# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_lly-20190515
_database_code_depnum_ccdc_archive 'CCDC 1977592'
loop_
_audit_author_name
_audit_author_address
'zhu bo'
;henan normal university
China
;
_audit_update_record             
;
2020-01-14 deposited with the CCDC.	2020-04-16 downloaded from the CCDC.
;
_audit_creation_date             2019-08-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C20 H20 F3 N3 O5'
_chemical_formula_sum            'C20 H20 F3 N3 O5'
_chemical_formula_weight         439.39
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 N1'
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      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                   6.27950(10)
_cell_length_b                   13.0308(3)
_cell_length_c                   26.6192(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2178.17(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11570
_cell_measurement_temperature    296.99(11)
_cell_measurement_theta_max      71.6620
_cell_measurement_theta_min      4.7310
_shelx_estimated_absorpt_T_max   0.891
_shelx_estimated_absorpt_T_min   0.791
_exptl_absorpt_coefficient_mu    0.981
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.01853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.42a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            35847
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.501
_diffrn_reflns_theta_min         3.777
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.99(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6296
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00  34.00   1.00    1.00    --  -40.64  72.00  95.00  106
  2  ω     76.00 176.00   1.00    1.71    --  103.55  54.00-107.00  100
  3  ω     29.00 135.00   1.00    1.71    --  103.55 -72.00 -33.00  106
  4  ω     25.00 111.00   1.00    1.71    --  103.55-104.00-121.00   86
  5  ω    -65.00  34.00   1.00    1.00    --  -40.64  38.00-180.00   99
  6  ω     23.00  97.00   1.00    1.00    --   40.64-125.00 -30.00   74
  7  ω     23.00  97.00   1.00    1.00    --   40.64-125.00 -90.00   74
  8  ω    100.00 178.00   1.00    1.71    --  103.55 111.00  60.00   78
  9  ω    100.00 178.00   1.00    1.71    --  103.55 111.00  90.00   78
 10  ω    100.00 178.00   1.00    1.71    --  103.55 111.00-180.00   78
 11  ω     71.00 178.00   1.00    1.71    --  103.55  77.00  30.00  107
 12  ω   -113.00 -12.00   1.00    1.00    --  -40.64 -57.00-120.00  101
 13  ω   -113.00 -12.00   1.00    1.00    --  -40.64 -57.00  30.00  101
 14  ω   -115.00 -16.00   1.00    1.00    --  -40.64 -38.00 120.00   99
 15  ω     27.00 112.00   1.00    1.71    --  103.55-111.00-180.00   85
 16  ω     75.00 178.00   1.00    1.71    --  103.55  30.00-180.00  103
 17  ω     74.00 176.00   1.00    1.71    --  103.55  61.00  90.00  102
 18  ω     74.00 176.00   1.00    1.71    --  103.55  61.00-150.00  102
 19  ω     74.00 176.00   1.00    1.71    --  103.55  61.00   0.00  102
 20  ω     78.00 177.00   1.00    1.71    --  103.55  45.00 -30.00   99
 21  ω    -69.00  33.00   1.00    1.00    --  -40.64  57.00 -30.00  102
 22  ω   -117.00  -8.00   1.00    1.00    --  -40.64 -77.00 150.00  109
 23  ω   -115.00  -9.00   1.00    1.00    --  -40.64 -72.00 -33.00  106
 24  ω     74.00 176.00   1.00    1.71    --  103.55  61.00-180.00  102
 25  ω     74.00 176.00   1.00    1.71    --  103.55  61.00 120.00  102
 26  ω     27.00 112.00   1.00    1.71    --  103.55-111.00 120.00   85
 27  ω     74.00 138.00   1.00    1.71    --  103.55  61.00 150.00   64
 28  ω     74.00 176.00   1.00    1.71    --  103.55  61.00 -30.00  102
 29  ω     71.00 178.00   1.00    1.71    --  103.55  77.00 -90.00  107
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1574561000
_diffrn_orient_matrix_UB_12      -0.0820152000
_diffrn_orient_matrix_UB_13      0.0189460000
_diffrn_orient_matrix_UB_21      0.0033742000
_diffrn_orient_matrix_UB_22      -0.0492368000
_diffrn_orient_matrix_UB_23      -0.0526067000
_diffrn_orient_matrix_UB_31      0.1880502000
_diffrn_orient_matrix_UB_32      0.0695418000
_diffrn_orient_matrix_UB_33      -0.0148952000
_diffrn_oxdiff_digest_frames     
;
01f26c3d4992c435ac8fdc4cfde1aa3fe0000325c18
;
_diffrn_oxdiff_digest_hkl        
;
011340b02ed84cbb71934baec0389f5f5b48e0
;
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.720
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                3583
_reflns_number_total             4289
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_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         0.165
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Flack x determined using 1363 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.10(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.032
_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)+(0.0627P)²+0.1893P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1147
_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:
 C00C(H00C)
2.b Secondary CH2 refined with riding coordinates:
 C00K(H00A,H00B)
2.c Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00H(H00H), C00M(H00M), C00O(H00O), C00Q(H00Q)
2.d Idealised Me refined as rotating group:
 C00S(H00D,H00E,H00G), C00T(H00I,H00J,H00K), C00U(H00L,H00N,H00P), C00V(H00R,
 H00S,H00T)
;
_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 0.5572(3) 0.57631(14) 0.66545(7) 0.0644(5) Uani 1 1 d . . . . .
F002 F 0.3457(4) 0.74263(14) 0.62972(9) 0.1073(7) Uani 1 1 d . . . . .
F003 F 0.1722(4) 0.67112(19) 0.68832(8) 0.1108(7) Uani 1 1 d . . . . .
F004 F 0.0672(3) 0.65651(19) 0.61198(10) 0.1161(8) Uani 1 1 d . . . . .
N005 N 0.2501(4) 0.47682(18) 0.65694(7) 0.0593(5) Uani 1 1 d . . . . .
O11 O 0.8561(4) 0.54066(18) 0.50634(9) 0.0891(7) Uani 1 1 d . . . . .
O007 O 0.2750(5) 0.6698(2) 0.48175(11) 0.1045(8) Uani 1 1 d . . . . .
O008 O 0.6851(4) 0.5020(2) 0.73509(9) 0.1009(8) Uani 1 1 d . . . . .
C009 C 0.5073(4) 0.42654(17) 0.57600(8) 0.0505(5) Uani 1 1 d . . . . .
N7 N 0.3794(6) 0.6291(2) 0.44884(11) 0.0883(8) Uani 1 1 d . . . . .
C00B C 0.3699(4) 0.56058(19) 0.63548(9) 0.0557(6) Uani 1 1 d . . . . .
C00C C 0.4299(4) 0.53679(17) 0.58064(8) 0.0524(5) Uani 1 1 d . . . . .
H00C H 0.2995 0.5425 0.5606 0.063 Uiso 1 1 calc R . . . .
C00D C 0.6640(5) 0.58406(19) 0.50881(11) 0.0658(7) Uani 1 1 d . . . . .
C00E C 0.5516(5) 0.5054(3) 0.70315(10) 0.0703(7) Uani 1 1 d . . . . .
C00F C 0.7043(5) 0.3951(2) 0.59321(10) 0.0617(6) Uani 1 1 d . . . . .
H00F H 0.7969 0.4423 0.6077 0.074 Uiso 1 1 calc R . . . .
N8 N 0.8980(7) 0.5097(2) 0.45634(14) 0.1063(12) Uani 1 1 d . . . . .
C00H C 0.3726(5) 0.3548(2) 0.55437(10) 0.0640(7) Uani 1 1 d . . . . .
H00H H 0.2401 0.3751 0.5424 0.077 Uiso 1 1 calc R . . . .
C00I C 0.3539(4) 0.4432(2) 0.69467(9) 0.0634(7) Uani 1 1 d . . . . .
C00J C 0.2379(5) 0.6590(3) 0.64109(13) 0.0785(9) Uani 1 1 d . . . . .
C00K C 0.5907(5) 0.6151(2) 0.55916(10) 0.0677(7) Uani 1 1 d . . . . .
H00A H 0.5240 0.6822 0.5572 0.081 Uiso 1 1 calc R . . . .
H00B H 0.7121 0.6204 0.5816 0.081 Uiso 1 1 calc R . . . .
C00L C 0.5794(6) 0.5836(2) 0.46197(11) 0.0727(8) Uani 1 1 d . . . . .
C00M C 0.7642(6) 0.2928(2) 0.58890(11) 0.0744(8) Uani 1 1 d . . . . .
H00M H 0.8974 0.2718 0.6002 0.089 Uiso 1 1 calc R . . . .
O10 O 0.3232(7) 0.6273(3) 0.40508(10) 0.1462(14) Uani 1 1 d . . . . .
C00O C 0.4344(6) 0.2527(2) 0.55044(12) 0.0816(9) Uani 1 1 d . . . . .
H00O H 0.3432 0.2051 0.5358 0.098 Uiso 1 1 calc R . . . .
C00P C 0.2921(5) 0.3526(3) 0.72664(11) 0.0848(10) Uani 1 1 d . . . . .
C00Q C 0.6267(7) 0.2222(2) 0.56787(12) 0.0820(9) Uani 1 1 d . . . . .
H00Q H 0.6663 0.1535 0.5657 0.098 Uiso 1 1 calc R . . . .
C00R C 0.7286(8) 0.5359(2) 0.43015(14) 0.0922(11) Uani 1 1 d . . . . .
C00S C 0.0964(7) 0.2999(4) 0.70476(17) 0.1182(16) Uani 1 1 d . . . . .
H00D H -0.0177 0.3486 0.7020 0.177 Uiso 1 1 calc GR . . . .
H00E H 0.0537 0.2447 0.7264 0.177 Uiso 1 1 calc GR . . . .
H00G H 0.1299 0.2731 0.6721 0.177 Uiso 1 1 calc GR . . . .
C00T C 0.4751(8) 0.2764(4) 0.7265(2) 0.145(2) Uani 1 1 d . . . . .
H00I H 0.5060 0.2563 0.6926 0.217 Uiso 1 1 calc GR . . . .
H00J H 0.4362 0.2170 0.7458 0.217 Uiso 1 1 calc GR . . . .
H00K H 0.5988 0.3078 0.7411 0.217 Uiso 1 1 calc GR . . . .
C00U C 0.7207(12) 0.5111(4) 0.37528(14) 0.139(2) Uani 1 1 d . . . . .
H00L H 0.8517 0.4789 0.3654 0.209 Uiso 1 1 calc GR . . . .
H00N H 0.7012 0.5731 0.3564 0.209 Uiso 1 1 calc GR . . . .
H00P H 0.6040 0.4653 0.3689 0.209 Uiso 1 1 calc GR . . . .
C00V C 0.2434(11) 0.3902(6) 0.77943(13) 0.168(3) Uani 1 1 d . . . . .
H00R H 0.3602 0.4309 0.7915 0.252 Uiso 1 1 calc GR . . . .
H00S H 0.2230 0.3324 0.8013 0.252 Uiso 1 1 calc GR . . . .
H00T H 0.1163 0.4311 0.7789 0.252 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 1.436(3) . ?
O001 C00E 1.365(4) . ?
F002 C00J 1.318(4) . ?
F003 C00J 1.332(4) . ?
F004 C00J 1.323(4) . ?
N005 C00B 1.443(3) . ?
N005 C00I 1.275(3) . ?
O11 C00D 1.334(4) . ?
O11 N8 1.416(4) . ?
O007 N7 1.216(4) . ?
O008 C00E 1.195(3) . ?
C009 C00C 1.522(3) . ?
C009 C00F 1.382(4) . ?
C009 C00H 1.386(3) . ?
N7 C00L 1.432(5) . ?
N7 O10 1.217(4) . ?
C00B C00C 1.539(3) . ?
C00B C00J 1.534(4) . ?
C00C H00C 0.9800 . ?
C00C C00K 1.545(4) . ?
C00D C00K 1.474(4) . ?
C00D C00L 1.356(4) . ?
C00E C00I 1.499(4) . ?
C00F H00F 0.9300 . ?
C00F C00M 1.390(4) . ?
N8 C00R 1.317(5) . ?
C00H H00H 0.9300 . ?
C00H C00O 1.390(4) . ?
C00I C00P 1.507(4) . ?
C00K H00A 0.9700 . ?
C00K H00B 0.9700 . ?
C00L C00R 1.408(5) . ?
C00M H00M 0.9300 . ?
C00M C00Q 1.380(5) . ?
C00O H00O 0.9300 . ?
C00O C00Q 1.353(5) . ?
C00P C00S 1.523(5) . ?
C00P C00T 1.519(6) . ?
C00P C00V 1.519(5) . ?
C00Q H00Q 0.9300 . ?
C00R C00U 1.497(5) . ?
C00S H00D 0.9600 . ?
C00S H00E 0.9600 . ?
C00S H00G 0.9600 . ?
C00T H00I 0.9600 . ?
C00T H00J 0.9600 . ?
C00T H00K 0.9600 . ?
C00U H00L 0.9600 . ?
C00U H00N 0.9600 . ?
C00U H00P 0.9600 . ?
C00V H00R 0.9600 . ?
C00V H00S 0.9600 . ?
C00V H00T 0.9600 . ?

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
C00E O001 C00B 106.9(2) . . ?
C00I N005 C00B 107.8(2) . . ?
C00D O11 N8 109.6(3) . . ?
C00F C009 C00C 122.6(2) . . ?
C00F C009 C00H 118.9(2) . . ?
C00H C009 C00C 118.4(2) . . ?
O007 N7 C00L 118.5(3) . . ?
O007 N7 O10 122.8(4) . . ?
O10 N7 C00L 118.7(4) . . ?
O001 C00B N005 108.4(2) . . ?
O001 C00B C00C 110.8(2) . . ?
O001 C00B C00J 105.6(2) . . ?
N005 C00B C00C 110.54(19) . . ?
N005 C00B C00J 108.2(2) . . ?
C00J C00B C00C 113.1(2) . . ?
C009 C00C C00B 110.20(18) . . ?
C009 C00C H00C 107.1 . . ?
C009 C00C C00K 112.7(2) . . ?
C00B C00C H00C 107.1 . . ?
C00B C00C C00K 112.2(2) . . ?
C00K C00C H00C 107.1 . . ?
O11 C00D C00K 116.4(3) . . ?
O11 C00D C00L 107.9(3) . . ?
C00L C00D C00K 135.6(3) . . ?
O001 C00E C00I 106.1(2) . . ?
O008 C00E O001 122.0(3) . . ?
O008 C00E C00I 131.9(3) . . ?
C009 C00F H00F 120.0 . . ?
C009 C00F C00M 120.0(3) . . ?
C00M C00F H00F 120.0 . . ?
C00R N8 O11 105.9(3) . . ?
C009 C00H H00H 119.8 . . ?
C009 C00H C00O 120.5(3) . . ?
C00O C00H H00H 119.8 . . ?
N005 C00I C00E 110.9(3) . . ?
N005 C00I C00P 125.6(3) . . ?
C00E C00I C00P 123.5(2) . . ?
F002 C00J F003 106.1(3) . . ?
F002 C00J F004 107.6(3) . . ?
F002 C00J C00B 113.0(3) . . ?
F003 C00J C00B 111.0(3) . . ?
F004 C00J F003 107.8(3) . . ?
F004 C00J C00B 111.1(2) . . ?
C00C C00K H00A 109.4 . . ?
C00C C00K H00B 109.4 . . ?
C00D C00K C00C 111.0(2) . . ?
C00D C00K H00A 109.4 . . ?
C00D C00K H00B 109.4 . . ?
H00A C00K H00B 108.0 . . ?
C00D C00L N7 124.5(3) . . ?
C00D C00L C00R 107.1(3) . . ?
C00R C00L N7 128.3(3) . . ?
C00F C00M H00M 119.9 . . ?
C00Q C00M C00F 120.2(3) . . ?
C00Q C00M H00M 119.9 . . ?
C00H C00O H00O 119.9 . . ?
C00Q C00O C00H 120.3(3) . . ?
C00Q C00O H00O 119.9 . . ?
C00I C00P C00S 110.2(3) . . ?
C00I C00P C00T 108.4(3) . . ?
C00I C00P C00V 108.7(4) . . ?
C00T C00P C00S 108.4(4) . . ?
C00T C00P C00V 111.4(4) . . ?
C00V C00P C00S 109.7(4) . . ?
C00M C00Q H00Q 119.9 . . ?
C00O C00Q C00M 120.1(3) . . ?
C00O C00Q H00Q 119.9 . . ?
N8 C00R C00L 109.5(3) . . ?
N8 C00R C00U 119.2(4) . . ?
C00L C00R C00U 131.3(5) . . ?
C00P C00S H00D 109.5 . . ?
C00P C00S H00E 109.5 . . ?
C00P C00S H00G 109.5 . . ?
H00D C00S H00E 109.5 . . ?
H00D C00S H00G 109.5 . . ?
H00E C00S H00G 109.5 . . ?
C00P C00T H00I 109.5 . . ?
C00P C00T H00J 109.5 . . ?
C00P C00T H00K 109.5 . . ?
H00I C00T H00J 109.5 . . ?
H00I C00T H00K 109.5 . . ?
H00J C00T H00K 109.5 . . ?
C00R C00U H00L 109.5 . . ?
C00R C00U H00N 109.5 . . ?
C00R C00U H00P 109.5 . . ?
H00L C00U H00N 109.5 . . ?
H00L C00U H00P 109.5 . . ?
H00N C00U H00P 109.5 . . ?
C00P C00V H00R 109.5 . . ?
C00P C00V H00S 109.5 . . ?
C00P C00V H00T 109.5 . . ?
H00R C00V H00S 109.5 . . ?
H00R C00V H00T 109.5 . . ?
H00S C00V H00T 109.5 . . ?

_olex2_date_sample_data_collection 2019-05-15
_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 6.599
_oxdiff_exptl_absorpt_empirical_full_min 0.420
####################################################################### 
# 
# 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_lly-20190614
_database_code_depnum_ccdc_archive 'CCDC 1977595'
loop_
_audit_author_name
_audit_author_address
'zhu bo'
;henan normal university
China
;
_audit_update_record             
;
2020-01-14 deposited with the CCDC.	2020-04-16 downloaded from the CCDC.
;
_audit_creation_date             2019-06-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H20 F3 N3 O5'
_chemical_formula_sum            'C20 H20 F3 N3 O5'
_chemical_formula_weight         439.39
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 N1 F1'
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      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                   6.28240(10)
_cell_length_b                   13.0237(2)
_cell_length_c                   26.6436(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2179.98(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19599
_cell_measurement_temperature    298.6(4)
_cell_measurement_theta_max      72.2890
_cell_measurement_theta_min      4.9160
_shelx_estimated_absorpt_T_max   0.891
_shelx_estimated_absorpt_T_min   0.744
_exptl_absorpt_coefficient_mu    0.981
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.42a (Rigaku Oxford Diffraction, 2019)
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    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0092
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            45410
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.436
_diffrn_reflns_theta_min         3.778
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.6(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6296
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_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  ω    -82.00  19.00   1.00    1.00    --  -40.52 100.00  94.00  101
  2  ω    101.00 178.00   1.00    1.00    --  103.55 100.00  94.00   77
  3  ω     71.00 178.00   1.00    1.00    --  103.55  25.00 -80.00  107
  4  ω     29.00 114.00   1.00    1.00    --  103.55-119.00 -93.00   85
  5  ω   -116.00 -51.00   1.00    1.00    --  -40.52-157.00 111.00   65
  6  ω   -113.00 -12.00   1.00    1.00    --  -40.52 -57.00-180.00  101
  7  ω     16.00 115.00   1.00    1.00    --   40.52  38.00-180.00   99
  8  ω    100.00 178.00   1.00    1.00    --  103.55 111.00 -60.00   78
  9  ω     57.00 150.00   1.00    1.00    --  103.55 178.00 -60.00   93
 10  ω    100.00 178.00   1.00    1.00    --  103.55 111.00 120.00   78
 11  ω     21.00 109.00   1.00    1.00    --  103.55 -94.00 -60.00   88
 12  ω   -117.00  -8.00   1.00    1.00    --  -40.52 -77.00 120.00  109
 13  ω   -113.00 -12.00   1.00    1.00    --  -40.52 -57.00 -90.00  101
 14  ω   -113.00 -12.00   1.00    1.00    --  -40.52 -57.00   0.00  101
 15  ω     27.00 112.00   1.00    1.00    --  103.55-111.00 120.00   85
 16  ω     75.00 178.00   1.00    1.00    --  103.55  30.00  60.00  103
 17  ω     74.00 176.00   1.00    1.00    --  103.55  61.00 -30.00  102
 18  ω     71.00 178.00   1.00    1.00    --  103.55  77.00 -90.00  107
 19  ω     74.00 176.00   1.00    1.00    --  103.55  61.00 120.00  102
 20  ω     71.00 178.00   1.00    1.00    --  103.55  77.00-180.00  107
 21  ω   -117.00  -8.00   1.00    1.00    --  -40.52 -77.00   0.00  109
 22  ω   -117.00  -8.00   1.00    1.00    --  -40.52 -77.00 -90.00  109
 23  ω     23.00  97.00   1.00    1.00    --   40.52-125.00  30.00   74
 24  ω     74.00 176.00   1.00    1.00    --  103.55  61.00   0.00  102
 25  ω     74.00 176.00   1.00    1.00    --  103.55  61.00 150.00  102
 26  ω     71.00 178.00   1.00    1.00    --  103.55  77.00-150.00  107
 27  ω     71.00 178.00   1.00    1.00    --  103.55  77.00-120.00  107
 28  ω     71.00 178.00   1.00    1.00    --  103.55  77.00  30.00  107
 29  ω     71.00 178.00   1.00    1.00    --  103.55  77.00  60.00  107
 30  ω      1.00  81.00   1.00    1.00    --   40.52 -99.00 -30.00   80
 31  ω      8.00 117.00   1.00    1.00    --   40.52  77.00-150.00  109
 32  ω     16.00 115.00   1.00    1.00    --   40.52  38.00 120.00   99
 33  ω     71.00 178.00   1.00    1.00    --  103.55  77.00  90.00  107
 34  ω     74.00 176.00   1.00    1.00    --  103.55  61.00 -60.00  102
 35  ω     74.00 101.00   1.00    1.00    --  103.55  61.00-180.00   27
 36  ω     27.00 112.00   1.00    1.00    --  103.55-111.00  60.00   85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0763831000
_diffrn_orient_matrix_UB_12      -0.0835832000
_diffrn_orient_matrix_UB_13      0.0367398000
_diffrn_orient_matrix_UB_21      0.0232948000
_diffrn_orient_matrix_UB_22      -0.0759481000
_diffrn_orient_matrix_UB_23      -0.0439985000
_diffrn_orient_matrix_UB_31      0.2318133000
_diffrn_orient_matrix_UB_32      0.0351550000
_diffrn_orient_matrix_UB_33      -0.0076909000
_diffrn_oxdiff_digest_frames     
;
01eff7fb8c25cae8c3d94158cff7ac7deb000311dfc
;
_diffrn_oxdiff_digest_hkl        
;
018adf093daa1759dcc0468cb66a3b5471eb76
;
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.723
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                4000
_reflns_number_total             4288
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_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         0.141
_refine_diff_density_min         -0.158
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details 
;
 Flack x determined using 1582 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4288
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.055
_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)+(0.0581P)²+0.2175P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1071
_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:
 C00A(H00A)
2.b Secondary CH2 refined with riding coordinates:
 C00G(H00C,H00D)
2.c Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00I(H00I), C00K(H00K), C00P(H00P), C00Q(H00Q)
2.d Idealised Me refined as rotating group:
 C00S(H00E,H00F,H00G), C00T(H00H,H00J,H00L), C00U(H00M,H00N,H00O), C00V(H00R,
 H00S,H00T)
;
_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 0.5568(3) 0.42370(13) 0.66547(6) 0.0667(4) Uani 1 1 d . . . . .
F002 F 0.3450(4) 0.25757(13) 0.62969(8) 0.1093(6) Uani 1 1 d . . . . .
N003 N 0.2503(3) 0.52333(16) 0.65695(6) 0.0613(5) Uani 1 1 d . . . . .
F004 F 0.1718(4) 0.32874(17) 0.68816(7) 0.1130(7) Uani 1 1 d . . . . .
F005 F 0.0668(3) 0.34350(18) 0.61213(9) 0.1182(8) Uani 1 1 d . . . . .
O006 O 0.8550(4) 0.45934(16) 0.50638(8) 0.0908(6) Uani 1 1 d . . . . .
C007 C 0.5069(3) 0.57346(15) 0.57602(7) 0.0527(4) Uani 1 1 d . . . . .
O008 O 0.6848(4) 0.4978(2) 0.73505(8) 0.1036(7) Uani 1 1 d . . . . .
O009 O 0.2745(5) 0.3300(2) 0.48185(10) 0.1070(7) Uani 1 1 d . . . . .
C00A C 0.4298(4) 0.46317(15) 0.58068(7) 0.0543(5) Uani 1 1 d . . . . .
H00A H 0.299433 0.457393 0.560677 0.065 Uiso 1 1 calc R . . . .
C00B C 0.7039(4) 0.60493(18) 0.59319(8) 0.0641(6) Uani 1 1 d . . . . .
H00B H 0.796509 0.557593 0.607561 0.077 Uiso 1 1 calc R . . . .
N00C N 0.3782(5) 0.3705(2) 0.44892(10) 0.0912(7) Uani 1 1 d . . . . .
C00D C 0.6641(5) 0.41590(17) 0.50879(10) 0.0683(6) Uani 1 1 d . . . . .
C00E C 0.3536(4) 0.5567(2) 0.69467(8) 0.0649(6) Uani 1 1 d . . . . .
C00F C 0.3694(3) 0.43947(17) 0.63546(8) 0.0580(5) Uani 1 1 d . . . . .
C00G C 0.5906(4) 0.38478(18) 0.55921(9) 0.0697(6) Uani 1 1 d . . . . .
H00C H 0.711954 0.379561 0.581582 0.084 Uiso 1 1 calc R . . . .
H00D H 0.523972 0.317723 0.557234 0.084 Uiso 1 1 calc R . . . .
N00H N 0.8969(6) 0.4903(2) 0.45645(12) 0.1082(10) Uani 1 1 d . . . . .
C00I C 0.3725(4) 0.64514(18) 0.55433(9) 0.0662(6) Uani 1 1 d . . . . .
H00I H 0.240035 0.624836 0.542331 0.079 Uiso 1 1 calc R . . . .
C00J C 0.5520(4) 0.4944(2) 0.70305(9) 0.0722(7) Uani 1 1 d . . . . .
C00K C 0.7638(5) 0.7073(2) 0.58896(9) 0.0769(7) Uani 1 1 d . . . . .
H00K H 0.896601 0.728262 0.600482 0.092 Uiso 1 1 calc R . . . .
C00L C 0.2367(5) 0.3410(2) 0.64118(12) 0.0816(8) Uani 1 1 d . . . . .
C00M C 0.5784(5) 0.41626(18) 0.46207(10) 0.0747(7) Uani 1 1 d . . . . .
O00N O 0.3223(6) 0.3727(3) 0.40512(9) 0.1468(12) Uani 1 1 d . . . . .
C00O C 0.7277(7) 0.4640(2) 0.43018(12) 0.0951(10) Uani 1 1 d . . . . .
C00P C 0.6270(6) 0.7778(2) 0.56775(10) 0.0847(8) Uani 1 1 d . . . . .
H00P H 0.666981 0.846391 0.565368 0.102 Uiso 1 1 calc R . . . .
C00Q C 0.4346(6) 0.7473(2) 0.55039(11) 0.0837(8) Uani 1 1 d . . . . .
H00Q H 0.343416 0.794893 0.535740 0.100 Uiso 1 1 calc R . . . .
C00R C 0.2921(5) 0.6472(3) 0.72658(9) 0.0872(9) Uani 1 1 d . . . . .
C00S C 0.4758(7) 0.7235(4) 0.7264(2) 0.1454(19) Uani 1 1 d . . . . .
H00E H 0.598246 0.692685 0.741842 0.218 Uiso 1 1 calc GR . . . .
H00F H 0.435703 0.783806 0.744869 0.218 Uiso 1 1 calc GR . . . .
H00G H 0.509275 0.742122 0.692467 0.218 Uiso 1 1 calc GR . . . .
C00T C 0.0964(6) 0.7003(4) 0.70469(15) 0.1201(14) Uani 1 1 d . . . . .
H00H H 0.129226 0.726047 0.671827 0.180 Uiso 1 1 calc GR . . . .
H00J H 0.055413 0.756301 0.726052 0.180 Uiso 1 1 calc GR . . . .
H00L H -0.018629 0.652003 0.702430 0.180 Uiso 1 1 calc GR . . . .
C00U C 0.7197(11) 0.4891(3) 0.37539(13) 0.143(2) Uani 1 1 d . . . . .
H00M H 0.849963 0.522047 0.365624 0.214 Uiso 1 1 calc GR . . . .
H00N H 0.602157 0.534394 0.368995 0.214 Uiso 1 1 calc GR . . . .
H00O H 0.701736 0.427059 0.356427 0.214 Uiso 1 1 calc GR . . . .
C00V C 0.2437(10) 0.6099(5) 0.77934(12) 0.170(2) Uani 1 1 d . . . . .
H00R H 0.114100 0.570840 0.779095 0.255 Uiso 1 1 calc GR . . . .
H00S H 0.227976 0.667827 0.801309 0.255 Uiso 1 1 calc GR . . . .
H00T H 0.358389 0.567403 0.790978 0.255 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 C00F 1.438(2) . ?
O001 C00J 1.360(3) . ?
F002 C00L 1.317(4) . ?
N003 C00E 1.273(3) . ?
N003 C00F 1.443(3) . ?
F004 C00L 1.326(4) . ?
F005 C00L 1.319(3) . ?
O006 C00D 1.328(4) . ?
O006 N00H 1.415(4) . ?
C007 C00A 1.521(3) . ?
C007 C00B 1.382(3) . ?
C007 C00I 1.385(3) . ?
O008 C00J 1.194(3) . ?
O009 N00C 1.213(4) . ?
C00A H00A 0.9800 . ?
C00A C00F 1.539(3) . ?
C00A C00G 1.546(3) . ?
C00B H00B 0.9300 . ?
C00B C00K 1.389(3) . ?
N00C C00M 1.435(4) . ?
N00C O00N 1.219(3) . ?
C00D C00G 1.477(4) . ?
C00D C00M 1.356(4) . ?
C00E C00J 1.505(4) . ?
C00E C00R 1.504(4) . ?
C00F C00L 1.538(3) . ?
C00G H00C 0.9700 . ?
C00G H00D 0.9700 . ?
N00H C00O 1.318(5) . ?
C00I H00I 0.9300 . ?
C00I C00Q 1.390(4) . ?
C00K H00K 0.9300 . ?
C00K C00P 1.379(4) . ?
C00M C00O 1.410(4) . ?
C00O C00U 1.497(5) . ?
C00P H00P 0.9300 . ?
C00P C00Q 1.354(5) . ?
C00Q H00Q 0.9300 . ?
C00R C00S 1.523(6) . ?
C00R C00T 1.527(5) . ?
C00R C00V 1.518(5) . ?
C00S H00E 0.9600 . ?
C00S H00F 0.9600 . ?
C00S H00G 0.9600 . ?
C00T H00H 0.9600 . ?
C00T H00J 0.9600 . ?
C00T H00L 0.9600 . ?
C00U H00M 0.9600 . ?
C00U H00N 0.9600 . ?
C00U H00O 0.9600 . ?
C00V H00R 0.9600 . ?
C00V H00S 0.9600 . ?
C00V H00T 0.9600 . ?

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
C00J O001 C00F 107.14(19) . . ?
C00E N003 C00F 107.91(19) . . ?
C00D O006 N00H 109.6(3) . . ?
C00B C007 C00A 122.56(18) . . ?
C00B C007 C00I 119.0(2) . . ?
C00I C007 C00A 118.5(2) . . ?
C007 C00A H00A 107.1 . . ?
C007 C00A C00F 110.19(16) . . ?
C007 C00A C00G 112.67(19) . . ?
C00F C00A H00A 107.1 . . ?
C00F C00A C00G 112.30(17) . . ?
C00G C00A H00A 107.1 . . ?
C007 C00B H00B 120.0 . . ?
C007 C00B C00K 120.0(2) . . ?
C00K C00B H00B 120.0 . . ?
O009 N00C C00M 118.3(3) . . ?
O009 N00C O00N 123.2(3) . . ?
O00N N00C C00M 118.4(3) . . ?
O006 C00D C00G 116.3(2) . . ?
O006 C00D C00M 108.2(2) . . ?
C00M C00D C00G 135.4(3) . . ?
N003 C00E C00J 110.8(2) . . ?
N003 C00E C00R 125.7(2) . . ?
C00R C00E C00J 123.5(2) . . ?
O001 C00F N003 108.20(17) . . ?
O001 C00F C00A 110.74(18) . . ?
O001 C00F C00L 105.64(18) . . ?
N003 C00F C00A 110.63(17) . . ?
N003 C00F C00L 108.1(2) . . ?
C00L C00F C00A 113.3(2) . . ?
C00A C00G H00C 109.4 . . ?
C00A C00G H00D 109.4 . . ?
C00D C00G C00A 111.07(18) . . ?
C00D C00G H00C 109.4 . . ?
C00D C00G H00D 109.4 . . ?
H00C C00G H00D 108.0 . . ?
C00O N00H O006 106.0(3) . . ?
C007 C00I H00I 119.8 . . ?
C007 C00I C00Q 120.4(3) . . ?
C00Q C00I H00I 119.8 . . ?
O001 C00J C00E 105.92(19) . . ?
O008 C00J O001 122.4(3) . . ?
O008 C00J C00E 131.6(3) . . ?
C00B C00K H00K 119.9 . . ?
C00P C00K C00B 120.2(3) . . ?
C00P C00K H00K 119.9 . . ?
F002 C00L F004 106.2(2) . . ?
F002 C00L F005 107.6(3) . . ?
F002 C00L C00F 112.6(2) . . ?
F004 C00L C00F 111.1(2) . . ?
F005 C00L F004 107.9(3) . . ?
F005 C00L C00F 111.1(2) . . ?
C00D C00M N00C 124.8(3) . . ?
C00D C00M C00O 106.9(3) . . ?
C00O C00M N00C 128.3(3) . . ?
N00H C00O C00M 109.4(3) . . ?
N00H C00O C00U 119.2(4) . . ?
C00M C00O C00U 131.4(5) . . ?
C00K C00P H00P 120.0 . . ?
C00Q C00P C00K 120.0(3) . . ?
C00Q C00P H00P 120.0 . . ?
C00I C00Q H00Q 119.8 . . ?
C00P C00Q C00I 120.4(3) . . ?
C00P C00Q H00Q 119.8 . . ?
C00E C00R C00S 108.4(2) . . ?
C00E C00R C00T 110.2(2) . . ?
C00E C00R C00V 108.9(3) . . ?
C00S C00R C00T 108.3(4) . . ?
C00V C00R C00S 111.3(4) . . ?
C00V C00R C00T 109.7(4) . . ?
C00R C00S H00E 109.5 . . ?
C00R C00S H00F 109.5 . . ?
C00R C00S H00G 109.5 . . ?
H00E C00S H00F 109.5 . . ?
H00E C00S H00G 109.5 . . ?
H00F C00S H00G 109.5 . . ?
C00R C00T H00H 109.5 . . ?
C00R C00T H00J 109.5 . . ?
C00R C00T H00L 109.5 . . ?
H00H C00T H00J 109.5 . . ?
H00H C00T H00L 109.5 . . ?
H00J C00T H00L 109.5 . . ?
C00O C00U H00M 109.5 . . ?
C00O C00U H00N 109.5 . . ?
C00O C00U H00O 109.5 . . ?
H00M C00U H00N 109.5 . . ?
H00M C00U H00O 109.5 . . ?
H00N C00U H00O 109.5 . . ?
C00R C00V H00R 109.5 . . ?
C00R C00V H00S 109.5 . . ?
C00R C00V H00T 109.5 . . ?
H00R C00V H00S 109.5 . . ?
H00R C00V H00T 109.5 . . ?
H00S C00V H00T 109.5 . . ?

_olex2_date_sample_data_collection 2019-06-14
_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 1.508
_oxdiff_exptl_absorpt_empirical_full_min 0.448
