# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_gm57
_database_code_depnum_ccdc_archive 'CCDC 2255197'
loop_
_audit_author_name
_audit_author_address
'Anilkumar Gunnam'
;University of Hyderabad
India
;
_audit_update_record             
;
2023-04-10 deposited with the CCDC.	2023-07-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_gm57                
;
PROBLEM: Hirshfeld Test Diff for    O4       --C13      .        9.0 s.u.  
RESPONSE: Due to thermal disorder because of room temperature data
;
# end Validation Reply Form
_audit_creation_date             2023-04-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H18 O4'
_chemical_formula_sum            'C16 H18 O4'
_chemical_formula_weight         274.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   5.8721(2)
_cell_length_b                   21.5158(7)
_cell_length_c                   12.7252(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.689(3)
_cell_angle_gamma                90
_cell_volume                     1589.29(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5456
_cell_measurement_temperature    293(10)
_cell_measurement_theta_max      21.8440
_cell_measurement_theta_min      2.4850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             584
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16638
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.957
_diffrn_reflns_theta_min         1.875
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  39.00   0.50    2.20    --   16.22  30.00  30.00   96
  2  ω     55.00  86.00   0.50    2.20    --   16.22  30.00  30.00   62
  3  ω     -2.00  85.00   0.50    2.20    --   16.22  30.00 -60.00  174
  4  ω      4.00  65.00   0.50    2.20    --   16.22-116.00 -33.00  122
  5  ω    -35.00  22.00   0.50    2.20    --  -14.97 -94.00 -30.00  114
  6  ω     -4.00  41.00   0.50    2.20    --   16.22 -45.00  90.00   90
  7  ω    -32.00  19.00   0.50    2.20    --  -14.97 -94.00 150.00  102
  8  ω     32.00  94.00   0.50    2.20    --   16.22-166.00 179.00  124
  9  ω    -30.00  12.00   0.50    2.20    --  -14.97 -61.00 150.00   84
 10  ω    -53.00  -7.00   0.50    2.20    --   16.22 -45.00  90.00   92
 11  ω    -67.00 -35.00   0.50    2.20    --  -14.97 -61.00 150.00   64
 12  ω    -91.00 -45.00   0.50    2.20    --  -14.97-166.00 179.00   92
 13  ω    -64.00  -3.00   0.50    2.20    --  -14.97 116.00  54.00  122
 14  ω    -61.00 -15.00   0.50    2.20    --  -14.97 125.00  60.00   92
 15  ω    -93.00 -31.00   0.50    2.20    --  -14.97 166.00-158.00  124
 16  ω     45.00  92.00   0.50    2.20    --   16.22 166.00-158.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0166216000
_diffrn_orient_matrix_UB_12      0.0320130000
_diffrn_orient_matrix_UB_13      0.0097939000
_diffrn_orient_matrix_UB_21      -0.0157217000
_diffrn_orient_matrix_UB_22      0.0059061000
_diffrn_orient_matrix_UB_23      -0.0554709000
_diffrn_orient_matrix_UB_31      -0.1200013000
_diffrn_orient_matrix_UB_32      -0.0052184000
_diffrn_orient_matrix_UB_33      -0.0027583000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1766
_reflns_number_total             3323
_reflns_odcompleteness_completeness 99.29
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3323
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0607
_refine_ls_restrained_S_all      1.078
_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)+(0.0989P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1760
_refine_ls_wR_factor_ref         0.1994
_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 O(H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C10(H10A,H10B), C6(H6A,H6B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,
 H4B)
2.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C16(H16), C15(H15)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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
O2 O 0.4618(3) 0.70851(7) 0.46016(13) 0.0615(5) Uani 1 1 d . . . . .
O1 O 0.2877(3) 0.76411(10) 0.31845(13) 0.0767(5) Uani 1 1 d . . . . .
H1 H 0.397070 0.783680 0.302190 0.115 Uiso 1 1 calc R U . . .
O3 O 0.1284(3) 0.65976(8) 0.76388(14) 0.0821(6) Uani 1 1 d . . . . .
O4 O 0.5759(3) 0.46210(9) 0.67479(15) 0.0836(6) Uani 1 1 d . . . . .
C7 C 0.4292(4) 0.67374(11) 0.54466(18) 0.0548(6) Uani 1 1 d . . . . .
C8 C 0.2657(4) 0.68571(11) 0.60630(18) 0.0557(6) Uani 1 1 d . . . . .
C13 C 0.6634(4) 0.51564(12) 0.6406(2) 0.0645(7) Uani 1 1 d . . . . .
C1 C 0.3052(4) 0.76150(12) 0.42815(18) 0.0593(7) Uani 1 1 d . . . . .
C12 C 0.5945(4) 0.62037(11) 0.56130(19) 0.0612(7) Uani 1 1 d . . . . .
H12A H 0.625441 0.605394 0.492950 0.073 Uiso 1 1 calc R U . . .
H12B H 0.738954 0.634367 0.601557 0.073 Uiso 1 1 calc R U . . .
C9 C 0.2599(4) 0.64840(12) 0.70056(19) 0.0610(7) Uani 1 1 d . . . . .
C10 C 0.4235(4) 0.59427(12) 0.72062(19) 0.0660(7) Uani 1 1 d . . . . .
H10A H 0.349510 0.561282 0.754972 0.079 Uiso 1 1 calc R U . . .
H10B H 0.558759 0.607291 0.769024 0.079 Uiso 1 1 calc R U . . .
C11 C 0.4993(4) 0.56875(12) 0.61947(19) 0.0644(7) Uani 1 1 d . . . . .
H11 H 0.361284 0.553258 0.574033 0.077 Uiso 1 1 calc R U . . .
C6 C 0.0727(4) 0.74839(12) 0.45961(19) 0.0629(7) Uani 1 1 d . . . . .
H6A H 0.006826 0.711336 0.423693 0.075 Uiso 1 1 calc R U . . .
H6B H -0.030705 0.782939 0.439267 0.075 Uiso 1 1 calc R U . . .
C5 C 0.1029(4) 0.73908(11) 0.5795(2) 0.0629(7) Uani 1 1 d . . . . .
H5 H -0.046351 0.728764 0.600578 0.075 Uiso 1 1 calc R U . . .
C2 C 0.4151(4) 0.81858(12) 0.4825(2) 0.0675(7) Uani 1 1 d . . . . .
H2A H 0.329322 0.854958 0.454229 0.081 Uiso 1 1 calc R U . . .
H2B H 0.570774 0.822465 0.466359 0.081 Uiso 1 1 calc R U . . .
C3 C 0.4235(5) 0.81701(12) 0.6032(2) 0.0706(7) Uani 1 1 d . . . . .
H3A H 0.541501 0.787934 0.633733 0.085 Uiso 1 1 calc R U . . .
H3B H 0.465508 0.857848 0.632143 0.085 Uiso 1 1 calc R U . . .
C4 C 0.1939(5) 0.79796(13) 0.6350(2) 0.0799(8) Uani 1 1 d . . . . .
H4A H 0.212972 0.791670 0.711328 0.096 Uiso 1 1 calc R U . . .
H4B H 0.082921 0.831132 0.617210 0.096 Uiso 1 1 calc R U . . .
C14 C 0.8820(5) 0.50717(15) 0.6300(3) 0.0884(9) Uani 1 1 d . . . . .
H14 H 0.980608 0.536649 0.607981 0.106 Uiso 1 1 calc R U . . .
C16 C 0.7524(6) 0.41934(15) 0.6846(2) 0.0871(9) Uani 1 1 d . . . . .
H16 H 0.740170 0.378445 0.706727 0.104 Uiso 1 1 calc R U . . .
C15 C 0.9380(6) 0.44389(17) 0.6587(3) 0.0935(10) Uani 1 1 d . . . . .
H15 H 1.079279 0.424352 0.658771 0.112 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
O2 C7 1.347(3) . ?
O2 C1 1.482(3) . ?
O1 H1 0.8200 . ?
O1 C1 1.385(3) . ?
O3 C9 1.222(3) . ?
O4 C13 1.359(3) . ?
O4 C16 1.377(3) . ?
C7 C8 1.353(3) . ?
C7 C12 1.498(3) . ?
C8 C9 1.448(3) . ?
C8 C5 1.500(3) . ?
C13 C11 1.493(3) . ?
C13 C14 1.324(3) . ?
C1 C6 1.506(3) . ?
C1 C2 1.506(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.490(3) . ?
C9 C10 1.507(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.526(3) . ?
C11 H11 0.9800 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.523(3) . ?
C5 H5 0.9800 . ?
C5 C4 1.508(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.531(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.521(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C14 H14 0.9300 . ?
C14 C15 1.435(4) . ?
C16 H16 0.9300 . ?
C16 C15 1.298(4) . ?
C15 H15 0.9300 . ?

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 O2 C1 119.30(16) . . ?
C1 O1 H1 109.5 . . ?
C13 O4 C16 106.2(2) . . ?
O2 C7 C8 123.8(2) . . ?
O2 C7 C12 111.78(17) . . ?
C8 C7 C12 124.4(2) . . ?
C7 C8 C9 118.8(2) . . ?
C7 C8 C5 119.8(2) . . ?
C9 C8 C5 121.2(2) . . ?
O4 C13 C11 116.2(2) . . ?
C14 C13 O4 109.6(2) . . ?
C14 C13 C11 134.1(3) . . ?
O2 C1 C6 109.41(19) . . ?
O2 C1 C2 107.22(19) . . ?
O1 C1 O2 104.87(19) . . ?
O1 C1 C6 110.07(19) . . ?
O1 C1 C2 113.0(2) . . ?
C2 C1 C6 111.9(2) . . ?
C7 C12 H12A 109.4 . . ?
C7 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C11 C12 C7 110.95(19) . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
O3 C9 C8 122.1(2) . . ?
O3 C9 C10 119.5(2) . . ?
C8 C9 C10 118.3(2) . . ?
C9 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
C9 C10 C11 113.3(2) . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C13 C11 C10 112.7(2) . . ?
C13 C11 H11 107.4 . . ?
C12 C11 C13 112.3(2) . . ?
C12 C11 C10 109.3(2) . . ?
C12 C11 H11 107.4 . . ?
C10 C11 H11 107.4 . . ?
C1 C6 H6A 110.0 . . ?
C1 C6 H6B 110.0 . . ?
C1 C6 C5 108.54(19) . . ?
H6A C6 H6B 108.4 . . ?
C5 C6 H6A 110.0 . . ?
C5 C6 H6B 110.0 . . ?
C8 C5 C6 107.59(19) . . ?
C8 C5 H5 109.3 . . ?
C8 C5 C4 111.6(2) . . ?
C6 C5 H5 109.3 . . ?
C4 C5 C6 109.8(2) . . ?
C4 C5 H5 109.3 . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
C1 C2 C3 112.9(2) . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
C2 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 C2 112.2(2) . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C5 C4 C3 111.5(2) . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C3 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C13 C14 H14 126.5 . . ?
C13 C14 C15 107.0(3) . . ?
C15 C14 H14 126.5 . . ?
O4 C16 H16 124.6 . . ?
C15 C16 O4 110.8(3) . . ?
C15 C16 H16 124.6 . . ?
C14 C15 H15 126.8 . . ?
C16 C15 C14 106.4(3) . . ?
C16 C15 H15 126.8 . . ?

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
O2 C7 C8 C9 -174.6(2) . . . . ?
O2 C7 C8 C5 2.1(4) . . . . ?
O2 C7 C12 C11 -155.2(2) . . . . ?
O2 C1 C6 C5 59.3(2) . . . . ?
O2 C1 C2 C3 -67.8(2) . . . . ?
O1 C1 C6 C5 174.1(2) . . . . ?
O1 C1 C2 C3 177.2(2) . . . . ?
O3 C9 C10 C11 155.5(2) . . . . ?
O4 C13 C11 C12 -167.9(2) . . . . ?
O4 C13 C11 C10 68.2(3) . . . . ?
O4 C13 C14 C15 0.3(3) . . . . ?
O4 C16 C15 C14 0.1(3) . . . . ?
C7 O2 C1 O1 -146.56(18) . . . . ?
C7 O2 C1 C6 -28.5(3) . . . . ?
C7 O2 C1 C2 93.1(2) . . . . ?
C7 C8 C9 O3 174.3(2) . . . . ?
C7 C8 C9 C10 -5.2(3) . . . . ?
C7 C8 C5 C6 29.3(3) . . . . ?
C7 C8 C5 C4 -91.1(3) . . . . ?
C7 C12 C11 C13 -178.1(2) . . . . ?
C7 C12 C11 C10 -52.2(3) . . . . ?
C8 C7 C12 C11 24.5(3) . . . . ?
C8 C9 C10 C11 -25.0(3) . . . . ?
C8 C5 C4 C3 60.3(3) . . . . ?
C13 O4 C16 C15 0.1(3) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C1 O2 C7 C8 -2.9(3) . . . . ?
C1 O2 C7 C12 176.76(18) . . . . ?
C1 C6 C5 C8 -59.1(3) . . . . ?
C1 C6 C5 C4 62.5(3) . . . . ?
C1 C2 C3 C4 -47.1(3) . . . . ?
C12 C7 C8 C9 5.7(4) . . . . ?
C12 C7 C8 C5 -177.5(2) . . . . ?
C9 C8 C5 C6 -154.0(2) . . . . ?
C9 C8 C5 C4 85.5(3) . . . . ?
C9 C10 C11 C13 179.3(2) . . . . ?
C9 C10 C11 C12 53.7(3) . . . . ?
C11 C13 C14 C15 -176.8(3) . . . . ?
C6 C1 C2 C3 52.2(3) . . . . ?
C6 C5 C4 C3 -58.9(3) . . . . ?
C5 C8 C9 O3 -2.4(4) . . . . ?
C5 C8 C9 C10 178.1(2) . . . . ?
C2 C1 C6 C5 -59.4(3) . . . . ?
C2 C3 C4 C5 50.7(3) . . . . ?
C14 C13 C11 C12 9.1(4) . . . . ?
C14 C13 C11 C10 -114.8(3) . . . . ?
C16 O4 C13 C11 177.5(2) . . . . ?
C16 O4 C13 C14 -0.2(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.705 0.000 0.500 155.8 44.4 ?
2 -0.253 0.500 0.000 155.8 44.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.291
_oxdiff_exptl_absorpt_empirical_full_min 0.622
