# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_impd_autored
_database_code_depnum_ccdc_archive 'CCDC 2482370'
loop_
_audit_author_name
_audit_author_address
'Houcine Naili'
;Faculty of Sciences of Sfax, Tunisia
Tunisia
;
_audit_update_record             
;
2025-08-23 deposited with the CCDC.	2026-02-10 downloaded from the CCDC.
;
_audit_creation_date             2023-01-03
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl3 H2 O Pd, C4 H7 N2'
_chemical_formula_sum            'C4 H9 Cl3 N2 O Pd'
_chemical_formula_weight         313.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C4 H9 Cl3 N2 O1 Pd1'
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'
N N 0.0061 0.0033 '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'
Pd Pd -0.9988 1.0072 '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                   9.0007(2)
_cell_length_b                   14.7508(4)
_cell_length_c                   7.4059(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.084(2)
_cell_angle_gamma                90
_cell_volume                     980.77(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14845
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.1240
_cell_measurement_theta_min      5.5230
_shelx_estimated_absorpt_T_max   0.652
_shelx_estimated_absorpt_T_min   0.301
_exptl_absorpt_coefficient_mu    2.658
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.188
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.77a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
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    2.126
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             608
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 18 0 0.1013
-4 0 10 0.2744
3 2 -10 0.2793
7 -15 -4 0.1284
6 -18 1 0.1296
-11 -11 -1 0.0793
10 14 0 0.0798
11 8 2 0.1174
-11 -8 -2 0.1086
8 16 -2 0.1051
-5 16 -5 0.2300
-12 6 0 0.1051
12 -6 0 0.0803
-10 -10 5 0.1779
4 20 0 0.0905
7 15 4 0.1378
-4 -20 0 0.1069

_exptl_crystal_size_max          0.594
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.176
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
-6.5357 17.8222 0.3994 -0.5559 -0.1070 0.8243
-3.7094 -0.2988 10.1801 -0.8804 -0.1628 -0.4454
3.1075 2.0333 -10.2323 0.8343 0.1538 0.5294
7.1173 -15.4810 -4.1885 0.8184 0.1550 -0.5533
6.1816 -18.0249 0.7387 0.4625 0.0897 -0.8821
-10.5248 -11.3822 -0.5223 -0.2830 0.9519 -0.1171
9.6269 13.5342 -0.3235 0.2741 -0.9240 0.2665
11.4015 7.7310 1.7457 0.2841 -0.9527 -0.1078
-11.3843 -7.8419 -1.7117 -0.2843 0.9534 0.1013
7.8375 16.1970 -1.5919 0.2485 -0.8407 0.4812
-4.5162 15.6644 -5.4958 -0.0210 0.0577 0.9981
-12.1537 5.6858 -0.1268 -0.6094 0.5739 0.5471
12.1537 -5.6858 0.1268 0.6094 -0.5739 -0.5471
-9.7965 -9.5357 5.1511 -0.6753 0.6409 -0.3649
4.2184 19.5706 0.4382 -0.1012 -0.7945 0.5987
7.3008 14.9871 3.6056 -0.1264 -0.9760 0.1775
-3.6868 -19.9007 0.0387 0.0956 0.7535 -0.6504

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0916
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14007
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.208
_diffrn_reflns_theta_min         5.393
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  45.00   0.50    0.23    --    8.45 -99.00 120.00   98
  2  ω     -4.00  45.00   0.50    0.23    --    8.45 -99.00  30.00   98
  3  ω     -4.00  25.00   0.50    0.23    --    8.45 -99.00   0.00   58
  4  ω     -4.00  45.00   0.50    0.23    --    8.45 -99.00-150.00   98
  5  ω     -4.00  45.00   0.50    0.23    --    8.45 -99.00 -90.00   98
  6  ω     -7.00  39.00   0.50    0.23    --    8.45  57.00 -90.00   92
  7  ω     -7.00  39.00   0.50    0.23    --    8.45  57.00 -30.00   92
  8  ω    -89.00 -40.00   0.50    0.23    --   -8.13 -19.00 120.00   98
  9  ω    -60.00   8.00   0.50    0.23    --   -8.13 -57.00 150.00  136
 10  ω    -86.00   6.00   0.50    0.23    --   -8.13 -51.00  -8.00  184
 11  ω    -89.00 -40.00   0.50    0.23    --   -8.13 -19.00  60.00   98
 12  ω    -24.00  73.00   0.50    0.23    --   -8.13  38.00  90.00  194
 13  ω    -22.00  70.00   0.50    0.23    --   -8.13  51.00 137.00  184
 14  ω    -24.00  39.00   0.50    0.23    --   -8.13  57.00 -30.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0446915000
_diffrn_orient_matrix_UB_12      -0.0132224000
_diffrn_orient_matrix_UB_13      -0.0705889000
_diffrn_orient_matrix_UB_21      -0.0594157000
_diffrn_orient_matrix_UB_22      -0.0269305000
_diffrn_orient_matrix_UB_23      -0.0384307000
_diffrn_orient_matrix_UB_31      -0.0268933000
_diffrn_orient_matrix_UB_32      0.0375650000
_diffrn_orient_matrix_UB_33      -0.0524445000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2320
_reflns_number_total             2517
_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 1.171.42.77a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.77a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.77a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.221
_refine_ls_extinction_coef       0.0029(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         2517
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.044
_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)+(0.0655P)²+0.5975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1063
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C2(H2A), C3(H3)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_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
Pd1 Pd 0.57869(2) 0.23571(2) 0.33188(3) 0.00966(13) Uani 1 1 d . . . . .
Cl3 Cl 0.78539(9) 0.24191(5) 0.59811(11) 0.01453(19) Uani 1 1 d . . . . .
Cl2 Cl 0.38067(9) 0.26263(5) 0.06877(11) 0.01571(19) Uani 1 1 d . . . . .
Cl1 Cl 0.59415(8) 0.06109(5) 0.29108(11) 0.01623(19) Uani 1 1 d . . . . .
O1 O 0.5952(2) 0.39656(16) 0.3682(3) 0.0169(5) Uani 1 1 d . . . . .
H1A H 0.577288 0.410705 0.475975 0.025 Uiso 1 1 d R U . . .
H1B H 0.525479 0.421745 0.302390 0.025 Uiso 1 1 d R U . . .
N1 N 0.8554(3) 0.47751(19) 0.2423(4) 0.0202(6) Uani 1 1 d . . . . .
H1 H 0.792471 0.434483 0.267644 0.024 Uiso 1 1 calc R U . . .
N2 N 1.0574(3) 0.5494(2) 0.2139(4) 0.0204(6) Uani 1 1 d . . . . .
H2 H 1.152720 0.563104 0.216558 0.024 Uiso 1 1 calc R U . . .
C2 C 0.9424(4) 0.6070(2) 0.1540(5) 0.0198(7) Uani 1 1 d . . . . .
H2A H 0.951658 0.666976 0.109309 0.024 Uiso 1 1 calc R U . . .
C4 C 1.0894(4) 0.3918(3) 0.3387(5) 0.0235(8) Uani 1 1 d . . . . .
H4A H 1.028432 0.356522 0.417784 0.035 Uiso 1 1 calc R U . . .
H4B H 1.179705 0.412745 0.407960 0.035 Uiso 1 1 calc R U . . .
H4C H 1.117003 0.353659 0.238012 0.035 Uiso 1 1 calc R U . . .
C1 C 1.0034(4) 0.4709(2) 0.2667(4) 0.0180(7) Uani 1 1 d . . . . .
C3 C 0.8150(4) 0.5609(2) 0.1719(5) 0.0203(7) Uani 1 1 d . . . . .
H3 H 0.716622 0.581939 0.141713 0.024 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
Pd1 0.01217(18) 0.00891(19) 0.00785(18) -0.00004(7) 0.00032(11) -0.00019(7)
Cl3 0.0145(4) 0.0171(4) 0.0119(4) -0.0003(3) 0.0006(3) 0.0007(3)
Cl2 0.0149(4) 0.0205(4) 0.0119(4) 0.0013(3) 0.0016(3) 0.0021(3)
Cl1 0.0162(4) 0.0125(4) 0.0200(4) -0.0003(3) 0.0010(3) -0.0012(2)
O1 0.0182(11) 0.0155(12) 0.0171(11) 0.0022(9) 0.0019(9) 0.0010(8)
N1 0.0169(13) 0.0193(14) 0.0242(15) 0.0000(11) -0.0010(11) -0.0034(10)
N2 0.0154(13) 0.0234(15) 0.0222(15) -0.0008(12) 0.0009(11) -0.0032(11)
C2 0.0208(15) 0.0192(18) 0.0193(17) -0.0003(12) 0.0009(13) 0.0013(12)
C4 0.0244(18) 0.023(2) 0.0226(19) -0.0027(13) 0.0000(15) 0.0052(12)
C1 0.0199(16) 0.0210(16) 0.0131(15) -0.0040(12) 0.0018(12) -0.0010(13)
C3 0.0182(15) 0.0220(17) 0.0208(17) -0.0006(13) 0.0027(13) 0.0017(12)

_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
Pd1 Cl3 2.6143(8) . ?
Pd1 Cl3 2.6508(9) 4_565 ?
Pd1 Cl2 2.5762(8) . ?
Pd1 Cl2 2.5886(9) 4_566 ?
Pd1 Cl1 2.5984(8) . ?
Pd1 O1 2.391(2) . ?
O1 H1A 0.8514 . ?
O1 H1B 0.8516 . ?
N1 H1 0.8800 . ?
N1 C1 1.335(4) . ?
N1 C3 1.375(4) . ?
N2 H2 0.8800 . ?
N2 C2 1.387(4) . ?
N2 C1 1.327(4) . ?
C2 H2A 0.9500 . ?
C2 C3 1.348(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C1 1.478(5) . ?
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
Cl3 Pd1 Cl3 89.62(3) . 4_565 ?
Cl2 Pd1 Cl3 172.16(3) 4_566 4_565 ?
Cl2 Pd1 Cl3 169.09(3) . . ?
Cl2 Pd1 Cl3 88.10(3) . 4_565 ?
Cl2 Pd1 Cl3 88.62(3) 4_566 . ?
Cl2 Pd1 Cl2 92.21(3) . 4_566 ?
Cl2 Pd1 Cl1 96.01(3) . . ?
Cl2 Pd1 Cl1 97.67(3) 4_566 . ?
Cl1 Pd1 Cl3 94.66(2) . . ?
Cl1 Pd1 Cl3 90.09(3) . 4_565 ?
O1 Pd1 Cl3 81.11(6) . . ?
O1 Pd1 Cl3 84.79(6) . 4_565 ?
O1 Pd1 Cl2 88.06(6) . . ?
O1 Pd1 Cl2 87.40(6) . 4_566 ?
O1 Pd1 Cl1 173.36(6) . . ?
Pd1 Cl3 Pd1 90.12(3) . 4_566 ?
Pd1 Cl2 Pd1 92.37(3) . 4_565 ?
Pd1 O1 H1A 109.5 . . ?
Pd1 O1 H1B 109.3 . . ?
H1A O1 H1B 104.4 . . ?
C1 N1 H1 124.7 . . ?
C1 N1 C3 110.6(3) . . ?
C3 N1 H1 124.7 . . ?
C2 N2 H2 124.8 . . ?
C1 N2 H2 124.8 . . ?
C1 N2 C2 110.4(3) . . ?
N2 C2 H2A 126.9 . . ?
C3 C2 N2 106.3(3) . . ?
C3 C2 H2A 126.9 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
N1 C1 C4 126.8(3) . . ?
N2 C1 N1 106.2(3) . . ?
N2 C1 C4 127.0(3) . . ?
N1 C3 H3 126.7 . . ?
C2 C3 N1 106.5(3) . . ?
C2 C3 H3 126.7 . . ?

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
N2 C2 C3 N1 0.3(4) . . . . ?
C2 N2 C1 N1 -0.3(4) . . . . ?
C2 N2 C1 C4 179.8(3) . . . . ?
C1 N1 C3 C2 -0.5(4) . . . . ?
C1 N2 C2 C3 0.0(4) . . . . ?
C3 N1 C1 N2 0.5(4) . . . . ?
C3 N1 C1 C4 -179.7(3) . . . . ?

_shelx_res_file                  
;
TITL impd_autored_a.res in P2(1)/c
    impd_autored.res
    created by SHELXL-2018/3 at 10:00:47 on 03-Jan-2023
REM Old TITL IMPd_autored in P2(1)/c
REM SHELXT solution in P2(1)/c: R1 0.052, Rweak 0.003, Alpha 0.027
REM <I/s> 0.727 for 82 systematic absences, Orientation as input
REM Formula found by SHELXT: C6 O Cl3 Pd
CELL 0.71073 9.0007 14.7508 7.4059 90 94.084 90
ZERR 4 0.0002 0.0004 0.0002 0 0.002 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H Cl N O Pd
UNIT 16 36 12 8 4 4

L.S. 4 0 0
PLAN  4
SIZE 0.176 0.233 0.594
TEMP -173.15(10)
CONF
BOND
list 4
fmap 2 53
MORE -1
BOND $H
ACTA
REM <olex2.extras>
REM <HklSrc "%.\\IMPd_autored.hkl">
REM </olex2.extras>

WGHT    0.065500    0.597500
EXTI    0.002893
FVAR       0.28662
PD1   6    0.578687    0.235713    0.331880    11.00000    0.01217    0.00891 =
         0.00785   -0.00004    0.00032   -0.00019
CL3   3    0.785392    0.241914    0.598106    11.00000    0.01451    0.01709 =
         0.01193   -0.00032    0.00061    0.00067
CL2   3    0.380666    0.262628    0.068769    11.00000    0.01491    0.02045 =
         0.01185    0.00128    0.00157    0.00214
CL1   3    0.594152    0.061090    0.291080    11.00000    0.01619    0.01252 =
         0.01995   -0.00033    0.00101   -0.00124
O1    5    0.595154    0.396564    0.368183    11.00000    0.01821    0.01546 =
         0.01714    0.00217    0.00185    0.00105
AFIX   7
H1A   2    0.577288    0.410705    0.475975    11.00000   -1.50000
H1B   2    0.525479    0.421745    0.302390    11.00000   -1.50000
AFIX   0

N1    4    0.855431    0.477507    0.242259    11.00000    0.01690    0.01927 =
         0.02421    0.00001   -0.00097   -0.00335
AFIX  43
H1    2    0.792471    0.434483    0.267644    11.00000   -1.20000
AFIX   0
N2    4    1.057418    0.549443    0.213934    11.00000    0.01537    0.02344 =
         0.02223   -0.00077    0.00093   -0.00315
AFIX  43
H2    2    1.152720    0.563104    0.216558    11.00000   -1.20000
AFIX   0
C2    1    0.942443    0.607022    0.154008    11.00000    0.02083    0.01924 =
         0.01932   -0.00034    0.00089    0.00131
AFIX  43
H2A   2    0.951658    0.666976    0.109309    11.00000   -1.20000
AFIX   0
C4    1    1.089376    0.391785    0.338685    11.00000    0.02442    0.02319 =
         0.02259   -0.00272    0.00003    0.00523
AFIX 137
H4A   2    1.028432    0.356522    0.417784    11.00000   -1.50000
H4B   2    1.179705    0.412745    0.407960    11.00000   -1.50000
H4C   2    1.117003    0.353659    0.238012    11.00000   -1.50000
AFIX   0
C1    1    1.003391    0.470858    0.266742    11.00000    0.01993    0.02104 =
         0.01312   -0.00403    0.00185   -0.00100
C3    1    0.815042    0.560924    0.171858    11.00000    0.01824    0.02202 =
         0.02081   -0.00057    0.00269    0.00174
AFIX  43
H3    2    0.716622    0.581939    0.141713    11.00000   -1.20000
AFIX   0
HKLF 4




REM  impd_autored_a.res in P2(1)/c
REM wR2 = 0.1063, GooF = S = 1.044, Restrained GooF = 1.044 for all data
REM R1 = 0.0389 for 2320 Fo > 4sig(Fo) and 0.0409 for all 2517 data
REM 103 parameters refined using 0 restraints

END

WGHT      0.0655      0.5975

REM Highest difference peak  0.872,  deepest hole -0.894,  1-sigma level  0.221
Q1    1   0.7787  0.2768  0.4738  11.00000  0.05    0.87
Q2    1   0.9387  0.7613  0.1781  11.00000  0.05    0.86
Q3    1   0.7249  0.1798  0.5579  11.00000  0.05    0.82
Q4    1   0.7729  0.1982  0.4860  11.00000  0.05    0.79
;
_shelx_res_checksum              34297
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a nylon loop in perfluoroether oil'
_olex2_submission_original_sample_id IMPd
_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 1.255
_oxdiff_exptl_absorpt_empirical_full_min 0.807
