data_zyfx1_a_pl
_audit_creation_date               2023-11-15
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C22 H17 N O2, 0.083[CH3COOCH2CH3]'
_chemical_formula_sum              'C22 H17 N O2'
_chemical_formula_weight           327.36
_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' 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0389 0.0241 '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        'tetragonal'
_space_group_IT_number             114
_space_group_name_H-M_alt          'P -4 21 c'
_space_group_name_Hall             'P -4 2n'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 'y, -x, -z'
 '-x, -y, z'
 '-y, x, -z'
 'x+1/2, -y+1/2, -z+1/2'
 '-y+1/2, -x+1/2, z+1/2'
 '-x+1/2, y+1/2, -z+1/2'
 'y+1/2, x+1/2, z+1/2'

_cell_length_a                     20.3486(7)
_cell_length_b                     20.3486(7)
_cell_length_c                     7.9296(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       3283.4(2)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      9183
_cell_measurement_temperature      150.15
_cell_measurement_theta_max        57.00
_cell_measurement_theta_min        3.78
_shelx_estimated_absorpt_T_max     0.950
_shelx_estimated_absorpt_T_min     0.804
_exptl_absorpt_coefficient_mu      0.430
_exptl_absorpt_correction_T_max    1
_exptl_absorpt_correction_T_min    0.7469
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     ?
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.324
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1376
_exptl_crystal_size_max            0.53
_exptl_crystal_size_mid            0.42
_exptl_crystal_size_min            0.12
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1112
_diffrn_reflns_av_unetI/netI       0.1099
_diffrn_reflns_Laue_measured_fraction_full  0.997
_diffrn_reflns_Laue_measured_fraction_max  0.997
_diffrn_reflns_limit_h_max         24
_diffrn_reflns_limit_h_min         -25
_diffrn_reflns_limit_k_max         24
_diffrn_reflns_limit_k_min         -25
_diffrn_reflns_limit_l_max         9
_diffrn_reflns_limit_l_min         -9
_diffrn_reflns_number              28871
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_point_group_measured_fraction_max  0.997
_diffrn_reflns_theta_full          53.594
_diffrn_reflns_theta_max           57.081
_diffrn_reflns_theta_min           2.672
_diffrn_ambient_temperature        150.15
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.997
_diffrn_measured_fraction_theta_max  0.997
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             GaK\a
_diffrn_radiation_wavelength       1.34139
_diffrn_source                     ?
_diffrn_source_current             2.86
_diffrn_source_power               0.19977099999999998
_diffrn_source_voltage             69.85
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.765
_reflns_Friedel_fraction_full      1.000
_reflns_Friedel_fraction_max       0.997
_reflns_number_gt                  3163
_reflns_number_total               3356
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT V8.40B (?, 2016)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.545
_refine_diff_density_min           -0.425
_refine_diff_density_rms           0.118
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack     -0.5(5)
_refine_ls_extinction_coef         0.066(5)
_refine_ls_extinction_expression  
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_extinction_method       'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref     1.114
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       228
_refine_ls_number_reflns           3356
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0677
_refine_ls_R_factor_gt             0.0654
_refine_ls_restrained_S_all        1.114
_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)+(0.0818P)²+0.4059P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1548
_refine_ls_wR_factor_ref           0.1585
_refine_special_details
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 1.49665
 -0.49665
2.a Secondary CH2 refined with riding coordinates:
 C00R(H00A,H00C), C016(H01A,H01B)
2.b Aromatic/amide H refined with riding coordinates:
 N005(H005), C00B(H00B), C00L(H00L), C00O(H00O), C00U(H00U), C00W(H00W),
 C00Y(H00Y), C011(H011), C012(H012), C013(H013), C014(H014), C01B(H01C),
 C01D(H01D)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       ?
_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 0.08706(11) 0.16389(10) 0.8567(3) 0.0213(5) Uani 1 1 d . . . . .
 O003 O -0.05462(11) 0.09414(12) 0.7209(3) 0.0326(6) Uani 1 1 d . . . . .
 N005 N 0.07921(12) 0.15521(12) 0.5598(3) 0.0205(6) Uani 1 1 d . . . . .
 H005 H 0.087430 0.127149 0.478026 0.025 Uiso 1 1 calc R U . . .
 C007 C 0.05814(14) 0.12823(14) 0.7193(4) 0.0204(6) Uani 1 1 d . . . . .
 C009 C 0.18549(15) 0.09667(14) 0.8304(3) 0.0192(6) Uani 1 1 d . . . . .
 C00A C 0.15310(14) 0.15161(14) 0.8866(3) 0.0188(6) Uani 1 1 d . . . . .
 C00B C 0.18447(15) 0.20095(14) 0.9833(4) 0.0226(7) Uani 1 1 d . . . . .
 H00B H 0.160271 0.238058 1.021053 0.027 Uiso 1 1 calc R U . . .
 C00I C 0.25407(15) 0.08968(14) 0.8702(3) 0.0202(6) Uani 1 1 d . . . . .
 C00K C 0.08764(14) 0.22135(14) 0.5238(3) 0.0197(6) Uani 1 1 d . . . . .
 C00L C 0.06649(15) 0.33790(14) 0.5555(4) 0.0244(7) Uani 1 1 d . . . . .
 H00L H 0.043810 0.372827 0.609658 0.029 Uiso 1 1 calc R U . . .
 C00O C -0.00788(15) 0.26301(15) 0.7004(4) 0.0237(6) Uani 1 1 d . . . . .
 H00O H -0.027515 0.302522 0.739597 0.028 Uiso 1 1 calc R U . . .
 C00P C 0.05097(14) 0.27221(14) 0.6005(4) 0.0206(6) Uani 1 1 d . . . . .
 C00R C 0.07551(14) 0.05582(14) 0.7312(4) 0.0228(6) Uani 1 1 d . . . . .
 H00A H 0.055485 0.032050 0.635108 0.027 Uiso 1 1 calc R U . . .
 H00C H 0.057024 0.037428 0.836561 0.027 Uiso 1 1 calc R U . . .
 C00T C 0.28625(15) 0.13986(14) 0.9662(3) 0.0230(7) Uani 1 1 d . . . . .
 C00U C 0.24924(15) 0.19513(15) 1.0219(4) 0.0250(7) Uani 1 1 d . . . . .
 H00U H 0.270099 0.228356 1.086797 0.030 Uiso 1 1 calc R U . . .
 C00W C 0.13370(15) 0.23726(15) 0.3984(4) 0.0235(7) Uani 1 1 d . . . . .
 H00W H 0.156807 0.202991 0.342650 0.028 Uiso 1 1 calc R U . . .
 C00Y C 0.29110(16) 0.03399(15) 0.8204(4) 0.0235(7) Uani 1 1 d . . . . .
 H00Y H 0.270672 0.000615 0.755021 0.028 Uiso 1 1 calc R U . . .
 C011 C 0.35610(17) 0.02738(17) 0.8649(4) 0.0282(7) Uani 1 1 d . . . . .
 H011 H 0.379875 -0.010623 0.831478 0.034 Uiso 1 1 calc R U . . .
 C012 C 0.35360(15) 0.13176(16) 1.0089(4) 0.0277(7) Uani 1 1 d . . . . .
 H012 H 0.375372 0.164903 1.072157 0.033 Uiso 1 1 calc R U . . .
 C013 C -0.03939(15) 0.20765(15) 0.7471(4) 0.0243(6) Uani 1 1 d . . . . .
 H013 H -0.081526 0.213239 0.796655 0.029 Uiso 1 1 calc R U . . .
 C014 C 0.11299(16) 0.35262(16) 0.4368(4) 0.0275(7) Uani 1 1 d . . . . .
 H014 H 0.122749 0.397117 0.410617 0.033 Uiso 1 1 calc R U . . .
 C016 C 0.15003(14) 0.04517(14) 0.7293(4) 0.0226(6) Uani 1 1 d . . . . .
 H01A H 0.160139 0.001214 0.776102 0.027 Uiso 1 1 calc R U . . .
 H01B H 0.165960 0.046338 0.611354 0.027 Uiso 1 1 calc R U . . .
 C017 C -0.01623(14) 0.14025(15) 0.7302(4) 0.0229(6) Uani 1 1 d . . . . .
 C01B C 0.14601(16) 0.30173(17) 0.3545(4) 0.0271(7) Uani 1 1 d . . . . .
 H01C H 0.176938 0.311476 0.268268 0.032 Uiso 1 1 calc R U . . .
 C01D C 0.38760(16) 0.07674(17) 0.9600(4) 0.0308(7) Uani 1 1 d . . . . .
 H01D H 0.432504 0.071878 0.990369 0.037 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 1.436(3) . ?
 O001 C00A 1.387(4) . ?
 O003 C017 1.223(4) . ?
 N005 H005 0.8800 . ?
 N005 C007 1.444(4) . ?
 N005 C00K 1.386(4) . ?
 C007 C00R 1.518(4) . ?
 C007 C017 1.535(4) . ?
 C009 C00A 1.372(4) . ?
 C009 C00I 1.438(4) . ?
 C009 C016 1.504(4) . ?
 C00A C00B 1.415(4) . ?
 C00B H00B 0.9500 . ?
 C00B C00U 1.358(4) . ?
 C00I C00T 1.432(4) . ?
 C00I C00Y 1.417(4) . ?
 C00K C00P 1.413(4) . ?
 C00K C00W 1.405(4) . ?
 C00L H00L 0.9500 . ?
 C00L C00P 1.419(4) . ?
 C00L C014 1.368(5) . ?
 C00O H00O 0.9500 . ?
 C00O C00P 1.448(4) . ?
 C00O C013 1.348(4) . ?
 C00R H00A 0.9900 . ?
 C00R H00C 0.9900 . ?
 C00R C016 1.532(4) . ?
 C00T C00U 1.424(4) . ?
 C00T C012 1.421(4) . ?
 C00U H00U 0.9500 . ?
 C00W H00W 0.9500 . ?
 C00W C01B 1.380(5) . ?
 C00Y H00Y 0.9500 . ?
 C00Y C011 1.376(5) . ?
 C011 H011 0.9500 . ?
 C011 C01D 1.410(5) . ?
 C012 H012 0.9500 . ?
 C012 C01D 1.372(5) . ?
 C013 H013 0.9500 . ?
 C013 C017 1.456(4) . ?
 C014 H014 0.9500 . ?
 C014 C01B 1.397(5) . ?
 C016 H01A 0.9900 . ?
 C016 H01B 0.9900 . ?
 C01B H01C 0.9500 . ?
 C01D H01D 0.9500 . ?

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
 C00A O001 C007 115.8(2) . . ?
 C007 N005 H005 117.1 . . ?
 C00K N005 H005 117.1 . . ?
 C00K N005 C007 125.9(2) . . ?
 O001 C007 N005 110.6(2) . . ?
 O001 C007 C00R 110.4(2) . . ?
 O001 C007 C017 106.3(2) . . ?
 N005 C007 C00R 110.7(2) . . ?
 N005 C007 C017 106.3(2) . . ?
 C00R C007 C017 112.4(2) . . ?
 C00A C009 C00I 118.4(3) . . ?
 C00A C009 C016 120.7(3) . . ?
 C00I C009 C016 120.9(3) . . ?
 O001 C00A C00B 113.7(3) . . ?
 C009 C00A O001 123.8(3) . . ?
 C009 C00A C00B 122.5(3) . . ?
 C00A C00B H00B 120.1 . . ?
 C00U C00B C00A 119.9(3) . . ?
 C00U C00B H00B 120.1 . . ?
 C00T C00I C009 119.3(3) . . ?
 C00Y C00I C009 122.3(3) . . ?
 C00Y C00I C00T 118.4(3) . . ?
 N005 C00K C00P 123.9(3) . . ?
 N005 C00K C00W 116.9(3) . . ?
 C00W C00K C00P 119.2(3) . . ?
 C00P C00L H00L 118.9 . . ?
 C014 C00L H00L 118.9 . . ?
 C014 C00L C00P 122.2(3) . . ?
 C00P C00O H00O 114.7 . . ?
 C013 C00O H00O 114.7 . . ?
 C013 C00O C00P 130.7(3) . . ?
 C00K C00P C00L 117.7(3) . . ?
 C00K C00P C00O 125.3(3) . . ?
 C00L C00P C00O 116.3(3) . . ?
 C007 C00R H00A 109.3 . . ?
 C007 C00R H00C 109.3 . . ?
 C007 C00R C016 111.5(2) . . ?
 H00A C00R H00C 108.0 . . ?
 C016 C00R H00A 109.3 . . ?
 C016 C00R H00C 109.3 . . ?
 C00U C00T C00I 119.1(3) . . ?
 C012 C00T C00I 119.0(3) . . ?
 C012 C00T C00U 121.9(3) . . ?
 C00B C00U C00T 120.8(3) . . ?
 C00B C00U H00U 119.6 . . ?
 C00T C00U H00U 119.6 . . ?
 C00K C00W H00W 119.4 . . ?
 C01B C00W C00K 121.3(3) . . ?
 C01B C00W H00W 119.4 . . ?
 C00I C00Y H00Y 119.4 . . ?
 C011 C00Y C00I 121.2(3) . . ?
 C011 C00Y H00Y 119.4 . . ?
 C00Y C011 H011 119.8 . . ?
 C00Y C011 C01D 120.3(3) . . ?
 C01D C011 H011 119.8 . . ?
 C00T C012 H012 119.5 . . ?
 C01D C012 C00T 120.9(3) . . ?
 C01D C012 H012 119.5 . . ?
 C00O C013 H013 116.3 . . ?
 C00O C013 C017 127.4(3) . . ?
 C017 C013 H013 116.3 . . ?
 C00L C014 H014 120.3 . . ?
 C00L C014 C01B 119.5(3) . . ?
 C01B C014 H014 120.3 . . ?
 C009 C016 C00R 111.8(2) . . ?
 C009 C016 H01A 109.3 . . ?
 C009 C016 H01B 109.3 . . ?
 C00R C016 H01A 109.3 . . ?
 C00R C016 H01B 109.3 . . ?
 H01A C016 H01B 107.9 . . ?
 O003 C017 C007 120.3(3) . . ?
 O003 C017 C013 121.4(3) . . ?
 C013 C017 C007 118.3(3) . . ?
 C00W C01B C014 120.0(3) . . ?
 C00W C01B H01C 120.0 . . ?
 C014 C01B H01C 120.0 . . ?
 C011 C01D H01D 119.9 . . ?
 C012 C01D C011 120.2(3) . . ?
 C012 C01D H01D 119.9 . . ?

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 C00R C016 -58.6(3) . . . . ?
 O001 C007 C017 O003 -131.9(3) . . . . ?
 O001 C007 C017 C013 49.7(3) . . . . ?
 O001 C00A C00B C00U 180.0(3) . . . . ?
 N005 C007 C00R C016 64.2(3) . . . . ?
 N005 C007 C017 O003 110.2(3) . . . . ?
 N005 C007 C017 C013 -68.1(3) . . . . ?
 N005 C00K C00P C00L 177.9(3) . . . . ?
 N005 C00K C00P C00O -12.5(4) . . . . ?
 N005 C00K C00W C01B -179.5(3) . . . . ?
 C007 O001 C00A C009 -19.7(4) . . . . ?
 C007 O001 C00A C00B 161.1(2) . . . . ?
 C007 N005 C00K C00P -30.2(4) . . . . ?
 C007 N005 C00K C00W 152.5(3) . . . . ?
 C007 C00R C016 C009 39.4(3) . . . . ?
 C009 C00A C00B C00U 0.7(4) . . . . ?
 C009 C00I C00T C00U 0.8(4) . . . . ?
 C009 C00I C00T C012 178.3(3) . . . . ?
 C009 C00I C00Y C011 -177.7(3) . . . . ?
 C00A O001 C007 N005 -74.7(3) . . . . ?
 C00A O001 C007 C00R 48.2(3) . . . . ?
 C00A O001 C007 C017 170.3(2) . . . . ?
 C00A C009 C00I C00T -0.1(4) . . . . ?
 C00A C009 C00I C00Y 178.7(3) . . . . ?
 C00A C009 C016 C00R -11.2(4) . . . . ?
 C00A C00B C00U C00T 0.0(4) . . . . ?
 C00I C009 C00A O001 -179.9(2) . . . . ?
 C00I C009 C00A C00B -0.7(4) . . . . ?
 C00I C009 C016 C00R 169.0(3) . . . . ?
 C00I C00T C00U C00B -0.8(4) . . . . ?
 C00I C00T C012 C01D -0.3(5) . . . . ?
 C00I C00Y C011 C01D -0.8(5) . . . . ?
 C00K N005 C007 O001 -38.8(4) . . . . ?
 C00K N005 C007 C00R -161.5(3) . . . . ?
 C00K N005 C007 C017 76.2(3) . . . . ?
 C00K C00W C01B C014 0.8(5) . . . . ?
 C00L C014 C01B C00W -2.9(5) . . . . ?
 C00O C013 C017 O003 -154.5(3) . . . . ?
 C00O C013 C017 C007 23.8(5) . . . . ?
 C00P C00K C00W C01B 3.2(4) . . . . ?
 C00P C00L C014 C01B 0.9(5) . . . . ?
 C00P C00O C013 C017 10.5(5) . . . . ?
 C00R C007 C017 O003 -11.1(4) . . . . ?
 C00R C007 C017 C013 170.6(3) . . . . ?
 C00T C00I C00Y C011 1.0(4) . . . . ?
 C00T C012 C01D C011 0.5(5) . . . . ?
 C00U C00T C012 C01D 177.2(3) . . . . ?
 C00W C00K C00P C00L -4.9(4) . . . . ?
 C00W C00K C00P C00O 164.7(3) . . . . ?
 C00Y C00I C00T C00U -178.0(3) . . . . ?
 C00Y C00I C00T C012 -0.5(4) . . . . ?
 C00Y C011 C01D C012 0.0(5) . . . . ?
 C012 C00T C00U C00B -178.2(3) . . . . ?
 C013 C00O C00P C00K 2.2(5) . . . . ?
 C013 C00O C00P C00L 171.9(3) . . . . ?
 C014 C00L C00P C00K 3.0(4) . . . . ?
 C014 C00L C00P C00O -167.6(3) . . . . ?
 C016 C009 C00A O001 0.3(4) . . . . ?
 C016 C009 C00A C00B 179.5(3) . . . . ?
 C016 C009 C00I C00T 179.8(3) . . . . ?
 C016 C009 C00I C00Y -1.5(4) . . . . ?
 C017 C007 C00R C016 -177.0(2) . . . . ?

_smtbx_masks_special_details
;
A solvent mask was calculated and 34 electrons were 
found in a volume of 122Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.083[CH3COOCH2CH3] per Asymmetric Unit 
which account for 32 electrons 
per unit cell.
;
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 0.000 0.500 -0.794 61.4 17.1 '0.332 CH3COOCH2CH3'
 2 0.500 0.000 -0.536 61.4 17.1 '0.332 CH3COOCH2CH3'

_smtbx_masks_void_probe_radius     1.2
_smtbx_masks_void_truncation_radius  1.2
_olex2_submission_special_instructions  'No special instructions were received'
loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
 1 1.49665
 2 -0.49665

