data_1_sq
_smtbx_masks_special_details      ?
_audit_creation_date              2026-01-29
_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.
;
_audit_contact_author_name        ''
_audit_contact_author_email       ?
_audit_contact_author_address     ?
_audit_contact_author_phone       ?
_publ_contact_author_id_orcid     ?
_audit_creation_method
;
FinalCif V89 by Daniel Kratzert, Freiburg 2026,
https://dkratzert.de/finalcif.html
;
_diffrn_source_power              0.05500000000000001
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_formula_sum             'C31 H24 F3 N O4'
_chemical_formula_moiety          'C31 H24 F3 N O4'
_chemical_formula_weight          531.51
_exptl_crystal_colour_primary     colourless
_chemical_melting_point           ?
_chemical_absolute_configuration  ad
_space_group_crystal_system       'monoclinic'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Y: O2(0.34072)
3.a Ternary CH refined with riding coordinates:
 C22(H22)
3.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B)
3.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C1(H1A), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C12(H12), C13(H13),
 C18(H18), C19(H19), C24(H24), C25(H25), C27(H27), C28(H28)
3.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C29(H29A,H29B,H29C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_space_group_IT_number            5
_space_group_name_H-M_alt         C2
_space_group_name_Hall            'C 2y'
_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.
;

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                    26.7645(13)
_cell_length_b                    6.4512(3)
_cell_length_c                    16.2273(8)
_cell_angle_alpha                 90
_cell_angle_beta                  94.632(2)
_cell_angle_gamma                 90
_cell_volume                      2792.7(2)
_cell_formula_units_Z             4
_cell_measurement_temperature     100.00
_cell_measurement_reflns_used     9932
_cell_measurement_theta_min       4.46
_cell_measurement_theta_max       77.43
_exptl_crystal_description        block
_exptl_crystal_colour             colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.264
_smtbx_masks_void_probe_radius    1.2
_smtbx_masks_void_truncation_radius 1.2
_exptl_crystal_F_000              1104
_exptl_crystal_size_max           0.21
_exptl_crystal_size_mid           0.18
_exptl_crystal_size_min           0.13
_exptl_absorpt_coefficient_mu     0.814
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.6327
_exptl_absorpt_correction_T_max   0.7541
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1757 before and 0.0897 after correction.
The Ratio of minimum to maximum transmission is 0.8390.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details    ?
_shelx_estimated_absorpt_T_min    0.848
_shelx_estimated_absorpt_T_max    0.902
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_special_details            ?
_diffrn_ambient_temperature       100.00
_diffrn_ambient_environment       N~2~
_diffrn_radiation_type            CuK\a
_diffrn_radiation_wavelength      1.54178
_diffrn_radiation_monochromator   'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe           x-ray
_diffrn_source                    'microfocus sealed X-ray tube'
_diffrn_source_type               'Incoatec I\ms'
_diffrn_source_voltage            50.0
_diffrn_source_current            1.1
_diffrn_detector                  CPAD
_diffrn_detector_type             'Bruker PHOTON'
_diffrn_detector_area_resol_mean  7.41
_diffrn_measurement_device        'three-circle diffractometer'
_diffrn_measurement_device_type   'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method        'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number             32266
_diffrn_reflns_av_unetI/netI      0.0324
_diffrn_reflns_av_R_equivalents   0.0457
_diffrn_reflns_theta_min          2.732
_diffrn_reflns_theta_max          77.417
_diffrn_reflns_theta_full         67.679
_diffrn_reflns_limit_h_min        -33
_diffrn_reflns_limit_h_max        33
_diffrn_reflns_limit_k_min        -8
_diffrn_reflns_limit_k_max        7
_diffrn_reflns_limit_l_min        -20
_diffrn_reflns_limit_l_max        20
_diffrn_standards_number          0
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total              5702
_reflns_number_gt                 5461
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.764
_reflns_Friedel_fraction_max      0.916
_reflns_Friedel_fraction_full     0.954
_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.
;
_computing_data_collection        ?
_computing_cell_refinement        'SAINT V8.40B'
_computing_data_reduction         'SAINT V8.40B'
_computing_structure_solution     'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement   'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics     'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details      'w=1/[σ²(Fo²)+(0.0553P)²+1.2360P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_number_reflns          5702
_refine_ls_number_parameters      353
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0397
_refine_ls_R_factor_gt            0.0377
_refine_ls_wR_factor_ref          0.0991
_refine_ls_wR_factor_gt           0.0971
_refine_ls_goodness_of_fit_ref    1.031
_refine_ls_restrained_S_all       1.031
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
_refine_diff_density_max          0.333
_refine_diff_density_min          -0.283
_refine_diff_density_rms          0.041
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_abs_structure_Flack    0.08(5)
_refine_ls_abs_structure_details
;
 Flack x determined using 2282 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;

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'
'F' 'F' 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'N' 'N' 0.0311 0.0180 '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'

_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_
_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
F1 F 0.53134(5) 0.2171(4) 0.80410(9) 0.0453(4) Uani 1 1 d . . . . .
F2 F 0.57680(8) 0.4668(4) 0.85296(11) 0.0642(6) Uani 1 1 d . . . . .
F3 F 0.60289(7) 0.1559(5) 0.86727(12) 0.0790(8) Uani 1 1 d . . . . .
O1 O 0.59722(7) 0.1436(4) 0.68618(13) 0.0471(5) Uani 1 1 d . . . . .
O2 O 0.62388(6) 0.340720 0.52327(9) 0.0281(3) Uani 1 1 d . . . . .
O3 O 0.83706(7) 0.5670(4) 0.77938(13) 0.0495(5) Uani 1 1 d . . . . .
O4 O 0.66652(8) 0.6353(4) 1.05763(10) 0.0460(5) Uani 1 1 d . . . . .
N1 N 0.62805(6) 0.4650(4) 0.72144(11) 0.0281(4) Uani 1 1 d . . . . .
H1 H 0.628417 0.559459 0.760617 0.034 Uiso 1 1 calc R U . . .
C1 C 0.54717(9) 0.9146(5) 0.44211(16) 0.0350(5) Uani 1 1 d . . . . .
H1A H 0.556223 1.027090 0.478028 0.042 Uiso 1 1 calc R U . . .
C2 C 0.51856(9) 0.9514(5) 0.36800(17) 0.0412(6) Uani 1 1 d . . . . .
H2 H 0.508015 1.088510 0.354101 0.049 Uiso 1 1 calc R U . . .
C3 C 0.50541(9) 0.7904(5) 0.31460(17) 0.0419(6) Uani 1 1 d . . . . .
H3 H 0.486089 0.816168 0.263936 0.050 Uiso 1 1 calc R U . . .
C4 C 0.52067(9) 0.5906(5) 0.33562(17) 0.0410(6) Uani 1 1 d . . . . .
H4 H 0.511810 0.479278 0.299003 0.049 Uiso 1 1 calc R U . . .
C5 C 0.54883(8) 0.5517(5) 0.40981(16) 0.0347(5) Uani 1 1 d . . . . .
H5 H 0.558727 0.413791 0.423678 0.042 Uiso 1 1 calc R U . . .
C6 C 0.56271(8) 0.7137(4) 0.46422(14) 0.0304(4) Uani 1 1 d . . . . .
C7 C 0.59302(8) 0.6867(4) 0.54268(13) 0.0283(4) Uani 1 1 d . . . . .
H7 H 0.593218 0.801270 0.579493 0.034 Uiso 1 1 calc R U . . .
C8 C 0.62029(8) 0.5247(4) 0.56974(13) 0.0268(4) Uani 1 1 d . . . . .
C9 C 0.65585(8) 0.5120(4) 0.64799(13) 0.0261(4) Uani 1 1 d . . . . .
C10 C 0.68845(8) 0.3380(4) 0.62314(12) 0.0251(4) Uani 1 1 d . . . . .
C11 C 0.66792(7) 0.2457(4) 0.55315(13) 0.0259(4) Uani 1 1 d . . . . .
C12 C 0.69248(8) 0.0888(4) 0.51200(13) 0.0283(4) Uani 1 1 d . . . . .
H12 H 0.676877 0.018947 0.465230 0.034 Uiso 1 1 calc R U . . .
C13 C 0.74062(8) 0.0421(4) 0.54349(13) 0.0287(4) Uani 1 1 d . . . . .
H13 H 0.757831 -0.068179 0.519226 0.034 Uiso 1 1 calc R U . . .
C14 C 0.76553(8) 0.1523(4) 0.61088(13) 0.0288(4) Uani 1 1 d . . . . .
C15 C 0.73912(8) 0.3105(4) 0.65082(13) 0.0257(4) Uani 1 1 d . . . . .
C16 C 0.76326(8) 0.4532(4) 0.70699(13) 0.0287(4) Uani 1 1 d . . . . .
C17 C 0.81424(9) 0.4241(5) 0.72706(15) 0.0358(5) Uani 1 1 d . . . . .
C18 C 0.84058(9) 0.2577(5) 0.69300(15) 0.0376(5) Uani 1 1 d . . . . .
H18 H 0.874978 0.236787 0.710234 0.045 Uiso 1 1 calc R U . . .
C19 C 0.81715(8) 0.1272(5) 0.63574(14) 0.0333(5) Uani 1 1 d . . . . .
H19 H 0.835600 0.019062 0.612513 0.040 Uiso 1 1 calc R U . . .
C20 C 0.88932(12) 0.5338(9) 0.8037(3) 0.0920(18) Uani 1 1 d . . . . .
H20A H 0.908899 0.553005 0.755828 0.138 Uiso 1 1 calc R U . . .
H20B H 0.894158 0.392376 0.825004 0.138 Uiso 1 1 calc R U . . .
H20C H 0.900512 0.633240 0.847006 0.138 Uiso 1 1 calc R U . . .
C21 C 0.69023(8) 0.6970(4) 0.66885(13) 0.0276(4) Uani 1 1 d . . . . .
H21A H 0.670284 0.810636 0.690798 0.033 Uiso 1 1 calc R U . . .
H21B H 0.703835 0.747283 0.617542 0.033 Uiso 1 1 calc R U . . .
C22 C 0.73467(8) 0.6436(4) 0.73349(13) 0.0298(4) Uani 1 1 d . . . . .
H22 H 0.758597 0.762557 0.732921 0.036 Uiso 1 1 calc R U . . .
C23 C 0.71817(8) 0.6321(4) 0.82164(13) 0.0296(4) Uani 1 1 d . . . . .
C24 C 0.69430(10) 0.8040(5) 0.85395(15) 0.0372(5) Uani 1 1 d . . . . .
H24 H 0.689535 0.925685 0.821287 0.045 Uiso 1 1 calc R U . . .
C25 C 0.67749(10) 0.8001(5) 0.93261(15) 0.0401(6) Uani 1 1 d . . . . .
H25 H 0.661152 0.917687 0.953256 0.048 Uiso 1 1 calc R U . . .
C26 C 0.68468(9) 0.6233(5) 0.98103(14) 0.0370(5) Uani 1 1 d . . . . .
C27 C 0.70914(9) 0.4535(5) 0.95155(14) 0.0354(5) Uani 1 1 d . . . . .
H27 H 0.714582 0.333501 0.985029 0.042 Uiso 1 1 calc R U . . .
C28 C 0.72589(8) 0.4592(5) 0.87185(14) 0.0319(4) Uani 1 1 d . . . . .
H28 H 0.742859 0.342424 0.851894 0.038 Uiso 1 1 calc R U . . .
C29 C 0.67110(14) 0.4564(7) 1.10697(19) 0.0589(8) Uani 1 1 d . . . . .
H29A H 0.652789 0.342045 1.078570 0.088 Uiso 1 1 calc R U . . .
H29B H 0.657121 0.483181 1.159937 0.088 Uiso 1 1 calc R U . . .
H29C H 0.706574 0.419185 1.116833 0.088 Uiso 1 1 calc R U . . .
C30 C 0.60271(8) 0.2917(4) 0.73254(13) 0.0304(4) Uani 1 1 d . . . . .
C31 C 0.57835(8) 0.2813(5) 0.81570(14) 0.0355(5) Uani 1 1 d . . . . .


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
F1 C31 1.324(3) . ?
F2 C31 1.343(4) . ?
F3 C31 1.303(3) . ?
O1 C30 1.218(3) . ?
O2 C8 1.414(3) . ?
O2 C11 1.381(3) . ?
O3 C17 1.364(3) . ?
O3 C20 1.439(4) . ?
O4 C26 1.373(3) . ?
O4 C29 1.404(4) . ?
N1 H1 0.8800 . ?
N1 C9 1.486(3) . ?
N1 C30 1.327(3) . ?
C1 H1A 0.9500 . ?
C1 C2 1.393(3) . ?
C1 C6 1.399(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.399(3) . ?
C6 C7 1.464(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.329(3) . ?
C8 C9 1.526(3) . ?
C9 C10 1.497(3) . ?
C9 C21 1.528(3) . ?
C10 C11 1.358(3) . ?
C10 C15 1.405(3) . ?
C11 C12 1.405(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.424(3) . ?
C14 C15 1.426(3) . ?
C14 C19 1.417(3) . ?
C15 C16 1.415(3) . ?
C16 C17 1.390(3) . ?
C16 C22 1.527(3) . ?
C17 C18 1.420(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.368(4) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.560(3) . ?
C22 H22 1.0000 . ?
C22 C23 1.533(3) . ?
C23 C24 1.402(3) . ?
C23 C28 1.387(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.390(4) . ?
C26 C27 1.381(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.403(3) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.547(3) . ?

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
C11 O2 C8 106.15(16) . . ?
C17 O3 C20 116.5(2) . . ?
C26 O4 C29 116.7(2) . . ?
C9 N1 H1 117.5 . . ?
C30 N1 H1 117.5 . . ?
C30 N1 C9 125.10(19) . . ?
C2 C1 H1A 119.6 . . ?
C2 C1 C6 120.7(2) . . ?
C6 C1 H1A 119.6 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(2) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(2) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 118.2(2) . . ?
C1 C6 C7 117.8(2) . . ?
C5 C6 C7 124.1(2) . . ?
C6 C7 H7 115.4 . . ?
C8 C7 C6 129.2(2) . . ?
C8 C7 H7 115.4 . . ?
O2 C8 C9 109.51(17) . . ?
C7 C8 O2 122.90(19) . . ?
C7 C8 C9 127.3(2) . . ?
N1 C9 C8 111.05(16) . . ?
N1 C9 C10 113.78(17) . . ?
N1 C9 C21 108.25(17) . . ?
C8 C9 C21 117.79(18) . . ?
C10 C9 C8 98.86(16) . . ?
C10 C9 C21 106.96(17) . . ?
C11 C10 C9 110.39(18) . . ?
C11 C10 C15 121.79(19) . . ?
C15 C10 C9 125.25(19) . . ?
O2 C11 C12 124.87(19) . . ?
C10 C11 O2 112.05(18) . . ?
C10 C11 C12 122.66(19) . . ?
C11 C12 H12 121.9 . . ?
C13 C12 C11 116.11(19) . . ?
C13 C12 H12 121.9 . . ?
C12 C13 H13 118.7 . . ?
C12 C13 C14 122.7(2) . . ?
C14 C13 H13 118.7 . . ?
C13 C14 C15 119.18(19) . . ?
C19 C14 C13 123.1(2) . . ?
C19 C14 C15 117.4(2) . . ?
C10 C15 C14 116.49(19) . . ?
C10 C15 C16 120.17(19) . . ?
C16 C15 C14 122.75(19) . . ?
C15 C16 C22 119.46(18) . . ?
C17 C16 C15 116.9(2) . . ?
C17 C16 C22 123.2(2) . . ?
O3 C17 C16 115.9(2) . . ?
O3 C17 C18 122.8(2) . . ?
C16 C17 C18 121.3(2) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(2) . . ?
C19 C18 H18 119.5 . . ?
C14 C19 H19 119.8 . . ?
C18 C19 C14 120.4(2) . . ?
C18 C19 H19 119.8 . . ?
O3 C20 H20A 109.5 . . ?
O3 C20 H20B 109.5 . . ?
O3 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C9 C21 H21A 109.0 . . ?
C9 C21 H21B 109.0 . . ?
C9 C21 C22 112.93(18) . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
C16 C22 C21 111.13(18) . . ?
C16 C22 H22 106.2 . . ?
C16 C22 C23 114.37(19) . . ?
C21 C22 H22 106.2 . . ?
C23 C22 C21 112.14(17) . . ?
C23 C22 H22 106.2 . . ?
C24 C23 C22 119.0(2) . . ?
C28 C23 C22 123.1(2) . . ?
C28 C23 C24 117.8(2) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.4(2) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.6(2) . . ?
C26 C25 H25 120.2 . . ?
O4 C26 C25 115.0(2) . . ?
O4 C26 C27 124.8(2) . . ?
C27 C26 C25 120.2(2) . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.6(2) . . ?
C28 C27 H27 120.2 . . ?
C23 C28 C27 121.3(2) . . ?
C23 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
O4 C29 H29A 109.5 . . ?
O4 C29 H29B 109.5 . . ?
O4 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C30 N1 127.9(2) . . ?
O1 C30 C31 117.8(2) . . ?
N1 C30 C31 114.3(2) . . ?
F1 C31 F2 106.2(2) . . ?
F1 C31 C30 110.63(19) . . ?
F2 C31 C30 112.6(2) . . ?
F3 C31 F1 108.7(2) . . ?
F3 C31 F2 107.2(2) . . ?
F3 C31 C30 111.2(2) . . ?

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 C30 C31 F1 -47.1(3) . . . . ?
O1 C30 C31 F2 -165.8(2) . . . . ?
O1 C30 C31 F3 73.8(3) . . . . ?
O2 C8 C9 N1 -102.91(19) . . . . ?
O2 C8 C9 C10 16.9(2) . . . . ?
O2 C8 C9 C21 131.49(18) . . . . ?
O2 C11 C12 C13 167.69(19) . . . . ?
O3 C17 C18 C19 -174.8(3) . . . . ?
O4 C26 C27 C28 179.8(2) . . . . ?
N1 C9 C10 C11 106.6(2) . . . . ?
N1 C9 C10 C15 -91.4(2) . . . . ?
N1 C9 C21 C22 69.8(2) . . . . ?
N1 C30 C31 F1 133.7(2) . . . . ?
N1 C30 C31 F2 15.0(3) . . . . ?
N1 C30 C31 F3 -105.4(3) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
C1 C6 C7 C8 -165.2(2) . . . . ?
C2 C1 C6 C5 0.2(3) . . . . ?
C2 C1 C6 C7 179.5(2) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C3 C4 C5 C6 -0.7(4) . . . . ?
C4 C5 C6 C1 0.5(3) . . . . ?
C4 C5 C6 C7 -178.8(2) . . . . ?
C5 C6 C7 C8 14.2(3) . . . . ?
C6 C1 C2 C3 -0.6(4) . . . . ?
C6 C7 C8 O2 -0.5(3) . . . . ?
C6 C7 C8 C9 172.8(2) . . . . ?
C7 C8 C9 N1 83.1(3) . . . . ?
C7 C8 C9 C10 -157.1(2) . . . . ?
C7 C8 C9 C21 -42.5(3) . . . . ?
C8 O2 C11 C10 9.6(2) . . . . ?
C8 O2 C11 C12 -163.1(2) . . . . ?
C8 C9 C10 C11 -11.1(2) . . . . ?
C8 C9 C10 C15 150.86(19) . . . . ?
C8 C9 C21 C22 -163.26(17) . . . . ?
C9 N1 C30 O1 -0.5(4) . . . . ?
C9 N1 C30 C31 178.57(18) . . . . ?
C9 C10 C11 O2 1.7(2) . . . . ?
C9 C10 C11 C12 174.62(19) . . . . ?
C9 C10 C15 C14 -171.21(19) . . . . ?
C9 C10 C15 C16 0.3(3) . . . . ?
C9 C21 C22 C16 52.4(2) . . . . ?
C9 C21 C22 C23 -77.0(2) . . . . ?
C10 C9 C21 C22 -53.2(2) . . . . ?
C10 C11 C12 C13 -4.3(3) . . . . ?
C10 C15 C16 C17 -175.6(2) . . . . ?
C10 C15 C16 C22 -3.4(3) . . . . ?
C11 O2 C8 C7 157.4(2) . . . . ?
C11 O2 C8 C9 -17.0(2) . . . . ?
C11 C10 C15 C14 -11.1(3) . . . . ?
C11 C10 C15 C16 160.3(2) . . . . ?
C11 C12 C13 C14 -3.3(3) . . . . ?
C12 C13 C14 C15 3.5(3) . . . . ?
C12 C13 C14 C19 -170.2(2) . . . . ?
C13 C14 C15 C10 3.6(3) . . . . ?
C13 C14 C15 C16 -167.6(2) . . . . ?
C13 C14 C19 C18 170.7(2) . . . . ?
C14 C15 C16 C17 -4.7(3) . . . . ?
C14 C15 C16 C22 167.56(19) . . . . ?
C15 C10 C11 O2 -160.99(18) . . . . ?
C15 C10 C11 C12 11.9(3) . . . . ?
C15 C14 C19 C18 -3.1(3) . . . . ?
C15 C16 C17 O3 178.1(2) . . . . ?
C15 C16 C17 C18 -0.4(3) . . . . ?
C15 C16 C22 C21 -22.4(3) . . . . ?
C15 C16 C22 C23 105.8(2) . . . . ?
C16 C17 C18 C19 3.6(4) . . . . ?
C16 C22 C23 C24 176.2(2) . . . . ?
C16 C22 C23 C28 -3.5(3) . . . . ?
C17 C16 C22 C21 149.3(2) . . . . ?
C17 C16 C22 C23 -82.5(3) . . . . ?
C17 C18 C19 C14 -1.7(4) . . . . ?
C19 C14 C15 C10 177.71(19) . . . . ?
C19 C14 C15 C16 6.5(3) . . . . ?
C20 O3 C17 C16 177.3(3) . . . . ?
C20 O3 C17 C18 -4.2(5) . . . . ?
C21 C9 C10 C11 -133.88(18) . . . . ?
C21 C9 C10 C15 28.1(3) . . . . ?
C21 C22 C23 C24 -56.1(3) . . . . ?
C21 C22 C23 C28 124.2(2) . . . . ?
C22 C16 C17 O3 6.2(3) . . . . ?
C22 C16 C17 C18 -172.3(2) . . . . ?
C22 C23 C24 C25 178.4(2) . . . . ?
C22 C23 C28 C27 -178.5(2) . . . . ?
C23 C24 C25 C26 0.5(4) . . . . ?
C24 C23 C28 C27 1.8(3) . . . . ?
C24 C25 C26 O4 -179.8(2) . . . . ?
C24 C25 C26 C27 1.0(4) . . . . ?
C25 C26 C27 C28 -1.1(4) . . . . ?
C26 C27 C28 C23 -0.3(4) . . . . ?
C28 C23 C24 C25 -1.9(4) . . . . ?
C29 O4 C26 C25 177.3(3) . . . . ?
C29 O4 C26 C27 -3.6(4) . . . . ?
C30 N1 C9 C8 63.6(3) . . . . ?
C30 N1 C9 C10 -46.9(3) . . . . ?
C30 N1 C9 C21 -165.63(19) . . . . ?

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 -0.843 0.000 183.1 37.6 ?
2 0.500 -0.579 0.000 183.1 37.6 ?

