# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

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

data_kpk_182_km_66_autored
_database_code_depnum_ccdc_archive 'CCDC 2363005'
loop_
_audit_author_name
_audit_author_address
'Darshan mhatre'
;IIT Bombay
India
;
_audit_update_record             
;
2024-06-15 deposited with the CCDC.	2025-03-31 downloaded from the CCDC.
;
_audit_creation_date             2021-10-04
_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         'C15 H18 O6'
_chemical_formula_sum            'C15 H18 O6'
_chemical_formula_weight         294.29
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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'

_cell_length_a                   8.5016(4)
_cell_length_b                   11.7104(5)
_cell_length_c                   14.3897(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1432.60(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2329
_cell_measurement_temperature    150
_cell_measurement_theta_max      22.6400
_cell_measurement_theta_min      2.2470
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.11330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.036
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11755
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.990
_diffrn_reflns_theta_max         24.990
_diffrn_reflns_theta_min         2.242
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -100.81  15.69   0.50    3.00    --   -9.84 -59.25  20.08  233
  2  φ    -68.21  83.79   0.50    3.00  15.81  -9.84 -59.25    --   304
  3  ω     -6.31  15.69   0.50    3.00    --   -9.84 -59.25  92.08   44
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0380541000
_diffrn_orient_matrix_UB_12      -0.0018062000
_diffrn_orient_matrix_UB_13      -0.0438351000
_diffrn_orient_matrix_UB_21      -0.0740604000
_diffrn_orient_matrix_UB_22      0.0032093000
_diffrn_orient_matrix_UB_23      -0.0225364000
_diffrn_orient_matrix_UB_31      0.0050946000
_diffrn_orient_matrix_UB_32      0.0604696000
_diffrn_orient_matrix_UB_33      -0.0001114000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.719
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2121
_reflns_number_total             2516
_reflns_odcompleteness_completeness 83.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Flack x determined using 760 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.8(9)
_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     193
_refine_ls_number_reflns         2516
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0506P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0972
_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 O(H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8), C14(H14), C11(H11), C6(H6), C5(H5), C4(H4A)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12)
2.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C1(H1A,H1B,H1C)
2.e 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
O6 O 0.2995(2) 0.52600(17) 0.43285(13) 0.0256(5) Uani 1 1 d . . . . .
O3 O 0.5556(2) 0.41991(19) 0.25370(15) 0.0318(5) Uani 1 1 d . . . . .
O2 O 0.6114(3) 0.46218(18) 0.46492(13) 0.0306(5) Uani 1 1 d . . . . .
O4 O 0.2935(3) 0.28389(19) 0.19827(17) 0.0375(6) Uani 1 1 d . . . . .
H4 H 0.207702 0.263185 0.174669 0.056 Uiso 1 1 calc GR . . . .
O1 O 0.7762(3) 0.4028(2) 0.34995(15) 0.0396(6) Uani 1 1 d . . . . .
O5 O 0.0121(3) 0.7820(2) 0.36626(15) 0.0425(6) Uani 1 1 d . . . . .
C8 C 0.3594(4) 0.6275(2) 0.29742(19) 0.0218(7) Uani 1 1 d . . . . .
H8 H 0.450351 0.662964 0.264067 0.026 Uiso 1 1 calc R . . . .
C7 C 0.4100(4) 0.5257(2) 0.35856(18) 0.0217(6) Uani 1 1 d . . . . .
C14 C 0.2807(4) 0.7109(2) 0.3654(2) 0.0238(7) Uani 1 1 d . . . . .
H14 H 0.338150 0.785258 0.369996 0.029 Uiso 1 1 calc R . . . .
C9 C 0.2285(4) 0.5934(3) 0.23180(18) 0.0243(7) Uani 1 1 d . . . . .
C11 C 0.2731(4) 0.3909(2) 0.2433(2) 0.0279(7) Uani 1 1 d . . . . .
H11 H 0.176327 0.386352 0.282567 0.033 Uiso 1 1 calc R . . . .
C6 C 0.4123(4) 0.4117(3) 0.3068(2) 0.0244(7) Uani 1 1 d . . . . .
H6 H 0.421077 0.347702 0.352456 0.029 Uiso 1 1 calc R . . . .
C12 C 0.0952(4) 0.6519(3) 0.2472(2) 0.0288(7) Uani 1 1 d . . . . .
H12 H 0.002293 0.646193 0.210801 0.035 Uiso 1 1 calc R . . . .
C5 C 0.6708(4) 0.4792(3) 0.3080(2) 0.0290(7) Uani 1 1 d . . . . .
H5 H 0.727895 0.537102 0.269711 0.035 Uiso 1 1 calc R . . . .
C10 C 0.2518(4) 0.4899(3) 0.17369(19) 0.0279(7) Uani 1 1 d . . . . .
H10A H 0.346113 0.498205 0.133935 0.034 Uiso 1 1 calc R . . . .
H10B H 0.159142 0.476422 0.133461 0.034 Uiso 1 1 calc R . . . .
C15 C 0.2800(4) 0.6448(2) 0.4579(2) 0.0278(7) Uani 1 1 d . . . . .
H15A H 0.367395 0.670505 0.498323 0.033 Uiso 1 1 calc R . . . .
H15B H 0.179438 0.656537 0.491214 0.033 Uiso 1 1 calc R . . . .
C4 C 0.5822(4) 0.5361(3) 0.3884(2) 0.0263(7) Uani 1 1 d . . . . .
H4A H 0.615838 0.616667 0.399904 0.032 Uiso 1 1 calc R . . . .
C13 C 0.1143(4) 0.7250(3) 0.3278(2) 0.0284(7) Uani 1 1 d . . . . .
C3 C 0.7606(4) 0.4084(3) 0.4494(2) 0.0349(8) Uani 1 1 d . . . . .
C2 C 0.7529(5) 0.2890(3) 0.4880(3) 0.0530(11) Uani 1 1 d . . . . .
H2A H 0.731322 0.292360 0.554891 0.079 Uiso 1 1 calc GR . . . .
H2B H 0.853644 0.250444 0.477547 0.079 Uiso 1 1 calc GR . . . .
H2C H 0.668774 0.246567 0.456839 0.079 Uiso 1 1 calc GR . . . .
C1 C 0.8923(4) 0.4806(4) 0.4887(3) 0.0533(11) Uani 1 1 d . . . . .
H1A H 0.888552 0.556950 0.460873 0.080 Uiso 1 1 calc GR . . . .
H1B H 0.993605 0.444791 0.474476 0.080 Uiso 1 1 calc GR . . . .
H1C H 0.879929 0.486900 0.556229 0.080 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
O6 C7 1.423(3) . ?
O6 C15 1.447(3) . ?
O3 C6 1.441(4) . ?
O3 C5 1.432(4) . ?
O2 C4 1.423(3) . ?
O2 C3 1.433(4) . ?
O4 C11 1.421(4) . ?
O1 C5 1.402(4) . ?
O1 C3 1.439(4) . ?
O5 C13 1.228(4) . ?
C8 C7 1.543(4) . ?
C8 C14 1.536(4) . ?
C8 C9 1.514(4) . ?
C7 C6 1.529(4) . ?
C7 C4 1.530(4) . ?
C14 C15 1.539(4) . ?
C14 C13 1.524(4) . ?
C9 C12 1.342(4) . ?
C9 C10 1.485(4) . ?
C11 C6 1.514(4) . ?
C11 C10 1.542(4) . ?
C12 C13 1.450(4) . ?
C5 C4 1.532(4) . ?
C3 C2 1.506(5) . ?
C3 C1 1.513(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
C7 O6 C15 105.4(2) . . ?
C5 O3 C6 108.7(2) . . ?
C4 O2 C3 107.5(2) . . ?
C5 O1 C3 109.9(2) . . ?
C14 C8 C7 104.5(2) . . ?
C9 C8 C7 110.9(2) . . ?
C9 C8 C14 104.2(2) . . ?
O6 C7 C8 104.0(2) . . ?
O6 C7 C6 112.1(2) . . ?
O6 C7 C4 114.9(2) . . ?
C6 C7 C8 113.6(2) . . ?
C4 C7 C8 111.4(2) . . ?
C4 C7 C6 101.2(2) . . ?
C8 C14 C15 103.5(2) . . ?
C13 C14 C8 104.3(2) . . ?
C13 C14 C15 111.0(3) . . ?
C12 C9 C8 112.5(3) . . ?
C12 C9 C10 128.4(3) . . ?
C10 C9 C8 118.0(3) . . ?
O4 C11 C6 108.8(2) . . ?
O4 C11 C10 112.4(2) . . ?
C6 C11 C10 111.3(2) . . ?
O3 C6 C7 102.2(2) . . ?
O3 C6 C11 110.6(2) . . ?
C11 C6 C7 115.1(2) . . ?
C9 C12 C13 109.8(3) . . ?
O3 C5 C4 106.6(2) . . ?
O1 C5 O3 111.3(3) . . ?
O1 C5 C4 105.5(2) . . ?
C9 C10 C11 105.3(2) . . ?
O6 C15 C14 105.5(2) . . ?
O2 C4 C7 109.6(2) . . ?
O2 C4 C5 103.5(2) . . ?
C7 C4 C5 103.0(2) . . ?
O5 C13 C14 123.7(3) . . ?
O5 C13 C12 127.0(3) . . ?
C12 C13 C14 108.9(3) . . ?
O2 C3 O1 104.9(2) . . ?
O2 C3 C2 108.2(3) . . ?
O2 C3 C1 110.5(3) . . ?
O1 C3 C2 109.2(3) . . ?
O1 C3 C1 109.2(3) . . ?
C2 C3 C1 114.4(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 4.391
_oxdiff_exptl_absorpt_empirical_full_min 0.352
####################################################################### 
# 
# 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_kpk_197_km_202_pkr_5_autored
_database_code_depnum_ccdc_archive 'CCDC 2363008'
loop_
_audit_author_name
_audit_author_address
'Darshan mhatre'
;IIT Bombay
India
;
_audit_update_record             
;
2024-06-15 deposited with the CCDC.	2025-03-31 downloaded from the CCDC.
;
_audit_creation_date             2023-09-29
_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         'C14 H16 O6'
_chemical_formula_sum            'C14 H16 O6'
_chemical_formula_weight         280.27
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNO
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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'

_cell_length_a                   7.2184(4)
_cell_length_b                   7.8161(5)
_cell_length_c                   22.5614(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1272.91(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3983
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      27.6780
_cell_measurement_theta_min      1.7800
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.045
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1627
_diffrn_reflns_av_unetI/netI     0.0830
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12304
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.987
_diffrn_reflns_theta_max         24.987
_diffrn_reflns_theta_min         1.805
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    129.99 273.99   1.00    2.00   9.41 -12.98 -31.50    --   144
  2  ω   -108.63  15.37   1.00    2.00    --  -12.98 -59.25 122.08  124
  3  ω   -108.63  15.37   1.00    2.00    --  -12.98 -59.25  20.08  124
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0617024000
_diffrn_orient_matrix_UB_12      0.0504344000
_diffrn_orient_matrix_UB_13      -0.0171400000
_diffrn_orient_matrix_UB_21      -0.0512159000
_diffrn_orient_matrix_UB_22      0.0744089000
_diffrn_orient_matrix_UB_23      0.0073916000
_diffrn_orient_matrix_UB_31      0.0567641000
_diffrn_orient_matrix_UB_32      0.0123930000
_diffrn_orient_matrix_UB_33      0.0253073000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.689
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1910
_reflns_number_total             2252
_reflns_odcompleteness_completeness 88.23
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.69
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 
;
 Flack x determined using 630 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -2.8(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2252
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0591
_refine_ls_restrained_S_all      1.049
_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)+(0.0974P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1682
_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 O(H) groups
2.a Ternary CH refined with riding coordinates:
 C009(H009), C00C(H00C), C00D(H00D), C00F(H00F), C00G(H00G), C00I(H00I)
2.b Secondary CH2 refined with riding coordinates:
 C00E(H00A,H00B)
2.c Aromatic/amide H refined with riding coordinates:
 C008(H008)
2.d Idealised Me refined as rotating group:
 C00J(H00E,H00H,H00J), C00K(H00K,H00L,H00M)
2.e Idealised tetrahedral OH refined as rotating group:
 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 0.7799(4) 0.2648(4) 0.61362(13) 0.0299(7) Uani 1 1 d . . . . .
O002 O 0.7258(4) 0.3531(4) 0.72952(13) 0.0330(8) Uani 1 1 d . . . . .
O003 O 0.5963(4) -0.0068(4) 0.47607(14) 0.0361(8) Uani 1 1 d . . . . .
O004 O 0.6661(5) 0.6537(4) 0.49212(15) 0.0415(8) Uani 1 1 d . . . . .
H004 H 0.646611 0.759552 0.490372 0.062 Uiso 1 1 calc GR . . . .
O005 O 0.7277(4) 0.6431(4) 0.73727(17) 0.0458(9) Uani 1 1 d . . . . .
O006 O 0.6120(6) 0.6821(4) 0.64104(16) 0.0519(10) Uani 1 1 d . . . . .
C007 C 0.5571(5) 0.1214(5) 0.5049(2) 0.0290(9) Uani 1 1 d . . . . .
C008 C 0.5550(5) 0.2963(5) 0.48274(19) 0.0308(10) Uani 1 1 d . . . . .
H008 H 0.577594 0.330027 0.442940 0.037 Uiso 1 1 calc R . . . .
C009 C 0.5874(6) 0.4117(6) 0.68981(19) 0.0317(10) Uani 1 1 d . . . . .
H009 H 0.464010 0.361527 0.700076 0.038 Uiso 1 1 calc R . . . .
C00A C 0.5159(5) 0.4014(5) 0.52772(19) 0.0291(9) Uani 1 1 d . . . . .
C00B C 0.6322(5) 0.3832(5) 0.62398(19) 0.0281(9) Uani 1 1 d . . . . .
C00C C 0.4739(5) 0.3116(5) 0.58513(19) 0.0286(9) Uani 1 1 d . . . . .
H00C H 0.346541 0.332477 0.601001 0.034 Uiso 1 1 calc R . . . .
C00D C 0.5849(6) 0.6065(6) 0.6970(2) 0.0351(11) Uani 1 1 d . . . . .
H00D H 0.463247 0.643832 0.713855 0.042 Uiso 1 1 calc R . . . .
C00E C 0.6974(6) 0.0970(6) 0.6086(2) 0.0330(10) Uani 1 1 d . . . . .
H00A H 0.667962 0.050269 0.648300 0.040 Uiso 1 1 calc R . . . .
H00B H 0.782402 0.017170 0.588142 0.040 Uiso 1 1 calc R . . . .
C00F C 0.5184(6) 0.1236(5) 0.57203(19) 0.0298(10) Uani 1 1 d . . . . .
H00F H 0.416344 0.044100 0.583866 0.036 Uiso 1 1 calc R . . . .
C00G C 0.6760(6) 0.5616(5) 0.59801(19) 0.0304(10) Uani 1 1 d . . . . .
H00G H 0.811987 0.575079 0.590863 0.036 Uiso 1 1 calc R . . . .
C00H C 0.8387(6) 0.4946(6) 0.7475(2) 0.0353(10) Uani 1 1 d . . . . .
C00I C 0.5652(6) 0.5834(6) 0.5396(2) 0.0328(10) Uani 1 1 d . . . . .
H00I H 0.450553 0.652102 0.546906 0.039 Uiso 1 1 calc R . . . .
C00J C 1.0162(6) 0.5011(7) 0.7114(2) 0.0433(12) Uani 1 1 d . . . . .
H00E H 1.086791 0.395469 0.717565 0.065 Uiso 1 1 calc GR . . . .
H00H H 1.090729 0.599356 0.723939 0.065 Uiso 1 1 calc GR . . . .
H00J H 0.985498 0.512535 0.669229 0.065 Uiso 1 1 calc GR . . . .
C00K C 0.8759(7) 0.4811(7) 0.8131(2) 0.0487(13) Uani 1 1 d . . . . .
H00K H 0.758650 0.464848 0.834300 0.073 Uiso 1 1 calc GR . . . .
H00L H 0.935713 0.586255 0.827011 0.073 Uiso 1 1 calc GR . . . .
H00M H 0.957543 0.383309 0.820733 0.073 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00B 1.431(5) . ?
O001 C00E 1.445(5) . ?
O002 C009 1.418(5) . ?
O002 C00H 1.432(5) . ?
O003 C007 1.228(5) . ?
O004 C00I 1.407(5) . ?
O005 C00D 1.403(5) . ?
O005 C00H 1.430(5) . ?
O006 C00D 1.408(6) . ?
O006 C00G 1.429(5) . ?
C007 C008 1.456(6) . ?
C007 C00F 1.540(6) . ?
C008 C00A 1.336(6) . ?
C009 C00B 1.536(6) . ?
C009 C00D 1.532(7) . ?
C00A C00C 1.504(6) . ?
C00A C00I 1.491(6) . ?
C00B C00C 1.545(6) . ?
C00B C00G 1.545(6) . ?
C00C C00F 1.533(6) . ?
C00E C00F 1.547(6) . ?
C00G C00I 1.552(6) . ?
C00H C00J 1.520(6) . ?
C00H C00K 1.508(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
C00B O001 C00E 107.0(3) . . ?
C009 O002 C00H 109.3(3) . . ?
C00D O005 C00H 110.6(3) . . ?
C00D O006 C00G 112.2(3) . . ?
O003 C007 C008 125.9(4) . . ?
O003 C007 C00F 124.9(4) . . ?
C008 C007 C00F 109.0(4) . . ?
C00A C008 C007 108.6(4) . . ?
O002 C009 C00B 114.6(3) . . ?
O002 C009 C00D 105.2(4) . . ?
C00D C009 C00B 104.4(4) . . ?
C008 C00A C00C 114.2(4) . . ?
C008 C00A C00I 132.3(4) . . ?
C00I C00A C00C 109.8(4) . . ?
O001 C00B C009 114.1(3) . . ?
O001 C00B C00C 103.0(3) . . ?
O001 C00B C00G 111.6(3) . . ?
C009 C00B C00C 116.4(3) . . ?
C009 C00B C00G 106.2(3) . . ?
C00C C00B C00G 105.3(3) . . ?
C00A C00C C00B 99.8(3) . . ?
C00A C00C C00F 103.8(4) . . ?
C00F C00C C00B 107.6(3) . . ?
O005 C00D O006 113.1(4) . . ?
O005 C00D C009 105.2(4) . . ?
O006 C00D C009 108.7(4) . . ?
O001 C00E C00F 105.3(3) . . ?
C007 C00F C00E 111.8(3) . . ?
C00C C00F C007 103.8(3) . . ?
C00C C00F C00E 101.6(3) . . ?
O006 C00G C00B 105.7(3) . . ?
O006 C00G C00I 109.7(3) . . ?
C00B C00G C00I 108.4(3) . . ?
O002 C00H C00J 110.7(4) . . ?
O002 C00H C00K 109.0(4) . . ?
O005 C00H O002 105.2(3) . . ?
O005 C00H C00J 111.0(4) . . ?
O005 C00H C00K 108.4(4) . . ?
C00K C00H C00J 112.3(4) . . ?
O004 C00I C00A 111.1(4) . . ?
O004 C00I C00G 115.0(3) . . ?
C00A C00I C00G 99.8(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 1.420
_oxdiff_exptl_absorpt_empirical_full_min 0.582
####################################################################### 
# 
# 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_kpk_210_km_119_autored
_database_code_depnum_ccdc_archive 'CCDC 2363006'
loop_
_audit_author_name
_audit_author_address
'Darshan mhatre'
;IIT Bombay
India
;
_audit_update_record             
;
2024-06-15 deposited with the CCDC.	2025-03-31 downloaded from the CCDC.
;
_audit_creation_date             2024-01-29
_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         'C20 H26 O7'
_chemical_formula_sum            'C20 H26 O7'
_chemical_formula_weight         378.41
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   22.6546(7)
_cell_length_b                   14.3623(4)
_cell_length_c                   5.62300(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1829.57(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2575
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      21.0280
_cell_measurement_theta_min      1.8330
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.04480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.086
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1109
_diffrn_reflns_av_unetI/netI     0.0757
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            18559
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.290
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -127.56  18.44   1.00    2.00    --  -22.85 -59.25  20.08  146
  2  ω   -127.56  18.44   1.00    2.00    --  -22.85 -59.25  71.08  146
  3  ω   -127.56  18.44   1.00    2.00    --  -22.85 -59.25 122.08  146
  4  φ   -106.56  45.44   1.00    2.00  68.00 -22.85  31.50    --   152
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0297148000
_diffrn_orient_matrix_UB_12      -0.0051091000
_diffrn_orient_matrix_UB_13      0.0374465000
_diffrn_orient_matrix_UB_21      0.0034146000
_diffrn_orient_matrix_UB_22      0.0490638000
_diffrn_orient_matrix_UB_23      0.0000323000
_diffrn_orient_matrix_UB_31      -0.0092711000
_diffrn_orient_matrix_UB_32      0.0015329000
_diffrn_orient_matrix_UB_33      0.1205250000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.703
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2435
_reflns_number_total             3228
_reflns_odcompleteness_completeness 93.01
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     32.50
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 
;
 Flack x determined using 763 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.2(10)
_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     247
_refine_ls_number_reflns         3228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0588
_refine_ls_restrained_S_all      1.025
_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)+(0.0795P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1565
_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:
 C1(H1), C2(H2), C4(H4), C6(H6), C7(H7), C9(H9), C11(H11), C12(H12), C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B), C14(H14A,H14B)
2.c X=CH2 refined with riding coordinates:
 C19(H19A,H19B)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C)
;
_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 -0.87157(15) -0.4641(3) -0.4758(6) 0.0434(10) Uani 1 1 d . . . . .
O2 O -0.85001(15) -0.3602(2) -0.7709(5) 0.0361(8) Uani 1 1 d . . . . .
O3 O -0.76957(14) -0.4847(2) -0.5140(6) 0.0408(9) Uani 1 1 d . . . . .
O4 O -0.73937(14) -0.2841(2) -0.8657(5) 0.0318(8) Uani 1 1 d . . . . .
O5 O -0.60896(15) -0.2577(2) -0.8333(5) 0.0369(9) Uani 1 1 d . . . . .
O6 O -0.66657(15) -0.5591(2) -0.7517(6) 0.0400(9) Uani 1 1 d . . . . .
O7 O -0.58149(17) -0.5251(3) -0.9387(7) 0.0480(10) Uani 1 1 d . . . . .
C1 C -0.8124(2) -0.3380(3) -0.5734(8) 0.0320(11) Uani 1 1 d . . . . .
H1 H -0.824876 -0.281140 -0.483815 0.038 Uiso 1 1 calc R . . . .
C2 C -0.8157(2) -0.4262(4) -0.4297(9) 0.0372(12) Uani 1 1 d . . . . .
H2 H -0.810737 -0.412838 -0.256274 0.045 Uiso 1 1 calc R . . . .
C3 C -0.8939(2) -0.4242(4) -0.6917(9) 0.0388(12) Uani 1 1 d . . . . .
C4 C -0.7373(2) -0.4383(3) -0.6992(8) 0.0294(11) Uani 1 1 d . . . . .
H4 H -0.753183 -0.456444 -0.858595 0.035 Uiso 1 1 calc R . . . .
C5 C -0.7482(2) -0.3358(3) -0.6536(8) 0.0288(11) Uani 1 1 d . . . . .
C6 C -0.7092(2) -0.2900(3) -0.4563(8) 0.0304(11) Uani 1 1 d . . . . .
H6 H -0.734825 -0.273306 -0.317855 0.037 Uiso 1 1 calc R . . . .
C7 C -0.6539(2) -0.3434(3) -0.3640(8) 0.0306(11) Uani 1 1 d . . . . .
H7 H -0.657027 -0.342868 -0.186614 0.037 Uiso 1 1 calc R . . . .
C8 C -0.6498(2) -0.4460(3) -0.4352(8) 0.0336(12) Uani 1 1 d . . . . .
H8A H -0.608090 -0.466377 -0.426683 0.040 Uiso 1 1 calc R . . . .
H8B H -0.672810 -0.484082 -0.321425 0.040 Uiso 1 1 calc R . . . .
C9 C -0.6728(2) -0.4619(3) -0.6823(9) 0.0336(12) Uani 1 1 d . . . . .
H9 H -0.650202 -0.422057 -0.796158 0.040 Uiso 1 1 calc R . . . .
C10 C -0.7240(2) -0.1908(3) -0.8021(9) 0.0399(13) Uani 1 1 d . . . . .
H10A H -0.759928 -0.153261 -0.772070 0.048 Uiso 1 1 calc R . . . .
H10B H -0.700963 -0.160808 -0.930630 0.048 Uiso 1 1 calc R . . . .
C11 C -0.6869(2) -0.1993(3) -0.5755(9) 0.0336(12) Uani 1 1 d . . . . .
H11 H -0.694475 -0.144912 -0.468843 0.040 Uiso 1 1 calc R . . . .
C12 C -0.6214(2) -0.2119(3) -0.6113(8) 0.0332(11) Uani 1 1 d . . . . .
H12 H -0.600056 -0.151147 -0.599147 0.040 Uiso 1 1 calc R . . . .
C13 C -0.5997(2) -0.2806(3) -0.4258(8) 0.0325(12) Uani 1 1 d . . . . .
H13 H -0.586132 -0.246515 -0.280676 0.039 Uiso 1 1 calc R . . . .
C14 C -0.5523(2) -0.2999(4) -0.8065(9) 0.0407(13) Uani 1 1 d . . . . .
H14A H -0.520631 -0.255577 -0.849925 0.049 Uiso 1 1 calc R . . . .
H14B H -0.548901 -0.355742 -0.909026 0.049 Uiso 1 1 calc R . . . .
C15 C -0.5478(2) -0.3266(4) -0.5467(9) 0.0355(12) Uani 1 1 d . . . . .
C16 C -0.9505(2) -0.3740(4) -0.6343(12) 0.0506(15) Uani 1 1 d . . . . .
H16A H -0.967934 -0.349700 -0.781202 0.076 Uiso 1 1 calc GR . . . .
H16B H -0.942160 -0.322281 -0.525640 0.076 Uiso 1 1 calc GR . . . .
H16C H -0.978125 -0.417305 -0.558724 0.076 Uiso 1 1 calc GR . . . .
C17 C -0.9007(3) -0.4989(4) -0.8777(11) 0.0559(16) Uani 1 1 d . . . . .
H17A H -0.913318 -0.470636 -1.027966 0.084 Uiso 1 1 calc GR . . . .
H17B H -0.930420 -0.544061 -0.825284 0.084 Uiso 1 1 calc GR . . . .
H17C H -0.862841 -0.530575 -0.900671 0.084 Uiso 1 1 calc GR . . . .
C18 C -0.6185(2) -0.5807(4) -0.8859(9) 0.0350(12) Uani 1 1 d . . . . .
C19 C -0.5059(2) -0.3783(4) -0.4527(10) 0.0438(14) Uani 1 1 d . . . . .
H19A H -0.506022 -0.390822 -0.286830 0.053 Uiso 1 1 calc R . . . .
H19B H -0.475625 -0.403099 -0.550743 0.053 Uiso 1 1 calc R . . . .
C20 C -0.6176(3) -0.6812(4) -0.9474(11) 0.0531(16) Uani 1 1 d . . . . .
H20A H -0.596934 -0.689974 -1.098917 0.080 Uiso 1 1 calc GR . . . .
H20B H -0.658164 -0.704174 -0.961701 0.080 Uiso 1 1 calc GR . . . .
H20C H -0.597053 -0.715913 -0.822132 0.080 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 1.402(6) . ?
O1 C3 1.436(6) . ?
O2 C1 1.436(5) . ?
O2 C3 1.426(6) . ?
O3 C2 1.422(6) . ?
O3 C4 1.436(5) . ?
O4 C5 1.419(5) . ?
O4 C10 1.431(6) . ?
O5 C12 1.440(6) . ?
O5 C14 1.428(6) . ?
O6 C9 1.456(5) . ?
O6 C18 1.361(6) . ?
O7 C18 1.195(6) . ?
C1 C2 1.505(7) . ?
C1 C5 1.522(7) . ?
C3 C16 1.504(7) . ?
C3 C17 1.506(8) . ?
C4 C5 1.514(7) . ?
C4 C9 1.504(6) . ?
C5 C6 1.564(6) . ?
C6 C7 1.558(6) . ?
C6 C11 1.548(6) . ?
C7 C8 1.530(7) . ?
C7 C13 1.564(6) . ?
C8 C9 1.502(7) . ?
C10 C11 1.532(7) . ?
C11 C12 1.508(7) . ?
C12 C13 1.518(7) . ?
C13 C15 1.510(7) . ?
C14 C15 1.514(7) . ?
C15 C19 1.316(7) . ?
C18 C20 1.485(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 C3 108.7(4) . . ?
C3 O2 C1 108.4(3) . . ?
C2 O3 C4 110.0(4) . . ?
C5 O4 C10 108.3(3) . . ?
C14 O5 C12 106.2(3) . . ?
C18 O6 C9 116.4(4) . . ?
O2 C1 C2 101.5(4) . . ?
O2 C1 C5 110.0(4) . . ?
C2 C1 C5 102.9(4) . . ?
O1 C2 O3 111.9(4) . . ?
O1 C2 C1 105.8(4) . . ?
O3 C2 C1 106.4(4) . . ?
O1 C3 C16 108.1(4) . . ?
O1 C3 C17 109.8(4) . . ?
O2 C3 O1 106.0(4) . . ?
O2 C3 C16 110.6(4) . . ?
O2 C3 C17 108.3(4) . . ?
C16 C3 C17 113.8(5) . . ?
O3 C4 C5 104.2(4) . . ?
O3 C4 C9 110.1(4) . . ?
C9 C4 C5 111.5(4) . . ?
O4 C5 C1 113.2(4) . . ?
O4 C5 C4 110.1(4) . . ?
O4 C5 C6 107.2(4) . . ?
C1 C5 C6 109.7(4) . . ?
C4 C5 C1 100.7(4) . . ?
C4 C5 C6 115.9(4) . . ?
C7 C6 C5 118.9(4) . . ?
C11 C6 C5 103.4(4) . . ?
C11 C6 C7 107.2(4) . . ?
C6 C7 C13 105.9(4) . . ?
C8 C7 C6 115.9(4) . . ?
C8 C7 C13 116.7(4) . . ?
C9 C8 C7 111.5(4) . . ?
O6 C9 C4 107.1(4) . . ?
O6 C9 C8 111.1(4) . . ?
C8 C9 C4 111.2(4) . . ?
O4 C10 C11 105.4(4) . . ?
C10 C11 C6 104.4(4) . . ?
C12 C11 C6 106.2(4) . . ?
C12 C11 C10 116.0(4) . . ?
O5 C12 C11 111.3(4) . . ?
O5 C12 C13 103.6(4) . . ?
C11 C12 C13 107.8(4) . . ?
C12 C13 C7 105.8(4) . . ?
C15 C13 C7 117.3(4) . . ?
C15 C13 C12 103.2(4) . . ?
O5 C14 C15 105.6(4) . . ?
C13 C15 C14 105.8(4) . . ?
C19 C15 C13 128.9(5) . . ?
C19 C15 C14 125.4(5) . . ?
O6 C18 C20 111.2(5) . . ?
O7 C18 O6 123.2(4) . . ?
O7 C18 C20 125.6(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 12.340
_oxdiff_exptl_absorpt_empirical_full_min 0.547
