# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_427_sw-3
_database_code_depnum_ccdc_archive 'CCDC 2386589'
loop_
_audit_author_name
_audit_author_address
'Muhammad Nadeem Akhtar'
;The Islamia University of Bahawalpur
Pakistan
;
_audit_update_record             
;
2024-09-24 deposited with the CCDC.	2025-01-15 downloaded from the CCDC.
;
_audit_creation_date             2023-12-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H12 Cu N2 O2, Cl O4'
_chemical_formula_sum            'C12 H12 Cl Cu N2 O6'
_chemical_formula_weight         379.23
_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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   7.0255(8)
_cell_length_b                   13.8315(14)
_cell_length_c                   14.2849(15)
_cell_angle_alpha                90
_cell_angle_beta                 99.029(11)
_cell_angle_gamma                90
_cell_volume                     1370.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2007
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.5000
_cell_measurement_theta_min      4.4330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.367
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2865
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        66.584
_diffrn_reflns_theta_max         66.584
_diffrn_reflns_theta_min         4.477
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2576
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  65.00   1.00    5.00    --   41.75 -57.00 -30.00   94
  2  ω     47.00  92.00   1.00    5.00    --   41.75-125.00 -30.00   45
  3  ω     75.00 116.00   1.00   10.00    --  111.00-111.00  90.00   41
  4  ω    102.00 128.00   1.00   10.00    --  111.00 -30.00  60.00   26
  5  ω     92.00 178.00   1.00   10.00    --  111.00  30.00  60.00   86
  6  ω    102.00 138.00   1.00   10.00    --  111.00 -77.00 -90.00   36
  7  ω     73.00 103.00   1.00   10.00    --  111.00-111.00 -90.00   30
  8  ω     54.00 105.00   1.00   10.00    --  111.00-111.00   0.00   51
  9  ω     40.00  70.00   1.00   10.00    --  111.00-111.00 -90.00   30
 10  ω     35.00  82.00   1.00   10.00    --  111.00 -77.00 -90.00   47
 11  ω     36.00 127.00   1.00   10.00    --  111.00 -30.00-120.00   91
 12  ω    149.00 175.00   1.00   10.00    --  111.00  15.00-180.00   26
 13  ω    151.00 177.00   1.00   10.00    --  111.00  30.00-120.00   26
 14  ω     88.00 125.00   1.00   10.00    --  111.00  30.00-120.00   37
 15  ω     63.00 140.00   1.00   10.00    --  111.00  15.00-180.00   77
 16  ω     39.00 127.00   1.00   10.00    --  111.00 -61.00  30.00   88
 17  ω     44.00 109.00   1.00   10.00    --  111.00 -77.00 150.00   65
 18  ω     19.00 113.00   1.00    5.00    --   41.75  57.00 120.00   94
 19  ω    -38.00 -13.00   1.00    5.00    --  -41.75 -77.00 120.00   25
 20  ω    -65.00  30.00   1.00    5.00    --  -41.75  37.00 -90.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0117119000
_diffrn_orient_matrix_UB_12      0.0910443000
_diffrn_orient_matrix_UB_13      0.0609763000
_diffrn_orient_matrix_UB_21      -0.0966518000
_diffrn_orient_matrix_UB_22      0.0555034000
_diffrn_orient_matrix_UB_23      -0.0884037000
_diffrn_orient_matrix_UB_31      -0.1995148000
_diffrn_orient_matrix_UB_32      -0.0320268000
_diffrn_orient_matrix_UB_33      0.0200639000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1096
_reflns_number_total             1188
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1188
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0607
_refine_ls_restrained_S_all      1.137
_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)+(0.0916P)²+10.2412P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1693
_refine_ls_wR_factor_ref         0.1791
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C4(H4), C3(H3)
;
_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
Cu1 Cu 0.250000 0.20070(6) 0.500000 0.0263(4) Uani 1 2 d S T P . .
Cl1 Cl 0.750000 0.13961(11) 0.500000 0.0275(5) Uani 1 2 d S T P . .
O1 O 0.1589(5) 0.1037(2) 0.4022(2) 0.0279(8) Uani 1 1 d . . . . .
H1A H 0.045419 0.085179 0.408251 0.042 Uiso 1 1 d R U . . .
H1B H 0.227279 0.052498 0.411652 0.042 Uiso 1 1 d R U . . .
O3 O 0.5827(5) 0.1979(2) 0.4629(3) 0.0343(9) Uani 1 1 d . . . . .
O2 O 0.8003(5) 0.0756(3) 0.4229(3) 0.0331(9) Uani 1 1 d . . . . .
N1 N 0.3278(6) 0.3101(3) 0.5905(3) 0.0277(9) Uani 1 1 d . . . . .
C1 C 0.2935(7) 0.3978(3) 0.5498(4) 0.0283(11) Uani 1 1 d . . . . .
C2 C 0.3338(8) 0.4851(4) 0.5969(4) 0.0363(13) Uani 1 1 d . . . . .
C6 C 0.4085(9) 0.3075(4) 0.6811(4) 0.0378(13) Uani 1 1 d . . . . .
H6 H 0.434615 0.247585 0.709730 0.045 Uiso 1 1 calc R U . . .
C5 C 0.4557(9) 0.3902(5) 0.7350(4) 0.0466(15) Uani 1 1 d . . . . .
H5 H 0.511681 0.385448 0.798247 0.056 Uiso 1 1 calc R U . . .
C4 C 0.4183(10) 0.4788(4) 0.6932(5) 0.0446(15) Uani 1 1 d . . . . .
H4 H 0.448604 0.534840 0.728329 0.054 Uiso 1 1 calc R U . . .
C3 C 0.2891(9) 0.5741(4) 0.5463(5) 0.0447(15) Uani 1 1 d . . . . .
H3 H 0.314380 0.632629 0.577845 0.054 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
Cu1 0.0395(7) 0.0127(6) 0.0284(6) 0.000 0.0105(4) 0.000
Cl1 0.0302(9) 0.0168(8) 0.0379(9) 0.000 0.0125(7) 0.000
O1 0.0315(19) 0.0172(16) 0.0364(18) -0.0058(13) 0.0099(15) -0.0009(14)
O3 0.032(2) 0.0250(19) 0.048(2) 0.0097(15) 0.0138(16) 0.0065(14)
O2 0.042(2) 0.0234(18) 0.038(2) -0.0064(14) 0.0186(16) -0.0030(15)
N1 0.035(2) 0.021(2) 0.031(2) -0.0023(16) 0.0147(18) -0.0023(17)
C1 0.034(3) 0.020(2) 0.036(3) -0.001(2) 0.020(2) -0.001(2)
C2 0.040(3) 0.024(3) 0.050(3) -0.008(2) 0.026(3) -0.001(2)
C6 0.050(3) 0.034(3) 0.032(3) 0.001(2) 0.013(2) 0.000(2)
C5 0.048(3) 0.059(4) 0.033(3) -0.012(3) 0.007(2) -0.007(3)
C4 0.054(4) 0.036(3) 0.048(3) -0.020(3) 0.021(3) -0.009(3)
C3 0.056(4) 0.019(2) 0.069(4) -0.006(2) 0.039(3) -0.003(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
Cu1 O1 1.970(3) . ?
Cu1 O1 1.970(3) 2_556 ?
Cu1 N1 2.009(4) . ?
Cu1 N1 2.009(4) 2_556 ?
Cl1 O3 1.454(4) 2_656 ?
Cl1 O3 1.454(4) . ?
Cl1 O2 1.498(3) . ?
Cl1 O2 1.498(3) 2_656 ?
O1 H1A 0.8548 . ?
O1 H1B 0.8549 . ?
N1 C1 1.350(6) . ?
N1 C6 1.329(7) . ?
C1 C1 1.457(10) 2_556 ?
C1 C2 1.390(7) . ?
C2 C4 1.413(9) . ?
C2 C3 1.437(8) . ?
C6 H6 0.9300 . ?
C6 C5 1.389(8) . ?
C5 H5 0.9300 . ?
C5 C4 1.370(9) . ?
C4 H4 0.9300 . ?
C3 C3 1.351(14) 2_556 ?
C3 H3 0.9300 . ?

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
O1 Cu1 O1 94.2(2) . 2_556 ?
O1 Cu1 N1 91.77(16) . 2_556 ?
O1 Cu1 N1 173.91(16) 2_556 2_556 ?
O1 Cu1 N1 173.91(16) . . ?
O1 Cu1 N1 91.77(16) 2_556 . ?
N1 Cu1 N1 82.3(2) 2_556 . ?
O3 Cl1 O3 112.7(3) . 2_656 ?
O3 Cl1 O2 108.9(2) . 2_656 ?
O3 Cl1 O2 109.3(2) 2_656 2_656 ?
O3 Cl1 O2 109.3(2) . . ?
O3 Cl1 O2 108.9(2) 2_656 . ?
O2 Cl1 O2 107.6(3) . 2_656 ?
Cu1 O1 H1A 109.7 . . ?
Cu1 O1 H1B 109.9 . . ?
H1A O1 H1B 104.2 . . ?
C1 N1 Cu1 112.8(3) . . ?
C6 N1 Cu1 129.6(4) . . ?
C6 N1 C1 117.6(4) . . ?
N1 C1 C1 116.1(3) . 2_556 ?
N1 C1 C2 124.2(5) . . ?
C2 C1 C1 119.7(3) . 2_556 ?
C1 C2 C4 116.1(5) . . ?
C1 C2 C3 119.2(6) . . ?
C4 C2 C3 124.6(5) . . ?
N1 C6 H6 118.5 . . ?
N1 C6 C5 123.1(5) . . ?
C5 C6 H6 118.5 . . ?
C6 C5 H5 120.6 . . ?
C4 C5 C6 118.8(5) . . ?
C4 C5 H5 120.6 . . ?
C2 C4 H4 119.9 . . ?
C5 C4 C2 120.1(5) . . ?
C5 C4 H4 119.9 . . ?
C2 C3 H3 119.5 . . ?
C3 C3 C2 121.1(4) 2_556 . ?
C3 C3 H3 119.5 2_556 . ?

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
Cu1 N1 C1 C1 0.6(7) . . . 2_556 ?
Cu1 N1 C1 C2 179.8(4) . . . . ?
Cu1 N1 C6 C5 179.6(4) . . . . ?
N1 C1 C2 C4 0.9(8) . . . . ?
N1 C1 C2 C3 -179.4(5) . . . . ?
N1 C6 C5 C4 -0.2(9) . . . . ?
C1 N1 C6 C5 0.9(8) . . . . ?
C1 C1 C2 C4 -179.9(5) 2_556 . . . ?
C1 C1 C2 C3 -0.2(9) 2_556 . . . ?
C1 C2 C4 C5 -0.1(8) . . . . ?
C1 C2 C3 C3 -0.8(10) . . . 2_556 ?
C6 N1 C1 C1 179.5(5) . . . 2_556 ?
C6 N1 C1 C2 -1.3(8) . . . . ?
C6 C5 C4 C2 -0.2(9) . . . . ?
C4 C2 C3 C3 179.0(7) . . . 2_556 ?
C3 C2 C4 C5 -179.8(6) . . . . ?

_shelx_res_file                  
;
TITL exp_427_sw-3_a.res in I2/a
    exp_427_sw-3.res
    created by SHELXL-2019/3 at 00:38:25 on 16-Dec-2023
REM Old TITL exp_427_SW-3 in I2/a #15
REM SHELXT solution in I2/a: R1 0.211, Rweak 0.008, Alpha 0.035
REM <I/s> 2.446 for 57 systematic absences, Orientation as input
REM Formula found by SHELXT: Cu O4 C6
CELL 1.54184 7.0255 13.8315 14.2849 90 99.029 90
ZERR 4 0.0008 0.0014 0.0015 0 0.011 0
LATT 2
SYMM 0.5-X,+Y,-Z
SFAC C H Cl Cu N O
UNIT 48 48 4 4 8 24

L.S. 10
PLAN  5
CONF
BOND
list 4
MORE -1
BOND $H
fmap 2
ACTA
SHEL 9999 0.84
OMIT -7 9 2
OMIT -7 9 4
OMIT -7 10 1
OMIT 0 9 3
OMIT 2 6 2
OMIT 5 9 4
OMIT 6 0 4
OMIT 6 0 6
OMIT 6 0 8
OMIT 6 1 5
OMIT 6 2 6
OMIT 6 3 5
OMIT 6 12 0
OMIT 7 8 3
OMIT 7 9 0
REM <olex2.extras>
REM <HklSrc "%.\\exp_427_SW-3.hkl">
REM </olex2.extras>

WGHT    0.091600   10.241200
FVAR       0.48190
CU1   4    0.250000    0.200696    0.500000    10.50000    0.03953    0.01274 =
         0.02836    0.00000    0.01055    0.00000
CL1   3    0.750000    0.139608    0.500000    10.50000    0.03024    0.01678 =
         0.03786    0.00000    0.01249    0.00000
O1    6    0.158890    0.103728    0.402162    11.00000    0.03149    0.01719 =
         0.03638   -0.00578    0.00987   -0.00091
AFIX   7
H1A   2    0.045419    0.085179    0.408251    11.00000   -1.50000
H1B   2    0.227279    0.052498    0.411652    11.00000   -1.50000
AFIX   0
O3    6    0.582746    0.197861    0.462946    11.00000    0.03213    0.02504 =
         0.04806    0.00974    0.01375    0.00646
O2    6    0.800334    0.075629    0.422869    11.00000    0.04177    0.02337 =
         0.03824   -0.00643    0.01856   -0.00302
N1    5    0.327786    0.310062    0.590478    11.00000    0.03481    0.02078 =
         0.03056   -0.00228    0.01473   -0.00230
C1    1    0.293529    0.397764    0.549757    11.00000    0.03381    0.02020 =
         0.03575   -0.00143    0.02044   -0.00093
C2    1    0.333779    0.485094    0.596929    11.00000    0.04032    0.02402 =
         0.05042   -0.00763    0.02568   -0.00098
C6    1    0.408512    0.307525    0.681081    11.00000    0.05003    0.03391 =
         0.03164    0.00074    0.01300   -0.00008
AFIX  43
H6    2    0.434615    0.247585    0.709730    11.00000   -1.20000
AFIX   0
C5    1    0.455688    0.390164    0.734951    11.00000    0.04791    0.05906 =
         0.03313   -0.01160    0.00743   -0.00658
AFIX  43
H5    2    0.511681    0.385448    0.798247    11.00000   -1.20000
AFIX   0
C4    1    0.418295    0.478769    0.693214    11.00000    0.05375    0.03618 =
         0.04817   -0.01956    0.02105   -0.00861
AFIX  43
H4    2    0.448604    0.534840    0.728329    11.00000   -1.20000
AFIX   0
C3    1    0.289079    0.574092    0.546311    11.00000    0.05601    0.01861 =
         0.06890   -0.00612    0.03926   -0.00335
AFIX  43
H3    2    0.314380    0.632629    0.577845    11.00000   -1.20000
AFIX   0
HKLF 4




REM  exp_427_sw-3_a.res in I2/a
REM wR2 = 0.1791, GooF = S = 1.137, Restrained GooF = 1.137 for all data
REM R1 = 0.0607 for 1096 Fo > 4sig(Fo) and 0.0670 for all 1188 data
REM 102 parameters refined using 0 restraints

END

WGHT      0.0916     10.2413

REM Highest difference peak  0.735,  deepest hole -0.607,  1-sigma level  0.137
Q1    1   0.2226  0.2129  0.4414  11.00000  0.05    0.73
Q2    1   0.3727  0.1956  0.4566  11.00000  0.05    0.71
Q3    1   0.0726  0.2001  0.4635  11.00000  0.05    0.59
Q4    1   0.5775  0.1408  0.4626  11.00000  0.05    0.56
Q5    1   0.4392  0.1491  0.4273  11.00000  0.05    0.49
;
_shelx_res_checksum              27717
_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 6.026
_oxdiff_exptl_absorpt_empirical_full_min 0.425
