# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_201226cl3acetophenon_autored
_database_code_depnum_ccdc_archive 'CCDC 2084160'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D1CE00724F 2021
loop_
_audit_author_name
_audit_author_address
'Sotaro Kusumoto'
;Kanagawa University
Japan
;
_audit_update_record             
;
2021-05-17 deposited with the CCDC.	2021-07-29 downloaded from the CCDC.
;
_audit_creation_date             2021-05-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H5 Cl3 O'
_chemical_formula_sum            'C8 H5 Cl3 O'
_chemical_formula_weight         223.47
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cl C O'
_chemical_oxdiff_usercomment     -120
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'
Cl Cl 0.1484 0.1585 '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'

_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           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   3.6879(8)
_cell_length_b                   11.923(2)
_cell_length_c                   9.1300(18)
_cell_angle_alpha                90
_cell_angle_beta                 97.392(19)
_cell_angle_gamma                90
_cell_volume                     398.13(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2106
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.7890
_cell_measurement_theta_min      2.7570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.086
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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    1.864
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             224
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 3 -13 0.0860
0 -17 1 0.0396
5 0 -1 0.3768
0 17 -1 0.0210
-5 2 1 0.1136
0 -3 13 0.0742
5 3 -1 0.3651

_exptl_crystal_size_max          0.502
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.092
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
-0.0074 2.7428 -12.5857 -0.0000 -1.0000 -0.0000
-0.2956 -16.7683 0.6274 0.9531 0.2026 0.2249
5.2000 -0.1598 -1.2044 0.1770 0.0376 -0.9835
-0.1458 16.7853 -0.5253 -0.9683 -0.2058 -0.1414
-5.1774 1.5347 1.1534 -0.2552 -0.0542 0.9654
-0.1975 -2.8558 12.6271 0.0000 0.9992 0.0400
5.1197 2.7445 -0.6737 0.0000 0.0487 -0.9988

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2421
_diffrn_reflns_point_group_measured_fraction_full 0.868
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.364
_diffrn_reflns_theta_min         2.825
_diffrn_ambient_temperature      150
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  64.00   0.50   45.00    --   20.00  54.00-120.00  160
  2  ω     69.00 109.00   0.50   45.00    --   20.00  54.00-120.00   80
  3  ω    -74.00  62.00   0.50   45.00    --   20.00  54.00   0.00  272
  4  ω     77.00 103.00   0.50   45.00    --   20.00  54.00   0.00   52
  5  ω    -24.00   1.00   0.50   45.00    --   20.00  54.00  90.00   50
  6  ω     23.00  54.00   0.50   45.00    --   20.00  54.00  90.00   62
  7  ω    -66.00 -41.00   0.50   45.00    --   20.00  54.00-180.00   50
  8  ω      8.00  33.00   0.50   45.00    --   20.00  54.00-180.00   50
  9  ω     74.00  99.00   0.50   45.00    --   20.00  54.00-180.00   50
 10  ω    -73.00 -35.00   0.50   45.00    --   20.00  54.00 -90.00   76
 11  ω    -72.00 -45.00   0.50   45.00    --   20.00  54.00-120.00   54
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0293397000
_diffrn_orient_matrix_UB_12      -0.0578285000
_diffrn_orient_matrix_UB_13      -0.0126198000
_diffrn_orient_matrix_UB_21      0.0248537000
_diffrn_orient_matrix_UB_22      -0.0096258000
_diffrn_orient_matrix_UB_23      0.0773430000
_diffrn_orient_matrix_UB_31      -0.1899316000
_diffrn_orient_matrix_UB_32      -0.0101405000
_diffrn_orient_matrix_UB_33      -0.0020983000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.707
_reflns_Friedel_fraction_full    0.740
_reflns_Friedel_fraction_max     0.715
_reflns_number_gt                1329
_reflns_number_total             1403
_reflns_odcompleteness_completeness 99.31
_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 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 
;
 Flack x determined using 524 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.09(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1403
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      1.043
_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)+(0.0655P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1022
_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 Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_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
Cl01 Cl 0.2204(3) 0.58230(11) 0.44442(16) 0.0266(3) Uani 1 1 d . . . . .
Cl02 Cl 0.9035(4) 0.84251(12) 0.85104(16) 0.0291(3) Uani 1 1 d . . . . .
Cl03 Cl 0.5691(4) 0.61672(11) 0.75749(16) 0.0300(4) Uani 1 1 d . . . . .
O004 O 0.0944(15) 0.8540(4) 0.1808(5) 0.0377(11) Uani 1 1 d . . . . .
C1 C 0.4128(14) 0.7904(4) 0.3930(6) 0.0214(12) Uani 1 1 d . . . . .
C7 C 0.2743(15) 0.7808(5) 0.2359(6) 0.0244(12) Uani 1 1 d . . . . .
C5 C 0.5670(15) 0.7210(5) 0.6345(6) 0.0211(10) Uani 1 1 d . . . . .
C8 C 0.3794(18) 0.6861(5) 0.1494(7) 0.0314(13) Uani 1 1 d . . . . .
H8A H 0.181988 0.630562 0.138452 0.047 Uiso 1 1 calc R U . . .
H8B H 0.602467 0.651812 0.200105 0.047 Uiso 1 1 calc R U . . .
H8C H 0.424317 0.712423 0.051686 0.047 Uiso 1 1 calc R U . . .
C2 C 0.5462(16) 0.8918(5) 0.4403(7) 0.0258(12) Uani 1 1 d . . . . .
H2 H 0.530763 0.952878 0.372854 0.031 Uiso 1 1 calc R U . . .
C6 C 0.4181(14) 0.7061(4) 0.4933(6) 0.0200(10) Uani 1 1 d . . . . .
C4 C 0.7103(14) 0.8223(5) 0.6774(6) 0.0215(11) Uani 1 1 d . . . . .
C3 C 0.6993(16) 0.9080(5) 0.5797(6) 0.0244(11) Uani 1 1 d . . . . .
H3 H 0.799249 0.979043 0.609889 0.029 Uiso 1 1 calc R U . . .

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
Cl01 0.0358(7) 0.0170(6) 0.0267(7) -0.0030(5) 0.0029(5) -0.0042(6)
Cl02 0.0368(7) 0.0289(7) 0.0194(7) -0.0048(5) -0.0044(5) 0.0024(6)
Cl03 0.0461(9) 0.0213(7) 0.0221(7) 0.0052(6) 0.0029(6) 0.0000(6)
O004 0.056(3) 0.030(2) 0.023(2) 0.0005(19) -0.010(2) 0.015(2)
C1 0.027(3) 0.018(3) 0.020(3) 0.001(2) 0.004(2) 0.003(2)
C7 0.029(3) 0.021(3) 0.022(3) -0.002(2) 0.000(2) -0.003(2)
C5 0.027(2) 0.019(2) 0.018(3) 0.003(2) 0.003(2) 0.003(2)
C8 0.036(3) 0.035(3) 0.023(3) -0.002(3) 0.004(2) 0.002(3)
C2 0.035(3) 0.019(3) 0.023(3) 0.001(2) 0.002(2) -0.001(2)
C6 0.023(3) 0.016(2) 0.020(2) -0.003(2) 0.003(2) 0.000(2)
C4 0.022(3) 0.023(3) 0.019(3) -0.001(2) 0.000(2) 0.003(2)
C3 0.032(3) 0.017(2) 0.024(3) 0.000(2) 0.001(2) -0.002(2)

_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
Cl01 C6 1.681(5) . ?
Cl02 C4 1.670(6) . ?
Cl03 C5 1.675(5) . ?
O004 C7 1.170(7) . ?
C1 C7 1.464(8) . ?
C1 C2 1.355(8) . ?
C1 C6 1.358(8) . ?
C7 C8 1.459(8) . ?
C5 C6 1.346(8) . ?
C5 C4 1.355(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C2 H2 0.9500 . ?
C2 C3 1.339(9) . ?
C4 C3 1.354(8) . ?
C3 H3 0.9500 . ?

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 C7 116.6(5) . . ?
C2 C1 C6 118.2(5) . . ?
C6 C1 C7 125.2(5) . . ?
O004 C7 C1 118.1(5) . . ?
O004 C7 C8 121.3(6) . . ?
C8 C7 C1 120.5(5) . . ?
C6 C5 Cl03 120.7(5) . . ?
C6 C5 C4 119.4(5) . . ?
C4 C5 Cl03 120.0(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.5(5) . . ?
C3 C2 H2 119.2 . . ?
C1 C6 Cl01 120.2(4) . . ?
C5 C6 Cl01 118.7(4) . . ?
C5 C6 C1 121.1(5) . . ?
C5 C4 Cl02 120.4(5) . . ?
C3 C4 Cl02 119.3(5) . . ?
C3 C4 C5 120.3(6) . . ?
C2 C3 C4 119.4(5) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?

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
Cl02 C4 C3 C2 179.7(4) . . . . ?
Cl03 C5 C6 Cl01 2.2(7) . . . . ?
Cl03 C5 C6 C1 179.5(4) . . . . ?
Cl03 C5 C4 Cl02 2.3(7) . . . . ?
Cl03 C5 C4 C3 -177.9(4) . . . . ?
C1 C2 C3 C4 -2.3(9) . . . . ?
C7 C1 C2 C3 -176.0(5) . . . . ?
C7 C1 C6 Cl01 -5.9(8) . . . . ?
C7 C1 C6 C5 176.8(5) . . . . ?
C5 C4 C3 C2 -0.1(9) . . . . ?
C2 C1 C7 O004 -43.0(8) . . . . ?
C2 C1 C7 C8 133.0(6) . . . . ?
C2 C1 C6 Cl01 174.2(4) . . . . ?
C2 C1 C6 C5 -3.1(8) . . . . ?
C6 C1 C7 O004 137.2(6) . . . . ?
C6 C1 C7 C8 -46.9(8) . . . . ?
C6 C1 C2 C3 3.9(9) . . . . ?
C6 C5 C4 Cl02 -178.9(4) . . . . ?
C6 C5 C4 C3 0.9(8) . . . . ?
C4 C5 C6 Cl01 -176.6(4) . . . . ?
C4 C5 C6 C1 0.8(8) . . . . ?

_shelx_res_file                  
;
TITL 201226cl3acetophenon_autored_a.res in Pc
    201226cl3acetophenon_autored.res
    created by SHELXL-2018/3 at 17:10:02 on 12-May-2021
REM Old TITL 201226Cl3acetophenon_autored in Pc
REM SHELXT solution in Pc: R1 0.097, Rweak 0.026, Alpha 0.000
REM <I/s> 0.728 for 40 systematic absences, Orientation as input
REM Flack x = -0.058 ( 0.125 ) from 534 Parsons' quotients
REM Formula found by SHELXT: C8 O Cl3
CELL 0.71073 3.6879 11.9233 9.13 90 97.392 90
ZERR 2 0.0008 0.0022 0.0018 0 0.019 0
LATT -1
SYMM +X,-Y,0.5+Z
SFAC C H Cl O
UNIT 16 10 6 2

L.S. 10
PLAN  5
TEMP -123.15
CONF
list 4
MORE -1
BOND $H
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\201226Cl3acetophenon_autored.hkl">
REM </olex2.extras>

WGHT    0.065500
FVAR       1.83064
CL01  3    0.220409    0.582297    0.444418    11.00000    0.03576    0.01699 =
         0.02674   -0.00304    0.00292   -0.00422
CL02  3    0.903516    0.842514    0.851041    11.00000    0.03678    0.02890 =
         0.01941   -0.00477   -0.00441    0.00237
CL03  3    0.569094    0.616717    0.757491    11.00000    0.04610    0.02131 =
         0.02211    0.00524    0.00290    0.00004
O004  4    0.094361    0.854012    0.180787    11.00000    0.05618    0.02960 =
         0.02345    0.00054   -0.01004    0.01483
C1    1    0.412841    0.790369    0.393042    11.00000    0.02671    0.01768 =
         0.02004    0.00136    0.00378    0.00320
C7    1    0.274281    0.780843    0.235923    11.00000    0.02929    0.02062 =
         0.02230   -0.00195   -0.00043   -0.00261
C5    1    0.567048    0.721024    0.634474    11.00000    0.02656    0.01937 =
         0.01752    0.00288    0.00295    0.00282
C8    1    0.379384    0.686143    0.149449    11.00000    0.03616    0.03537 =
         0.02256   -0.00151    0.00359    0.00168
AFIX 137
H8A   2    0.181988    0.630562    0.138452    11.00000   -1.50000
H8B   2    0.602467    0.651812    0.200105    11.00000   -1.50000
H8C   2    0.424317    0.712423    0.051686    11.00000   -1.50000
AFIX   0
C2    1    0.546239    0.891849    0.440262    11.00000    0.03456    0.01922 =
         0.02338    0.00133    0.00225   -0.00118
AFIX  43
H2    2    0.530763    0.952878    0.372854    11.00000   -1.20000
AFIX   0
C6    1    0.418076    0.706114    0.493346    11.00000    0.02345    0.01639 =
         0.02030   -0.00346    0.00287    0.00022
C4    1    0.710340    0.822254    0.677394    11.00000    0.02226    0.02280 =
         0.01886   -0.00059    0.00036    0.00265
C3    1    0.699297    0.908031    0.579724    11.00000    0.03159    0.01701 =
         0.02394   -0.00017    0.00071   -0.00218
AFIX  43
H3    2    0.799249    0.979043    0.609889    11.00000   -1.20000
AFIX   0
HKLF 4




REM  201226cl3acetophenon_autored_a.res in Pc
REM wR2 = 0.1022, GooF = S = 1.044, Restrained GooF = 1.043 for all data
REM R1 = 0.0414 for 1329 Fo > 4sig(Fo) and 0.0427 for all 1403 data
REM 110 parameters refined using 2 restraints

END

WGHT      0.0649      0.0000

REM Highest difference peak  0.362,  deepest hole -0.437,  1-sigma level  0.088
Q1    1   0.7534  0.5256  0.8380  11.00000  0.05    0.36
Q2    1   0.2074  0.4311  0.4583  11.00000  0.05    0.34
Q3    1   0.7459  0.7137  0.8543  11.00000  0.05    0.32
Q4    1   0.0475  0.4737  0.3592  11.00000  0.05    0.31
Q5    1   0.0550  0.8051  0.5283  11.00000  0.05    0.29
;
_shelx_res_checksum              6115
_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 1.964
_oxdiff_exptl_absorpt_empirical_full_min 0.545
