# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_sek117_1
_database_code_depnum_ccdc_archive 'CCDC 2216257'
loop_
_audit_author_name
_audit_author_address
'KAKOLI MAJI'
;INDIAN INSTITUTE OF SCIENCE EDUCATION AND RESEARCH KOLKATA
India
;
_audit_update_record             
;
2022-10-29 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_audit_creation_date             2022-10-29
_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         'C19 H30 O S'
_chemical_formula_sum            'C19 H30 O S'
_chemical_formula_weight         306.49
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H S O'
_chemical_oxdiff_usercomment     298K
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   44.2057(9)
_cell_length_b                   7.38100(10)
_cell_length_c                   5.60640(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.306(2)
_cell_angle_gamma                90
_cell_volume                     1827.79(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7150
_cell_measurement_temperature    298.5(7)
_cell_measurement_theta_max      67.8820
_cell_measurement_theta_min      6.0060
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.862
_exptl_absorpt_coefficient_mu    1.532
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            10076
_diffrn_reflns_point_group_measured_fraction_full 0.742
_diffrn_reflns_point_group_measured_fraction_max 0.738
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.053
_diffrn_reflns_theta_min         2.000
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.5(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  11.00   0.50    1.71    --  -41.21  25.00 -30.00   84
  2  ω    -27.00  29.00   0.50    1.71    --  -41.21  25.00 -90.00  112
  3  ω    -14.00  32.00   0.50    1.71    --  -41.21  12.00-120.00   92
  4  ω     -6.00  28.00   0.50    1.71    --  -41.21  25.00-180.00   68
  5  ω    -14.00  21.00   0.50    1.71    --  -41.21  25.00-150.00   70
  6  ω    -35.00  15.00   0.50    1.71    --  -41.21  38.00-120.00  100
  7  ω    -44.00 -16.00   0.50    9.00    --  -82.50  42.00 -30.00   56
  8  ω    -57.00 -27.00   0.50    9.00    --  -82.50  50.00 -90.00   60
  9  ω    -85.00  -9.00   0.50    1.71    --  -41.21 121.00-107.00  152
 10  ω    -84.00 -15.00   0.50    9.00    --  -82.50 121.00-107.00  138
 11  ω    -51.00 -18.00   0.50    9.00    --  -82.50  50.00  60.00   66
 12  ω    -30.00  28.00   0.50    1.71    --  -41.21  25.00 150.00  116
 13  ω    -49.00 -18.00   0.50    1.71    --  -41.21 -64.00   0.00   62
 14  ω     49.00 111.00   0.50    1.71    --   41.21-155.00  11.00  124
 15  ω     96.00 127.00   0.50    9.00    --   96.67-145.00  30.00   62
 16  ω     67.00  98.00   0.50    9.00    --   96.67-117.00  60.00   62
 17  ω     63.00 109.00   0.50    9.00    --   96.67-117.00   0.00   92
 18  ω     94.00 127.00   0.50    9.00    --   96.67-145.00 -90.00   66
 19  ω     82.00 108.00   0.50    9.00    --   96.67-145.00-120.00   52
 20  ω     69.00 127.00   0.50    9.00    --   96.67-145.00-180.00  116
 21  ω     42.00  67.00   0.50    9.00    --   96.67 -59.00 -90.00   50
 22  ω     33.00  73.00   0.50    9.00    --   96.67 -77.00-120.00   80
 23  ω     33.00 106.00   0.50    9.00    --   96.67 -96.00-180.00  146
 24  ω     34.00 104.00   0.50    9.00    --   96.67 -77.00-150.00  140
 25  ω     34.00  66.00   0.50    9.00    --   96.67-117.00 -30.00   64
 26  ω     49.00 133.00   0.50    9.00    --   96.67-155.00  11.00  168
 27  ω     61.00 109.00   0.50    9.00    --   96.67-145.00 120.00   96
 28  ω     78.00 127.00   0.50    9.00    --   96.67-145.00 150.00   98
 29  ω     38.00  65.00   0.50    9.00    --   96.67 -59.00  60.00   54
 30  ω     31.00  64.00   0.50    9.00    --   96.67 -59.00   0.00   66
 31  ω     34.00  67.00   0.50    9.00    --   96.67 -59.00 -30.00   66
 32  ω     29.00  92.00   0.50    9.00    --   96.67 -77.00 -30.00  126
 33  ω     30.00  57.00   0.50    9.00    --   96.67 -50.00-120.00   54
 34  ω     30.00  72.00   0.50    9.00    --   96.67 -68.00-180.00   84
 35  ω     74.00 156.00   0.50    9.00    --   96.67  17.00 -60.00  164
 36  ω    140.00 166.00   0.50    9.00    --   96.67  25.00   0.00   52
 37  ω    109.00 169.00   0.50    9.00    --   96.67  96.00 -60.00  120
 38  ω    111.00 143.00   0.50    9.00    --   96.67 117.00-120.00   64
 39  ω    106.00 131.00   0.50    9.00    --   96.67 121.00-107.00   50
 40  ω    105.00 164.00   0.50    9.00    --   96.67 117.00 -90.00  118
 41  ω    104.00 165.00   0.50    9.00    --   96.67  68.00  30.00  122
 42  ω     83.00 110.00   0.50    9.00    --   96.67  25.00   0.00   54
 43  ω     78.00 146.00   0.50    9.00    --   96.67  50.00  60.00  136
 44  ω     73.00 164.00   0.50    9.00    --   96.67  77.00   0.00  182
 45  ω     81.00 125.00   0.50    9.00    --   96.67 145.00-150.00   88
 46  ω     70.00 165.00   0.50    9.00    --   96.67  77.00 -30.00  190
 47  ω     74.00 135.00   0.50    9.00    --   96.67 155.00  50.00  122
 48  ω     72.00 108.00   0.50    1.71    --   41.21  50.00  90.00   72
 49  ω     26.00  61.00   0.50    1.71    --   41.21  50.00  90.00   70
 50  ω      9.00  35.00   0.50    1.71    --   41.21  93.00 -24.65   52
 51  ω      8.00  34.00   0.50    1.71    --   41.21  94.00 -62.55   52
 52  ω     11.00  36.00   0.50    1.71    --   41.21  88.00 -90.77   50
 53  ω     15.00  42.00   0.50    1.71    --   41.21  83.00-109.11   54
 54  ω     12.00  37.00   0.50    1.71    --   41.21  85.00-136.13   50
 55  ω    -21.00  42.00   0.50    1.71    --   41.21 -38.00 -30.00  126
 56  ω     19.00  71.00   0.50    1.71    --   41.21-104.00  30.00  104
 57  ω     34.00  61.00   0.50    9.00    --   96.67-117.00 120.00   54
 58  ω     31.00 111.00   0.50    9.00    --   96.67-121.00 169.00  160
 59  ω     31.00  89.00   0.50    1.71    --   41.21-121.00 169.00  116
 60  ω   -110.00 -52.00   0.50    1.71    --  -41.21-155.00  11.00  116
 61  ω   -107.00 -27.00   0.50    1.71    --  -41.21 155.00  50.00  160
 62  ω   -107.00 -27.00   0.50    9.00    --  -82.50 155.00  50.00  160
 63  ω   -108.00 -34.00   0.50    1.71    --  -41.21 -50.00 120.00  148
 64  ω   -109.00 -54.00   0.50    1.71    --  -41.21 -64.00   0.00  110
 65  ω   -132.00 -60.00   0.50    9.00    --  -82.50 -76.00-108.51  144
 66  ω   -146.00 -52.00   0.50    9.00    --  -82.50-155.00  11.00  188
 67  ω   -149.00 -75.00   0.50    9.00    --  -82.50-121.00 169.00  148
 68  ω   -150.00 -89.00   0.50    9.00    --  -82.50 -96.00 -60.00  122
 69  ω   -143.00 -78.00   0.50    9.00    --  -82.50 -87.00-180.00  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0294687000
_diffrn_orient_matrix_UB_12      -0.1075040000
_diffrn_orient_matrix_UB_13      -0.0306316000
_diffrn_orient_matrix_UB_21      0.0180984000
_diffrn_orient_matrix_UB_22      0.1783881000
_diffrn_orient_matrix_UB_23      0.0019872000
_diffrn_orient_matrix_UB_31      0.0045745000
_diffrn_orient_matrix_UB_32      -0.0133410000
_diffrn_orient_matrix_UB_33      0.2732619000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.505
_reflns_Friedel_fraction_full    0.502
_reflns_Friedel_fraction_max     0.496
_reflns_number_gt                2406
_reflns_number_total             2467
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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         0.127
_refine_diff_density_min         -0.131
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details 
;
 Flack x determined using 779 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.078(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2467
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0347
_refine_ls_restrained_S_all      1.039
_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)+(0.0668P)²+0.2590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1001
_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 Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b), C8(H8a,H8b), C6(H6a,H6b), C5(H5a,H5b), C11(H11a,H11b), C4(H4a,
 H4b), C7(H7a,H7b), C9(H9a,H9b), C3(H3a,H3b), C2(H2a,H2b)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C16(H16), C13(H13), C14(H14)
2.c Idealised Me refined as rotating group:
 C19(H19a,H19b,H19c), C1(H1a,H1b,H1c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.56103(2) 0.20746(9) -0.04427(12) 0.0667(2) Uani 1 1 d . . . . .
C17 C 0.62073(7) 0.1728(4) -0.1146(5) 0.0606(6) Uani 1 1 d . . . . .
H17 H 0.614228 0.120204 -0.258346 0.073 Uiso 1 1 calc R . . . .
C15 C 0.66160(7) 0.2617(4) 0.1574(5) 0.0598(6) Uani 1 1 d . . . . .
C10 C 0.50840(7) 0.2155(4) 0.1858(6) 0.0630(7) Uani 1 1 d . . . . .
H10A H 0.507744 0.084098 0.184418 0.076 Uiso 1 1 calc R . . . .
H10B H 0.499943 0.258099 0.033595 0.076 Uiso 1 1 calc R . . . .
C12 C 0.59943(6) 0.2369(3) 0.0425(5) 0.0543(6) Uani 1 1 d . . . . .
C8 C 0.45703(7) 0.2131(3) 0.3782(6) 0.0642(7) Uani 1 1 d . . . . .
H8A H 0.457793 0.082239 0.392700 0.077 Uiso 1 1 calc R . . . .
H8B H 0.447485 0.241644 0.223942 0.077 Uiso 1 1 calc R . . . .
C16 C 0.65099(7) 0.1867(4) -0.0591(5) 0.0626(6) Uani 1 1 d . . . . .
H16 H 0.664818 0.145458 -0.167403 0.075 Uiso 1 1 calc R . . . .
C6 C 0.40578(7) 0.2120(4) 0.5671(6) 0.0663(7) Uani 1 1 d . . . . .
H6A H 0.406947 0.081473 0.585425 0.080 Uiso 1 1 calc R . . . .
H6B H 0.396143 0.236980 0.412078 0.080 Uiso 1 1 calc R . . . .
C5 C 0.38597(7) 0.2886(4) 0.7605(6) 0.0669(7) Uani 1 1 d . . . . .
H5A H 0.395571 0.263727 0.915668 0.080 Uiso 1 1 calc R . . . .
H5B H 0.384719 0.419097 0.742095 0.080 Uiso 1 1 calc R . . . .
C11 C 0.54094(7) 0.2768(4) 0.2146(6) 0.0633(7) Uani 1 1 d . . . . .
H11A H 0.550319 0.223400 0.357347 0.076 Uiso 1 1 calc R . . . .
H11B H 0.541756 0.407588 0.230893 0.076 Uiso 1 1 calc R . . . .
C4 C 0.35419(7) 0.2109(4) 0.7533(6) 0.0692(7) Uani 1 1 d . . . . .
H4A H 0.355482 0.080593 0.773694 0.083 Uiso 1 1 calc R . . . .
H4B H 0.344748 0.234151 0.597075 0.083 Uiso 1 1 calc R . . . .
O1 O 0.70157(7) 0.3185(5) 0.4335(5) 0.1147(10) Uani 1 1 d . . . . .
C13 C 0.60958(6) 0.3175(3) 0.2553(5) 0.0593(6) Uani 1 1 d . . . . .
H13 H 0.595746 0.364205 0.359790 0.071 Uiso 1 1 calc R . . . .
C7 C 0.43753(7) 0.2882(4) 0.5727(6) 0.0662(7) Uani 1 1 d . . . . .
H7A H 0.447265 0.261938 0.727004 0.079 Uiso 1 1 calc R . . . .
H7B H 0.436373 0.418850 0.556157 0.079 Uiso 1 1 calc R . . . .
C9 C 0.48910(7) 0.2860(3) 0.3860(6) 0.0650(7) Uani 1 1 d . . . . .
H9A H 0.498857 0.253912 0.538255 0.078 Uiso 1 1 calc R . . . .
H9B H 0.488315 0.417156 0.377020 0.078 Uiso 1 1 calc R . . . .
C14 C 0.64016(6) 0.3281(4) 0.3109(5) 0.0593(6) Uani 1 1 d . . . . .
H14 H 0.646686 0.380897 0.454518 0.071 Uiso 1 1 calc R . . . .
C3 C 0.33413(7) 0.2878(4) 0.9422(6) 0.0708(8) Uani 1 1 d . . . . .
H3A H 0.332755 0.418071 0.921613 0.085 Uiso 1 1 calc R . . . .
H3B H 0.343554 0.264752 1.098507 0.085 Uiso 1 1 calc R . . . .
C2 C 0.30237(7) 0.2089(5) 0.9339(7) 0.0826(10) Uani 1 1 d . . . . .
H2A H 0.293042 0.230835 0.777041 0.099 Uiso 1 1 calc R . . . .
H2B H 0.303757 0.078749 0.956009 0.099 Uiso 1 1 calc R . . . .
C19 C 0.71771(9) 0.2264(7) 0.0555(9) 0.1073(14) Uani 1 1 d . . . . .
H19A H 0.715283 0.102442 0.006744 0.161 Uiso 1 1 calc GR . . . .
H19B H 0.737509 0.243090 0.128861 0.161 Uiso 1 1 calc GR . . . .
H19C H 0.715370 0.303976 -0.081490 0.161 Uiso 1 1 calc GR . . . .
C18 C 0.69418(8) 0.2731(5) 0.2312(7) 0.0792(9) Uani 1 1 d . . . . .
C1 C 0.28217(9) 0.2864(6) 1.1204(9) 0.1033(13) Uani 1 1 d . . . . .
H1A H 0.262521 0.231219 1.104771 0.155 Uiso 1 1 calc GR . . . .
H1B H 0.280281 0.414867 1.097959 0.155 Uiso 1 1 calc GR . . . .
H1C H 0.290898 0.262136 1.276711 0.155 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
S1 C12 1.761(3) . ?
S1 C11 1.806(3) . ?
C17 C12 1.397(4) . ?
C17 C16 1.365(4) . ?
C15 C16 1.398(4) . ?
C15 C14 1.394(4) . ?
C15 C18 1.485(5) . ?
C10 C11 1.511(4) . ?
C10 C9 1.529(4) . ?
C12 C13 1.391(4) . ?
C8 C7 1.521(4) . ?
C8 C9 1.515(4) . ?
C6 C5 1.529(4) . ?
C6 C7 1.511(4) . ?
C5 C4 1.517(4) . ?
C4 C3 1.519(4) . ?
O1 C18 1.214(5) . ?
C13 C14 1.377(4) . ?
C3 C2 1.519(4) . ?
C2 C1 1.514(5) . ?
C19 C18 1.501(5) . ?

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
C12 S1 C11 104.06(14) . . ?
C16 C17 C12 120.7(3) . . ?
C16 C15 C18 123.5(3) . . ?
C14 C15 C16 117.6(3) . . ?
C14 C15 C18 118.9(3) . . ?
C11 C10 C9 112.1(3) . . ?
C17 C12 S1 116.8(2) . . ?
C13 C12 S1 124.3(2) . . ?
C13 C12 C17 118.9(3) . . ?
C9 C8 C7 114.0(2) . . ?
C17 C16 C15 121.3(2) . . ?
C7 C6 C5 113.9(2) . . ?
C4 C5 C6 113.4(3) . . ?
C10 C11 S1 109.0(2) . . ?
C5 C4 C3 114.0(3) . . ?
C14 C13 C12 119.9(2) . . ?
C6 C7 C8 113.7(2) . . ?
C8 C9 C10 114.0(3) . . ?
C13 C14 C15 121.7(2) . . ?
C4 C3 C2 113.6(3) . . ?
C1 C2 C3 113.8(3) . . ?
C15 C18 C19 119.6(3) . . ?
O1 C18 C15 119.8(3) . . ?
O1 C18 C19 120.6(3) . . ?

_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 1.701
_oxdiff_exptl_absorpt_empirical_full_min 0.596
####################################################################### 
# 
# 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_ayj-adash_1
_database_code_depnum_ccdc_archive 'CCDC 2216735'
loop_
_audit_author_name
_audit_author_address
'KAKOLI MAJI'
;INDIAN INSTITUTE OF SCIENCE EDUCATION AND RESEARCH KOLKATA
India
;
_audit_update_record             
;
2022-11-01 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_audit_creation_date             2022-11-01
_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         'C18 H22 O S'
_chemical_formula_sum            'C18 H22 O S'
_chemical_formula_weight         286.41
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   6.46020(10)
_cell_length_b                   10.5870(2)
_cell_length_c                   11.9686(3)
_cell_angle_alpha                69.336(2)
_cell_angle_beta                 76.155(2)
_cell_angle_gamma                85.5380(10)
_cell_volume                     743.65(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8063
_cell_measurement_temperature    293
_cell_measurement_theta_max      67.9940
_cell_measurement_theta_min      4.0330
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.808
_exptl_absorpt_coefficient_mu    1.857
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12139
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.333
_diffrn_reflns_theta_min         4.053
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     17.00 108.00   0.50    0.20    --   40.33  64.00   0.00  182
  2  ω     17.00 108.00   0.50    0.20    --   40.33  64.00 -60.00  182
  3  ω     14.00 109.00   0.50    0.20    --   40.33  77.00-150.00  190
  4  ω     21.00 107.00   0.50    0.20    --   40.33  50.00-150.00  172
  5  ω     99.00 164.00   0.50    0.28    --   96.67 117.00 -60.00  130
  6  ω     70.00 158.00   0.50    0.28    --   96.67 161.00  22.00  176
  7  ω     99.00 163.00   0.50    0.28    --   96.67 118.00-129.00  128
  8  ω     81.00 164.00   0.50    0.28    --   96.67 145.00-180.00  166
  9  ω     99.00 164.00   0.50    0.28    --   96.67 117.00-150.00  130
 10  ω     83.00 164.00   0.50    0.28    --   96.67  33.00 -90.00  162
 11  ω     80.00 163.00   0.50    0.28    --   96.67  42.00 -60.00  166
 12  ω     70.00 165.00   0.50    0.28    --   96.67  77.00 150.00  190
 13  ω     83.00 164.00   0.50    0.28    --   96.67  33.00 150.00  162
 14  ω     70.00 165.00   0.50    0.28    --   96.67  77.00  30.00  190
 15  ω     80.00 163.00   0.50    0.28    --   96.67  42.00  30.00  166
 16  ω     83.00 164.00   0.50    0.28    --   96.67  33.00   0.00  162
 17  ω     28.00 105.00   0.50    0.28    --   96.67 -77.00  30.00  154
 18  ω     30.00  57.00   0.50    0.28    --   96.67 -50.00  90.00   54
 19  ω     28.00 105.00   0.50    0.28    --   96.67 -77.00 120.00  154
 20  ω     30.00  57.00   0.50    0.28    --   96.67 -50.00 150.00   54
 21  ω     29.00  83.00   0.50    0.28    --   96.67 -68.00   0.00  108
 22  ω     30.00  57.00   0.50    0.28    --   96.67 -50.00 120.00   54
 23  ω     28.00 105.00   0.50    0.28    --   96.67 -77.00 -60.00  154
 24  ω     30.00  57.00   0.50    0.28    --   96.67 -50.00-180.00   54
 25  ω     30.00  57.00   0.50    0.28    --   96.67 -50.00-150.00   54
 26  ω     30.00  57.00   0.50    0.28    --   96.67 -50.00 -60.00   54
 27  ω    -30.00  31.00   0.50    0.20    --   40.33 -25.00 150.00  122
 28  ω    -26.00  43.00   0.50    0.20    --   40.33 -38.00  60.00  138
 29  ω     18.00  79.00   0.50    0.20    --   40.33-104.00 -30.00  122
 30  ω     52.00 113.00   0.50    0.20    --   40.33-161.00  -7.00  122
 31  ω     30.00 109.00   0.50    0.28    --   96.67-117.00 -30.00  158
 32  ω     30.00 109.00   0.50    0.28    --   96.67-117.00-120.00  158
 33  ω     52.00 136.00   0.50    0.28    --   96.67-161.00  -7.00  168
 34  ω     22.00 106.00   0.50    0.28    --   96.67 -96.00-120.00  168
 35  ω     30.00 109.00   0.50    0.28    --   96.67-117.00  30.00  158
 36  ω     30.00 110.00   0.50    0.28    --   96.67-118.00 144.00  160
 37  ω     29.00  87.00   0.50    0.20    --   40.33-118.00 144.00  116
 38  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00 150.00  192
 39  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00 120.00  192
 40  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00  60.00  192
 41  ω   -108.00 -17.00   0.50    0.20    --  -40.33 -64.00  90.00  182
 42  ω   -108.00 -17.00   0.50    0.20    --  -40.33 -64.00   0.00  182
 43  ω   -107.00 -21.00   0.50    0.20    --  -40.33 -50.00  90.00  172
 44  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00 -30.00  192
 45  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00 -90.00  192
 46  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00-150.00  192
 47  ω   -150.00 -58.00   0.50    0.28    --  -82.50 -68.00-120.00  184
 48  ω   -150.00 -69.00   0.50    0.28    --  -82.50 -33.00-180.00  162
 49  ω   -142.00 -49.00   0.50    0.28    --  -82.50-161.00  -7.00  186
 50  ω   -109.00 -49.00   0.50    0.20    --  -40.33-161.00  -7.00  120
 51  ω   -149.00 -77.00   0.50    0.28    --  -82.50-118.00 144.00  144
 52  ω   -150.00 -69.00   0.50    0.28    --  -82.50 -33.00  90.00  162
 53  ω    -47.00 -15.00   0.50    0.28    --  -82.50  42.00   0.00   64
 54  ω    -57.00 -16.00   0.50    0.28    --  -82.50  50.00-120.00   82
 55  ω    -57.00 -16.00   0.50    0.28    --  -82.50  50.00 -30.00   82
 56  ω    -47.00 -15.00   0.50    0.28    --  -82.50  42.00  90.00   64
 57  ω    -47.00 -15.00   0.50    0.28    --  -82.50  42.00 120.00   64
 58  ω    -57.00  26.00   0.50    0.20    --  -40.33  50.00  30.00  166
 59  ω    -24.00  35.00   0.50    0.20    --  -40.33  12.00  60.00  118
 60  ω    -31.00  30.00   0.50    0.20    --  -40.33  25.00 -60.00  122
 61  ω    -31.00  30.00   0.50    0.20    --  -40.33  25.00-180.00  122
 62  ω    -84.00  -7.00   0.50    0.20    --  -40.33 118.00-129.00  154
 63  ω    -85.00 -16.00   0.50    0.28    --  -82.50 118.00-129.00  138
 64  ω   -111.00 -30.00   0.50    0.20    --  -40.33 161.00  22.00  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2439
_reflns_number_total             2656
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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         0.215
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2656
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0333
_refine_ls_restrained_S_all      1.077
_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)+(0.0523P)²+0.0967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0914
_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:
 C15(H15), C13(H13), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C10(H10A,H10B), C18(H18A,H18B), C16(H16A,H16B), C12(H12A,
 H12B), C14(H14A,H14B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C8(H8), C7(H7)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.68669(5) 0.82428(3) 0.64517(3) 0.02298(13) Uani 1 1 d . . . . .
O1 O 0.09738(16) 0.27363(10) 1.02101(10) 0.0335(3) Uani 1 1 d . . . . .
C17 C 0.8308(2) 0.94404(12) 0.40307(12) 0.0211(3) Uani 1 1 d . . . . .
H17A H 0.947046 0.977308 0.423734 0.025 Uiso 1 1 calc R . . . .
H17B H 0.711592 1.005118 0.407438 0.025 Uiso 1 1 calc R . . . .
C3 C 0.3949(2) 0.41673(13) 0.90887(11) 0.0208(3) Uani 1 1 d . . . . .
C10 C 0.5791(2) 0.75091(13) 0.46199(12) 0.0219(3) Uani 1 1 d . . . . .
H10A H 0.458399 0.810939 0.466211 0.026 Uiso 1 1 calc R . . . .
H10B H 0.535216 0.661676 0.520219 0.026 Uiso 1 1 calc R . . . .
C5 C 0.7050(2) 0.55637(13) 0.79092(12) 0.0227(3) Uani 1 1 d . . . . .
H5 H 0.852447 0.566913 0.767065 0.027 Uiso 1 1 calc R . . . .
C18 C 0.9549(2) 0.70625(13) 0.48832(12) 0.0207(3) Uani 1 1 d . . . . .
H18A H 0.913956 0.616517 0.546444 0.025 Uiso 1 1 calc R . . . .
H18B H 1.071848 0.737697 0.509823 0.025 Uiso 1 1 calc R . . . .
C9 C 0.76486(19) 0.80225(13) 0.49428(12) 0.0191(3) Uani 1 1 d . . . . .
C4 C 0.6163(2) 0.43305(13) 0.87086(12) 0.0216(3) Uani 1 1 d . . . . .
H4 H 0.704406 0.360894 0.899326 0.026 Uiso 1 1 calc R . . . .
C8 C 0.2659(2) 0.52681(13) 0.86645(12) 0.0221(3) Uani 1 1 d . . . . .
H8 H 0.118541 0.517347 0.893005 0.027 Uiso 1 1 calc R . . . .
C7 C 0.3530(2) 0.64975(13) 0.78566(12) 0.0224(3) Uani 1 1 d . . . . .
H7 H 0.264650 0.722008 0.757855 0.027 Uiso 1 1 calc R . . . .
C2 C 0.2910(2) 0.28465(13) 0.99295(12) 0.0240(3) Uani 1 1 d . . . . .
C15 C 0.9015(2) 0.93927(13) 0.27254(12) 0.0229(3) Uani 1 1 d . . . . .
H15 H 0.943380 1.030011 0.214178 0.027 Uiso 1 1 calc R . . . .
C6 C 0.5745(2) 0.66502(13) 0.74591(12) 0.0210(3) Uani 1 1 d . . . . .
C13 C 1.0260(2) 0.70134(13) 0.35780(12) 0.0221(3) Uani 1 1 d . . . . .
H13 H 1.147646 0.640468 0.353613 0.027 Uiso 1 1 calc R . . . .
C16 C 0.7164(2) 0.88734(14) 0.24036(13) 0.0251(3) Uani 1 1 d . . . . .
H16A H 0.596052 0.947772 0.243580 0.030 Uiso 1 1 calc R . . . .
H16B H 0.759770 0.884871 0.157766 0.030 Uiso 1 1 calc R . . . .
C11 C 0.6510(2) 0.74527(14) 0.33161(12) 0.0235(3) Uani 1 1 d . . . . .
H11 H 0.532930 0.712266 0.310760 0.028 Uiso 1 1 calc R . . . .
C12 C 0.8411(2) 0.64989(14) 0.32525(13) 0.0237(3) Uani 1 1 d . . . . .
H12A H 0.885591 0.645708 0.243276 0.028 Uiso 1 1 calc R . . . .
H12B H 0.799837 0.559685 0.382221 0.028 Uiso 1 1 calc R . . . .
C14 C 1.0913(2) 0.84381(13) 0.26649(13) 0.0242(3) Uani 1 1 d . . . . .
H14A H 1.209096 0.876579 0.286283 0.029 Uiso 1 1 calc R . . . .
H14B H 1.137909 0.841050 0.184093 0.029 Uiso 1 1 calc R . . . .
C1 C 0.4294(2) 0.16574(13) 1.03915(13) 0.0276(3) Uani 1 1 d . . . . .
H1A H 0.342179 0.092721 1.100241 0.041 Uiso 1 1 calc GR . . . .
H1B H 0.531103 0.190961 1.074493 0.041 Uiso 1 1 calc GR . . . .
H1C H 0.503391 0.137628 0.972220 0.041 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
S1 C9 1.8476(13) . ?
S1 C6 1.7774(13) . ?
O1 C2 1.2186(17) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C9 1.5320(17) . ?
C17 C15 1.5369(18) . ?
C3 C4 1.3978(19) . ?
C3 C8 1.3945(18) . ?
C3 C2 1.4994(18) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.5353(18) . ?
C10 C11 1.5391(18) . ?
C5 H5 0.9300 . ?
C5 C4 1.3860(19) . ?
C5 C6 1.3978(18) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C9 1.5361(17) . ?
C18 C13 1.5376(18) . ?
C4 H4 0.9300 . ?
C8 H8 0.9300 . ?
C8 C7 1.3823(19) . ?
C7 H7 0.9300 . ?
C7 C6 1.3984(19) . ?
C2 C1 1.5035(19) . ?
C15 H15 0.9800 . ?
C15 C16 1.5338(18) . ?
C15 C14 1.5319(18) . ?
C13 H13 0.9800 . ?
C13 C12 1.5330(18) . ?
C13 C14 1.5369(18) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C11 1.5337(19) . ?
C11 H11 0.9800 . ?
C11 C12 1.5329(18) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 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
C6 S1 C9 103.54(6) . . ?
H17A C17 H17B 108.2 . . ?
C9 C17 H17A 109.8 . . ?
C9 C17 H17B 109.8 . . ?
C9 C17 C15 109.58(10) . . ?
C15 C17 H17A 109.8 . . ?
C15 C17 H17B 109.8 . . ?
C4 C3 C2 122.33(12) . . ?
C8 C3 C4 118.91(12) . . ?
C8 C3 C2 118.75(12) . . ?
H10A C10 H10B 108.3 . . ?
C9 C10 H10A 109.8 . . ?
C9 C10 H10B 109.8 . . ?
C9 C10 C11 109.18(10) . . ?
C11 C10 H10A 109.8 . . ?
C11 C10 H10B 109.8 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.46(12) . . ?
C6 C5 H5 119.8 . . ?
H18A C18 H18B 108.3 . . ?
C9 C18 H18A 109.8 . . ?
C9 C18 H18B 109.8 . . ?
C9 C18 C13 109.34(10) . . ?
C13 C18 H18A 109.8 . . ?
C13 C18 H18B 109.8 . . ?
C17 C9 S1 104.42(8) . . ?
C17 C9 C10 109.48(10) . . ?
C17 C9 C18 109.60(10) . . ?
C10 C9 S1 112.15(9) . . ?
C10 C9 C18 109.60(10) . . ?
C18 C9 S1 111.45(9) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.24(12) . . ?
C5 C4 H4 119.9 . . ?
C3 C8 H8 119.4 . . ?
C7 C8 C3 121.22(12) . . ?
C7 C8 H8 119.4 . . ?
C8 C7 H7 120.1 . . ?
C8 C7 C6 119.73(12) . . ?
C6 C7 H7 120.1 . . ?
O1 C2 C3 120.27(12) . . ?
O1 C2 C1 120.76(12) . . ?
C3 C2 C1 118.95(12) . . ?
C17 C15 H15 109.6 . . ?
C16 C15 C17 109.41(11) . . ?
C16 C15 H15 109.6 . . ?
C14 C15 C17 109.23(11) . . ?
C14 C15 H15 109.6 . . ?
C14 C15 C16 109.44(10) . . ?
C5 C6 S1 120.79(10) . . ?
C5 C6 C7 119.39(12) . . ?
C7 C6 S1 119.74(10) . . ?
C18 C13 H13 109.5 . . ?
C12 C13 C18 109.43(10) . . ?
C12 C13 H13 109.5 . . ?
C12 C13 C14 109.39(11) . . ?
C14 C13 C18 109.42(10) . . ?
C14 C13 H13 109.5 . . ?
C15 C16 H16A 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
C11 C16 C15 109.58(11) . . ?
C11 C16 H16A 109.8 . . ?
C11 C16 H16B 109.8 . . ?
C10 C11 H11 109.4 . . ?
C16 C11 C10 109.26(10) . . ?
C16 C11 H11 109.4 . . ?
C12 C11 C10 109.77(10) . . ?
C12 C11 C16 109.54(11) . . ?
C12 C11 H11 109.4 . . ?
C13 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
C11 C12 C13 109.51(11) . . ?
C11 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C15 C14 C13 109.71(10) . . ?
C15 C14 H14A 109.7 . . ?
C15 C14 H14B 109.7 . . ?
C13 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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
C17 C15 C16 C11 -59.90(13) . . . . ?
C17 C15 C14 C13 60.02(14) . . . . ?
C3 C8 C7 C6 -0.4(2) . . . . ?
C10 C11 C12 C13 -59.93(14) . . . . ?
C18 C13 C12 C11 60.01(14) . . . . ?
C18 C13 C14 C15 -60.04(14) . . . . ?
C9 S1 C6 C5 80.40(11) . . . . ?
C9 S1 C6 C7 -102.84(11) . . . . ?
C9 C17 C15 C16 59.72(13) . . . . ?
C9 C17 C15 C14 -60.06(13) . . . . ?
C9 C10 C11 C16 -60.40(13) . . . . ?
C9 C10 C11 C12 59.74(13) . . . . ?
C9 C18 C13 C12 -60.16(13) . . . . ?
C9 C18 C13 C14 59.68(13) . . . . ?
C4 C3 C8 C7 1.6(2) . . . . ?
C4 C3 C2 O1 -177.84(12) . . . . ?
C4 C3 C2 C1 0.62(19) . . . . ?
C4 C5 C6 S1 179.05(10) . . . . ?
C4 C5 C6 C7 2.3(2) . . . . ?
C8 C3 C4 C5 -0.92(19) . . . . ?
C8 C3 C2 O1 1.68(19) . . . . ?
C8 C3 C2 C1 -179.86(11) . . . . ?
C8 C7 C6 S1 -178.37(10) . . . . ?
C8 C7 C6 C5 -1.6(2) . . . . ?
C2 C3 C4 C5 178.60(11) . . . . ?
C2 C3 C8 C7 -177.89(12) . . . . ?
C15 C17 C9 S1 179.66(8) . . . . ?
C15 C17 C9 C10 -60.09(13) . . . . ?
C15 C17 C9 C18 60.15(13) . . . . ?
C15 C16 C11 C10 60.33(13) . . . . ?
C15 C16 C11 C12 -59.96(14) . . . . ?
C6 S1 C9 C17 171.74(8) . . . . ?
C6 S1 C9 C10 53.29(10) . . . . ?
C6 S1 C9 C18 -70.01(10) . . . . ?
C6 C5 C4 C3 -1.0(2) . . . . ?
C13 C18 C9 S1 -174.99(8) . . . . ?
C13 C18 C9 C17 -59.90(13) . . . . ?
C13 C18 C9 C10 60.27(13) . . . . ?
C16 C15 C14 C13 -59.74(14) . . . . ?
C16 C11 C12 C13 60.04(14) . . . . ?
C11 C10 C9 S1 175.77(8) . . . . ?
C11 C10 C9 C17 60.36(13) . . . . ?
C11 C10 C9 C18 -59.89(13) . . . . ?
C12 C13 C14 C15 59.83(14) . . . . ?
C14 C15 C16 C11 59.75(14) . . . . ?
C14 C13 C12 C11 -59.85(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
;
####################################################################### 
# 
# 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_kku-066_auto_1
_database_code_depnum_ccdc_archive 'CCDC 2216737'
loop_
_audit_author_name
_audit_author_address
'KAKOLI MAJI'
;INDIAN INSTITUTE OF SCIENCE EDUCATION AND RESEARCH KOLKATA
India
;
_audit_update_record             
;
2022-11-01 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_audit_creation_date             2022-10-29
_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         'C24 H26 O3'
_chemical_formula_sum            'C24 H26 O3'
_chemical_formula_weight         362.45
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O'
_chemical_oxdiff_usercomment     100K
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   11.1315(4)
_cell_length_b                   16.4750(6)
_cell_length_c                   10.7131(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1964.69(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7817
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      68.0260
_cell_measurement_theta_min      2.6550
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.969
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10964
_diffrn_reflns_point_group_measured_fraction_full 0.880
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.654
_diffrn_reflns_theta_min         2.682
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00  -6.00   0.50    2.00    --  -41.33 116.00 139.00  156
  2  ω    -63.00  26.00   0.50    2.00    --  -41.33  58.00  65.00  178
  3  ω   -109.00 -18.00   0.50    2.00    --  -41.33 -64.00 125.00  182
  4  ω     27.00  86.00   0.50    2.00    --   41.33-116.00  50.00  118
  5  ω     20.00 109.00   0.50    2.00    --   41.33  58.00  65.00  178
  6  ω    -26.00  65.00   0.50    2.00    --   41.33 -64.00 125.00  182
  7  ω     56.00 117.00   0.50    2.00    --   41.33-169.00 -94.00  122
  8  ω    -76.00 -15.00   0.50    9.49    --  -82.50  64.00 -98.00  122
  9  ω    -67.00 -15.00   0.50    9.49    --  -82.50  58.00  65.00  104
 10  ω   -150.00 -59.00   0.50    9.49    --  -82.50 -64.00 125.00  182
 11  ω   -150.00 -61.00   0.50    9.49    --  -82.50 -58.00 -75.00  178
 12  ω     75.00 164.00   0.50    9.49    --   96.67  58.00  65.00  178
 13  ω     74.00 164.00   0.50    9.49    --   96.67  64.00 -98.00  180
 14  ω    100.00 164.00   0.50    9.49    --   96.67 116.00 139.00  128
 15  ω     29.00  76.00   0.50    9.49    --   96.67 -64.00 125.00   94
 16  ω     30.00  67.00   0.50    9.49    --   96.67 -58.00 -75.00   74
 17  ω     56.00 143.00   0.50    9.49    --   96.67-169.00 -94.00  174
 18  ω    -79.00   4.00   0.50    2.00    --  -41.33 104.00 -90.00  166
 19  ω    -64.00  26.00   0.50    2.00    --  -41.33  64.00 -98.00  180
 20  ω   -112.00 -45.00   0.50    2.00    --  -41.33-169.00 -94.00  134
 21  ω    -47.00 -15.00   0.50    9.49    --  -82.50  42.00 150.00   64
 22  ω     30.00  57.00   0.50    9.49    --   96.67 -50.00-120.00   54
 23  ω     44.00 127.00   0.50    9.49    --   96.67-145.00 -30.00  166
 24  ω     29.00  68.00   0.50    9.49    --   96.67 -59.00  60.00   78
 25  ω     99.00 164.00   0.50    9.49    --   96.67 117.00 120.00  130
 26  ω     30.00  57.00   0.50    9.49    --   96.67 -50.00-180.00   54
 27  ω     30.00  57.00   0.50    9.49    --   96.67 -50.00  60.00   54
 28  ω     30.00  57.00   0.50    9.49    --   96.67 -50.00-150.00   54
 29  ω     30.00  57.00   0.50    9.49    --   96.67 -50.00 150.00   54
 30  ω     29.00  83.00   0.50    9.49    --   96.67 -68.00  30.00  108
 31  ω   -108.00 -36.00   0.50    2.00    --  -41.33 -54.00-150.00  144
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0653611000
_diffrn_orient_matrix_UB_12      0.0983287000
_diffrn_orient_matrix_UB_13      -0.0111425000
_diffrn_orient_matrix_UB_21      0.0047496000
_diffrn_orient_matrix_UB_22      0.0222036000
_diffrn_orient_matrix_UB_23      0.1417389000
_diffrn_orient_matrix_UB_31      0.0665821000
_diffrn_orient_matrix_UB_32      0.0949849000
_diffrn_orient_matrix_UB_33      -0.0216351000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.695
_reflns_Friedel_fraction_full    0.771
_reflns_Friedel_fraction_max     0.756
_reflns_number_gt                2863
_reflns_number_total             3144
_reflns_odcompleteness_completeness 98.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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         0.201
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Flack x determined using 1089 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3144
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.108
_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)+(0.0699P)²+1.1360P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1418
_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 Ternary CH refined with riding coordinates:
 C12(H12)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C16(H16), C9(H9), C20(H20), C11(H11), C8(H8), C19(H19),
 C3(H3), C17(H17)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C13(H13A,H13B,H13C), C24(H24A,H24B,H24C), C23(H23A,H23B,
 H23C), C22(H22A,H22B,H22C)
;
_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
O1 O 0.3598(3) 0.13080(17) 0.7287(2) 0.0293(7) Uani 1 1 d . . . . .
O2 O 0.3068(3) 0.59009(16) 0.3565(3) 0.0308(6) Uani 1 1 d . . . . .
O3 O 0.1138(3) 0.61592(18) 0.3100(3) 0.0341(7) Uani 1 1 d . . . . .
C2 C 0.3407(3) 0.1928(2) 0.6457(3) 0.0233(8) Uani 1 1 d . . . . .
C7 C 0.2128(3) 0.4230(2) 0.3617(4) 0.0244(8) Uani 1 1 d . . . . .
C5 C 0.3256(3) 0.3160(2) 0.4642(3) 0.0231(8) Uani 1 1 d . . . . .
C14 C 0.1977(3) 0.5701(2) 0.3105(3) 0.0234(8) Uani 1 1 d . . . . .
C15 C 0.3179(3) 0.6664(2) 0.4146(4) 0.0251(8) Uani 1 1 d . . . . .
C4 C 0.4303(4) 0.2667(2) 0.4749(4) 0.0260(8) Uani 1 1 d . . . . .
H4 H 0.496098 0.275730 0.420145 0.031 Uiso 1 1 calc R . . . .
C10 C 0.2282(3) 0.3019(2) 0.5478(3) 0.0234(8) Uani 1 1 d . . . . .
C6 C 0.3150(3) 0.3772(2) 0.3727(4) 0.0236(8) Uani 1 1 d . . . . .
H6 H 0.380273 0.386916 0.317494 0.028 Uiso 1 1 calc R . . . .
C16 C 0.3952(3) 0.7218(2) 0.3614(4) 0.0268(8) Uani 1 1 d . . . . .
H16 H 0.436835 0.709079 0.286526 0.032 Uiso 1 1 calc R . . . .
C9 C 0.1254(3) 0.3512(2) 0.5375(3) 0.0236(8) Uani 1 1 d . . . . .
H9 H 0.060390 0.343542 0.593770 0.028 Uiso 1 1 calc R . . . .
C20 C 0.2591(4) 0.6835(2) 0.5254(4) 0.0288(9) Uani 1 1 d . . . . .
H20 H 0.207223 0.644436 0.562293 0.035 Uiso 1 1 calc R . . . .
C11 C 0.2386(4) 0.2394(2) 0.6385(3) 0.0254(8) Uani 1 1 d . . . . .
H11 H 0.174193 0.229652 0.694719 0.030 Uiso 1 1 calc R . . . .
C8 C 0.1178(4) 0.4101(2) 0.4473(3) 0.0256(8) Uani 1 1 d . . . . .
H8 H 0.047622 0.442725 0.442241 0.031 Uiso 1 1 calc R . . . .
C12 C 0.1984(4) 0.4847(2) 0.2570(3) 0.0268(8) Uani 1 1 d . . . . .
H12 H 0.269946 0.479854 0.201049 0.032 Uiso 1 1 calc R . . . .
C1 C 0.2705(4) 0.1185(2) 0.8223(4) 0.0320(9) Uani 1 1 d . . . . .
H1A H 0.194086 0.104185 0.782534 0.048 Uiso 1 1 calc GR . . . .
H1B H 0.260444 0.168433 0.870843 0.048 Uiso 1 1 calc GR . . . .
H1C H 0.295643 0.074362 0.877802 0.048 Uiso 1 1 calc GR . . . .
C19 C 0.2767(4) 0.7575(2) 0.5812(4) 0.0312(9) Uani 1 1 d . . . . .
H19 H 0.235996 0.769164 0.657045 0.037 Uiso 1 1 calc R . . . .
C3 C 0.4374(4) 0.2070(2) 0.5622(4) 0.0277(8) Uani 1 1 d . . . . .
H3 H 0.507708 0.174488 0.567357 0.033 Uiso 1 1 calc R . . . .
C18 C 0.3522(3) 0.8161(2) 0.5303(4) 0.0269(9) Uani 1 1 d . . . . .
C17 C 0.4114(4) 0.7970(2) 0.4192(4) 0.0282(8) Uani 1 1 d . . . . .
H17 H 0.463594 0.835851 0.382238 0.034 Uiso 1 1 calc R . . . .
C21 C 0.3637(4) 0.8986(3) 0.5956(5) 0.0356(10) Uani 1 1 d . . . . .
C13 C 0.0864(4) 0.4700(3) 0.1776(4) 0.0319(9) Uani 1 1 d . . . . .
H13A H 0.086719 0.414011 0.146880 0.048 Uiso 1 1 calc GR . . . .
H13B H 0.086257 0.507564 0.106678 0.048 Uiso 1 1 calc GR . . . .
H13C H 0.014478 0.479105 0.228484 0.048 Uiso 1 1 calc GR . . . .
C24 C 0.2420(4) 0.9411(3) 0.5953(5) 0.0391(10) Uani 1 1 d . . . . .
H24A H 0.210104 0.942361 0.510080 0.059 Uiso 1 1 calc GR . . . .
H24B H 0.251543 0.996787 0.626077 0.059 Uiso 1 1 calc GR . . . .
H24C H 0.186250 0.911607 0.649592 0.059 Uiso 1 1 calc GR . . . .
C23 C 0.4042(5) 0.8859(4) 0.7321(5) 0.0520(14) Uani 1 1 d . . . . .
H23A H 0.343151 0.854456 0.776964 0.078 Uiso 1 1 calc GR . . . .
H23B H 0.414553 0.938720 0.772675 0.078 Uiso 1 1 calc GR . . . .
H23C H 0.480611 0.856331 0.733301 0.078 Uiso 1 1 calc GR . . . .
C22 C 0.4551(6) 0.9536(3) 0.5310(7) 0.0671(18) Uani 1 1 d . . . . .
H22A H 0.533772 0.926924 0.530197 0.101 Uiso 1 1 calc GR . . . .
H22B H 0.460943 1.005118 0.576327 0.101 Uiso 1 1 calc GR . . . .
H22C H 0.429184 0.964027 0.445054 0.101 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
O1 C2 1.371(5) . ?
O1 C1 1.426(5) . ?
O2 C14 1.351(4) . ?
O2 C15 1.409(5) . ?
O3 C14 1.201(5) . ?
C2 C11 1.373(5) . ?
C2 C3 1.419(5) . ?
C7 C6 1.370(5) . ?
C7 C8 1.417(5) . ?
C7 C12 1.523(5) . ?
C5 C4 1.425(5) . ?
C5 C10 1.425(5) . ?
C5 C6 1.412(5) . ?
C14 C12 1.519(5) . ?
C15 C16 1.378(6) . ?
C15 C20 1.384(6) . ?
C4 C3 1.360(6) . ?
C10 C9 1.408(5) . ?
C10 C11 1.421(5) . ?
C16 C17 1.396(6) . ?
C9 C8 1.372(6) . ?
C20 C19 1.373(6) . ?
C12 C13 1.528(5) . ?
C19 C18 1.391(6) . ?
C18 C17 1.397(6) . ?
C18 C21 1.534(6) . ?
C21 C24 1.524(6) . ?
C21 C23 1.545(7) . ?
C21 C22 1.528(7) . ?

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
C2 O1 C1 117.0(3) . . ?
C14 O2 C15 117.2(3) . . ?
O1 C2 C11 125.5(3) . . ?
O1 C2 C3 114.5(3) . . ?
C11 C2 C3 120.0(3) . . ?
C6 C7 C8 118.8(4) . . ?
C6 C7 C12 121.2(3) . . ?
C8 C7 C12 119.9(3) . . ?
C10 C5 C4 118.6(3) . . ?
C6 C5 C4 122.1(4) . . ?
C6 C5 C10 119.3(3) . . ?
O2 C14 C12 111.1(3) . . ?
O3 C14 O2 123.2(4) . . ?
O3 C14 C12 125.7(3) . . ?
C16 C15 O2 117.6(4) . . ?
C16 C15 C20 121.1(4) . . ?
C20 C15 O2 121.2(3) . . ?
C3 C4 C5 121.0(4) . . ?
C9 C10 C5 118.4(3) . . ?
C9 C10 C11 122.5(3) . . ?
C11 C10 C5 119.1(3) . . ?
C7 C6 C5 121.5(4) . . ?
C15 C16 C17 119.0(4) . . ?
C8 C9 C10 120.9(3) . . ?
C19 C20 C15 119.1(4) . . ?
C2 C11 C10 120.7(4) . . ?
C9 C8 C7 121.1(4) . . ?
C7 C12 C13 113.0(3) . . ?
C14 C12 C7 109.9(3) . . ?
C14 C12 C13 110.6(3) . . ?
C20 C19 C18 122.2(4) . . ?
C4 C3 C2 120.6(4) . . ?
C19 C18 C17 117.6(4) . . ?
C19 C18 C21 119.1(4) . . ?
C17 C18 C21 123.3(4) . . ?
C16 C17 C18 121.1(4) . . ?
C18 C21 C23 109.6(4) . . ?
C24 C21 C18 109.4(3) . . ?
C24 C21 C23 108.9(4) . . ?
C24 C21 C22 108.5(4) . . ?
C22 C21 C18 112.0(4) . . ?
C22 C21 C23 108.3(5) . . ?

_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 2.281
_oxdiff_exptl_absorpt_empirical_full_min 0.639
####################################################################### 
# 
# 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_kkuka076_auto_1
_database_code_depnum_ccdc_archive 'CCDC 2216734'
loop_
_audit_author_name
_audit_author_address
'KAKOLI MAJI'
;INDIAN INSTITUTE OF SCIENCE EDUCATION AND RESEARCH KOLKATA
India
;
_audit_update_record             
;
2022-11-01 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_audit_creation_date             2022-10-29
_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         '2(C22 H22 O3)'
_chemical_formula_sum            'C44 H44 O6'
_chemical_formula_weight         668.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O'
_chemical_oxdiff_usercomment     '100 K'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   5.70840(10)
_cell_length_b                   12.2516(2)
_cell_length_c                   25.4722(4)
_cell_angle_alpha                88.8970(10)
_cell_angle_beta                 89.8080(10)
_cell_angle_gamma                83.7420(10)
_cell_volume                     1770.51(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20430
_cell_measurement_temperature    100.1(5)
_cell_measurement_theta_max      68.1010
_cell_measurement_theta_min      1.7760
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.937
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            30578
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.199
_diffrn_reflns_theta_min         1.735
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.1(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00 -12.00   0.50    0.20    --  -40.33 125.00  40.00  150
  2  ω   -108.00 -57.00   0.50    0.20    --  -40.33-147.00 157.00  102
  3  ω   -102.00 -24.00   0.50    0.20    --  -40.33 147.00-153.00  156
  4  ω     45.00 105.00   0.50    0.20    --   40.33-147.00 157.00  120
  5  ω     34.00  91.00   0.50    0.20    --   40.33-125.00 -37.00  114
  6  ω    -87.00 -15.00   0.50    1.00    --  -82.50 125.00  40.00  144
  7  ω   -151.00 -57.00   0.50    1.00    --  -82.50-147.00 157.00  188
  8  ω   -150.00 -73.00   0.50    1.00    --  -82.50-125.00 -37.00  154
  9  ω   -102.00 -24.00   0.50    1.00    --  -82.50 147.00-153.00  156
 10  ω     79.00 164.00   0.50    1.00    --   96.67 147.00-153.00  170
 11  ω     94.00 163.00   0.50    1.00    --   96.67 125.00  40.00  138
 12  ω     45.00 128.00   0.50    1.00    --   96.67-147.00 157.00  166
 13  ω     34.00 112.00   0.50    1.00    --   96.67-125.00 -37.00  156
 14  ω    -24.00  35.00   0.50    0.20    --  -40.33  12.00 -60.00  118
 15  ω    -24.00  35.00   0.50    0.20    --  -40.33  12.00-180.00  118
 16  ω    -43.00  26.00   0.50    0.20    --  -40.33  38.00 -90.00  138
 17  ω    -56.00  26.00   0.50    0.20    --  -40.33  50.00  60.00  164
 18  ω    -24.00  35.00   0.50    0.20    --  -40.33  12.00-120.00  118
 19  ω    -43.00  26.00   0.50    0.20    --  -40.33  38.00-150.00  138
 20  ω    -35.00  24.00   0.50    0.20    --   40.33 -12.00  60.00  118
 21  ω     21.00 107.00   0.50    0.20    --   40.33  50.00  90.00  172
 22  ω    -30.00  31.00   0.50    0.20    --   40.33 -25.00 -60.00  122
 23  ω    -30.00  31.00   0.50    0.20    --   40.33 -25.00-150.00  122
 24  ω    -35.00  24.00   0.50    0.20    --   40.33 -12.00   0.00  118
 25  ω     41.00  99.00   0.50    0.20    --   40.33-138.00-180.00  116
 26  ω    -47.00 -15.00   0.50    1.00    --  -82.50  42.00-180.00   64
 27  ω    -47.00 -15.00   0.50    1.00    --  -82.50  42.00  30.00   64
 28  ω    -80.00  -9.00   0.50    1.00    --  -82.50  96.00-180.00  142
 29  ω    -56.00 -16.00   0.50    1.00    --  -82.50  50.00  90.00   80
 30  ω   -160.00 -36.00   0.50    1.00    --  -82.50  -8.00 150.00  248
 31  ω     22.00 106.00   0.50    1.00    --   96.67 -96.00 -30.00  168
 32  ω     83.00 164.00   0.50    1.00    --   96.67  33.00  90.00  162
 33  ω     29.00  68.00   0.50    1.00    --   96.67 -59.00  30.00   78
 34  ω    105.00 170.00   0.50    1.00    --   96.67  96.00 -90.00  130
 35  ω     30.00 109.00   0.50    1.00    --   96.67-117.00 -30.00  158
 36  ω    105.00 170.00   0.50    1.00    --   96.67  96.00-180.00  130
 37  ω     83.00 164.00   0.50    1.00    --   96.67  33.00 -90.00  162
 38  ω     75.00 164.00   0.50    1.00    --   96.67  59.00 120.00  178
 39  ω     81.00 164.00   0.50    1.00    --   96.67 145.00   0.00  166
 40  ω     29.00  68.00   0.50    1.00    --   96.67 -59.00 -60.00   78
 41  ω     70.00 165.00   0.50    1.00    --   96.67  77.00 -60.00  190
 42  ω     30.00  57.00   0.50    1.00    --   96.67 -50.00 120.00   54
 43  ω     28.00 105.00   0.50    1.00    --   96.67 -77.00-150.00  154
 44  ω     99.00 164.00   0.50    1.00    --   96.67 117.00 150.00  130
 45  ω     81.00 164.00   0.50    1.00    --   96.67 145.00-120.00  166
 46  ω     44.00 127.00   0.50    1.00    --   96.67-145.00-120.00  166
 47  ω     73.00 165.00   0.50    1.00    --   96.67  68.00-150.00  184
 48  ω     44.00 127.00   0.50    1.00    --   96.67-145.00 -90.00  166
 49  ω     29.00  68.00   0.50    1.00    --   96.67 -59.00  90.00   78
 50  ω     29.00  68.00   0.50    1.00    --   96.67 -59.00-120.00   78
 51  ω     28.00 105.00   0.50    1.00    --   96.67 -77.00 -30.00  154
 52  ω    105.00 170.00   0.50    1.00    --   96.67  96.00 150.00  130
 53  ω    105.00 170.00   0.50    1.00    --   96.67  96.00 -30.00  130
 54  ω     99.00 164.00   0.50    1.00    --   96.67 117.00 120.00  130
 55  ω     30.00  57.00   0.50    1.00    --   96.67 -50.00-180.00   54
 56  ω     29.00  83.00   0.50    1.00    --   96.67 -68.00 120.00  108
 57  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00 -60.00  192
 58  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00 150.00  192
 59  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00  90.00  192
 60  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00-120.00  192
 61  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00   0.00  192
 62  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00 -90.00  192
 63  ω   -108.00 -17.00   0.50    0.20    --  -40.33 -64.00-180.00  182
 64  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00  30.00  192
 65  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00  60.00  192
 66  ω     14.00 109.00   0.50    0.20    --   40.33  77.00 120.00  190
 67  ω     14.00 109.00   0.50    0.20    --   40.33  77.00-150.00  190
 68  ω     14.00 109.00   0.50    0.20    --   40.33  77.00 -90.00  190
 69  ω     17.00 108.00   0.50    0.20    --   40.33  64.00   0.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0238211000
_diffrn_orient_matrix_UB_12      -0.0013165000
_diffrn_orient_matrix_UB_13      -0.0602524000
_diffrn_orient_matrix_UB_21      -0.0277225000
_diffrn_orient_matrix_UB_22      0.1265117000
_diffrn_orient_matrix_UB_23      -0.0017458000
_diffrn_orient_matrix_UB_31      0.2690237000
_diffrn_orient_matrix_UB_32      -0.0007597000
_diffrn_orient_matrix_UB_33      0.0050785000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5712
_reflns_number_total             6348
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_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         0.421
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         6348
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0481
_refine_ls_restrained_S_all      1.025
_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)+(0.0595P)²+0.7758P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1264
_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 Ternary CH refined with riding coordinates:
 C34(H34), C12(H12)
2.b Aromatic/amide H refined with riding coordinates:
 C33(H33), C29(H29), C30(H30), C3(H3), C11(H11), C10(H10), C25(H25), C8(H8),
 C7(H7), C26(H26), C32(H32), C6(H6), C38(H38), C16(H16), C42(H42), C40(H40),
 C20(H20), C18(H18)
2.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C23(H23a,H23b,H23c), C43(H43a,H43b,H43c), C21(H21a,H21b,
 H21c), C35(H35a,H35b,H35c), C13(H13a,H13b,H13c), C44(H44a,H44b,H44c), C22(H22a,
 H22b,H22c)
;
_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
O4 O 0.91351(19) 0.25095(10) 0.56156(4) 0.0347(3) Uani 1 1 d . . . . .
O3 O 0.4202(2) 0.89930(9) 0.82205(5) 0.0353(3) Uani 1 1 d . . . . .
O1 O 0.41524(19) 0.25472(10) 0.93723(4) 0.0360(3) Uani 1 1 d . . . . .
O6 O 0.9261(2) 0.88632(10) 0.68057(5) 0.0363(3) Uani 1 1 d . . . . .
O5 O 0.7410(2) 0.16021(11) 0.62616(5) 0.0457(3) Uani 1 1 d . . . . .
O2 O 0.2424(2) 0.16825(11) 0.87318(5) 0.0485(3) Uani 1 1 d . . . . .
C27 C 1.1174(3) 0.55254(14) 0.65606(6) 0.0292(3) Uani 1 1 d . . . . .
C5 C 0.6166(3) 0.56336(14) 0.84380(6) 0.0291(3) Uani 1 1 d . . . . .
C4 C 0.4035(3) 0.59808(14) 0.81656(6) 0.0285(3) Uani 1 1 d . . . . .
C28 C 0.9047(3) 0.58489(13) 0.68391(6) 0.0283(3) Uani 1 1 d . . . . .
C2 C 0.4708(3) 0.78779(13) 0.82596(6) 0.0293(3) Uani 1 1 d . . . . .
C24 C 0.9750(3) 0.77532(13) 0.67591(6) 0.0301(3) Uani 1 1 d . . . . .
C33 C 0.7657(3) 0.50085(14) 0.70001(6) 0.0310(4) Uani 1 1 d . . . . .
H33 H 0.625226 0.519589 0.719456 0.037 Uiso 1 1 calc R . . . .
C29 C 0.8364(3) 0.69747(14) 0.69373(6) 0.0297(3) Uani 1 1 d . . . . .
H29 H 0.695382 0.718942 0.712544 0.036 Uiso 1 1 calc R . . . .
C37 C 0.7375(3) 0.23016(14) 0.52569(6) 0.0305(3) Uani 1 1 d . . . . .
C30 C 1.1786(3) 0.44102(14) 0.64450(6) 0.0313(4) Uani 1 1 d . . . . .
H30 H 1.320813 0.420410 0.625967 0.038 Uiso 1 1 calc R . . . .
C3 C 0.3338(3) 0.71152(14) 0.80756(6) 0.0299(3) Uani 1 1 d . . . . .
H3 H 0.192873 0.734646 0.788858 0.036 Uiso 1 1 calc R . . . .
C11 C 0.2647(3) 0.51542(14) 0.80011(6) 0.0318(4) Uani 1 1 d . . . . .
H11 H 0.123738 0.535905 0.780967 0.038 Uiso 1 1 calc R . . . .
C10 C 0.3308(3) 0.40718(14) 0.81139(6) 0.0339(4) Uani 1 1 d . . . . .
H10 H 0.234434 0.353807 0.799927 0.041 Uiso 1 1 calc R . . . .
C15 C 0.2391(3) 0.23117(14) 0.97329(6) 0.0312(3) Uani 1 1 d . . . . .
C25 C 1.1894(3) 0.74309(14) 0.64930(6) 0.0334(4) Uani 1 1 d . . . . .
H25 H 1.286207 0.797334 0.637918 0.040 Uiso 1 1 calc R . . . .
C8 C 0.6794(3) 0.45039(14) 0.85484(6) 0.0317(4) Uani 1 1 d . . . . .
H8 H 0.821962 0.428157 0.873129 0.038 Uiso 1 1 calc R . . . .
C7 C 0.6857(3) 0.75324(14) 0.85221(6) 0.0328(4) Uani 1 1 d . . . . .
H7 H 0.781589 0.806541 0.863993 0.039 Uiso 1 1 calc R . . . .
C31 C 1.0391(3) 0.36139(14) 0.65920(6) 0.0309(3) Uani 1 1 d . . . . .
C26 C 1.2578(3) 0.63556(14) 0.63992(6) 0.0330(4) Uani 1 1 d . . . . .
H26 H 1.402482 0.615684 0.622211 0.040 Uiso 1 1 calc R . . . .
C39 C 0.3823(3) 0.29104(15) 0.47956(6) 0.0339(4) Uani 1 1 d . . . . .
C32 C 0.8303(3) 0.39366(14) 0.68804(6) 0.0324(4) Uani 1 1 d . . . . .
H32 H 0.733341 0.339338 0.699242 0.039 Uiso 1 1 calc R . . . .
C36 C 0.8988(3) 0.21029(13) 0.61102(6) 0.0323(4) Uani 1 1 d . . . . .
C6 C 0.7560(3) 0.64493(14) 0.86068(6) 0.0326(4) Uani 1 1 d . . . . .
H6 H 0.900840 0.623462 0.878191 0.039 Uiso 1 1 calc R . . . .
C38 C 0.5493(3) 0.30874(14) 0.51755(6) 0.0319(4) Uani 1 1 d . . . . .
H38 H 0.533175 0.373957 0.537425 0.038 Uiso 1 1 calc R . . . .
C16 C 0.0511(3) 0.30998(14) 0.98143(6) 0.0330(4) Uani 1 1 d . . . . .
H16 H 0.035850 0.376805 0.961566 0.040 Uiso 1 1 calc R . . . .
C17 C -0.1161(3) 0.28941(15) 1.01944(7) 0.0345(4) Uani 1 1 d . . . . .
C9 C 0.5403(3) 0.37219(14) 0.83986(6) 0.0322(4) Uani 1 1 d . . . . .
C41 C 0.6030(3) 0.11497(14) 0.45982(6) 0.0343(4) Uani 1 1 d . . . . .
C42 C 0.7682(3) 0.13525(14) 0.49742(7) 0.0342(4) Uani 1 1 d . . . . .
H42 H 0.902236 0.083519 0.503549 0.041 Uiso 1 1 calc R . . . .
C34 C 1.1009(3) 0.24257(14) 0.64358(7) 0.0335(4) Uani 1 1 d . . . . .
H34 H 1.245726 0.237899 0.621182 0.040 Uiso 1 1 calc R . . . .
C14 C 0.4009(3) 0.21748(13) 0.88812(7) 0.0345(4) Uani 1 1 d . . . . .
C40 C 0.4111(3) 0.19389(15) 0.45183(6) 0.0343(4) Uani 1 1 d . . . . .
H40 H 0.295921 0.180875 0.426541 0.041 Uiso 1 1 calc R . . . .
C19 C 0.1040(3) 0.11223(15) 1.03951(6) 0.0351(4) Uani 1 1 d . . . . .
C20 C 0.2693(3) 0.13466(14) 1.00172(7) 0.0357(4) Uani 1 1 d . . . . .
H20 H 0.402995 0.083149 0.995638 0.043 Uiso 1 1 calc R . . . .
C18 C -0.0875(3) 0.19025(15) 1.04741(6) 0.0354(4) Uani 1 1 d . . . . .
H18 H -0.202893 0.175413 1.072766 0.042 Uiso 1 1 calc R . . . .
C12 C 0.6027(3) 0.25208(14) 0.85518(7) 0.0360(4) Uani 1 1 d . . . . .
H12 H 0.747959 0.245585 0.877370 0.043 Uiso 1 1 calc R . . . .
C1 C 0.2079(3) 0.94067(15) 0.79587(7) 0.0389(4) Uani 1 1 d . . . . .
H1A H 0.215059 0.917271 0.759276 0.058 Uiso 1 1 calc GR . . . .
H1B H 0.188937 1.021070 0.796870 0.058 Uiso 1 1 calc GR . . . .
H1C H 0.073673 0.912126 0.813467 0.058 Uiso 1 1 calc GR . . . .
C23 C 0.7124(3) 0.92600(15) 0.70650(7) 0.0390(4) Uani 1 1 d . . . . .
H23A H 0.578885 0.898181 0.689004 0.059 Uiso 1 1 calc GR . . . .
H23B H 0.692823 1.006471 0.705050 0.059 Uiso 1 1 calc GR . . . .
H23C H 0.718827 0.900590 0.743231 0.059 Uiso 1 1 calc GR . . . .
C43 C 0.6392(4) 0.01209(16) 0.42787(7) 0.0452(4) Uani 1 1 d . . . . .
H43A H 0.770725 0.017176 0.403449 0.068 Uiso 1 1 calc GR . . . .
H43B H 0.495504 0.004019 0.408018 0.068 Uiso 1 1 calc GR . . . .
H43C H 0.674801 -0.051777 0.451385 0.068 Uiso 1 1 calc GR . . . .
C21 C 0.1391(4) 0.00680(16) 1.07165(7) 0.0451(4) Uani 1 1 d . . . . .
H21A H 0.173907 -0.055393 1.048211 0.068 Uiso 1 1 calc GR . . . .
H21B H -0.004769 -0.002340 1.091621 0.068 Uiso 1 1 calc GR . . . .
H21C H 0.270781 0.009762 1.095969 0.068 Uiso 1 1 calc GR . . . .
C35 C 1.1479(3) 0.16461(16) 0.69079(7) 0.0418(4) Uani 1 1 d . . . . .
H35A H 1.282561 0.185300 0.710618 0.063 Uiso 1 1 calc GR . . . .
H35B H 1.182959 0.089212 0.678582 0.063 Uiso 1 1 calc GR . . . .
H35C H 1.008268 0.169287 0.713472 0.063 Uiso 1 1 calc GR . . . .
C13 C 0.6491(4) 0.17830(16) 0.80795(7) 0.0435(4) Uani 1 1 d . . . . .
H13A H 0.511511 0.187077 0.784728 0.065 Uiso 1 1 calc GR . . . .
H13B H 0.678169 0.101569 0.819980 0.065 Uiso 1 1 calc GR . . . .
H13C H 0.787320 0.198804 0.788778 0.065 Uiso 1 1 calc GR . . . .
C44 C 0.1800(3) 0.37749(17) 0.46835(8) 0.0455(5) Uani 1 1 d . . . . .
H44A H 0.132630 0.415525 0.500828 0.068 Uiso 1 1 calc GR . . . .
H44B H 0.046725 0.342790 0.454593 0.068 Uiso 1 1 calc GR . . . .
H44C H 0.228812 0.430500 0.442334 0.068 Uiso 1 1 calc GR . . . .
C22 C -0.3178(3) 0.37533(18) 1.03060(8) 0.0472(5) Uani 1 1 d . . . . .
H22A H -0.270301 0.424920 1.057366 0.071 Uiso 1 1 calc GR . . . .
H22B H -0.453145 0.339690 1.043382 0.071 Uiso 1 1 calc GR . . . .
H22C H -0.361314 0.417398 0.998326 0.071 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
O4 C37 1.4072(19) . ?
O4 C36 1.352(2) . ?
O3 C2 1.367(2) . ?
O3 C1 1.424(2) . ?
O1 C15 1.4090(19) . ?
O1 C14 1.345(2) . ?
O6 C24 1.366(2) . ?
O6 C23 1.428(2) . ?
O5 C36 1.202(2) . ?
O2 C14 1.207(2) . ?
C27 C28 1.427(2) . ?
C27 C30 1.409(2) . ?
C27 C26 1.416(2) . ?
C5 C4 1.423(2) . ?
C5 C8 1.414(2) . ?
C5 C6 1.417(2) . ?
C4 C3 1.418(2) . ?
C4 C11 1.422(2) . ?
C28 C33 1.420(2) . ?
C28 C29 1.419(2) . ?
C2 C3 1.372(2) . ?
C2 C7 1.419(2) . ?
C24 C29 1.374(2) . ?
C24 C25 1.419(2) . ?
C33 C32 1.365(2) . ?
C37 C38 1.376(2) . ?
C37 C42 1.374(2) . ?
C30 C31 1.371(2) . ?
C11 C10 1.364(2) . ?
C10 C9 1.422(2) . ?
C15 C16 1.381(2) . ?
C15 C20 1.370(2) . ?
C25 C26 1.358(2) . ?
C8 C9 1.370(2) . ?
C7 C6 1.357(2) . ?
C31 C32 1.421(2) . ?
C31 C34 1.520(2) . ?
C39 C38 1.397(2) . ?
C39 C40 1.390(3) . ?
C39 C44 1.503(2) . ?
C36 C34 1.514(2) . ?
C16 C17 1.396(2) . ?
C17 C18 1.391(3) . ?
C17 C22 1.503(2) . ?
C9 C12 1.520(2) . ?
C41 C42 1.391(2) . ?
C41 C40 1.392(2) . ?
C41 C43 1.509(3) . ?
C34 C35 1.527(2) . ?
C14 C12 1.516(2) . ?
C19 C20 1.390(2) . ?
C19 C18 1.388(3) . ?
C19 C21 1.511(2) . ?
C12 C13 1.524(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C36 O4 C37 117.72(12) . . ?
C2 O3 C1 117.38(13) . . ?
C14 O1 C15 117.64(13) . . ?
C24 O6 C23 117.55(13) . . ?
C30 C27 C28 119.76(15) . . ?
C30 C27 C26 122.26(15) . . ?
C26 C27 C28 117.97(15) . . ?
C8 C5 C4 119.82(15) . . ?
C8 C5 C6 122.02(15) . . ?
C6 C5 C4 118.12(15) . . ?
C3 C4 C5 120.12(14) . . ?
C3 C4 C11 122.34(15) . . ?
C11 C4 C5 117.53(15) . . ?
C33 C28 C27 117.44(15) . . ?
C29 C28 C27 120.17(14) . . ?
C29 C28 C33 122.37(14) . . ?
O3 C2 C3 125.92(15) . . ?
O3 C2 C7 113.92(14) . . ?
C3 C2 C7 120.16(15) . . ?
O6 C24 C29 125.95(15) . . ?
O6 C24 C25 113.85(14) . . ?
C29 C24 C25 120.20(15) . . ?
C32 C33 C28 121.18(15) . . ?
C24 C29 C28 119.69(15) . . ?
C38 C37 O4 118.92(15) . . ?
C42 C37 O4 118.62(14) . . ?
C42 C37 C38 122.30(15) . . ?
C31 C30 C27 121.95(15) . . ?
C2 C3 C4 119.76(15) . . ?
C10 C11 C4 121.05(16) . . ?
C11 C10 C9 121.69(16) . . ?
C16 C15 O1 118.58(15) . . ?
C20 C15 O1 118.82(14) . . ?
C20 C15 C16 122.43(15) . . ?
C26 C25 C24 120.73(15) . . ?
C9 C8 C5 121.77(15) . . ?
C6 C7 C2 120.77(15) . . ?
C30 C31 C32 118.08(15) . . ?
C30 C31 C34 121.13(15) . . ?
C32 C31 C34 120.76(15) . . ?
C25 C26 C27 121.19(15) . . ?
C38 C39 C44 120.02(16) . . ?
C40 C39 C38 118.66(15) . . ?
C40 C39 C44 121.30(16) . . ?
C33 C32 C31 121.56(15) . . ?
O4 C36 C34 109.74(14) . . ?
O5 C36 O4 123.59(15) . . ?
O5 C36 C34 126.60(15) . . ?
C7 C6 C5 121.03(15) . . ?
C37 C38 C39 118.90(16) . . ?
C15 C16 C17 118.61(16) . . ?
C16 C17 C22 119.84(17) . . ?
C18 C17 C16 118.78(16) . . ?
C18 C17 C22 121.35(16) . . ?
C10 C9 C12 120.93(15) . . ?
C8 C9 C10 118.09(16) . . ?
C8 C9 C12 120.94(15) . . ?
C42 C41 C40 117.87(16) . . ?
C42 C41 C43 120.04(16) . . ?
C40 C41 C43 122.05(16) . . ?
C37 C42 C41 119.95(15) . . ?
C31 C34 C35 112.85(14) . . ?
C36 C34 C31 107.54(13) . . ?
C36 C34 C35 110.76(14) . . ?
O1 C14 C12 109.88(14) . . ?
O2 C14 O1 123.54(15) . . ?
O2 C14 C12 126.51(16) . . ?
C39 C40 C41 122.30(15) . . ?
C20 C19 C21 120.01(16) . . ?
C18 C19 C20 118.13(16) . . ?
C18 C19 C21 121.85(16) . . ?
C15 C20 C19 119.85(16) . . ?
C19 C18 C17 122.18(16) . . ?
C9 C12 C13 112.97(14) . . ?
C14 C12 C9 107.21(13) . . ?
C14 C12 C13 111.04(15) . . ?

_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 1.674
_oxdiff_exptl_absorpt_empirical_full_min 0.597
