# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_2022_06_20_dt_tftib-py_c5
_database_code_depnum_ccdc_archive 'CCDC 2217175'
loop_
_audit_author_name
_audit_author_address
'Damian Trzybinski'
;Biological and Chemical Research Centre, University of Warsaw
Poland
;
_audit_update_record             
;
2022-11-03 deposited with the CCDC.	2023-02-08 downloaded from the CCDC.
;
_audit_creation_date             2022-09-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 F3 I3, 0.5(C4 H4 N2)'
_chemical_formula_sum            'C8 H2 F3 I3 N'
_chemical_formula_weight         549.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
_chemical_oxdiff_usercomment     ?
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.1685(4)
_cell_length_b                   7.7161(3)
_cell_length_c                   16.7661(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.439(4)
_cell_angle_gamma                90
_cell_volume                     1170.06(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9471
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.9220
_cell_measurement_theta_min      2.4620
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.019
_exptl_absorpt_correction_T_max  0.03629
_exptl_absorpt_correction_T_min  0.01791
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43c (Rigaku Oxford Diffraction, 2015)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
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    3.121
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.71
_exptl_crystal_size_mid          0.61
_exptl_crystal_size_min          0.44
_exptl_crystal_size_rad          0.36
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1146
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13981
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.123
_diffrn_reflns_theta_max         25.123
_diffrn_reflns_theta_min         2.252
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0013
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  58.00   1.00    1.00    --   17.62 -99.00-150.00   75
  2  ω    -18.00  58.00   1.00    1.00    --   17.62 -99.00  90.00   76
  3  ω     -7.00  86.00   1.00    1.00    --   17.62  77.00   0.00   93
  4  ω     -7.00  84.00   1.00    1.00    --   17.62  69.00-111.00   91
  5  ω    -18.00  58.00   1.00    1.00    --   17.62 -99.00 -30.00   76
  6  ω    -45.00  37.00   1.00    1.00    --   17.62 -37.00  90.00   82
  7  ω    -86.00   1.00   1.00    1.00    --  -17.70 -57.00  90.00   87
  8  ω     -1.00  51.00   1.00    1.00    --  -17.70  57.00-120.00   52
  9  ω    -90.00 -29.00   1.00    1.00    --  -17.70 -19.00 150.00   61
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0336341000
_diffrn_orient_matrix_UB_12      0.0242763000
_diffrn_orient_matrix_UB_13      -0.0335505000
_diffrn_orient_matrix_UB_21      0.0301512000
_diffrn_orient_matrix_UB_22      -0.0843841000
_diffrn_orient_matrix_UB_23      -0.0011511000
_diffrn_orient_matrix_UB_31      -0.0642113000
_diffrn_orient_matrix_UB_32      -0.0268978000
_diffrn_orient_matrix_UB_33      -0.0266749000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1986
_reflns_number_total             2080
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.886
_refine_diff_density_min         -1.531
_refine_diff_density_rms         0.330
_refine_ls_extinction_coef       0.0178(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2080
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0463
_refine_ls_restrained_S_all      1.148
_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)+(0.0629P)²+0.1793P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1156
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C6) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(C2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
3. Rigid body (RIGU) restrains
 C1, C2, C3, C4, C5, C6
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
4.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8)
;
_atom_sites_solution_hydrogens   geom
_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
C1 C 0.5025(9) 0.1025(11) 0.1957(5) 0.0144(12) Uani 1 1 d . U . . .
C2 C 0.3629(9) 0.0621(11) 0.2101(5) 0.0157(12) Uani 1 1 d . U . . .
C3 C 0.2349(9) 0.0763(11) 0.1526(5) 0.0170(14) Uani 1 1 d . U . . .
C4 C 0.2529(9) 0.1332(11) 0.0763(5) 0.0145(12) Uani 1 1 d . U . . .
C5 C 0.3908(9) 0.1784(11) 0.0586(5) 0.0151(13) Uani 1 1 d . U . . .
C6 C 0.5132(9) 0.1635(10) 0.1202(5) 0.0149(12) Uani 1 1 d . U . . .
F1 F 0.3452(5) 0.0078(6) 0.2848(3) 0.0170(11) Uani 1 1 d . . . . .
F2 F 0.1348(5) 0.1451(7) 0.0181(3) 0.0204(11) Uani 1 1 d . . . . .
F3 F 0.6469(5) 0.2049(6) 0.1030(3) 0.0192(11) Uani 1 1 d . . . . .
I1 I 0.68632(6) 0.07199(7) 0.28611(3) 0.0145(2) Uani 1 1 d . . . . .
I2 I 0.02579(6) 0.02175(8) 0.18004(3) 0.0206(2) Uani 1 1 d . . . . .
I3 I 0.41331(6) 0.26859(7) -0.05604(3) 0.0175(2) Uani 1 1 d . . . . .
C7 C 0.8684(10) 0.0744(11) 0.4925(5) 0.0195(19) Uani 1 1 d . . . . .
H7 H 0.7765 0.1274 0.4892 0.023 Uiso 1 1 calc R . . . .
C8 C 1.0508(9) -0.0390(11) 0.4313(6) 0.0201(19) Uani 1 1 d . . . . .
H8 H 1.0900 -0.0674 0.3852 0.024 Uiso 1 1 calc R . . . .
N1 N 0.9176(8) 0.0354(10) 0.4238(4) 0.0192(16) Uani 1 1 d . . . . .

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
C1 0.0227(13) 0.005(3) 0.0161(14) -0.0004(15) 0.0037(10) 0.0023(12)
C2 0.0227(13) 0.008(3) 0.0166(14) 0.0009(14) 0.0035(10) 0.0020(14)
C3 0.0228(13) 0.011(4) 0.0170(15) 0.0021(17) 0.0033(10) 0.0014(12)
C4 0.0228(13) 0.004(3) 0.0164(14) 0.0000(15) 0.0035(10) 0.0020(12)
C5 0.0229(13) 0.006(3) 0.0163(14) 0.0002(14) 0.0034(10) 0.0016(15)
C6 0.0228(13) 0.006(3) 0.0161(14) -0.0001(15) 0.0035(10) 0.0019(12)
F1 0.024(3) 0.015(3) 0.013(3) 0.000(2) 0.0050(19) -0.0001(19)
F2 0.026(3) 0.018(3) 0.016(3) -0.001(2) 0.0014(19) -0.001(2)
F3 0.022(3) 0.012(3) 0.024(3) 0.005(2) 0.005(2) -0.0035(19)
I1 0.0212(3) 0.0066(3) 0.0151(4) 0.0014(2) 0.0011(2) 0.0001(2)
I2 0.0218(4) 0.0177(4) 0.0226(4) 0.0035(2) 0.0046(2) -0.0017(2)
I3 0.0319(4) 0.0082(4) 0.0129(4) 0.0009(2) 0.0050(2) 0.0016(2)
C7 0.021(4) 0.011(5) 0.026(5) 0.003(4) 0.000(4) -0.001(3)
C8 0.023(4) 0.009(4) 0.027(5) -0.002(4) 0.001(4) -0.003(3)
N1 0.026(4) 0.013(4) 0.019(4) 0.001(3) 0.004(3) -0.006(3)

_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
C1 C2 1.377(12) . ?
C1 C6 1.368(12) . ?
C1 I1 2.087(8) . ?
C2 C3 1.395(12) . ?
C2 F1 1.355(10) . ?
C3 C4 1.388(12) . ?
C3 I2 2.086(8) . ?
C4 C5 1.390(12) . ?
C4 F2 1.336(9) . ?
C5 C6 1.400(11) . ?
C5 I3 2.086(8) . ?
C6 F3 1.343(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.396(13) 3_756 ?
C7 N1 1.338(12) . ?
C8 C7 1.396(13) 3_756 ?
C8 H8 0.9300 . ?
C8 N1 1.337(11) . ?

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
C2 C1 I1 120.7(6) . . ?
C6 C1 C2 116.7(8) . . ?
C6 C1 I1 122.6(6) . . ?
C1 C2 C3 124.2(8) . . ?
F1 C2 C1 119.2(7) . . ?
F1 C2 C3 116.6(7) . . ?
C2 C3 I2 122.1(6) . . ?
C4 C3 C2 116.6(8) . . ?
C4 C3 I2 121.3(6) . . ?
C3 C4 C5 121.7(7) . . ?
F2 C4 C3 119.4(7) . . ?
F2 C4 C5 118.9(7) . . ?
C4 C5 C6 118.0(8) . . ?
C4 C5 I3 120.7(6) . . ?
C6 C5 I3 121.3(6) . . ?
C1 C6 C5 122.7(8) . . ?
F3 C6 C1 119.1(7) . . ?
F3 C6 C5 118.1(7) . . ?
C8 C7 H7 118.6 3_756 . ?
N1 C7 H7 118.6 . . ?
N1 C7 C8 122.7(8) . 3_756 ?
C7 C8 H8 119.7 3_756 . ?
N1 C8 C7 120.6(8) . 3_756 ?
N1 C8 H8 119.7 . . ?
C8 N1 C7 116.6(8) . . ?

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
C1 C2 C3 C4 0.8(13) . . . . ?
C1 C2 C3 I2 -177.6(6) . . . . ?
C2 C1 C6 C5 -2.6(12) . . . . ?
C2 C1 C6 F3 180.0(7) . . . . ?
C2 C3 C4 C5 -1.8(12) . . . . ?
C2 C3 C4 F2 178.2(7) . . . . ?
C3 C4 C5 C6 0.6(12) . . . . ?
C3 C4 C5 I3 -178.7(6) . . . . ?
C4 C5 C6 C1 1.7(12) . . . . ?
C4 C5 C6 F3 179.1(7) . . . . ?
C6 C1 C2 C3 1.4(13) . . . . ?
C6 C1 C2 F1 -177.4(7) . . . . ?
F1 C2 C3 C4 179.5(7) . . . . ?
F1 C2 C3 I2 1.1(11) . . . . ?
F2 C4 C5 C6 -179.4(7) . . . . ?
F2 C4 C5 I3 1.3(10) . . . . ?
I1 C1 C2 C3 -179.0(7) . . . . ?
I1 C1 C2 F1 2.3(10) . . . . ?
I1 C1 C6 C5 177.8(6) . . . . ?
I1 C1 C6 F3 0.3(11) . . . . ?
I2 C3 C4 C5 176.6(6) . . . . ?
I2 C3 C4 F2 -3.4(11) . . . . ?
I3 C5 C6 C1 -179.0(6) . . . . ?
I3 C5 C6 F3 -1.6(10) . . . . ?
C7 C8 N1 C7 0.6(13) 3_756 . . . ?
C8 C7 N1 C8 -0.7(13) 3_756 . . . ?

_shelx_SHELXL_version_number     2014/7
_iucr_refine_instructions_details 
;

    2022_06_20_dt_tftib-py_c5.res created by SHELXL-2014/7

TITL 2022_06_20_dt_tftib-py_c5_a.res in P2(1)/c
REM Old TITL 2022_06_20_DT_tftib-py_C5 in P21/c #14
REM SHELXT solution in P2(1)/c
REM R1 0.101, Rweak 0.020, Alpha 0.029, Orientation as input
REM Formula found by SHELXT: C9 F3 I3
CELL 0.71073 9.168504 7.716129 16.766097 90 99.4393 90
ZERR 4 0.000353 0.000268 0.000643 0 0.0037 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H F I N
UNIT 32 8 12 12 4
RIGU 0.0001 0.0001 C1 > C6
ISOR 0.005 0.005 C6
ISOR 0.005 0.005 C2
 
L.S. 99
PLAN  20
TEMP 100
BOND $H
LIST 4
MORE -1
CONF
fmap 2
acta
SHEL 100 0.837
REM <olex2.extras>
REM <HklSrc "%.\\2022_06_20_DT_tftib-py_C5.hkl">
REM </olex2.extras>
 
WGHT    0.062900    0.179300
EXTI    0.017826
FVAR       3.14760
C1    1    0.502532    0.102503    0.195655    11.00000    0.02267    0.00472 =
         0.01607   -0.00043    0.00366    0.00228
C2    1    0.362901    0.062085    0.210079    11.00000    0.02270    0.00778 =
         0.01658    0.00086    0.00353    0.00199
C3    1    0.234867    0.076285    0.152621    11.00000    0.02281    0.01120 =
         0.01703    0.00210    0.00331    0.00140
C4    1    0.252894    0.133209    0.076280    11.00000    0.02282    0.00449 =
         0.01639    0.00003    0.00349    0.00196
C5    1    0.390815    0.178442    0.058631    11.00000    0.02289    0.00625 =
         0.01631    0.00020    0.00342    0.00158
C6    1    0.513181    0.163457    0.120235    11.00000    0.02280    0.00578 =
         0.01614   -0.00015    0.00355    0.00185
F1    3    0.345173    0.007788    0.284768    11.00000    0.02365    0.01466 =
         0.01346    0.00038    0.00499   -0.00006
F2    3    0.134832    0.145069    0.018071    11.00000    0.02628    0.01810 =
         0.01603   -0.00117    0.00145   -0.00062
F3    3    0.646869    0.204873    0.103046    11.00000    0.02220    0.01189 =
         0.02400    0.00463    0.00533   -0.00354
I1    4    0.686318    0.071988    0.286112    11.00000    0.02119    0.00659 =
         0.01513    0.00142    0.00109    0.00009
I2    4    0.025790    0.021751    0.180039    11.00000    0.02177    0.01768 =
         0.02262    0.00354    0.00461   -0.00175
I3    4    0.413308    0.268592   -0.056036    11.00000    0.03189    0.00822 =
         0.01286    0.00086    0.00500    0.00159
C7    1    0.868374    0.074444    0.492464    11.00000    0.02076    0.01095 =
         0.02560    0.00315    0.00038   -0.00099
AFIX  43
H7    2    0.776478    0.127414    0.489231    11.00000   -1.20000
AFIX   0
C8    1    1.050825   -0.039005    0.431266    11.00000    0.02274    0.00915 =
         0.02745   -0.00212    0.00123   -0.00281
AFIX  43
H8    2    1.090030   -0.067414    0.385198    11.00000   -1.20000
AFIX   0
N1    5    0.917605    0.035394    0.423822    11.00000    0.02574    0.01328 =
         0.01865    0.00137    0.00421   -0.00562
HKLF 4
 
REM  2022_06_20_dt_tftib-py_c5_a.res in P2(1)/c
REM R1 =  0.0463 for    1986 Fo > 4sig(Fo)  and  0.0484 for all    2080 data
REM    137 parameters refined using     48 restraints
 
END  
     
WGHT      0.0629      0.1793 

REM Highest difference peak  1.886,  deepest hole -1.531,  1-sigma level  0.330
Q1    1   0.6017  0.0675  0.2772  11.00000  0.05    1.89
Q2    1   0.6950  0.0322  0.3401  11.00000  0.05    1.80
Q3    1   0.7828  0.0768  0.2972  11.00000  0.05    1.60
Q4    1   0.4060  0.2126 -0.1030  11.00000  0.05    1.43
Q5    1   0.5101  0.2684 -0.0424  11.00000  0.05    1.43
Q6    1   0.6860  0.1289  0.2383  11.00000  0.05    1.42
Q7    1   0.0641  0.0086  0.2376  11.00000  0.05    1.35
Q8    1   0.4352  0.2984 -0.0050  11.00000  0.05    1.30
Q9    1   0.4465  0.4526 -0.0441  11.00000  0.05    1.29
Q10   1   0.6765 -0.1342  0.2803  11.00000  0.05    1.27
Q11   1   0.4126  0.3453 -0.1033  11.00000  0.05    1.24
Q12   1   0.3268  0.2660 -0.0664  11.00000  0.05    1.23
Q13   1   0.6759  0.0015  0.2428  11.00000  0.05    1.16
Q14   1   0.6465  0.0836  0.2241  11.00000  0.05    1.10
Q15   1   0.4362  0.0905 -0.0393  11.00000  0.05    1.09
Q16   1  -0.0047  0.1903  0.1664  11.00000  0.05    1.08
Q17   1  -0.0691  0.0234  0.1695  11.00000  0.05    1.06
Q18   1  -0.0054 -0.1586  0.1648  11.00000  0.05    1.06
Q19   1   0.6661  0.2526  0.2762  11.00000  0.05    1.03
Q20   1   0.0151  0.0576  0.1274  11.00000  0.05    1.03

REM The information below was added by Olex2.
REM
REM R1 = 0.0463 for 1986 Fo > 4sig(Fo) and 0.0484 for all 16045 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 1.89, deepest hole -1.53
REM Mean Shift 0, Max Shift 0.000.

REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0484
REM R1_gt = 0.0463
REM wR_ref = 0.1156
REM GOOF = 1.159
REM Shift_max = 0.000
REM Shift_mean = 0
REM Reflections_all = 16045
REM Reflections_gt = 1986
REM Parameters = n/a
REM Hole = -1.53
REM Peak = 1.89
REM Flack = n/a

;
_olex2_date_sample_data_collection 2022-06-20
_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 3.815
_oxdiff_exptl_absorpt_empirical_full_min 0.388
