# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_exp_218
_database_code_depnum_ccdc_archive 'CCDC 2080533'
loop_
_audit_author_name
_audit_author_address
'Yusuke Kobayashi'
;Kyoto Pharmaceutical University
Japan
;
_audit_update_record             
;
2021-04-27 deposited with the CCDC.	2021-07-07 downloaded from the CCDC.
;
_audit_creation_date             2017-10-12
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2016.03.30 svn.r3266 for Rigaku Oxford Diffraction, GUI svn.r5168)
;
_chemical_name_common            ?
_chemical_name_systematic        SM569
_chemical_formula_moiety         'C8 H4 F3 I N2 O3'
_chemical_formula_sum            'C8 H4 F3 I N2 O3'
_chemical_formula_weight         360.03
_chemical_melting_point          117-119
_chemical_oxdiff_formula         'C20 H16 F12 I4 N20 O12 '
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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_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                   4.9637(2)
_cell_length_b                   20.0442(7)
_cell_length_c                   10.3335(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.298(4)
_cell_angle_gamma                90
_cell_volume                     1008.19(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4927
_cell_measurement_temperature    93
_cell_measurement_theta_max      72.8460
_cell_measurement_theta_min      4.4010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    25.461
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.10978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.32e (Rigaku Oxford Diffraction, 2017)
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    2.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             680
_exptl_crystal_preparation       condensation
_exptl_crystal_recrystallization_method pyridine-ether
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9201
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.260
_diffrn_reflns_theta_min         4.412
_diffrn_ambient_temperature      93
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00  90.00   0.50    0.50    --    0.90  29.00 120.00  356
  2  ω    -84.00 -38.00   0.50    1.04    --    5.00  60.00   0.00   92
  3  ω   -188.00 -35.00   0.50    1.04    --  -98.40  57.00  90.00  306
  4  ω   -188.00 -35.00   0.50    1.04    --  -98.40  57.00  60.00  306
  5  ω   -188.00  -9.00   0.50    1.04    --  -98.40  43.00 150.00  358
  6  ω   -188.00 -35.00   0.50    1.04    --  -98.40  57.00  60.00  306
  7  ω   -188.00 -38.00   0.50    1.04    --  -98.40  60.00 150.00  300
  8  ω   -188.00 -38.00   0.50    1.04    --  -98.40  60.00   0.00  300
  9  ω    -90.00 -38.00   0.50    0.50    --   -0.90  60.00  90.00  104
 10  ω   -188.00-110.00   0.50    1.04    --  -98.40   0.00 150.00  156
 11  ω   -188.00  -9.00   0.50    1.04    --  -98.40   0.00   0.00  358
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0165057000
_diffrn_orient_matrix_UB_12      -0.0653566000
_diffrn_orient_matrix_UB_13      0.0796123000
_diffrn_orient_matrix_UB_21      -0.0346352000
_diffrn_orient_matrix_UB_22      -0.0404306000
_diffrn_orient_matrix_UB_23      -0.1289541000
_diffrn_orient_matrix_UB_31      0.3142264000
_diffrn_orient_matrix_UB_32      -0.0010419000
_diffrn_orient_matrix_UB_33      0.0115457000
_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'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1908
_reflns_number_total             1959
_reflns_odcompleteness_completeness 99.30
_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 1.171.39.32e (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32e (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32e (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.497
_refine_diff_density_min         -3.623
_refine_diff_density_rms         0.268
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1959
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0641
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1324P)²+3.8932P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1774
_refine_ls_wR_factor_ref         0.1789
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C4(H4), C3(H3)
;
_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
I7 I 0.53740(9) 0.38428(2) 0.47071(4) 0.0265(3) Uani 1 1 d . . . . .
F13 F 1.0963(12) 0.4471(3) 0.1789(6) 0.0424(12) Uani 1 1 d . . . . .
F11 F 0.7302(12) 0.5024(3) 0.1035(5) 0.0456(12) Uani 1 1 d . . . . .
F12 F 1.0492(14) 0.5465(3) 0.2492(6) 0.0520(15) Uani 1 1 d . . . . .
O17 O 0.2414(11) 0.3186(3) 0.6188(5) 0.0317(11) Uani 1 1 d . . . . .
O16 O 0.1610(12) 0.2165(3) 0.6668(6) 0.0363(13) Uani 1 1 d . . . . .
O14 O 0.6705(17) 0.5062(3) 0.3862(7) 0.0480(18) Uani 1 1 d . . . . .
N15 N 0.2733(13) 0.2574(3) 0.6082(6) 0.0272(13) Uani 1 1 d . . . . .
N8 N 0.7680(14) 0.3994(3) 0.3310(6) 0.0278(13) Uani 1 1 d . . . . .
C2 C 0.4522(13) 0.2349(4) 0.5222(6) 0.0248(16) Uani 1 1 d . . . . .
C1 C 0.5863(15) 0.2805(3) 0.4536(7) 0.0217(13) Uani 1 1 d . . . . .
C5 C 0.7828(15) 0.1880(4) 0.3578(7) 0.0273(15) Uani 1 1 d . . . . .
H5 H 0.897184 0.171440 0.301334 0.033 Uiso 1 1 calc R . . . .
C6 C 0.7515(15) 0.2564(4) 0.3694(7) 0.0235(14) Uani 1 1 d . . . . .
H6 H 0.841316 0.286386 0.320583 0.028 Uiso 1 1 calc R . . . .
C4 C 0.6518(15) 0.1435(4) 0.4262(7) 0.0244(14) Uani 1 1 d . . . . .
H4 H 0.675438 0.096875 0.416080 0.029 Uiso 1 1 calc R . . . .
C3 C 0.4867(16) 0.1665(4) 0.5093(8) 0.0290(16) Uani 1 1 d . . . . .
H3 H 0.397269 0.135958 0.557207 0.035 Uiso 1 1 calc R . . . .
C10 C 0.9196(18) 0.4893(4) 0.2150(8) 0.0335(16) Uani 1 1 d . . . . .
C9 C 0.7751(17) 0.4646(4) 0.3226(8) 0.0314(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
I7 0.0262(4) 0.0251(4) 0.0293(4) -0.00199(13) 0.0085(2) 0.00315(14)
F13 0.044(3) 0.041(3) 0.049(3) 0.006(2) 0.027(2) 0.004(2)
F11 0.051(3) 0.050(3) 0.035(2) 0.010(2) 0.005(2) 0.008(2)
F12 0.071(4) 0.038(3) 0.052(3) -0.008(2) 0.026(3) -0.021(3)
O17 0.028(3) 0.037(3) 0.030(3) -0.003(2) 0.005(2) 0.001(2)
O16 0.030(3) 0.047(4) 0.033(3) -0.001(2) 0.009(2) -0.004(2)
O14 0.068(5) 0.032(3) 0.053(3) -0.004(3) 0.035(4) 0.007(3)
N15 0.021(3) 0.038(3) 0.023(3) 0.003(3) 0.003(2) -0.002(3)
N8 0.027(3) 0.029(3) 0.028(3) 0.002(2) 0.007(3) 0.001(3)
C2 0.021(4) 0.031(4) 0.021(3) -0.003(2) 0.000(3) -0.001(2)
C1 0.023(3) 0.016(3) 0.025(3) -0.001(2) 0.002(3) 0.007(2)
C5 0.025(4) 0.031(4) 0.028(3) -0.004(3) 0.009(3) 0.000(3)
C6 0.021(3) 0.027(3) 0.023(3) -0.001(3) 0.004(3) -0.002(3)
C4 0.022(4) 0.028(4) 0.026(3) -0.003(3) 0.009(3) -0.002(3)
C3 0.027(4) 0.025(4) 0.036(4) 0.001(3) 0.010(3) 0.003(3)
C10 0.038(4) 0.027(3) 0.035(4) -0.003(3) 0.006(3) -0.003(3)
C9 0.031(4) 0.030(4) 0.032(4) -0.006(3) 0.001(3) 0.005(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
I7 N8 2.033(7) . ?
I7 C1 2.106(6) . ?
F13 C10 1.324(10) . ?
F11 C10 1.362(10) . ?
F12 C10 1.329(9) . ?
O17 N15 1.244(9) . ?
O16 N15 1.218(9) . ?
O14 C9 1.237(9) . ?
N15 C2 1.446(9) . ?
N8 C9 1.310(11) . ?
C2 C1 1.401(10) . ?
C2 C3 1.392(12) . ?
C1 C6 1.394(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(10) . ?
C5 C4 1.378(10) . ?
C6 H6 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.377(12) . ?
C3 H3 0.9500 . ?
C10 C9 1.520(12) . ?

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
N8 I7 C1 89.9(3) . . ?
O17 N15 C2 117.8(6) . . ?
O16 N15 O17 122.8(7) . . ?
O16 N15 C2 119.4(7) . . ?
C9 N8 I7 102.8(5) . . ?
C1 C2 N15 121.1(7) . . ?
C3 C2 N15 117.9(7) . . ?
C3 C2 C1 121.0(7) . . ?
C2 C1 I7 121.8(6) . . ?
C6 C1 I7 119.1(5) . . ?
C6 C1 C2 119.0(6) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.5(7) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 C1 119.1(7) . . ?
C5 C6 H6 120.5 . . ?
C5 C4 H4 119.9 . . ?
C3 C4 C5 120.1(7) . . ?
C3 C4 H4 119.9 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.3(8) . . ?
C4 C3 H3 120.4 . . ?
F13 C10 F11 105.7(6) . . ?
F13 C10 F12 108.3(7) . . ?
F13 C10 C9 115.6(6) . . ?
F11 C10 C9 109.6(7) . . ?
F12 C10 F11 106.1(6) . . ?
F12 C10 C9 111.1(7) . . ?
O14 C9 N8 128.1(8) . . ?
O14 C9 C10 118.5(7) . . ?
N8 C9 C10 113.3(7) . . ?

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
I7 N8 C9 O14 1.2(11) . . . . ?
I7 N8 C9 C10 -175.4(6) . . . . ?
I7 C1 C6 C5 -179.8(5) . . . . ?
F13 C10 C9 O14 159.9(8) . . . . ?
F13 C10 C9 N8 -23.1(10) . . . . ?
F11 C10 C9 O14 -80.8(9) . . . . ?
F11 C10 C9 N8 96.1(8) . . . . ?
F12 C10 C9 O14 36.1(11) . . . . ?
F12 C10 C9 N8 -147.0(7) . . . . ?
O17 N15 C2 C1 0.3(9) . . . . ?
O17 N15 C2 C3 -179.5(6) . . . . ?
O16 N15 C2 C1 -179.6(6) . . . . ?
O16 N15 C2 C3 0.5(10) . . . . ?
N15 C2 C1 I7 0.0(8) . . . . ?
N15 C2 C1 C6 -178.5(6) . . . . ?
N15 C2 C3 C4 178.8(7) . . . . ?
C2 C1 C6 C5 -1.3(10) . . . . ?
C1 C2 C3 C4 -1.0(11) . . . . ?
C5 C4 C3 C2 0.6(11) . . . . ?
C6 C5 C4 C3 -0.5(11) . . . . ?
C4 C5 C6 C1 0.8(11) . . . . ?
C3 C2 C1 I7 179.8(5) . . . . ?
C3 C2 C1 C6 1.4(10) . . . . ?

_shelx_res_file                  
;
TITL exp_218_a.res in P2(1)/c
    exp_218.res
    created by SHELXL-2016/6 at 23:27:26 on 12-Oct-2017
REM Old TITL exp_218 in P2(1)/c
REM SHELXT solution in P2(1)/c
REM R1 0.087, Rweak 0.007, Alpha 0.033, Orientation as input
REM Formula found by SHELXT: C9 N15 O3 F3 I
CELL 1.54184 4.9637 20.0442 10.3335 90 101.298 90
ZERR 4 0.0002 0.0007 0.0004 0 0.004 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H F I N O
UNIT 32 16 12 4 8 12

L.S. 4
PLAN  5
TEMP -180.15
BOND $H
LIST 6
MORE -1
CONF
fmap 2
ACTA
REM <olex2.extras>
REM <HklSrc "%.\\exp_218.hkl">
REM </olex2.extras>

WGHT    0.132400    3.893200
FVAR       2.17937
I7    4    0.537403    0.384278    0.470712    11.00000    0.02622    0.02514 =
         0.02926   -0.00199    0.00847    0.00315
F13   3    1.096273    0.447063    0.178926    11.00000    0.04447    0.04097 =
         0.04900    0.00637    0.02665    0.00446
F11   3    0.730183    0.502397    0.103468    11.00000    0.05056    0.05030 =
         0.03478    0.00999    0.00520    0.00803
F12   3    1.049247    0.546509    0.249211    11.00000    0.07087    0.03843 =
         0.05235   -0.00847    0.02617   -0.02143
O17   6    0.241362    0.318619    0.618790    11.00000    0.02833    0.03657 =
         0.03013   -0.00339    0.00539    0.00064
O16   6    0.160975    0.216529    0.666789    11.00000    0.02976    0.04707 =
         0.03347   -0.00082    0.00939   -0.00423
O14   6    0.670492    0.506226    0.386241    11.00000    0.06821    0.03207 =
         0.05318   -0.00406    0.03530    0.00710
N15   5    0.273321    0.257442    0.608162    11.00000    0.02059    0.03787 =
         0.02272    0.00270    0.00349   -0.00169
N8    5    0.767997    0.399425    0.331042    11.00000    0.02711    0.02865 =
         0.02832    0.00246    0.00696    0.00136
C2    1    0.452195    0.234920    0.522161    11.00000    0.02078    0.03083 =
         0.02101   -0.00340    0.00005   -0.00089
C1    1    0.586308    0.280500    0.453625    11.00000    0.02302    0.01587 =
         0.02491   -0.00077    0.00165    0.00663
C5    1    0.782760    0.187978    0.357780    11.00000    0.02471    0.03061 =
         0.02806   -0.00393    0.00852   -0.00024
AFIX  43
H5    2    0.897184    0.171440    0.301334    11.00000   -1.20000
AFIX   0
C6    1    0.751452    0.256404    0.369378    11.00000    0.02145    0.02654 =
         0.02271   -0.00107    0.00448   -0.00211
AFIX  43
H6    2    0.841316    0.286386    0.320583    11.00000   -1.20000
AFIX   0
C4    1    0.651787    0.143488    0.426209    11.00000    0.02196    0.02758 =
         0.02562   -0.00349    0.00913   -0.00197
AFIX  43
H4    2    0.675438    0.096875    0.416080    11.00000   -1.20000
AFIX   0
C3    1    0.486665    0.166465    0.509256    11.00000    0.02735    0.02517 =
         0.03592    0.00094    0.00952    0.00257
AFIX  43
H3    2    0.397269    0.135958    0.557207    11.00000   -1.20000
AFIX   0
C10   1    0.919594    0.489294    0.214951    11.00000    0.03849    0.02683 =
         0.03465   -0.00273    0.00555   -0.00343
C9    1    0.775065    0.464605    0.322619    11.00000    0.03064    0.02985 =
         0.03178   -0.00615    0.00147    0.00465
HKLF 4




REM  exp_218_a.res in P2(1)/c
REM R1 =  0.0641 for    1908 Fo > 4sig(Fo)  and  0.0650 for all    1959 data
REM    154 parameters refined using      0 restraints

END

WGHT      0.1326      3.9041

REM Highest difference peak  3.497,  deepest hole -3.623,  1-sigma level  0.268
Q1    1   0.4434  0.3672  0.5284  11.00000  0.05    3.50
Q2    1   0.6564  0.4145  0.3938  11.00000  0.05    1.83
Q3    1   0.6477  0.3575  0.4134  11.00000  0.05    1.65
Q4    1   0.8176  0.3860  0.4773  11.00000  0.05    1.64
Q5    1   0.2571  0.3845  0.4614  11.00000  0.05    1.57
;
_shelx_res_checksum              93317
_shelx_SHELXL_version_number     2016/6
_olex2_exptl_crystal_mounting_method loop
_olex2_submission_original_sample_id SM569
_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 8.300
_oxdiff_exptl_absorpt_empirical_full_min 0.555
