#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:06:21 +0200 (Tue, 04 Mar 2025) $
#$Revision: 297983 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/34/1573476.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1573476
loop_
_publ_author_name
'Reusser, Esaïe'
'Aeschlimann, Michael'
'Albrecht, Martin'
_publ_section_title
;
 Enhancing activity and selectivity of palladium catalysts in ketone
 α-arylation by tailoring the imine chelate of pyridinium amidate
 (PYA) ligands.
;
_journal_issue                   3
_journal_name_full               'Catalysis science & technology'
_journal_page_first              867
_journal_page_last               877
_journal_paper_doi               10.1039/d4cy01337a
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C12 H14 Cl2 N4 O Pd'
_chemical_formula_sum            'C12 H14 Cl2 N4 O Pd'
_chemical_formula_weight         407.57
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-10-16T15:51:08-00:00
_audit_update_record
;
2024-10-30 deposited with the CCDC.	2024-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.97050(13)
_cell_length_b                   23.0363(2)
_cell_length_c                   14.07250(15)
_cell_measurement_reflns_used    71695
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      33.546
_cell_measurement_theta_min      2.503
_cell_volume                     3556.40(6)
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_details
;
        List of Runs (angles in degrees, time in seconds):
  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
        --------------------------------------------------------------------------
  1  ω    -18.00  55.00   0.50    0.60    --   13.29 -99.00 112.00  146
  2  ω    -28.00  21.00   0.50    0.60    --   13.29  99.00-141.00   98
  3  ω    -55.00  21.00   0.50    0.60    --  -13.44  99.00-141.00  152
  4  ω    -19.00  29.00   0.50    0.60    --  -13.44 -99.00 112.00   96
  5  ω    -25.00  94.00   0.50    0.60    --   13.29  19.00  90.00  238
  6  ω    -87.00 -42.00   0.50    0.60    --  -13.44-178.00  60.00   90
  7  ω    -94.00   7.00   0.50    0.60    --  -13.44 -38.00-120.00  202
  8  ω    -19.00  29.00   0.50    0.60    --  -13.44 -99.00-120.00   96
  9  ω    -90.00   8.00   0.50    0.60    --  -13.44 -57.00   0.00  196
 10  ω     -8.00  90.00   0.50    0.60    --   13.29  57.00-180.00  196
 11  ω    -18.00  37.00   0.50    0.60    --   13.29 -99.00  30.00  110
 12  ω    -87.00 -42.00   0.50    0.60    --  -13.44-178.00-120.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0217934
_diffrn_orient_matrix_UB_12      -0.0282309
_diffrn_orient_matrix_UB_13      0.0107587
_diffrn_orient_matrix_UB_21      -0.0575342
_diffrn_orient_matrix_UB_22      0.0072757
_diffrn_orient_matrix_UB_23      -0.0196613
_diffrn_orient_matrix_UB_31      0.0198503
_diffrn_orient_matrix_UB_32      -0.0099151
_diffrn_orient_matrix_UB_33      -0.0451484
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            102018
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.506
_diffrn_reflns_theta_min         2.056
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.344
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
        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_crystal_colour            red
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.184
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.11
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         5437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.11
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0227
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0265P)²+2.4681P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0611
_reflns_Friedel_coverage         0
_reflns_number_gt                5064
_reflns_number_total             5437
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cy01337a2.cif
_cod_data_source_block           23MA069_MA-013
_cod_depositor_comments
'Adding full bibliography for 1573473--1573476.cif.'
_cod_original_cell_volume        3556.40(7)
_cod_database_code               1573476
_shelx_estimated_absorpt_t_min   0.678
_shelx_estimated_absorpt_t_max   0.79
_oxdiff_exptl_absorpt_empirical_details
;
        Empirical correction (ABSPACK) includes:
        - Absorption correction using spherical harmonics
        - Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.25
_oxdiff_exptl_absorpt_empirical_full_min 0.815
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_shelxl_version_number     2018/3
_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), C8(H8), C10(H10), C3(H3), C9(H9)
        2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C1(H1A,H1B,H1C)
;
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
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 0.45048(2) 0.62553(2) 0.39040(2) 0.02344(4) Uani 1 1 d . . . . .
Cl1 Cl 0.27561(4) 0.66507(2) 0.33025(3) 0.03504(9) Uani 1 1 d . . . . .
Cl2 Cl 0.34145(4) 0.59242(2) 0.51896(3) 0.03340(9) Uani 1 1 d . . . . .
O1 O 0.73614(12) 0.64651(7) 0.20518(11) 0.0443(3) Uani 1 1 d . . . . .
N3 N 0.54840(12) 0.65338(6) 0.27723(11) 0.0298(3) Uani 1 1 d . . . . .
N2 N 0.61870(12) 0.59409(6) 0.42362(10) 0.0280(3) Uani 1 1 d . . . . .
N1 N 0.67332(14) 0.56256(6) 0.49232(11) 0.0323(3) Uani 1 1 d . . . . .
C7 C 0.45662(14) 0.65817(8) 0.12299(11) 0.0266(3) Uani 1 1 d . . . . .
N4 N 0.49283(15) 0.74506(7) 0.21011(11) 0.0364(3) Uani 1 1 d . . . . .
C6 C 0.50014(14) 0.68561(7) 0.20247(11) 0.0266(3) Uani 1 1 d . . . . .
C4 C 0.70308(15) 0.60231(7) 0.35582(13) 0.0308(3) Uani 1 1 d . . . . .
C2 C 0.78955(17) 0.55083(8) 0.46776(15) 0.0397(4) Uani 1 1 d . . . . .
H2 H 0.84607 0.529044 0.504423 0.048 Uiso 1 1 calc R U . . .
C5 C 0.66573(15) 0.63616(7) 0.27129(13) 0.0313(3) Uani 1 1 d . . . . .
C8 C 0.40747(17) 0.69008(9) 0.04994(13) 0.0368(4) Uani 1 1 d . . . . .
H8 H 0.378038 0.671124 -0.005454 0.044 Uiso 1 1 calc R U . . .
C10 C 0.44260(18) 0.77664(9) 0.13734(16) 0.0402(4) Uani 1 1 d . . . . .
H10 H 0.436713 0.817651 0.142684 0.048 Uiso 1 1 calc R U . . .
C3 C 0.81252(17) 0.57563(9) 0.38087(15) 0.0385(4) Uani 1 1 d . . . . .
H3 H 0.886417 0.574807 0.345702 0.046 Uiso 1 1 calc R U . . .
C12 C 0.45942(19) 0.59365(9) 0.11819(15) 0.0409(4) Uani 1 1 d . . . . .
H12A H 0.54281 0.579969 0.12924 0.061 Uiso 1 1 calc R U . . .
H12B H 0.432041 0.580932 0.055258 0.061 Uiso 1 1 calc R U . . .
H12C H 0.405263 0.577569 0.166911 0.061 Uiso 1 1 calc R U . . .
C9 C 0.40098(18) 0.74963(9) 0.05727(14) 0.0419(4) Uani 1 1 d . . . . .
H9 H 0.367626 0.771868 0.006716 0.05 Uiso 1 1 calc R U . . .
C11 C 0.5369(2) 0.77471(9) 0.29772(15) 0.0439(4) Uani 1 1 d . . . . .
H11A H 0.488614 0.761695 0.352316 0.066 Uiso 1 1 calc R U . . .
H11B H 0.528083 0.816803 0.290285 0.066 Uiso 1 1 calc R U . . .
H11C H 0.622864 0.765139 0.308186 0.066 Uiso 1 1 calc R U . . .
C1 C 0.61475(19) 0.54787(9) 0.58157(13) 0.0386(4) Uani 1 1 d . . . . .
H1A H 0.59724 0.583482 0.617121 0.058 Uiso 1 1 calc R U . . .
H1B H 0.669019 0.523016 0.619061 0.058 Uiso 1 1 calc R U . . .
H1C H 0.538444 0.527168 0.568817 0.058 Uiso 1 1 calc R U . . .
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 0 '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 0.006 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.1448
0 1 0 0.0541
-1 -1 1 0.1297
0 -1 -1 0.1101
0 1 1 0.1408
-1 -1 0 0.0615
1 1 0 0.1266
-1 0 1 0.1208
1 0 -1 0.1018
-1 -1 -1 0.0868
1 1 1 0.109
1 0 0 0.1196
-1 0 -1 0.0877
-1 1 1 0.1235
1 0 1 0.1039
1 -1 -1 0.1039
-1 1 0 0.0671
1 -1 1 0.1234
-1 1 -1 0.0984
0 0 -1 0.1326
0 0 1 0.1708
0 -1 1 0.1619
2 -24 13 0.1376
4 -20 -15 0.1063
-8 -24 -9 0.0749
-12 -21 0 0.0684
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
Cl1 Pd1 Cl2 89.253(16) . . ?
N3 Pd1 Cl1 91.59(4) . . ?
N3 Pd1 Cl2 178.96(4) . . ?
N3 Pd1 N2 79.19(6) . . ?
N2 Pd1 Cl1 170.73(4) . . ?
N2 Pd1 Cl2 99.95(4) . . ?
C6 N3 Pd1 124.16(10) . . ?
C5 N3 Pd1 117.49(12) . . ?
C5 N3 C6 118.20(15) . . ?
N1 N2 Pd1 139.29(12) . . ?
C4 N2 Pd1 114.30(11) . . ?
C4 N2 N1 106.19(14) . . ?
N2 N1 C1 123.31(15) . . ?
C2 N1 N2 110.12(16) . . ?
C2 N1 C1 126.43(15) . . ?
C6 C7 C8 120.05(17) . . ?
C6 C7 C12 119.37(15) . . ?
C8 C7 C12 120.56(16) . . ?
C6 N4 C11 120.13(16) . . ?
C10 N4 C6 119.53(17) . . ?
C10 N4 C11 120.33(17) . . ?
C7 C6 N3 120.21(15) . . ?
C7 C6 N4 120.16(15) . . ?
N4 C6 N3 119.59(15) . . ?
N2 C4 C5 117.03(14) . . ?
N2 C4 C3 110.61(16) . . ?
C3 C4 C5 132.36(17) . . ?
N1 C2 H2 125.7 . . ?
N1 C2 C3 108.56(16) . . ?
C3 C2 H2 125.7 . . ?
O1 C5 N3 125.99(17) . . ?
O1 C5 C4 122.35(16) . . ?
N3 C5 C4 111.66(15) . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.80(18) . . ?
C9 C8 H8 120.1 . . ?
N4 C10 H10 119.7 . . ?
C9 C10 N4 120.58(18) . . ?
C9 C10 H10 119.7 . . ?
C4 C3 H3 127.7 . . ?
C2 C3 C4 104.51(17) . . ?
C2 C3 H3 127.7 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.88(18) . . ?
C10 C9 H9 120.1 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
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 Cl1 2.2861(4) . ?
Pd1 Cl2 2.2991(4) . ?
Pd1 N3 2.0253(14) . ?
Pd1 N2 2.0369(13) . ?
O1 C5 1.232(2) . ?
N3 C6 1.392(2) . ?
N3 C5 1.350(2) . ?
N2 N1 1.3496(19) . ?
N2 C4 1.343(2) . ?
N1 C2 1.349(2) . ?
N1 C1 1.451(3) . ?
C7 C6 1.370(2) . ?
C7 C8 1.374(2) . ?
C7 C12 1.488(3) . ?
N4 C6 1.376(2) . ?
N4 C10 1.372(2) . ?
N4 C11 1.490(3) . ?
C4 C5 1.480(2) . ?
C4 C3 1.394(2) . ?
C2 H2 0.95 . ?
C2 C3 1.373(3) . ?
C8 H8 0.95 . ?
C8 C9 1.378(3) . ?
C10 H10 0.95 . ?
C10 C9 1.366(3) . ?
C3 H3 0.95 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C9 H9 0.95 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C1 H1A 0.98 . ?
C1 H1B 0.98 . ?
C1 H1C 0.98 . ?
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
Pd1 N3 C6 C7 -92.27(17) . . . . ?
Pd1 N3 C6 N4 85.66(18) . . . . ?
Pd1 N3 C5 O1 176.02(16) . . . . ?
Pd1 N3 C5 C4 -4.15(19) . . . . ?
Pd1 N2 N1 C2 173.42(14) . . . . ?
Pd1 N2 N1 C1 -10.5(3) . . . . ?
Pd1 N2 C4 C5 4.37(19) . . . . ?
Pd1 N2 C4 C3 -175.32(12) . . . . ?
N2 N1 C2 C3 0.5(2) . . . . ?
N2 C4 C5 O1 179.60(17) . . . . ?
N2 C4 C5 N3 -0.2(2) . . . . ?
N2 C4 C3 C2 0.0(2) . . . . ?
N1 N2 C4 C5 180.00(14) . . . . ?
N1 N2 C4 C3 0.30(19) . . . . ?
N1 C2 C3 C4 -0.3(2) . . . . ?
C7 C8 C9 C10 -0.5(3) . . . . ?
N4 C10 C9 C8 1.1(3) . . . . ?
C6 N3 C5 O1 0.3(3) . . . . ?
C6 N3 C5 C4 -179.82(14) . . . . ?
C6 C7 C8 C9 -0.6(3) . . . . ?
C6 N4 C10 C9 -0.6(3) . . . . ?
C4 N2 N1 C2 -0.47(19) . . . . ?
C4 N2 N1 C1 175.58(16) . . . . ?
C5 N3 C6 C7 83.1(2) . . . . ?
C5 N3 C6 N4 -98.97(19) . . . . ?
C5 C4 C3 C2 -179.67(18) . . . . ?
C8 C7 C6 N3 179.06(15) . . . . ?
C8 C7 C6 N4 1.1(2) . . . . ?
C10 N4 C6 N3 -178.45(15) . . . . ?
C10 N4 C6 C7 -0.5(2) . . . . ?
C3 C4 C5 O1 -0.8(3) . . . . ?
C3 C4 C5 N3 179.38(19) . . . . ?
C12 C7 C6 N3 1.1(2) . . . . ?
C12 C7 C6 N4 -176.83(16) . . . . ?
C12 C7 C8 C9 177.30(18) . . . . ?
C11 N4 C6 N3 0.3(2) . . . . ?
C11 N4 C6 C7 178.22(16) . . . . ?
C11 N4 C10 C9 -179.35(18) . . . . ?
C1 N1 C2 C3 -175.44(17) . . . . ?
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 -0.9987 0.0001 0.0282 -0.0073 0.0099
0 0.9987 -0.0001 -0.0282 0.0073 -0.0099
-0.9988 -0.9993 0.9989 0.0607 0.0306 -0.055
-0.0002 -0.9985 -0.9987 0.0174 0.0124 0.055
0.0002 0.9985 0.9987 -0.0174 -0.0124 -0.055
-0.9989 -0.9991 0.0001 0.05 0.0502 -0.0099
0.9989 0.9991 -0.0001 -0.05 -0.0502 0.0099
-0.9987 -0.0005 0.9988 0.0325 0.0378 -0.0649
0.9987 0.0005 -0.9988 -0.0325 -0.0378 0.0649
-0.9991 -0.9989 -0.9988 0.0392 0.0699 0.0352
0.9991 0.9989 0.9988 -0.0392 -0.0699 -0.0352
0.9989 0.0004 0 -0.0218 -0.0575 0.0198
-0.9991 -0.0002 -0.9989 0.011 0.0771 0.0253
-0.9987 0.9982 0.9987 0.0043 0.0451 -0.0748
0.9991 0.0002 0.9989 -0.011 -0.0771 -0.0253
0.9987 -0.9982 -0.9987 -0.0043 -0.0451 0.0748
-0.9989 0.9984 -0.0001 -0.0064 0.0647 -0.0297
0.999 -0.9985 0.999 0.0172 -0.0844 -0.0154
-0.999 0.9985 -0.999 -0.0172 0.0844 0.0154
-0.0002 0.0002 -0.9988 -0.0107 0.0196 0.0451
0.0002 -0.0002 0.9988 0.0107 -0.0196 -0.0451
0.0001 -0.9989 0.999 0.0389 -0.0269 -0.0352
1.9989 -23.971 12.9876 0.7729 -0.5448 -0.309
3.9924 -19.9702 -14.9805 0.3156 -0.0805 0.9536
-7.9936 -23.9705 -8.9872 0.7542 0.4622 0.4848
-11.9877 -20.9775 0.002 0.8535 0.537 -0.0301
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.118 0.038 0.22 58.6 17.3 0
2 0.118 -0.038 0.78 58.6 16.4 0
3 -0.118 0.462 0.72 58.6 16.4 0
4 0.118 0.538 0.28 58.6 17.4 0
5 0.25 0.25 0.49 66.6 17 0
6 0.25 0.25 -0.01 66.6 17.9 0
7 0.382 0.538 0.78 58.6 17.1 0
8 0.382 0.962 0.28 58.6 16.6 0
9 0.618 0.038 0.72 58.6 17.2 0
10 0.618 0.462 0.22 58.6 16.7 0
11 0.75 0.75 0.51 66.6 17.8 0
12 0.75 0.75 0.01 66.6 17 0
