# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_20190516-2
_database_code_depnum_ccdc_archive 'CCDC 2022341'
loop_
_audit_author_name
_audit_author_address
'wenting lv'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2020-10-16 downloaded from the CCDC.
;
_audit_creation_date             2020-02-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H3 F N2 O2, C15 H10 O6'
_chemical_formula_sum            'C19 H13 F N2 O8'
_chemical_formula_weight         416.31
_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 0.0181 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'

_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                   7.16340(10)
_cell_length_b                   17.9692(3)
_cell_length_c                   13.1115(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.212(2)
_cell_angle_gamma                90
_cell_volume                     1655.51(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7103
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      79.0650
_cell_measurement_theta_min      4.1960
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.206
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       black
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10951
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.457
_diffrn_reflns_theta_min         4.227
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00  28.00   0.50    0.50    --    0.00  57.00-120.00   52
  2  ω    -14.00  88.00   0.50    0.50    --    0.00  57.00  30.00  204
  3  ω      3.00  79.00   0.50    0.50    --    0.00  57.00-150.00  152
  4  ω     78.00 140.00   0.50    0.50    --  106.20 -82.00 120.00  124
  5  ω     74.00 194.00   0.50    0.50    --  106.20  30.00  30.00  240
  6  ω     19.00  45.00   0.50    0.50    --  106.20 -77.00 -60.00   52
  7  ω     82.00 134.00   0.50    0.50    --  106.20 -61.00 -60.00  104
  8  ω     49.00 127.00   0.50    0.50    --  106.20 -77.00 -60.00  156
  9  ω     94.00 120.00   0.50    0.50    --  106.20  82.00  30.00   52
 10  ω    127.00 194.00   0.50    0.50    --  106.20  82.00  30.00  134
 11  ω     21.00  88.00   0.50    0.50    --  106.20 -45.00  90.00  134
 12  ω     18.00  79.00   0.50    0.50    --  106.20 -61.00 -60.00  122
 13  ω     78.00 122.00   0.50    0.50    --  106.20  45.00  30.00   88
 14  ω     20.00 117.00   0.50    0.50    --  106.20 -30.00 120.00  194
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0667043000
_diffrn_orient_matrix_UB_12      0.0755609000
_diffrn_orient_matrix_UB_13      -0.0350871000
_diffrn_orient_matrix_UB_21      0.2053439000
_diffrn_orient_matrix_UB_22      -0.0178834000
_diffrn_orient_matrix_UB_23      0.0548496000
_diffrn_orient_matrix_UB_31      0.0380825000
_diffrn_orient_matrix_UB_32      -0.0362937000
_diffrn_orient_matrix_UB_33      -0.1005645000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3222
_reflns_number_total             3513
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3513
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0438
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0624P)²+0.6983P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1197
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1A), N2(H2B), C18(H18), C11(H11), C12(H12), C14(H14), C6(H6A), C2(H2A),
 C15(H15)
2.b Idealised tetrahedral OH refined as rotating group:
 O6(H6), O5(H5), O1(H1), O2(H2)
;
_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
F1 F 0.71379(16) 0.18681(6) 0.74808(8) 0.0335(3) Uani 1 1 d . . . . .
O8 O 0.65315(17) 0.02296(6) 0.40228(9) 0.0276(3) Uani 1 1 d . . . . .
O7 O 0.56392(16) 0.24423(6) 0.55337(9) 0.0254(3) Uani 1 1 d . . . . .
N1 N 0.61129(18) 0.13300(7) 0.48062(10) 0.0205(3) Uani 1 1 d . . . . .
H1A H 0.562178 0.151229 0.420764 0.025 Uiso 1 1 calc R . . . .
N2 N 0.75501(19) 0.03397(7) 0.57751(10) 0.0225(3) Uani 1 1 d . . . . .
H2B H 0.801373 -0.010326 0.582125 0.027 Uiso 1 1 calc R . . . .
C19 C 0.6729(2) 0.06039(8) 0.48198(12) 0.0205(3) Uani 1 1 d . . . . .
C16 C 0.6198(2) 0.17958(8) 0.56471(12) 0.0197(3) Uani 1 1 d . . . . .
C18 C 0.7669(2) 0.07506(9) 0.66666(12) 0.0232(3) Uani 1 1 d . . . . .
H18 H 0.820693 0.054262 0.730575 0.028 Uiso 1 1 calc R . . . .
C17 C 0.7015(2) 0.14474(9) 0.66213(12) 0.0224(3) Uani 1 1 d . . . . .
O3 O 0.10946(14) 0.64676(5) 0.53120(8) 0.0179(2) Uani 1 1 d . . . . .
O6 O 0.48751(15) 0.34489(6) 0.68869(8) 0.0205(2) Uani 1 1 d . . . . .
H6 H 0.510067 0.311731 0.649861 0.031 Uiso 1 1 calc GR . . . .
O5 O 0.10961(16) 0.54999(6) 0.28850(8) 0.0223(2) Uani 1 1 d . . . . .
H5 H 0.032241 0.555891 0.234158 0.033 Uiso 1 1 calc GR . . . .
O1 O -0.14055(16) 0.87893(6) 0.61205(8) 0.0230(2) Uani 1 1 d . . . . .
H1 H -0.103616 0.863362 0.671327 0.035 Uiso 1 1 calc GR . . . .
O4 O -0.04711(17) 0.68371(6) 0.22134(8) 0.0249(3) Uani 1 1 d . . . . .
O2 O -0.17489(18) 0.81469(6) 0.26148(8) 0.0257(3) Uani 1 1 d . . . . .
H2 H -0.144794 0.780955 0.225776 0.039 Uiso 1 1 calc GR . . . .
C5 C 0.02093(19) 0.71195(8) 0.49848(11) 0.0163(3) Uani 1 1 d . . . . .
C10 C 0.22677(19) 0.52611(8) 0.51889(11) 0.0164(3) Uani 1 1 d . . . . .
C13 C 0.40146(19) 0.40335(8) 0.63060(11) 0.0165(3) Uani 1 1 d . . . . .
C4 C -0.0335(2) 0.72729(8) 0.39243(11) 0.0170(3) Uani 1 1 d . . . . .
C1 C -0.0998(2) 0.82805(8) 0.54257(11) 0.0178(3) Uani 1 1 d . . . . .
C8 C 0.0827(2) 0.60317(8) 0.35839(11) 0.0178(3) Uani 1 1 d . . . . .
C7 C -0.0015(2) 0.67278(8) 0.31801(11) 0.0182(3) Uani 1 1 d . . . . .
C11 C 0.2697(2) 0.52657(8) 0.62803(11) 0.0183(3) Uani 1 1 d . . . . .
H11 H 0.240411 0.568286 0.663840 0.022 Uiso 1 1 calc R . . . .
C9 C 0.13685(19) 0.59183(8) 0.46318(11) 0.0166(3) Uani 1 1 d . . . . .
C12 C 0.3551(2) 0.46573(8) 0.68312(11) 0.0190(3) Uani 1 1 d . . . . .
H12 H 0.381506 0.466663 0.755414 0.023 Uiso 1 1 calc R . . . .
C14 C 0.3582(2) 0.40112(8) 0.52233(11) 0.0182(3) Uani 1 1 d . . . . .
H14 H 0.387580 0.359168 0.487004 0.022 Uiso 1 1 calc R . . . .
C3 C -0.1215(2) 0.79694(8) 0.36326(11) 0.0183(3) Uani 1 1 d . . . . .
C6 C -0.0108(2) 0.76094(8) 0.57494(11) 0.0182(3) Uani 1 1 d . . . . .
H6A H 0.025835 0.749407 0.645133 0.022 Uiso 1 1 calc R . . . .
C2 C -0.1536(2) 0.84705(8) 0.43741(11) 0.0192(3) Uani 1 1 d . . . . .
H2A H -0.210127 0.892798 0.417936 0.023 Uiso 1 1 calc R . . . .
C15 C 0.2709(2) 0.46200(8) 0.46757(11) 0.0188(3) Uani 1 1 d . . . . .
H15 H 0.241080 0.460163 0.395340 0.023 Uiso 1 1 calc R . . . .


_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
F1 C17 1.3455(17) . ?
O8 C19 1.2276(19) . ?
O7 C16 1.2283(18) . ?
N1 H1A 0.8600 . ?
N1 C19 1.3763(19) . ?
N1 C16 1.3761(19) . ?
N2 H2B 0.8600 . ?
N2 C19 1.362(2) . ?
N2 C18 1.371(2) . ?
C16 C17 1.440(2) . ?
C18 H18 0.9300 . ?
C18 C17 1.334(2) . ?
O3 C5 1.3612(16) . ?
O3 C9 1.3697(17) . ?
O6 H6 0.8200 . ?
O6 C13 1.3715(16) . ?
O5 H5 0.8200 . ?
O5 C8 1.3634(17) . ?
O1 H1 0.8200 . ?
O1 C1 1.3619(17) . ?
O4 C7 1.2613(18) . ?
O2 H2 0.8200 . ?
O2 C3 1.3530(17) . ?
C5 C4 1.3967(19) . ?
C5 C6 1.386(2) . ?
C10 C11 1.404(2) . ?
C10 C9 1.4698(19) . ?
C10 C15 1.401(2) . ?
C13 C12 1.389(2) . ?
C13 C14 1.3935(19) . ?
C4 C7 1.432(2) . ?
C4 C3 1.4197(19) . ?
C1 C6 1.3910(19) . ?
C1 C2 1.400(2) . ?
C8 C7 1.4438(19) . ?
C8 C9 1.368(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.385(2) . ?
C12 H12 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.389(2) . ?
C3 C2 1.377(2) . ?
C6 H6A 0.9300 . ?
C2 H2A 0.9300 . ?
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
C19 N1 H1A 116.5 . . ?
C16 N1 H1A 116.5 . . ?
C16 N1 C19 127.01(13) . . ?
C19 N2 H2B 118.6 . . ?
C19 N2 C18 122.71(13) . . ?
C18 N2 H2B 118.6 . . ?
O8 C19 N1 121.66(14) . . ?
O8 C19 N2 123.34(14) . . ?
N2 C19 N1 115.00(13) . . ?
O7 C16 N1 121.03(14) . . ?
O7 C16 C17 125.80(14) . . ?
N1 C16 C17 113.16(13) . . ?
N2 C18 H18 119.9 . . ?
C17 C18 N2 120.29(14) . . ?
C17 C18 H18 119.9 . . ?
F1 C17 C16 116.59(13) . . ?
C18 C17 F1 121.65(14) . . ?
C18 C17 C16 121.73(14) . . ?
C5 O3 C9 122.13(11) . . ?
C13 O6 H6 109.5 . . ?
C8 O5 H5 109.5 . . ?
C1 O1 H1 109.5 . . ?
C3 O2 H2 109.5 . . ?
O3 C5 C4 120.42(13) . . ?
O3 C5 C6 116.79(12) . . ?
C6 C5 C4 122.79(13) . . ?
C11 C10 C9 119.34(13) . . ?
C15 C10 C11 117.98(13) . . ?
C15 C10 C9 122.69(13) . . ?
O6 C13 C12 117.89(12) . . ?
O6 C13 C14 122.04(13) . . ?
C12 C13 C14 120.07(13) . . ?
C5 C4 C7 119.52(13) . . ?
C5 C4 C3 117.75(13) . . ?
C3 C4 C7 122.73(13) . . ?
O1 C1 C6 121.53(13) . . ?
O1 C1 C2 116.19(12) . . ?
C6 C1 C2 122.28(14) . . ?
O5 C8 C7 117.67(12) . . ?
O5 C8 C9 121.40(13) . . ?
C9 C8 C7 120.92(13) . . ?
O4 C7 C4 122.27(13) . . ?
O4 C7 C8 120.75(13) . . ?
C4 C7 C8 116.97(13) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 120.92(13) . . ?
C12 C11 H11 119.5 . . ?
O3 C9 C10 111.08(12) . . ?
C8 C9 O3 119.87(12) . . ?
C8 C9 C10 129.05(13) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 C13 120.14(13) . . ?
C11 C12 H12 119.9 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.51(13) . . ?
C15 C14 H14 120.2 . . ?
O2 C3 C4 119.95(13) . . ?
O2 C3 C2 119.22(13) . . ?
C2 C3 C4 120.83(13) . . ?
C5 C6 C1 117.37(13) . . ?
C5 C6 H6A 121.3 . . ?
C1 C6 H6A 121.3 . . ?
C1 C2 H2A 120.5 . . ?
C3 C2 C1 118.96(13) . . ?
C3 C2 H2A 120.5 . . ?
C10 C15 H15 119.3 . . ?
C14 C15 C10 121.36(13) . . ?
C14 C15 H15 119.3 . . ?

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
O7 C16 C17 F1 1.3(2) . . . . ?
O7 C16 C17 C18 -176.76(16) . . . . ?
N1 C16 C17 F1 -179.70(13) . . . . ?
N1 C16 C17 C18 2.2(2) . . . . ?
N2 C18 C17 F1 -178.97(14) . . . . ?
N2 C18 C17 C16 -1.0(2) . . . . ?
C19 N1 C16 O7 178.30(15) . . . . ?
C19 N1 C16 C17 -0.8(2) . . . . ?
C19 N2 C18 C17 -2.0(2) . . . . ?
C16 N1 C19 O8 177.79(15) . . . . ?
C16 N1 C19 N2 -1.9(2) . . . . ?
C18 N2 C19 O8 -176.37(15) . . . . ?
C18 N2 C19 N1 3.3(2) . . . . ?
O3 C5 C4 C7 2.2(2) . . . . ?
O3 C5 C4 C3 -178.62(12) . . . . ?
O3 C5 C6 C1 179.47(12) . . . . ?
O6 C13 C12 C11 179.37(13) . . . . ?
O6 C13 C14 C15 179.96(13) . . . . ?
O5 C8 C7 O4 -0.4(2) . . . . ?
O5 C8 C7 C4 178.38(12) . . . . ?
O5 C8 C9 O3 179.32(12) . . . . ?
O5 C8 C9 C10 -0.3(2) . . . . ?
O1 C1 C6 C5 178.56(13) . . . . ?
O1 C1 C2 C3 -178.04(13) . . . . ?
O2 C3 C2 C1 179.35(13) . . . . ?
C5 O3 C9 C10 -177.12(12) . . . . ?
C5 O3 C9 C8 3.2(2) . . . . ?
C5 C4 C7 O4 -179.73(14) . . . . ?
C5 C4 C7 C8 1.5(2) . . . . ?
C5 C4 C3 O2 179.29(13) . . . . ?
C5 C4 C3 C2 -0.8(2) . . . . ?
C10 C11 C12 C13 0.7(2) . . . . ?
C13 C14 C15 C10 0.6(2) . . . . ?
C4 C5 C6 C1 -0.5(2) . . . . ?
C4 C3 C2 C1 -0.6(2) . . . . ?
C7 C4 C3 O2 -1.5(2) . . . . ?
C7 C4 C3 C2 178.45(14) . . . . ?
C7 C8 C9 O3 0.7(2) . . . . ?
C7 C8 C9 C10 -178.94(13) . . . . ?
C11 C10 C9 O3 0.65(18) . . . . ?
C11 C10 C9 C8 -179.71(14) . . . . ?
C11 C10 C15 C14 -1.4(2) . . . . ?
C9 O3 C5 C4 -4.6(2) . . . . ?
C9 O3 C5 C6 175.41(12) . . . . ?
C9 C10 C11 C12 -179.75(13) . . . . ?
C9 C10 C15 C14 179.13(13) . . . . ?
C9 C8 C7 O4 178.28(14) . . . . ?
C9 C8 C7 C4 -2.9(2) . . . . ?
C12 C13 C14 C15 0.8(2) . . . . ?
C14 C13 C12 C11 -1.5(2) . . . . ?
C3 C4 C7 O4 1.1(2) . . . . ?
C3 C4 C7 C8 -177.69(13) . . . . ?
C6 C5 C4 C7 -177.91(13) . . . . ?
C6 C5 C4 C3 1.3(2) . . . . ?
C6 C1 C2 C3 1.5(2) . . . . ?
C2 C1 C6 C5 -1.0(2) . . . . ?
C15 C10 C11 C12 0.7(2) . . . . ?
C15 C10 C9 O3 -179.86(12) . . . . ?
C15 C10 C9 C8 -0.2(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 2.122
_oxdiff_exptl_absorpt_empirical_full_min 0.459
