# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2025

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

data_sk5c_auto
_database_code_depnum_ccdc_archive 'CCDC 2410547'
loop_
_audit_author_name
_audit_author_address
'Irshad Ali'
;Banaras Hindu University 
India
;
_audit_update_record             
;
2024-12-16 deposited with the CCDC.	2025-02-14 downloaded from the CCDC.
;
_audit_creation_date             2024-10-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H14 O6'
_chemical_formula_sum            'C14 H14 O6'
_chemical_formula_weight         278.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O'
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      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                   9.78624(14)
_cell_length_b                   14.74804(17)
_cell_length_c                   10.33498(15)
_cell_angle_alpha                90
_cell_angle_beta                 114.7462(18)
_cell_angle_gamma                90
_cell_volume                     1354.65(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9403
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.8290
_cell_measurement_theta_min      2.9930
_shelx_estimated_absorpt_T_max   0.898
_shelx_estimated_absorpt_T_min   0.860
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
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    1.364
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12925
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.110
_diffrn_reflns_theta_min         5.229
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  37.00   0.50    0.20    --   40.83 -32.00-180.00  128
  2  ω     28.00  83.00   0.50    0.20    --   96.04 -68.00-180.00  110
  3  ω     28.00  83.00   0.50    0.20    --   96.04 -68.00 -60.00  110
  4  ω     28.00  68.00   0.50    0.20    --   96.04 -59.00 -60.00   80
  5  ω     28.00  58.00   0.50    0.20    --   96.04 -51.00 -55.00   60
  6  ω     29.00  57.00   0.50    0.20    --   96.04 -50.00 -30.00   56
  7  ω    -26.00  58.00   0.50    0.20    --   40.83 -51.00 -55.00  168
  8  ω     29.00  57.00   0.50    0.20    --   96.04 -50.00-180.00   56
  9  ω     29.00  57.00   0.50    0.20    --   96.04 -50.00  30.00   56
 10  ω     29.00  57.00   0.50    0.20    --   96.04 -50.00  60.00   56
 11  ω     29.00  57.00   0.50    0.20    --   96.04 -50.00 120.00   56
 12  ω    -35.00  24.00   0.50    0.20    --   40.83 -11.00 120.00  118
 13  ω     29.00  57.00   0.50    0.20    --   96.04 -50.00-150.00   56
 14  ω     23.00 106.00   0.50    0.20    --   96.04 -96.00 -60.00  166
 15  ω     41.00 100.00   0.50    0.20    --   40.83-138.00-180.00  118
 16  ω     18.00  78.00   0.50    0.20    --   40.83-104.00-120.00  120
 17  ω     18.00  78.00   0.50    0.20    --   40.83-104.00 150.00  120
 18  ω    105.00 170.00   0.50    0.20    --   96.04  96.00   0.00  130
 19  ω     99.00 160.00   0.50    0.20    --   96.04 117.00 -30.00  122
 20  ω    105.00 170.00   0.50    0.20    --   96.04  96.00 -90.00  130
 21  ω     99.00 160.00   0.50    0.20    --   96.04 117.00-120.00  122
 22  ω    105.00 170.00   0.50    0.20    --   96.04  96.00 150.00  130
 23  ω     72.00 164.00   0.50    0.20    --   96.04  68.00  30.00  184
 24  ω     74.00 163.00   0.50    0.20    --   96.04  59.00-180.00  178
 25  ω     79.00 162.00   0.50    0.20    --   96.04  42.00-120.00  166
 26  ω     79.00 162.00   0.50    0.20    --   96.04  42.00  60.00  166
 27  ω     77.00 163.00   0.50    0.20    --   96.04  51.00  90.00  172
 28  ω     14.00 110.00   0.50    0.20    --   40.83  77.00   0.00  192
 29  ω     14.00 110.00   0.50    0.20    --   40.83  77.00  30.00  192
 30  ω     14.00 110.00   0.50    0.20    --   40.83  77.00  90.00  192
 31  ω     18.00 109.00   0.50    0.20    --   40.83  65.00 150.00  182
 32  ω     22.00 109.00   0.50    0.20    --   40.83  51.00  90.00  174
 33  ω     21.00 108.00   0.50    0.20    --   40.83  54.00 -90.00  174
 34  ω     14.00 110.00   0.50    0.20    --   40.83  77.00-150.00  192
 35  ω     14.00 110.00   0.50    0.20    --   40.83  77.00 -60.00  192
 36  ω    -24.00  35.00   0.50    0.20    --  -40.83  11.00 150.00  118
 37  ω    -58.00  27.00   0.50    0.20    --  -40.83  51.00  90.00  170
 38  ω    -58.00 -15.00   0.50    0.20    --  -82.50  51.00  90.00   86
 39  ω    -68.00 -14.00   0.50    0.20    --  -82.50  59.00  30.00  108
 40  ω    -47.00 -15.00   0.50    0.20    --  -82.50  42.00 -30.00   64
 41  ω    -57.00 -16.00   0.50    0.20    --  -82.50  50.00 -90.00   82
 42  ω   -107.00 -21.00   0.50    0.20    --  -40.83 -51.00 -55.00  172
 43  ω   -150.00 -63.00   0.50    0.20    --  -82.50 -51.00 -55.00  174
 44  ω   -109.00 -14.00   0.50    0.20    --  -40.83 -77.00-180.00  190
;
_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      -0.0054352000
_diffrn_orient_matrix_UB_12      -0.0627353000
_diffrn_orient_matrix_UB_13      -0.1212860000
_diffrn_orient_matrix_UB_21      -0.1670687000
_diffrn_orient_matrix_UB_22      -0.0202731000
_diffrn_orient_matrix_UB_23      -0.0388584000
_diffrn_orient_matrix_UB_31      -0.0459667000
_diffrn_orient_matrix_UB_32      0.0809816000
_diffrn_orient_matrix_UB_33      -0.1035824000
_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                2137
_reflns_number_total             2459
_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 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.0045(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2459
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0599
_refine_ls_restrained_S_all      1.090
_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)+(0.1085P)²+0.5813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1786
_refine_ls_wR_factor_ref         0.1851
_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, All O(H) groups
2. Rigid bond restraints
 C00H, O00J
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Ternary CH refined with riding coordinates:
 C008(H008), C00B(H00B)
3.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G)
3.c Idealised Me refined as rotating group:
 C00I(H00A,H00C,H00H), C00K(H00I,H00J,H00K)
3.d Idealised tetrahedral OH refined as rotating group:
 O002(H002), O004(H004)
;
_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 0.79405(15) 0.44122(10) 0.54598(14) 0.0395(4) Uani 1 1 d . . . . .
O002 O 0.56462(17) 0.52892(10) 0.16653(16) 0.0436(4) Uani 1 1 d . . . . .
H002 H 0.479678 0.512892 0.111958 0.065 Uiso 1 1 calc R U . . .
O003 O 0.35230(17) 0.38987(11) 0.13510(16) 0.0480(5) Uani 1 1 d . . . . .
O004 O 0.74032(18) 0.42340(12) 0.06861(16) 0.0491(5) Uani 1 1 d . . . . .
H004 H 0.809997 0.455428 0.121057 0.074 Uiso 1 1 calc R U . . .
O005 O 1.0047(2) 0.47420(15) 0.73025(19) 0.0658(6) Uani 1 1 d . . . . .
C006 C 0.5726(2) 0.41459(13) 0.3392(2) 0.0327(5) Uani 1 1 d . . . . .
C007 C 0.6469(2) 0.41144(13) 0.4867(2) 0.0327(5) Uani 1 1 d . . . . .
C008 C 0.6459(2) 0.45300(14) 0.2472(2) 0.0347(5) Uani 1 1 d . . . . .
H008 H 0.745789 0.474984 0.311899 0.042 Uiso 1 1 calc R U . . .
C009 C 0.5802(2) 0.38123(14) 0.5747(2) 0.0372(5) Uani 1 1 d . . . . .
C00A C 0.4229(2) 0.38426(14) 0.2801(2) 0.0371(5) Uani 1 1 d . . . . .
C00B C 0.6696(2) 0.38141(15) 0.1499(2) 0.0395(5) Uani 1 1 d . . . . .
H00B H 0.569987 0.360685 0.082556 0.047 Uiso 1 1 calc R U . . .
C00C C 0.8789(3) 0.44389(16) 0.6911(2) 0.0446(6) Uani 1 1 d . . . . .
C00D C 0.3528(2) 0.35318(16) 0.3647(3) 0.0454(6) Uani 1 1 d . . . . .
H00D H 0.253604 0.333251 0.322580 0.055 Uiso 1 1 calc R U . . .
C00E C 0.4308(3) 0.35209(16) 0.5103(3) 0.0463(6) Uani 1 1 d . . . . .
H00E H 0.383699 0.331763 0.566537 0.056 Uiso 1 1 calc R U . . .
C00F C 0.6683(3) 0.38172(16) 0.7253(2) 0.0457(6) Uani 1 1 d . . . . .
H00F H 0.626044 0.361205 0.785512 0.055 Uiso 1 1 calc R U . . .
C00G C 0.8103(3) 0.41120(18) 0.7807(2) 0.0490(6) Uani 1 1 d . . . . .
H00G H 0.865710 0.410567 0.879030 0.059 Uiso 1 1 calc R U . . .
C00H C 0.7559(3) 0.29945(18) 0.2287(3) 0.0538(6) Uani 1 1 d . U . . .
C00I C 0.1995(3) 0.3619(2) 0.0646(3) 0.0630(7) Uani 1 1 d . . . . .
H00A H 0.163723 0.373059 -0.035811 0.095 Uiso 1 1 calc R U . . .
H00C H 0.139485 0.395521 0.101370 0.095 Uiso 1 1 calc R U . . .
H00H H 0.192076 0.298352 0.080542 0.095 Uiso 1 1 calc R U . . .
O00J O 0.6843(5) 0.21935(19) 0.2132(4) 0.1324(13) Uani 1 1 d . U . . .
C00K C 0.9190(4) 0.3094(3) 0.3181(4) 0.0855(11) Uani 1 1 d . . . . .
H00I H 0.970159 0.321349 0.258400 0.128 Uiso 1 1 calc R U . . .
H00J H 0.957283 0.254431 0.370631 0.128 Uiso 1 1 calc R U . . .
H00K H 0.935376 0.358832 0.383368 0.128 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C007 1.379(2) . ?
O001 C00C 1.377(3) . ?
O002 H002 0.8200 . ?
O002 C008 1.423(2) . ?
O003 C00A 1.365(3) . ?
O003 C00I 1.423(3) . ?
O004 H004 0.8200 . ?
O004 C00B 1.433(2) . ?
O005 C00C 1.209(3) . ?
C006 C007 1.388(3) . ?
C006 C008 1.520(3) . ?
C006 C00A 1.404(3) . ?
C007 C009 1.397(3) . ?
C008 H008 0.9800 . ?
C008 C00B 1.541(3) . ?
C009 C00E 1.396(3) . ?
C009 C00F 1.429(3) . ?
C00A C00D 1.395(3) . ?
C00B H00B 0.9800 . ?
C00B C00H 1.504(3) . ?
C00C C00G 1.436(3) . ?
C00D H00D 0.9300 . ?
C00D C00E 1.373(3) . ?
C00E H00E 0.9300 . ?
C00F H00F 0.9300 . ?
C00F C00G 1.335(3) . ?
C00G H00G 0.9300 . ?
C00H O00J 1.348(4) . ?
C00H C00K 1.480(4) . ?
C00I H00A 0.9600 . ?
C00I H00C 0.9600 . ?
C00I H00H 0.9600 . ?
C00K H00I 0.9600 . ?
C00K H00J 0.9600 . ?
C00K H00K 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
C00C O001 C007 122.27(17) . . ?
C008 O002 H002 109.5 . . ?
C00A O003 C00I 119.04(18) . . ?
C00B O004 H004 109.5 . . ?
C007 C006 C008 122.16(17) . . ?
C007 C006 C00A 116.03(18) . . ?
C00A C006 C008 121.75(17) . . ?
O001 C007 C006 116.53(17) . . ?
O001 C007 C009 119.88(18) . . ?
C006 C007 C009 123.59(19) . . ?
O002 C008 C006 111.39(16) . . ?
O002 C008 H008 107.0 . . ?
O002 C008 C00B 110.91(16) . . ?
C006 C008 H008 107.0 . . ?
C006 C008 C00B 113.10(16) . . ?
C00B C008 H008 107.0 . . ?
C007 C009 C00F 118.3(2) . . ?
C00E C009 C007 118.0(2) . . ?
C00E C009 C00F 123.7(2) . . ?
O003 C00A C006 114.53(18) . . ?
O003 C00A C00D 123.51(19) . . ?
C00D C00A C006 121.95(19) . . ?
O004 C00B C008 109.13(17) . . ?
O004 C00B H00B 107.5 . . ?
O004 C00B C00H 111.46(18) . . ?
C008 C00B H00B 107.5 . . ?
C00H C00B C008 113.63(17) . . ?
C00H C00B H00B 107.5 . . ?
O001 C00C C00G 117.5(2) . . ?
O005 C00C O001 116.1(2) . . ?
O005 C00C C00G 126.4(2) . . ?
C00A C00D H00D 120.1 . . ?
C00E C00D C00A 119.8(2) . . ?
C00E C00D H00D 120.1 . . ?
C009 C00E H00E 119.7 . . ?
C00D C00E C009 120.6(2) . . ?
C00D C00E H00E 119.7 . . ?
C009 C00F H00F 119.5 . . ?
C00G C00F C009 120.9(2) . . ?
C00G C00F H00F 119.5 . . ?
C00C C00G H00G 119.5 . . ?
C00F C00G C00C 121.1(2) . . ?
C00F C00G H00G 119.5 . . ?
O00J C00H C00B 119.6(3) . . ?
O00J C00H C00K 122.1(3) . . ?
C00K C00H C00B 118.2(3) . . ?
O003 C00I H00A 109.5 . . ?
O003 C00I H00C 109.5 . . ?
O003 C00I H00H 109.5 . . ?
H00A C00I H00C 109.5 . . ?
H00A C00I H00H 109.5 . . ?
H00C C00I H00H 109.5 . . ?
C00H C00K H00I 109.5 . . ?
C00H C00K H00J 109.5 . . ?
C00H C00K H00K 109.5 . . ?
H00I C00K H00J 109.5 . . ?
H00I C00K H00K 109.5 . . ?
H00J C00K H00K 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
O001 C007 C009 C00E 179.69(18) . . . . ?
O001 C007 C009 C00F -0.4(3) . . . . ?
O001 C00C C00G C00F -1.8(3) . . . . ?
O002 C008 C00B O004 54.6(2) . . . . ?
O002 C008 C00B C00H 179.66(18) . . . . ?
O003 C00A C00D C00E -178.2(2) . . . . ?
O004 C00B C00H O00J -126.6(2) . . . . ?
O004 C00B C00H C00K 51.6(3) . . . . ?
O005 C00C C00G C00F 177.9(3) . . . . ?
C006 C007 C009 C00E 0.4(3) . . . . ?
C006 C007 C009 C00F -179.63(19) . . . . ?
C006 C008 C00B O004 -179.42(16) . . . . ?
C006 C008 C00B C00H -54.4(2) . . . . ?
C006 C00A C00D C00E 0.3(3) . . . . ?
C007 O001 C00C O005 -177.6(2) . . . . ?
C007 O001 C00C C00G 2.1(3) . . . . ?
C007 C006 C008 O002 -119.0(2) . . . . ?
C007 C006 C008 C00B 115.2(2) . . . . ?
C007 C006 C00A O003 178.81(17) . . . . ?
C007 C006 C00A C00D 0.3(3) . . . . ?
C007 C009 C00E C00D 0.1(3) . . . . ?
C007 C009 C00F C00G 0.7(3) . . . . ?
C008 C006 C007 O001 -2.9(3) . . . . ?
C008 C006 C007 C009 176.37(17) . . . . ?
C008 C006 C00A O003 1.8(3) . . . . ?
C008 C006 C00A C00D -176.74(19) . . . . ?
C008 C00B C00H O00J 109.6(3) . . . . ?
C008 C00B C00H C00K -72.2(3) . . . . ?
C009 C00F C00G C00C 0.4(4) . . . . ?
C00A C006 C007 O001 -179.90(16) . . . . ?
C00A C006 C007 C009 -0.6(3) . . . . ?
C00A C006 C008 O002 57.8(2) . . . . ?
C00A C006 C008 C00B -67.9(2) . . . . ?
C00A C00D C00E C009 -0.5(4) . . . . ?
C00C O001 C007 C006 178.21(18) . . . . ?
C00C O001 C007 C009 -1.1(3) . . . . ?
C00E C009 C00F C00G -179.4(2) . . . . ?
C00F C009 C00E C00D -179.8(2) . . . . ?
C00I O003 C00A C006 -179.2(2) . . . . ?
C00I O003 C00A C00D -0.7(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 6.391
_oxdiff_exptl_absorpt_empirical_full_min 0.694
####################################################################### 
# 
# 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_sk10a_autored
_database_code_depnum_ccdc_archive 'CCDC 2410671'
loop_
_audit_author_name
_audit_author_address
'Irshad Ali'
;Banaras Hindu University 
India
;
_audit_update_record             
;
2024-12-16 deposited with the CCDC.	2025-02-14 downloaded from the CCDC.
;
_audit_creation_date             2024-10-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C17 H22 O5'
_chemical_formula_sum            'C17 H22 O5'
_chemical_formula_weight         306.34
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_chemical_absolute_configuration .
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
_chemical_melting_point          ?
_exptl_crystal_description       needle
_exptl_crystal_colour            green
_diffrn_ambient_temperature      293(2)
_chemical_oxdiff_formula         'C H O '
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.
;

_cell_length_a                   6.79460(10)
_cell_length_b                   9.88250(10)
_cell_length_c                   22.9394(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1540.33(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6577
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.3430
_cell_measurement_theta_min      3.8430
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.897
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10601
_diffrn_reflns_point_group_measured_fraction_full 0.871
_diffrn_reflns_point_group_measured_fraction_max 0.866
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.114
_diffrn_reflns_theta_min         3.854
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     19.00  78.00   0.50    0.21    --   40.83-106.00  74.00  118
  2  ω    -59.00  27.00   0.50    0.21    --  -40.83  52.00 -54.00  172
  3  ω    -59.00 -15.00   0.50    0.84    --  -82.50  52.00 -54.00   88
  4  ω    -93.00 -13.00   0.50    0.84    --  -82.50  73.00  88.00  160
  5  ω    -47.00 -15.00   0.50    0.84    --  -82.50  42.00  60.00   64
  6  ω    -66.00  28.00   0.50    0.21    --  -40.83  73.00  88.00  188
  7  ω    -27.00  67.00   0.50    0.21    --   40.83 -73.00 -40.00  188
  8  ω    -26.00  59.00   0.50    0.21    --   40.83 -52.00 160.00  170
  9  ω    -31.00  28.00   0.50    0.21    --   40.83 -21.00 -30.00  118
 10  ω    -35.00  24.00   0.50    0.21    --   40.83 -11.00-120.00  118
 11  ω     21.00 109.00   0.50    0.21    --   40.83  52.00 -54.00  176
 12  ω     99.00 155.00   0.50    0.84    --   96.04 117.00-180.00  112
 13  ω    106.00 132.00   0.50    0.84    --   96.04  96.00-180.00   52
 14  ω     76.00 163.00   0.50    0.84    --   96.04  52.00 -54.00  174
 15  ω     70.00 164.00   0.50    0.84    --   96.04  73.00  88.00  188
 16  ω    115.00 169.00   0.50    0.84    --   96.04  96.00 150.00  108
 17  ω    104.00 165.00   0.50    0.84    --   96.04 106.00 174.00  122
 18  ω     29.00  55.00   0.50    0.84    --   96.04 -50.00  60.00   52
 19  ω     51.00  77.00   0.50    0.84    --   96.04 -68.00 150.00   52
 20  ω     28.00  67.00   0.50    0.84    --   96.04 -59.00 120.00   78
 21  ω     28.00  59.00   0.50    0.84    --   96.04 -52.00 160.00   62
 22  ω     49.00  74.00   0.50    0.84    --   96.04 -73.00 -40.00   50
 23  ω     29.00  67.00   0.50    0.84    --   96.04 -59.00 -90.00   76
 24  ω     28.00  68.00   0.50    0.84    --   96.04 -59.00-120.00   80
 25  ω     32.00  57.00   0.50    0.84    --   96.04 -50.00-180.00   50
 26  ω     29.00  54.00   0.50    0.84    --   96.04 -50.00 -30.00   50
 27  ω     29.00  54.00   0.50    0.84    --   96.04 -50.00  90.00   50
 28  ω    -78.00   3.00   0.50    0.21    --  -40.83 106.00 174.00  162
 29  ω    -83.00 -14.00   0.50    0.84    --  -82.50 106.00 174.00  138
 30  ω   -150.00 -63.00   0.50    0.84    --  -82.50 -52.00 160.00  174
 31  ω   -109.00 -15.00   0.50    0.21    --  -40.83 -73.00 -40.00  188
 32  ω   -152.00 -57.00   0.50    0.84    --  -82.50 -73.00 -40.00  190
;
_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      0.1244227000
_diffrn_orient_matrix_UB_12      0.0586251000
_diffrn_orient_matrix_UB_13      -0.0501432000
_diffrn_orient_matrix_UB_21      -0.1806271000
_diffrn_orient_matrix_UB_22      0.0790631000
_diffrn_orient_matrix_UB_23      -0.0222043000
_diffrn_orient_matrix_UB_31      0.0574530000
_diffrn_orient_matrix_UB_32      0.1208342000
_diffrn_orient_matrix_UB_33      0.0387950000
_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         0.486
_reflns_Friedel_fraction_full    0.691
_reflns_Friedel_fraction_max     0.685
_reflns_number_gt                2173
_reflns_number_total             2435
_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 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Flack x determined using 660 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2435
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      1.094
_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)+(0.1408P)²+0.1663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1909
_refine_ls_wR_factor_ref         0.1984
_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, All C(H,H,H,H,H,H) groups, All O(H) groups
2. Restrained distances
 C5-H1A
 2.22 with sigma of 0.04
 C4-H4
 1.9 with sigma of 0.04
3. Rigid bond restraints
 C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C5, C1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Fixed Sof: H1A(0.5) H1B(0.5) H1C(0.5) H1D(0.5) H1E(0.5) H1F(0.5)
5.a Ternary CH refined with riding coordinates:
 C4(H4A)
5.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
5.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C9(H9), C3(H3)
5.d Disordered Me refined with riding coordinates:
 C1(H1A,H1B,H1C,H1D,H1E,H1F)
5.e Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C7(H7A,H7B,H7C), C15(H15A,H15B,H15C), C2(H2A,H2B,H2C)
5.f Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_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 0.7865(4) 0.0759(3) 0.55176(11) 0.0611(9) Uani 1 1 d . . . . .
O4 O 0.4785(5) 0.2572(3) 0.68914(15) 0.0790(11) Uani 1 1 d . . . . .
H4 H 0.514504 0.333895 0.680541 0.119 Uiso 1 1 calc DR U . . .
O5 O 0.7655(5) 0.4514(3) 0.42397(12) 0.0774(11) Uani 1 1 d . . . . .
O3 O 0.7884(6) 0.5088(3) 0.63321(13) 0.0828(11) Uani 1 1 d . . . . .
O2 O 0.7805(7) -0.1334(3) 0.51971(16) 0.0893(12) Uani 1 1 d . . . . .
C6 C 0.7896(5) 0.2932(4) 0.59291(16) 0.0572(11) Uani 1 1 d . . . . .
C8 C 0.7828(5) 0.2138(4) 0.54302(17) 0.0553(11) Uani 1 1 d . . . . .
C10 C 0.7717(5) 0.4070(4) 0.48054(17) 0.0604(12) Uani 1 1 d . . . . .
C12 C 0.7747(5) 0.2655(4) 0.48632(16) 0.0574(11) Uani 1 1 d . . . . .
C14 C 0.7747(6) 0.1719(5) 0.43857(17) 0.0664(12) Uani 1 1 d . . . . .
H14 H 0.772228 0.204000 0.400466 0.080 Uiso 1 1 calc R U . . .
C16 C 0.7823(6) 0.4322(4) 0.58365(17) 0.0621(11) Uani 1 1 d . . . . .
C17 C 0.7811(6) -0.0162(4) 0.50658(18) 0.0664(12) Uani 1 1 d . . . . .
C9 C 0.7740(6) 0.4898(4) 0.52799(17) 0.0645(11) Uani 1 1 d . . . . .
H9 H 0.770114 0.583296 0.523459 0.077 Uiso 1 1 calc R U . . .
C5 C 0.6717(7) 0.0735(4) 0.72970(17) 0.0678(12) Uani 1 1 d D U . . .
C11 C 0.8139(6) 0.2317(4) 0.65237(17) 0.0634(12) Uani 1 1 d . . . . .
H11A H 0.854155 0.302122 0.679289 0.076 Uiso 1 1 calc R U . . .
H11B H 0.919121 0.165453 0.650699 0.076 Uiso 1 1 calc R U . . .
C3 C 0.7781(7) 0.0386(5) 0.44860(19) 0.0708(12) Uani 1 1 d . . . . .
H3 H 0.778618 -0.020399 0.417026 0.085 Uiso 1 1 calc R U . . .
C13 C 0.7704(10) 0.5942(5) 0.4142(2) 0.0923(17) Uani 1 1 d . . . . .
H13A H 0.749592 0.612410 0.373591 0.138 Uiso 1 1 calc R U . . .
H13B H 0.896178 0.629261 0.425864 0.138 Uiso 1 1 calc R U . . .
H13C H 0.668651 0.636906 0.436711 0.138 Uiso 1 1 calc R U . . .
C7 C 0.7768(11) 0.6510(5) 0.6284(3) 0.1003(19) Uani 1 1 d . . . . .
H7A H 0.876053 0.682529 0.601869 0.151 Uiso 1 1 calc R U . . .
H7B H 0.797295 0.691228 0.665995 0.151 Uiso 1 1 calc R U . . .
H7C H 0.649194 0.676014 0.614004 0.151 Uiso 1 1 calc R U . . .
C15 C 0.7444(11) 0.1538(7) 0.78099(19) 0.110(2) Uani 1 1 d . . . . .
H15A H 0.764338 0.094402 0.813578 0.165 Uiso 1 1 calc R U . . .
H15B H 0.648732 0.221346 0.791062 0.165 Uiso 1 1 calc R U . . .
H15C H 0.866510 0.196904 0.771099 0.165 Uiso 1 1 calc R U . . .
C2 C 0.8053(12) -0.0406(5) 0.7151(3) 0.118(2) Uani 1 1 d . . . . .
H2A H 0.935957 -0.006639 0.708823 0.176 Uiso 1 1 calc R U . . .
H2B H 0.759524 -0.084760 0.680422 0.176 Uiso 1 1 calc R U . . .
H2C H 0.806824 -0.104193 0.746784 0.176 Uiso 1 1 calc R U . . .
C1 C 0.4855(7) 0.0119(4) 0.74498(16) 0.0648(11) Uani 1 1 d . U . . .
H1A H 0.392353 0.081186 0.754900 0.097 Uiso 0.5 1 calc DR U P . .
H1B H 0.436943 -0.039252 0.712429 0.097 Uiso 0.5 1 calc R U P . .
H1C H 0.503644 -0.047239 0.777760 0.097 Uiso 0.5 1 calc R U P . .
H1D H 0.496274 -0.084723 0.741826 0.097 Uiso 0.5 1 calc R U P . .
H1E H 0.451683 0.035715 0.784297 0.097 Uiso 0.5 1 calc R U P . .
H1F H 0.384983 0.043703 0.718966 0.097 Uiso 0.5 1 calc R U P . .
C4 C 0.6314(6) 0.1637(3) 0.67632(15) 0.0547(10) Uani 1 1 d D . . . .
H4A H 0.581661 0.104125 0.645509 0.066 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C8 1.378(4) . ?
O1 C17 1.380(5) . ?
O4 H4 0.8200 . ?
O4 C4 1.422(4) . ?
O5 C10 1.370(4) . ?
O5 C13 1.429(6) . ?
O3 C16 1.366(5) . ?
O3 C7 1.412(6) . ?
O2 C17 1.197(5) . ?
C6 C8 1.389(6) . ?
C6 C16 1.391(5) . ?
C6 C11 1.502(5) . ?
C8 C12 1.399(5) . ?
C10 C12 1.405(6) . ?
C10 C9 1.361(6) . ?
C12 C14 1.434(6) . ?
C14 H14 0.9300 . ?
C14 C3 1.337(6) . ?
C16 C9 1.399(5) . ?
C17 C3 1.437(6) . ?
C9 H9 0.9300 . ?
C5 C15 1.503(7) . ?
C5 C2 1.486(7) . ?
C5 C1 1.448(6) . ?
C5 C4 1.539(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C4 1.513(5) . ?
C3 H3 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?
C1 H1F 0.9600 . ?
C4 H4A 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 O1 C17 122.9(3) . . ?
C4 O4 H4 109.5 . . ?
C10 O5 C13 117.6(4) . . ?
C16 O3 C7 119.0(4) . . ?
C8 C6 C16 115.5(3) . . ?
C8 C6 C11 121.5(3) . . ?
C16 C6 C11 122.9(4) . . ?
O1 C8 C6 116.0(3) . . ?
O1 C8 C12 119.8(4) . . ?
C6 C8 C12 124.1(3) . . ?
O5 C10 C12 114.1(4) . . ?
C9 C10 O5 124.4(4) . . ?
C9 C10 C12 121.5(4) . . ?
C8 C12 C10 116.9(4) . . ?
C8 C12 C14 118.3(4) . . ?
C10 C12 C14 124.8(3) . . ?
C12 C14 H14 119.9 . . ?
C3 C14 C12 120.3(4) . . ?
C3 C14 H14 119.9 . . ?
O3 C16 C6 114.7(3) . . ?
O3 C16 C9 122.4(3) . . ?
C6 C16 C9 122.9(4) . . ?
O1 C17 C3 116.5(4) . . ?
O2 C17 O1 116.7(4) . . ?
O2 C17 C3 126.8(4) . . ?
C10 C9 C16 119.0(4) . . ?
C10 C9 H9 120.5 . . ?
C16 C9 H9 120.5 . . ?
C15 C5 C4 112.1(3) . . ?
C2 C5 C15 112.1(5) . . ?
C2 C5 C4 111.7(4) . . ?
C1 C5 C15 108.6(4) . . ?
C1 C5 C2 105.6(4) . . ?
C1 C5 C4 106.3(3) . . ?
C6 C11 H11A 108.6 . . ?
C6 C11 H11B 108.6 . . ?
C6 C11 C4 114.8(3) . . ?
H11A C11 H11B 107.5 . . ?
C4 C11 H11A 108.6 . . ?
C4 C11 H11B 108.6 . . ?
C14 C3 C17 122.1(4) . . ?
C14 C3 H3 119.0 . . ?
C17 C3 H3 119.0 . . ?
O5 C13 H13A 109.5 . . ?
O5 C13 H13B 109.5 . . ?
O5 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O3 C7 H7A 109.5 . . ?
O3 C7 H7B 109.5 . . ?
O3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C15 H15A 109.5 . . ?
C5 C15 H15B 109.5 . . ?
C5 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C5 C2 H2A 109.5 . . ?
C5 C2 H2B 109.5 . . ?
C5 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C5 C1 H1A 109.5 . . ?
C5 C1 H1B 109.5 . . ?
C5 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
H1D C1 H1E 109.5 . . ?
H1D C1 H1F 109.5 . . ?
H1E C1 H1F 109.5 . . ?
O4 C4 C5 110.0(3) . . ?
O4 C4 C11 112.6(3) . . ?
O4 C4 H4A 106.7 . . ?
C5 C4 H4A 106.7 . . ?
C11 C4 C5 113.6(3) . . ?
C11 C4 H4A 106.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C8 C12 C10 -179.9(3) . . . . ?
O1 C8 C12 C14 -1.3(5) . . . . ?
O1 C17 C3 C14 -2.0(6) . . . . ?
O5 C10 C12 C8 179.4(3) . . . . ?
O5 C10 C12 C14 1.0(6) . . . . ?
O5 C10 C9 C16 -179.4(3) . . . . ?
O3 C16 C9 C10 178.9(4) . . . . ?
O2 C17 C3 C14 178.5(5) . . . . ?
C6 C8 C12 C10 -0.5(5) . . . . ?
C6 C8 C12 C14 178.0(3) . . . . ?
C6 C16 C9 C10 0.4(6) . . . . ?
C6 C11 C4 O4 -67.7(4) . . . . ?
C6 C11 C4 C5 166.3(3) . . . . ?
C8 O1 C17 O2 -178.3(4) . . . . ?
C8 O1 C17 C3 2.1(5) . . . . ?
C8 C6 C16 O3 179.8(3) . . . . ?
C8 C6 C16 C9 -1.6(6) . . . . ?
C8 C6 C11 C4 -75.2(5) . . . . ?
C8 C12 C14 C3 1.4(6) . . . . ?
C10 C12 C14 C3 179.8(4) . . . . ?
C12 C10 C9 C16 0.9(6) . . . . ?
C12 C14 C3 C17 0.3(7) . . . . ?
C16 C6 C8 O1 -178.9(3) . . . . ?
C16 C6 C8 C12 1.7(5) . . . . ?
C16 C6 C11 C4 108.2(4) . . . . ?
C17 O1 C8 C6 -179.9(3) . . . . ?
C17 O1 C8 C12 -0.4(5) . . . . ?
C9 C10 C12 C8 -0.8(6) . . . . ?
C9 C10 C12 C14 -179.3(3) . . . . ?
C11 C6 C8 O1 4.2(5) . . . . ?
C11 C6 C8 C12 -175.2(4) . . . . ?
C11 C6 C16 O3 -3.4(6) . . . . ?
C11 C6 C16 C9 175.2(4) . . . . ?
C13 O5 C10 C12 -177.5(4) . . . . ?
C13 O5 C10 C9 2.8(6) . . . . ?
C7 O3 C16 C6 -178.4(5) . . . . ?
C7 O3 C16 C9 3.0(8) . . . . ?
C15 C5 C4 O4 -63.1(5) . . . . ?
C15 C5 C4 C11 64.2(5) . . . . ?
C2 C5 C4 O4 170.2(4) . . . . ?
C2 C5 C4 C11 -62.5(5) . . . . ?
C1 C5 C4 O4 55.5(4) . . . . ?
C1 C5 C4 C11 -177.2(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 1.095
_oxdiff_exptl_absorpt_empirical_full_min 0.910

