# Electronic Supplementary Material (ESI) for ChemComm.
# 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. 
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#######################################################################

data_2019sot0012_k1_100k
_database_code_depnum_ccdc_archive 'CCDC 1922810'
_audit_update_record             
;
2019-06-13 deposited with the CCDC.	2020-04-28 downloaded from the CCDC.
;
_audit_creation_date             2019-06-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
loop_
_audit_author_email
light@soton.ac.uk
jv1e10@soton.ac.uk
bruno.linclau@soton.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H11 F O4'
_chemical_formula_sum            'C6 H11 F O4'
_chemical_formula_weight         166.15
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         C6H11F1O4
_chemical_oxdiff_usercomment     3F-fucose
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.1522(3)
_cell_length_b                   4.7390(2)
_cell_length_c                   9.7711(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.908(4)
_cell_angle_gamma                90
_cell_volume                     371.86(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4101
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.6840
_cell_measurement_theta_min      4.5240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.18b (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             176
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 0 5 0.0562
-2 0 -5 0.0562
-5 0 4 0.0308
5 0 -4 0.0308
0 -5 -1 0.1372
0 5 1 0.1372

_exptl_crystal_recrystallization_method 
'The material was recrystallised from methanol by slow evaporation'
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.062
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.9967 0.0000 4.9928 -0.1147 -0.4170 0.0413
-1.9967 -0.0000 -4.9928 0.1147 0.4170 -0.0413
-4.9922 -0.0006 3.9954 -0.4750 0.1037 0.0047
4.9922 0.0006 -3.9954 0.4750 -0.1037 -0.0047
0.0023 -4.9944 -1.0015 0.0257 -0.0112 -0.7509
-0.0023 4.9944 1.0015 -0.0257 0.0112 0.7509

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5611
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.493
_diffrn_reflns_theta_min         3.011
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00  70.00   1.00    2.00    --  -19.30  60.00 120.00  125
  2  ω    -55.00  70.00   1.00    2.00    --  -19.30  57.00  60.00  125
  3  ω   -109.00  13.00   1.00    2.00    --  -19.30 -38.00-150.00  122
  4  ω    -52.00  70.00   1.00    2.00    --  -19.30  38.00-180.00  122
  5  ω   -109.00   7.00   1.00    2.00    --  -19.30 -60.00   0.00  116
;
_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 FRE-HF'
_diffrn_measurement_device_type2 'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0581441000
_diffrn_orient_matrix_UB_12      0.0041564000
_diffrn_orient_matrix_UB_13      -0.0462298000
_diffrn_orient_matrix_UB_21      -0.0663775000
_diffrn_orient_matrix_UB_22      0.0136276000
_diffrn_orient_matrix_UB_23      -0.0569703000
_diffrn_orient_matrix_UB_31      0.0042962000
_diffrn_orient_matrix_UB_32      0.1490264000
_diffrn_orient_matrix_UB_33      0.0065583000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'Confocal mirrors, HF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FR-E+ SuperBright'
_diffrn_source_voltage           45.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.791
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                1854
_reflns_number_total             1895
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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 1.171.40.18b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_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         0.422
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Flack x determined using 785 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1895
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0296
_refine_ls_restrained_S_all      1.075
_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)+(0.0434P)²+0.0652P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0791
_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:
 C1(H1), C2(H2A), C3(H3A), C4(H4A), C5(H5)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   mixed
_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
F1 F -0.03750(11) 0.4647(2) 0.12062(10) 0.0151(2) Uani 1 1 d . . . . .
O1 O 0.42213(14) 0.4335(3) 0.36726(12) 0.0125(3) Uani 1 1 d . . . . .
O2 O 0.28616(16) 0.7999(3) 0.46317(13) 0.0156(3) Uani 1 1 d . . . . .
H2 H 0.377(3) 0.855(6) 0.524(3) 0.028(7) Uiso 1 1 d . . . . .
O3 O -0.01189(15) 0.5327(3) 0.41268(12) 0.0142(3) Uani 1 1 d . . . . .
H3 H -0.041(4) 0.407(7) 0.457(3) 0.035(8) Uiso 1 1 d . . . . .
O4 O 0.25872(16) 0.1975(3) 0.10916(13) 0.0147(3) Uani 1 1 d . . . . .
H4 H 0.185(4) 0.172(6) 0.044(3) 0.028(7) Uiso 1 1 d . . . . .
C1 C 0.28874(19) 0.5107(4) 0.43708(16) 0.0117(3) Uani 1 1 d . . . . .
H1 H 0.301602 0.407151 0.527453 0.014 Uiso 1 1 calc R . . . .
C2 C 0.12086(19) 0.4315(4) 0.34896(16) 0.0109(3) Uani 1 1 d . . . . .
H2A H 0.112762 0.221732 0.338844 0.013 Uiso 1 1 calc R . . . .
C3 C 0.1087(2) 0.5667(4) 0.20678(16) 0.0105(3) Uani 1 1 d . . . . .
H3A H 0.101391 0.776322 0.215834 0.013 Uiso 1 1 calc R . . . .
C4 C 0.25649(19) 0.4919(4) 0.13736(16) 0.0116(3) Uani 1 1 d . . . . .
H4A H 0.248498 0.599201 0.048326 0.014 Uiso 1 1 calc R . . . .
C5 C 0.4169(2) 0.5724(4) 0.23374(17) 0.0128(3) Uani 1 1 d . . . . .
H5 H 0.419533 0.781515 0.247744 0.015 Uiso 1 1 calc R . . . .
C6 C 0.5726(2) 0.4816(5) 0.18003(18) 0.0201(4) Uani 1 1 d . . . . .
H6A H 0.575397 0.275327 0.173967 0.030 Uiso 1 1 calc GR . . . .
H6B H 0.671243 0.547965 0.243714 0.030 Uiso 1 1 calc GR . . . .
H6C H 0.571785 0.562972 0.087697 0.030 Uiso 1 1 calc GR . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
F1 0.0097(4) 0.0208(6) 0.0133(4) 0.0003(4) -0.0024(3) -0.0020(4)
O1 0.0105(5) 0.0177(6) 0.0093(5) 0.0015(5) 0.0014(4) 0.0032(5)
O2 0.0130(6) 0.0149(7) 0.0177(6) -0.0043(5) -0.0007(4) -0.0001(5)
O3 0.0116(5) 0.0172(6) 0.0154(5) 0.0002(5) 0.0066(4) -0.0007(5)
O4 0.0145(6) 0.0156(7) 0.0130(6) -0.0035(5) -0.0006(5) 0.0020(5)
C1 0.0106(7) 0.0150(8) 0.0096(6) -0.0001(6) 0.0016(5) 0.0026(6)
C2 0.0106(7) 0.0124(8) 0.0099(7) 0.0003(6) 0.0024(5) -0.0005(6)
C3 0.0080(7) 0.0129(8) 0.0097(6) -0.0004(6) -0.0012(5) -0.0012(6)
C4 0.0114(7) 0.0139(9) 0.0096(6) 0.0019(6) 0.0020(5) 0.0008(6)
C5 0.0111(7) 0.0168(9) 0.0104(7) 0.0019(6) 0.0011(6) -0.0002(6)
C6 0.0112(7) 0.0331(11) 0.0167(8) 0.0018(8) 0.0043(6) 0.0004(8)

_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 C3 1.4202(18) . ?
O1 C1 1.4272(18) . ?
O1 C5 1.4553(19) . ?
O2 H2 0.90(3) . ?
O2 C1 1.395(2) . ?
O3 H3 0.80(3) . ?
O3 C2 1.4215(18) . ?
O4 H4 0.81(3) . ?
O4 C4 1.423(2) . ?
C1 H1 1.0000 . ?
C1 C2 1.533(2) . ?
C2 H2A 1.0000 . ?
C2 C3 1.518(2) . ?
C3 H3A 1.0000 . ?
C3 C4 1.523(2) . ?
C4 H4A 1.0000 . ?
C4 C5 1.523(2) . ?
C5 H5 1.0000 . ?
C5 C6 1.517(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?

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
C1 O1 C5 113.91(12) . . ?
C1 O2 H2 111.4(19) . . ?
C2 O3 H3 108(2) . . ?
C4 O4 H4 106(2) . . ?
O1 C1 H1 108.9 . . ?
O1 C1 C2 110.41(12) . . ?
O2 C1 O1 112.08(14) . . ?
O2 C1 H1 108.9 . . ?
O2 C1 C2 107.66(13) . . ?
C2 C1 H1 108.9 . . ?
O3 C2 C1 110.16(12) . . ?
O3 C2 H2A 109.7 . . ?
O3 C2 C3 108.88(13) . . ?
C1 C2 H2A 109.7 . . ?
C3 C2 C1 108.80(13) . . ?
C3 C2 H2A 109.7 . . ?
F1 C3 C2 108.37(13) . . ?
F1 C3 H3A 109.5 . . ?
F1 C3 C4 107.72(12) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 C4 112.17(13) . . ?
C4 C3 H3A 109.5 . . ?
O4 C4 C3 110.60(13) . . ?
O4 C4 H4A 109.3 . . ?
O4 C4 C5 109.10(14) . . ?
C3 C4 H4A 109.3 . . ?
C5 C4 C3 109.11(13) . . ?
C5 C4 H4A 109.3 . . ?
O1 C5 C4 109.31(13) . . ?
O1 C5 H5 109.2 . . ?
O1 C5 C6 106.54(13) . . ?
C4 C5 H5 109.2 . . ?
C6 C5 C4 113.31(14) . . ?
C6 C5 H5 109.2 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 O1 0.90(3) 1.83(3) 2.7287(17) 172(3) 2_656
O4 H4 F1 0.81(3) 2.08(3) 2.8489(16) 159(3) 2_545

_shelx_res_file                  
;
TITL 2019sot0012_k1_100k_a.res in P2(1)
    2019sot0012_k1_100k.res
    created by SHELXL-2016/6 at 10:40:36 on 13-Jun-2019
REM Old TITL 2019sot0012_K1_100K in P2(1)
REM SHELXT solution in P2(1)
REM R1 0.105, Rweak 0.026, Alpha 0.002, Orientation as input
REM Flack x = 0.371 ( 0.315 ) from Parsons' quotients
REM Formula found by SHELXT: C6 O2 F3
CELL 0.71073 8.1522 4.739 9.7711 90 99.908 90
ZERR 2 0.0003 0.0002 0.0004 0 0.004 0
LATT -1
SYMM -X,0.5+Y,-Z
SFAC C H O F
UNIT 12 22 8 2
EQIV $1 1-X,0.5+Y,1-Z
EQIV $2 -X,-0.5+Y,-Z

L.S. 4 0 0
PLAN  20
TEMP -173(2)
HTAB O2 O1_$1
HTAB O4 F1_$2
BOND $H
list 4
fmap 2 53
ACTA
OMIT -3 57
REM <olex2.extras>
REM <HklSrc "%.\\2019sot0012_K1_100K.hkl">
REM </olex2.extras>

WGHT    0.043400    0.065200
FVAR       1.46887
F1    4   -0.037503    0.464732    0.120616    11.00000    0.00971    0.02078 =
         0.01332    0.00028   -0.00241   -0.00196
O1    3    0.422125    0.433545    0.367256    11.00000    0.01047    0.01771 =
         0.00927    0.00151    0.00143    0.00317
O2    3    0.286157    0.799950    0.463173    11.00000    0.01300    0.01488 =
         0.01771   -0.00425   -0.00070   -0.00008
H2    2    0.377047    0.854532    0.524004    11.00000    0.02835
O3    3   -0.011888    0.532702    0.412679    11.00000    0.01162    0.01717 =
         0.01542    0.00018    0.00663   -0.00074
H3    2   -0.040579    0.407047    0.457290    11.00000    0.03503
O4    3    0.258718    0.197454    0.109160    11.00000    0.01445    0.01563 =
         0.01302   -0.00348   -0.00056    0.00196
H4    2    0.184990    0.171837    0.044016    11.00000    0.02844
C1    1    0.288740    0.510747    0.437076    11.00000    0.01057    0.01496 =
         0.00956   -0.00010    0.00158    0.00260
AFIX  13
H1    2    0.301602    0.407151    0.527453    11.00000   -1.20000
AFIX   0
C2    1    0.120858    0.431490    0.348958    11.00000    0.01060    0.01236 =
         0.00993    0.00031    0.00244   -0.00055
AFIX  13
H2A   2    0.112762    0.221732    0.338844    11.00000   -1.20000
AFIX   0
C3    1    0.108660    0.566698    0.206780    11.00000    0.00795    0.01287 =
         0.00969   -0.00037   -0.00115   -0.00121
AFIX  13
H3A   2    0.101391    0.776322    0.215834    11.00000   -1.20000
AFIX   0
C4    1    0.256488    0.491930    0.137360    11.00000    0.01139    0.01393 =
         0.00958    0.00193    0.00200    0.00083
AFIX  13
H4A   2    0.248498    0.599201    0.048326    11.00000   -1.20000
AFIX   0
C5    1    0.416897    0.572427    0.233738    11.00000    0.01109    0.01676 =
         0.01041    0.00187    0.00113   -0.00024
AFIX  13
H5    2    0.419533    0.781515    0.247744    11.00000   -1.20000
AFIX   0
C6    1    0.572610    0.481639    0.180026    11.00000    0.01121    0.03308 =
         0.01670    0.00178    0.00433    0.00040
AFIX 137
H6A   2    0.575397    0.275327    0.173967    11.00000   -1.50000
H6B   2    0.671243    0.547965    0.243714    11.00000   -1.50000
H6C   2    0.571785    0.562972    0.087697    11.00000   -1.50000
AFIX   0
HKLF 4




REM  2019sot0012_k1_100k_a.res in P2(1)
REM R1 =  0.0296 for    1854 Fo > 4sig(Fo)  and  0.0304 for all    1895 data
REM    113 parameters refined using      1 restraints

END

WGHT      0.0434      0.0652

REM Highest difference peak  0.422,  deepest hole -0.165,  1-sigma level  0.045
Q1    1   0.2034  0.4872  0.3871  11.00000  0.05    0.42
Q2    1   0.3401  0.5358  0.1808  11.00000  0.05    0.38
Q3    1   0.1150  0.4947  0.2787  11.00000  0.05    0.31
Q4    1   0.1876  0.5158  0.1703  11.00000  0.05    0.30
Q5    1   0.3551  0.4681  0.3995  11.00000  0.05    0.27
Q6    1   0.3504  0.4882  0.5588  11.00000  0.05    0.25
Q7    1   0.4918  0.5091  0.2065  11.00000  0.05    0.23
Q8    1   0.0544  0.4769  0.3807  11.00000  0.05    0.23
Q9    1   0.0459  0.5306  0.1633  11.00000  0.05    0.18
Q10   1   0.4368  0.5181  0.3171  11.00000  0.05    0.18
Q11   1   0.5023  0.3862  0.4056  11.00000  0.05    0.17
Q12   1   0.1347  0.2938  0.3446  11.00000  0.05    0.16
Q13   1   0.3816  0.8695  0.4155  11.00000  0.05    0.15
Q14   1   0.2136  0.2171  0.1783  11.00000  0.05    0.15
Q15   1   0.2378  0.8996  0.3997  11.00000  0.05    0.14
Q16   1   0.2565  0.3643  0.1224  11.00000  0.05    0.14
Q17   1   0.2953  0.0122  0.1364  11.00000  0.05    0.14
Q18   1   0.4043  0.7158  0.2415  11.00000  0.05    0.13
Q19   1   0.4592  0.2670  0.3731  11.00000  0.05    0.13
Q20   1   0.3189  0.1984  0.0453  11.00000  0.05    0.13
;
_shelx_res_checksum              2042
_olex2_date_sample_submission    2019-05-21
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder with silicon oil'
_olex2_submission_original_sample_id 3F-fucose
_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 1.539
_oxdiff_exptl_absorpt_empirical_full_min 0.424
