# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_3s
_database_code_depnum_ccdc_archive 'CCDC 1891172'
loop_
_audit_author_name
_audit_author_address
'Ying-Chun Chen'
;Sichuan University
China
;
_audit_update_record             
;
2019-01-16 deposited with the CCDC.	2019-02-14 downloaded from the CCDC.
;
_audit_creation_date             2018-06-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H23 F N2 O5'
_chemical_formula_sum            'C25 H23 F N2 O5'
_chemical_formula_weight         450.45
_chemical_absolute_configuration ad
_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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   18.2786(4)
_cell_length_b                   18.2786(4)
_cell_length_c                   13.4615(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4497.6(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6617
_cell_measurement_temperature    295.4(8)
_cell_measurement_theta_max      72.0620
_cell_measurement_theta_min      4.0510
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21241
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.070
_diffrn_reflns_theta_min         3.419
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.4(8)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  29.00   1.00    3.10    --  -36.42  19.00-150.00   94
  2  ω    -55.00 -29.00   1.00    3.10    --  -36.42  77.00-180.00   26
  3  ω     22.00  48.00   1.00    3.10    --   36.42  38.00 150.00   26
  4  ω     40.00  66.00   1.00    3.10    --   36.42  19.00-120.00   26
  5  ω     10.00  62.00   1.00    3.10    --   36.42  77.00-150.00   52
  6  ω     10.00  39.00   1.00    3.10    --   36.42  77.00  90.00   29
  7  ω     76.00 101.00   1.00    3.10    --   36.42  38.00 150.00   25
  8  ω     44.00  70.00   1.00    3.10    --   36.42  19.00-150.00   26
  9  ω     36.00  88.00   1.00    3.10    --   36.42-128.00 138.00   52
 10  ω     31.00  63.00   1.00    3.10    --   36.42  57.00 150.00   32
 11  ω     29.00  54.00   1.00    3.10    --   36.42  38.00   0.00   25
 12  ω     10.00  40.00   1.00    3.10    --   36.42  19.00-150.00   30
 13  ω     20.00  64.00   1.00    3.10    --   36.42  57.00 120.00   44
 14  ω    150.00 175.00   1.00   12.41    --  108.71  77.00  90.00   25
 15  ω     91.00 117.00   1.00   12.41    --  108.71  45.00  90.00   26
 16  ω     82.00 108.00   1.00   12.41    --  108.71  77.00  90.00   26
 17  ω     87.00 113.00   1.00   12.41    --  108.71  30.00 150.00   26
 18  ω     92.00 117.00   1.00   12.41    --  108.71  61.00  60.00   25
 19  ω    131.00 157.00   1.00   12.41    --  108.71  77.00 150.00   26
 20  ω    100.00 171.00   1.00   12.41    --  108.71 111.00-150.00   71
 21  ω    151.00 176.00   1.00   12.41    --  108.71  77.00-180.00   25
 22  ω     82.00 108.00   1.00   12.41    --  108.71  77.00 150.00   26
 23  ω     83.00 110.00   1.00   12.41    --  108.71  77.00-180.00   27
 24  ω     96.00 122.00   1.00   12.41    --  108.71  45.00 150.00   26
 25  ω     82.00 108.00   1.00   12.41    --  108.71  77.00  30.00   26
 26  ω     75.00 111.00   1.00   12.41    --  108.71-111.00-180.00   36
 27  ω     82.00 108.00   1.00   12.41    --  108.71  77.00  60.00   26
 28  ω     87.00 113.00   1.00   12.41    --  108.71  30.00-180.00   26
 29  ω     39.00  87.00   1.00   12.41    --  108.71-111.00 -30.00   48
 30  ω     91.00 117.00   1.00   12.41    --  108.71  61.00 120.00   26
 31  ω     91.00 117.00   1.00   12.41    --  108.71  61.00  90.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0839907000
_diffrn_orient_matrix_UB_12      -0.0057607000
_diffrn_orient_matrix_UB_13      -0.0056268000
_diffrn_orient_matrix_UB_21      0.0054845000
_diffrn_orient_matrix_UB_22      -0.0838678000
_diffrn_orient_matrix_UB_23      0.0082191000
_diffrn_orient_matrix_UB_31      -0.0044816000
_diffrn_orient_matrix_UB_32      0.0057438000
_diffrn_orient_matrix_UB_33      0.1140270000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.724
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.967
_reflns_number_gt                3936
_reflns_number_total             4402
_reflns_odcompleteness_completeness 99.49
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         0.175
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 1528 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4402
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0515
_refine_ls_restrained_S_all      1.050
_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)+(0.1030P)²+0.1432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1457
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00F(H00F), C00I(H00I), C00J(H00J)
2.b Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00O(H00O), C00S(H00S), C00T(H00T), C00V(H00V), C00W(H00W)
2.c Idealised Me refined as rotating group:
 C00P(H00A,H00B,H00C), C00R(H00G,H00H,H00K), C00U(H00M,H00N,H00P), C00X(H00Q,
 H00R,H00U)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.55030(12) 0.67927(11) 0.57847(16) 0.0612(5) Uani 1 1 d . . . . .
O002 O 0.51749(12) 0.93539(11) 0.45284(19) 0.0705(6) Uani 1 1 d . . . . .
O003 O 0.43928(13) 0.74291(12) 0.29003(15) 0.0664(5) Uani 1 1 d . . . . .
O004 O 0.55900(17) 0.79723(14) 0.62560(19) 0.0837(8) Uani 1 1 d . . . . .
N005 N 0.41962(13) 0.89748(14) 0.5461(2) 0.0626(6) Uani 1 1 d . . . . .
F006 F 0.4951(2) 0.61116(19) -0.0036(2) 0.1256(11) Uani 1 1 d . . . . .
O007 O 0.64733(17) 0.87853(19) 0.2742(3) 0.1012(10) Uani 1 1 d . . . . .
C008 C 0.47446(14) 0.88883(15) 0.4789(2) 0.0564(6) Uani 1 1 d . . . . .
C009 C 0.47588(18) 0.73119(17) 0.2040(2) 0.0612(7) Uani 1 1 d . . . . .
C00A C 0.55204(18) 0.75054(16) 0.5635(2) 0.0596(6) Uani 1 1 d . . . . .
C00B C 0.60877(16) 0.80471(15) 0.4080(2) 0.0592(7) Uani 1 1 d . . . . .
C00C C 0.47093(15) 0.81074(14) 0.4370(2) 0.0534(6) Uani 1 1 d . . . . .
N00D N 0.32323(18) 0.8262(2) 0.6171(2) 0.0837(9) Uani 1 1 d . . . . .
C00E C 0.37898(17) 0.83308(19) 0.5559(2) 0.0633(7) Uani 1 1 d . . . . .
C00F C 0.54238(16) 0.76729(14) 0.4538(2) 0.0555(6) Uani 1 1 d . . . . .
H00F H 0.5366 0.7203 0.4197 0.067 Uiso 1 1 calc R . . . .
C00G C 0.52553(19) 0.78524(17) 0.1810(2) 0.0632(7) Uani 1 1 d . . . . .
C00H C 0.40634(16) 0.77950(16) 0.4926(2) 0.0582(6) Uani 1 1 d . . . . .
C00I C 0.45816(16) 0.81622(15) 0.3248(2) 0.0575(6) Uani 1 1 d . . . . .
H00I H 0.4167 0.8490 0.3125 0.069 Uiso 1 1 calc R . . . .
C00J C 0.52406(17) 0.84194(15) 0.2624(2) 0.0616(7) Uani 1 1 d . . . . .
H00J H 0.5130 0.8899 0.2334 0.074 Uiso 1 1 calc R . . . .
C00K C 0.59841(18) 0.84517(17) 0.3132(3) 0.0677(8) Uani 1 1 d . . . . .
C00L C 0.4647(2) 0.6708(2) 0.1434(2) 0.0732(9) Uani 1 1 d . . . . .
H00L H 0.4315 0.6342 0.1594 0.088 Uiso 1 1 calc R . . . .
C00M C 0.5528(2) 0.6461(2) 0.6792(3) 0.0696(8) Uani 1 1 d . . . . .
C00N C 0.5054(3) 0.6688(3) 0.0591(3) 0.0913(13) Uani 1 1 d . . . . .
C00O C 0.3731(2) 0.7127(2) 0.4925(3) 0.0735(9) Uani 1 1 d . . . . .
H00O H 0.3897 0.6750 0.4520 0.088 Uiso 1 1 calc R . . . .
C00P C 0.4036(2) 0.9663(2) 0.5958(3) 0.0867(11) Uani 1 1 d . . . . .
H00A H 0.4459 0.9973 0.5933 0.130 Uiso 1 1 calc GR . . . .
H00B H 0.3908 0.9570 0.6638 0.130 Uiso 1 1 calc GR . . . .
H00C H 0.3634 0.9900 0.5629 0.130 Uiso 1 1 calc GR . . . .
C00Q C 0.6751(2) 0.8014(2) 0.4455(4) 0.0775(10) Uani 1 1 d . . . . .
C00R C 0.6251(2) 0.6647(3) 0.7272(3) 0.0881(12) Uani 1 1 d . . . . .
H00G H 0.6643 0.6528 0.6825 0.132 Uiso 1 1 calc GR . . . .
H00H H 0.6305 0.6371 0.7874 0.132 Uiso 1 1 calc GR . . . .
H00K H 0.6265 0.7160 0.7423 0.132 Uiso 1 1 calc GR . . . .
C00S C 0.3132(2) 0.7030(3) 0.5553(3) 0.0876(11) Uani 1 1 d . . . . .
H00S H 0.2885 0.6586 0.5570 0.105 Uiso 1 1 calc R . . . .
C00T C 0.2912(2) 0.7597(3) 0.6143(3) 0.0926(12) Uani 1 1 d . . . . .
H00T H 0.2512 0.7519 0.6556 0.111 Uiso 1 1 calc R . . . .
C00U C 0.5482(3) 0.5656(2) 0.6556(3) 0.0875(11) Uani 1 1 d . . . . .
H00M H 0.5018 0.5551 0.6253 0.131 Uiso 1 1 calc GR . . . .
H00N H 0.5529 0.5378 0.7158 0.131 Uiso 1 1 calc GR . . . .
H00P H 0.5869 0.5526 0.6108 0.131 Uiso 1 1 calc GR . . . .
C00V C 0.5666(2) 0.7801(3) 0.0945(3) 0.0834(10) Uani 1 1 d . . . . .
H00V H 0.6008 0.8159 0.0787 0.100 Uiso 1 1 calc R . . . .
C00W C 0.5561(3) 0.7217(3) 0.0329(3) 0.0971(13) Uani 1 1 d . . . . .
H00W H 0.5827 0.7175 -0.0257 0.117 Uiso 1 1 calc R . . . .
C00X C 0.4882(3) 0.6732(4) 0.7386(4) 0.1055(16) Uani 1 1 d . . . . .
H00Q H 0.4923 0.7251 0.7480 0.158 Uiso 1 1 calc GR . . . .
H00R H 0.4875 0.6493 0.8021 0.158 Uiso 1 1 calc GR . . . .
H00U H 0.4438 0.6624 0.7035 0.158 Uiso 1 1 calc GR . . . .
H00D H 0.682(2) 0.779(2) 0.507(3) 0.069(10) Uiso 1 1 d . . . . .
H00E H 0.721(4) 0.823(3) 0.408(5) 0.13(2) Uiso 1 1 d . . . . .


_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 C00A 1.319(4) . ?
O001 C00M 1.485(4) . ?
O002 C008 1.211(4) . ?
O003 C009 1.355(4) . ?
O003 C00I 1.461(3) . ?
O004 C00A 1.201(4) . ?
N005 C008 1.360(4) . ?
N005 C00E 1.398(4) . ?
N005 C00P 1.454(4) . ?
F006 C00N 1.363(5) . ?
O007 C00K 1.203(4) . ?
C008 C00C 1.536(4) . ?
C009 C00G 1.377(5) . ?
C009 C00L 1.387(5) . ?
C00A C00F 1.519(4) . ?
C00B C00F 1.523(4) . ?
C00B C00K 1.487(5) . ?
C00B C00Q 1.315(5) . ?
C00C C00F 1.545(4) . ?
C00C C00H 1.510(4) . ?
C00C C00I 1.531(4) . ?
N00D C00E 1.316(5) . ?
N00D C00T 1.349(6) . ?
C00E C00H 1.391(4) . ?
C00F H00F 0.9800 . ?
C00G C00J 1.508(5) . ?
C00G C00V 1.389(5) . ?
C00H C00O 1.364(4) . ?
C00I H00I 0.9800 . ?
C00I C00J 1.542(4) . ?
C00J H00J 0.9800 . ?
C00J C00K 1.523(5) . ?
C00L H00L 0.9300 . ?
C00L C00N 1.357(6) . ?
C00M C00R 1.511(5) . ?
C00M C00U 1.509(6) . ?
C00M C00X 1.510(6) . ?
C00N C00W 1.385(8) . ?
C00O H00O 0.9300 . ?
C00O C00S 1.394(6) . ?
C00P H00A 0.9600 . ?
C00P H00B 0.9600 . ?
C00P H00C 0.9600 . ?
C00Q H00D 0.93(4) . ?
C00Q H00E 1.06(7) . ?
C00R H00G 0.9600 . ?
C00R H00H 0.9600 . ?
C00R H00K 0.9600 . ?
C00S H00S 0.9300 . ?
C00S C00T 1.366(7) . ?
C00T H00T 0.9300 . ?
C00U H00M 0.9600 . ?
C00U H00N 0.9600 . ?
C00U H00P 0.9600 . ?
C00V H00V 0.9300 . ?
C00V C00W 1.365(7) . ?
C00W H00W 0.9300 . ?
C00X H00Q 0.9600 . ?
C00X H00R 0.9600 . ?
C00X H00U 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
C00A O001 C00M 122.8(3) . . ?
C009 O003 C00I 107.6(2) . . ?
C008 N005 C00E 110.9(2) . . ?
C008 N005 C00P 123.7(3) . . ?
C00E N005 C00P 125.3(3) . . ?
O002 C008 N005 126.2(3) . . ?
O002 C008 C00C 125.0(3) . . ?
N005 C008 C00C 108.8(2) . . ?
O003 C009 C00G 113.8(3) . . ?
O003 C009 C00L 123.8(3) . . ?
C00G C009 C00L 122.4(3) . . ?
O001 C00A C00F 110.2(2) . . ?
O004 C00A O001 126.8(3) . . ?
O004 C00A C00F 123.1(3) . . ?
C00K C00B C00F 118.0(3) . . ?
C00Q C00B C00F 124.0(4) . . ?
C00Q C00B C00K 118.0(4) . . ?
C008 C00C C00F 112.8(2) . . ?
C00H C00C C008 101.7(2) . . ?
C00H C00C C00F 113.2(2) . . ?
C00H C00C C00I 113.2(2) . . ?
C00I C00C C008 107.9(2) . . ?
C00I C00C C00F 107.9(2) . . ?
C00E N00D C00T 113.9(4) . . ?
N00D C00E N005 123.4(3) . . ?
N00D C00E C00H 126.4(3) . . ?
C00H C00E N005 110.1(3) . . ?
C00A C00F C00B 113.0(3) . . ?
C00A C00F C00C 110.1(2) . . ?
C00A C00F H00F 106.9 . . ?
C00B C00F C00C 112.5(2) . . ?
C00B C00F H00F 106.9 . . ?
C00C C00F H00F 106.9 . . ?
C009 C00G C00J 108.6(3) . . ?
C009 C00G C00V 119.7(3) . . ?
C00V C00G C00J 131.7(3) . . ?
C00E C00H C00C 108.6(3) . . ?
C00O C00H C00C 133.4(3) . . ?
C00O C00H C00E 118.1(3) . . ?
O003 C00I C00C 107.0(2) . . ?
O003 C00I H00I 108.9 . . ?
O003 C00I C00J 106.8(2) . . ?
C00C C00I H00I 108.9 . . ?
C00C C00I C00J 116.0(2) . . ?
C00J C00I H00I 108.9 . . ?
C00G C00J C00I 101.6(2) . . ?
C00G C00J H00J 109.2 . . ?
C00G C00J C00K 109.7(3) . . ?
C00I C00J H00J 109.2 . . ?
C00K C00J C00I 117.6(3) . . ?
C00K C00J H00J 109.2 . . ?
O007 C00K C00B 122.2(3) . . ?
O007 C00K C00J 119.1(3) . . ?
C00B C00K C00J 118.7(3) . . ?
C009 C00L H00L 122.2 . . ?
C00N C00L C009 115.7(4) . . ?
C00N C00L H00L 122.2 . . ?
O001 C00M C00R 109.0(3) . . ?
O001 C00M C00U 101.8(3) . . ?
O001 C00M C00X 109.0(3) . . ?
C00U C00M C00R 111.0(3) . . ?
C00U C00M C00X 112.8(4) . . ?
C00X C00M C00R 112.6(4) . . ?
F006 C00N C00W 118.4(4) . . ?
C00L C00N F006 117.6(5) . . ?
C00L C00N C00W 124.1(4) . . ?
C00H C00O H00O 121.2 . . ?
C00H C00O C00S 117.6(4) . . ?
C00S C00O H00O 121.2 . . ?
N005 C00P H00A 109.5 . . ?
N005 C00P H00B 109.5 . . ?
N005 C00P H00C 109.5 . . ?
H00A C00P H00B 109.5 . . ?
H00A C00P H00C 109.5 . . ?
H00B C00P H00C 109.5 . . ?
C00B C00Q H00D 119(3) . . ?
C00B C00Q H00E 123(4) . . ?
H00D C00Q H00E 119(5) . . ?
C00M C00R H00G 109.5 . . ?
C00M C00R H00H 109.5 . . ?
C00M C00R H00K 109.5 . . ?
H00G C00R H00H 109.5 . . ?
H00G C00R H00K 109.5 . . ?
H00H C00R H00K 109.5 . . ?
C00O C00S H00S 120.4 . . ?
C00T C00S C00O 119.2(4) . . ?
C00T C00S H00S 120.4 . . ?
N00D C00T C00S 124.9(4) . . ?
N00D C00T H00T 117.6 . . ?
C00S C00T H00T 117.6 . . ?
C00M C00U H00M 109.5 . . ?
C00M C00U H00N 109.5 . . ?
C00M C00U H00P 109.5 . . ?
H00M C00U H00N 109.5 . . ?
H00M C00U H00P 109.5 . . ?
H00N C00U H00P 109.5 . . ?
C00G C00V H00V 120.5 . . ?
C00W C00V C00G 119.1(4) . . ?
C00W C00V H00V 120.5 . . ?
C00N C00W H00W 120.5 . . ?
C00V C00W C00N 119.1(4) . . ?
C00V C00W H00W 120.5 . . ?
C00M C00X H00Q 109.5 . . ?
C00M C00X H00R 109.5 . . ?
C00M C00X H00U 109.5 . . ?
H00Q C00X H00R 109.5 . . ?
H00Q C00X H00U 109.5 . . ?
H00R C00X H00U 109.5 . . ?


_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.417
_oxdiff_exptl_absorpt_empirical_full_min 0.648
