1 calc R . . . .
C00K C 0.34286(19) 0.55942(14) 0.43655(14) 0.0259(5) Uani 1 1 d . . . . .
H00K H 0.406884 0.580099 0.482271 0.031 Uiso 1 1 calc R . . . .
C00L C 0.3537(2) 0.72709(15) 0.60896(13) 0.0286(5) Uani 1 1 d . . . . .
H00L H 0.419621 0.716675 0.586803 0.034 Uiso 1 1 calc R . . . .
C00M C 0.2020(2) 0.66550(15) 0.66883(14) 0.0297(5) Uani 1 1 d . . . . .
C00N C 0.3167(2) 0.46358(15) 0.42641(14) 0.0302(5) Uani 1 1 d . . . . .
H00N H 0.363244 0.419440 0.465508 0.036 Uiso 1 1 calc R . . . .
C00O C 0.2177(2) 0.83467(15) 0.64871(14) 0.0304(5) Uani 1 1 d . . . . .
H00O H 0.190039 0.897324 0.653199 0.036 Uiso 1 1 calc R . . . .
C00P C 0.2238(2) 0.43042(15) 0.36035(14) 0.0295(5) Uani 1 1 d . . . . .
C00Q C 0.2974(2) 0.65116(15) 0.63461(14) 0.0301(5) Uani 1 1 d . . . . .
H00Q H 0.323992 0.588412 0.628889 0.036 Uiso 1 1 calc R . . . .
C00R C 0.0604(2) 0.89566(15) 0.31042(16) 0.0331(6) Uani 1 1 d . . . . .
H00C H 0.009785 0.884371 0.349296 0.040 Uiso 1 1 calc R . . . .
H00G H 0.034451 0.852444 0.260806 0.040 Uiso 1 1 calc R . . . .
C00S C 0.1635(2) 0.75765(16) 0.67497(15) 0.0321(5) Uani 1 1 d . . . . .
H00S H 0.098174 0.768106 0.697801 0.038 Uiso 1 1 calc R . . . .
C00T C 0.2191(2) 1.04481(14) 0.40279(15) 0.0318(5) Uani 1 1 d . . . . .
H00M H 0.243822 1.087314 0.453026 0.038 Uiso 1 1 calc R . . . .
H00P H 0.271678 1.056625 0.365379 0.038 Uiso 1 1 calc R . . . .
C00U C 0.0478(2) 0.99952(16) 0.27959(16) 0.0385(6) Uani 1 1 d . . . . .
H00R H 0.093365 1.009188 0.237078 0.046 Uiso 1 1 calc R . . . .
H00T H -0.036159 1.013339 0.251395 0.046 Uiso 1 1 calc R . . . .
C00V C 0.9085(2) 0.67858(16) 0.38108(17) 0.0379(6) Uani 1 1 d . . . . .
H00U H 0.962924 0.720792 0.361077 0.045 Uiso 1 1 calc R . . . .
H00V H 0.878658 0.629857 0.336538 0.045 Uiso 1 1 calc R . . . .
C00W C 0.0924(2) 1.06700(16) 0.35415(18) 0.0419(7) Uani 1 1 d . . . . .
H00W H 0.041296 1.062063 0.393502 0.050 Uiso 1 1 calc R . . . .
H00X H 0.087675 1.133030 0.332535 0.050 Uiso 1 1 calc R . . . .
C00X C 0.1426(3) 0.58264(17) 0.69842(17) 0.0430(6) Uani 1 1 d . . . . .
H00Y H 0.069517 0.567248 0.654757 0.065 Uiso 1 1 calc GR . . . .
H H 0.123980 0.599129 0.752020 0.065 Uiso 1 1 calc GR . . . .
HA H 0.195395 0.527550 0.707769 0.065 Uiso 1 1 calc GR . . . .
C00Y C 0.1971(2) 0.32550(15) 0.35050(16) 0.0410(6) Uani 1 1 d . . . . .
H00Z H 0.164667 0.304035 0.396978 0.061 Uiso 1 1 calc GR . . . .
HB H 0.269867 0.290488 0.352707 0.061 Uiso 1 1 calc GR . . . .
HC H 0.139426 0.313890 0.295432 0.061 Uiso 1 1 calc GR . . . .
C00Z C 0.9733(3) 0.6315(3) 0.4621(2) 0.0679(10) Uani 1 1 d . . . . .
H00 H 1.039245 0.594730 0.452331 0.102 Uiso 1 1 calc GR . . . .
HD H 0.919702 0.589008 0.481355 0.102 Uiso 1 1 calc GR . . . .
HE H 1.003773 0.679848 0.505897 0.102 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S01 O004 1.4316(17) . ?
S01 O006 1.4358(16) . ?
S01 N007 1.6230(17) . ?
S01 C00C 1.759(2) . ?
O002 C00A 1.374(2) . ?
O002 C00F 1.449(2) . ?
O003 C00G 1.210(2) . ?
O005 C00G 1.346(3) . ?
O005 C00V 1.460(3) . ?
N007 C009 1.464(3) . ?
N007 C00H 1.470(3) . ?
C008 C009 1.523(3) . ?
C008 C00A 1.356(3) . ?
C008 C00D 1.447(3) . ?
C00A C00B 1.482(3) . ?
C00B C00E 1.394(3) . ?
C00B C00K 1.401(3) . ?
C00C C00L 1.389(3) . ?
C00C C00O 1.392(3) . ?
C00D C00I 1.341(3) . ?
C00E C00J 1.380(3) . ?
C00F C00H 1.513(3) . ?
C00F C00R 1.517(3) . ?
C00G C00I 1.467(3) . ?
C00H C00T 1.531(3) . ?
C00J C00P 1.393(3) . ?
C00K C00N 1.384(3) . ?
C00L C00Q 1.379(3) . ?
C00M C00Q 1.394(3) . ?
C00M C00S 1.387(3) . ?
C00M C00X 1.504(3) . ?
C00N C00P 1.390(3) . ?
C00O C00S 1.382(3) . ?
C00P C00Y 1.510(3) . ?
C00R C00U 1.540(3) . ?
C00T C00W 1.520(3) . ?
C00U C00W 1.517(3) . ?
C00V C00Z 1.487(4) . ?

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
O004 S01 O006 119.66(10) . . ?
O004 S01 N007 107.11(10) . . ?
O004 S01 C00C 107.74(10) . . ?
O006 S01 N007 106.93(9) . . ?
O006 S01 C00C 106.87(10) . . ?
N007 S01 C00C 108.08(9) . . ?
C00A O002 C00F 118.05(16) . . ?
C00G O005 C00V 116.57(17) . . ?
C009 N007 S01 121.18(14) . . ?
C009 N007 C00H 119.43(16) . . ?
C00H N007 S01 118.23(14) . . ?
C00A C008 C009 123.92(19) . . ?
C00A C008 C00D 119.89(18) . . ?
C00D C008 C009 116.19(18) . . ?
N007 C009 C008 116.31(17) . . ?
O002 C00A C00B 109.55(17) . . ?
C008 C00A O002 124.32(18) . . ?
C008 C00A C00B 126.12(19) . . ?
C00E C00B C00A 120.25(18) . . ?
C00E C00B C00K 118.06(18) . . ?
C00K C00B C00A 121.65(18) . . ?
C00L C00C S01 119.48(17) . . ?
C00L C00C C00O 120.4(2) . . ?
C00O C00C S01 120.12(16) . . ?
C00I C00D C008 126.99(19) . . ?
C00J C00E C00B 120.69(19) . . ?
O002 C00F C00H 110.48(16) . . ?
O002 C00F C00R 107.92(16) . . ?
C00H C00F C00R 111.09(18) . . ?
O003 C00G O005 123.4(2) . . ?
O003 C00G C00I 125.5(2) . . ?
O005 C00G C00I 111.09(17) . . ?
N007 C00H C00F 109.82(17) . . ?
N007 C00H C00T 112.91(17) . . ?
C00F C00H C00T 110.14(17) . . ?
C00D C00I C00G 120.33(19) . . ?
C00E C00J C00P 121.6(2) . . ?
C00N C00K C00B 120.5(2) . . ?
C00Q C00L C00C 119.8(2) . . ?
C00Q C00M C00X 120.5(2) . . ?
C00S C00M C00Q 118.5(2) . . ?
C00S C00M C00X 120.9(2) . . ?
C00K C00N C00P 121.5(2) . . ?
C00S C00O C00C 118.8(2) . . ?
C00J C00P C00Y 121.9(2) . . ?
C00N C00P C00J 117.55(19) . . ?
C00N C00P C00Y 120.6(2) . . ?
C00L C00Q C00M 120.7(2) . . ?
C00F C00R C00U 109.68(18) . . ?
C00O C00S C00M 121.7(2) . . ?
C00W C00T C00H 110.80(18) . . ?
C00W C00U C00R 110.7(2) . . ?
O005 C00V C00Z 110.7(2) . . ?
C00U C00W C00T 111.5(2) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 45.2 0.9 ?
2 0.500 0.500 0.000 45.2 0.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.221
_oxdiff_exptl_absorpt_empirical_full_min 0.818
####################################################################### 
# 
# 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_sjg_djf_10_90_s1_autored
_database_code_depnum_ccdc_archive 'CCDC 2181887'
loop_
_audit_author_name
_audit_author_address
'Darshan Mhatre'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2022-06-25 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;
_audit_creation_date             2022-06-02
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H20 O3'
_chemical_formula_sum            'C17 H20 O3'
_chemical_formula_weight         272.33
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   8.8310(4)
_cell_length_b                   10.8732(4)
_cell_length_c                   16.2743(9)
_cell_angle_alpha                90
_cell_angle_beta                 103.292(5)
_cell_angle_gamma                90
_cell_volume                     1520.82(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5752
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      25.8100
_cell_measurement_theta_min      2.2610
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.994
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.078
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.027
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27308
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.272
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -47.92 136.08   1.00    4.00  15.81  -9.84 -59.25    --   184
  2  ω    -65.46  -0.46   1.00    4.00    --  -19.34  94.56 145.16   65
  3  ω   -100.81  15.19   1.00    4.00    --   -9.84 -59.25 -51.92  116
  4  ω    -65.46  -0.46   1.00    4.00    --  -19.34  94.56  73.16   65
  5  ω   -100.81  15.19   1.00    4.00    --   -9.84 -59.25-123.92  116
  6  ω   -100.81  15.19   1.00    4.00    --   -9.84 -59.25  20.08  116
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0554260000
_diffrn_orient_matrix_UB_12      0.0472903000
_diffrn_orient_matrix_UB_13      -0.0001086000
_diffrn_orient_matrix_UB_21      0.0001077000
_diffrn_orient_matrix_UB_22      0.0137969000
_diffrn_orient_matrix_UB_23      -0.0425836000
_diffrn_orient_matrix_UB_31      -0.0611717000
_diffrn_orient_matrix_UB_32      -0.0427455000
_diffrn_orient_matrix_UB_33      -0.0138488000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2181
_reflns_number_total             2668
_reflns_odcompleteness_completeness 80.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.71
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       0.033(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2668
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0521
_refine_ls_restrained_S_all      1.061
_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)+(0.0612P)²+0.4992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1420
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00J(H00O)
2.b Secondary CH2 refined with riding coordinates:
 C00C(H00C,H00D), C00G(H00H,H00I), C00I(H00M,H00N)
2.c Aromatic/amide H refined with riding coordinates:
 C005(H005), C008(H008), C00A(H00A), C00B(H00B), C00D(H00E), C00E(H00F),
 C00F(H00G)
2.d Idealised Me refined as rotating group:
 C00H(H00J,H00K,H00L), C00K(H00P,H00Q,H00R)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.66773(14) 0.41807(12) 0.40089(9) 0.0557(4) Uani 1 1 d . . . . .
O002 O 0.02526(14) 0.83980(12) 0.33542(9) 0.0592(4) Uani 1 1 d . . . . .
O003 O 0.71201(17) 0.60339(13) 0.46124(10) 0.0678(5) Uani 1 1 d . . . . .
C004 C 0.2744(2) 0.92167(16) 0.37404(11) 0.0461(5) Uani 1 1 d . . . . .
C005 C 0.3930(2) 0.66282(16) 0.38295(11) 0.0459(5) Uani 1 1 d . . . . .
H005 H 0.459445 0.728081 0.407875 0.055 Uiso 1 1 calc R . . . .
C006 C 0.6226(2) 0.53114(16) 0.41932(12) 0.0482(5) Uani 1 1 d . . . . .
C007 C 0.2310(2) 0.69278(16) 0.35007(11) 0.0465(5) Uani 1 1 d . . . . .
C008 C 0.4585(2) 0.55235(17) 0.38172(12) 0.0505(5) Uani 1 1 d . . . . .
H008 H 0.396251 0.485644 0.355535 0.061 Uiso 1 1 calc R . . . .
C009 C 0.1795(2) 0.80911(17) 0.35330(11) 0.0469(5) Uani 1 1 d . . . . .
C00A C 0.3956(2) 0.94782(18) 0.33526(13) 0.0535(5) Uani 1 1 d . . . . .
H00A H 0.422787 0.890470 0.297024 0.064 Uiso 1 1 calc R . . . .
C00B C 0.2362(2) 1.00793(18) 0.42921(12) 0.0578(5) Uani 1 1 d . . . . .
H00B H 0.152755 0.991925 0.455596 0.069 Uiso 1 1 calc R . . . .
C00C C 0.1191(2) 0.59016(18) 0.31571(14) 0.0573(5) Uani 1 1 d . . . . .
H00C H 0.154878 0.547412 0.269911 0.069 Uiso 1 1 calc R . . . .
H00D H 0.118329 0.529708 0.361107 0.069 Uiso 1 1 calc R . . . .
C00D C 0.4384(3) 1.14136(19) 0.40745(16) 0.0706(7) Uani 1 1 d . . . . .
H00E H 0.494722 1.216246 0.418906 0.085 Uiso 1 1 calc R . . . .
C00E C 0.4766(2) 1.05731(19) 0.35234(15) 0.0648(6) Uani 1 1 d . . . . .
H00F H 0.559324 1.074609 0.325741 0.078 Uiso 1 1 calc R . . . .
C00F C 0.3186(3) 1.11663(19) 0.44587(15) 0.0681(6) Uani 1 1 d . . . . .
H00G H 0.292266 1.174505 0.484047 0.082 Uiso 1 1 calc R . . . .
C00G C 0.8292(2) 0.3872(2) 0.43422(15) 0.0658(6) Uani 1 1 d . . . . .
H00H H 0.852681 0.387808 0.496705 0.079 Uiso 1 1 calc R . . . .
H00I H 0.896725 0.448711 0.415441 0.079 Uiso 1 1 calc R . . . .
C00H C -0.2429(2) 0.7943(2) 0.30176(16) 0.0730(7) Uani 1 1 d . . . . .
H00J H -0.256497 0.862649 0.338690 0.109 Uiso 1 1 calc GR . . . .
H00K H -0.322471 0.731653 0.302248 0.109 Uiso 1 1 calc GR . . . .
H00L H -0.253360 0.824820 0.244065 0.109 Uiso 1 1 calc GR . . . .
C00I C -0.0440(2) 0.6378(2) 0.28195(16) 0.0694(6) Uani 1 1 d . . . . .
H00M H -0.054055 0.666930 0.223296 0.083 Uiso 1 1 calc R . . . .
H00N H -0.118870 0.569703 0.280618 0.083 Uiso 1 1 calc R . . . .
C00J C -0.0835(2) 0.7387(2) 0.33302(15) 0.0649(6) Uani 1 1 d . . . . .
H00O H -0.074455 0.708161 0.391914 0.078 Uiso 1 1 calc R . . . .
C00K C 0.8596(3) 0.2649(3) 0.4040(2) 0.1098(11) Uani 1 1 d . . . . .
H00P H 0.833226 0.264208 0.342111 0.165 Uiso 1 1 calc GR . . . .
H00Q H 0.795964 0.203888 0.424974 0.165 Uiso 1 1 calc GR . . . .
H00R H 0.969951 0.244639 0.424631 0.165 Uiso 1 1 calc GR . . . .


_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
O001 C006 1.347(2) . ?
O001 C00G 1.444(2) . ?
O002 C009 1.367(2) . ?
O002 C00J 1.454(2) . ?
O003 C006 1.208(2) . ?
C004 C009 1.478(2) . ?
C004 C00A 1.391(3) . ?
C004 C00B 1.393(3) . ?
C005 C007 1.445(3) . ?
C005 C008 1.335(3) . ?
C006 C008 1.455(3) . ?
C007 C009 1.349(2) . ?
C007 C00C 1.510(2) . ?
C00A C00E 1.384(3) . ?
C00B C00F 1.382(3) . ?
C00C C00I 1.510(3) . ?
C00D C00E 1.376(3) . ?
C00D C00F 1.374(3) . ?
C00G C00K 1.464(3) . ?
C00H C00J 1.510(3) . ?
C00I C00J 1.466(3) . ?

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
C006 O001 C00G 116.47(15) . . ?
C009 O002 C00J 116.13(14) . . ?
C00A C004 C009 121.38(17) . . ?
C00A C004 C00B 118.74(17) . . ?
C00B C004 C009 119.74(17) . . ?
C008 C005 C007 126.35(17) . . ?
O001 C006 C008 111.59(15) . . ?
O003 C006 O001 122.04(17) . . ?
O003 C006 C008 126.36(17) . . ?
C005 C007 C00C 118.61(16) . . ?
C009 C007 C005 120.74(16) . . ?
C009 C007 C00C 120.59(16) . . ?
C005 C008 C006 121.93(17) . . ?
O002 C009 C004 109.36(15) . . ?
C007 C009 O002 123.30(16) . . ?
C007 C009 C004 127.33(16) . . ?
C00E C00A C004 120.0(2) . . ?
C00F C00B C004 120.5(2) . . ?
C00I C00C C007 111.68(17) . . ?
C00F C00D C00E 119.8(2) . . ?
C00D C00E C00A 120.7(2) . . ?
C00D C00F C00B 120.3(2) . . ?
O001 C00G C00K 109.0(2) . . ?
C00J C00I C00C 112.45(18) . . ?
O002 C00J C00H 105.36(17) . . ?
O002 C00J C00I 109.83(17) . . ?
C00I C00J C00H 115.7(2) . . ?

_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 1.712
_oxdiff_exptl_absorpt_empirical_full_min 0.487
