# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
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data_oxPcNi_sqd
_database_code_depnum_ccdc_archive 'CCDC 2303413'
loop_
_audit_author_name
_audit_author_address
'Kohei Nogita'
;Kyoto University
Japan
;
_audit_update_record             
;
2023-10-25 deposited with the CCDC.	2023-12-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H26 N8 Ni O4'
_chemical_formula_sum            'C36 H26 N8 Ni O4'
_chemical_formula_weight         693.36

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'
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   12.655(3)
_cell_length_b                   15.538(3)
_cell_length_c                   17.066(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3355.7(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    143(2)
_cell_measurement_reflns_used    8156
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_preparation       Loop
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.630
_shelx_estimated_absorpt_T_min   0.940
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      143(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_radiation_monochromator  Multilayer
_diffrn_measurement_specimen_support Loop
_diffrn_detector                 CCD
_diffrn_measurement_device       
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_reflns_number            25539
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.164
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3849
_reflns_number_gt                3275
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b46'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b46'
_computing_structure_solution    'SIR2019 (Giacovazzo et al., 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+11.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3849
_refine_ls_number_parameters     223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0620
_refine_ls_wR_factor_ref         0.1177
_refine_ls_wR_factor_gt          0.1136
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Ni1 Ni 0.000000 0.08825(4) 0.250000 0.02594(14) Uani 1 2 d S T P . .
O1 O 0.19943(18) -0.03621(14) 0.20626(13) 0.0325(5) Uani 1 1 d . . . . .
N2 N 0.0878(2) 0.07959(17) 0.16407(14) 0.0276(6) Uani 1 1 d . . . . .
N3 N 0.2613(2) 0.09951(17) 0.22276(14) 0.0293(6) Uani 1 1 d . . . . .
N1 N -0.0286(2) 0.12228(17) 0.06023(15) 0.0294(6) Uani 1 1 d . . . . .
N4 N 0.11692(19) 0.10161(16) 0.31602(14) 0.0266(5) Uani 1 1 d . . . . .
O2 O 0.1224(3) -0.25235(19) 0.16755(19) 0.0621(8) Uani 1 1 d . . . . .
H13 H 0.148431 -0.300169 0.179992 0.093 Uiso 1 1 calc R U . . .
C1 C 0.0634(3) 0.0915(2) 0.08919(17) 0.0289(6) Uani 1 1 d . . . . .
C7 C 0.2365(3) 0.0482(2) 0.08683(17) 0.0304(7) Uani 1 1 d . . . . .
C2 C 0.1543(2) 0.07192(19) 0.03855(18) 0.0287(7) Uani 1 1 d . . . . .
C4 C 0.2634(3) 0.0558(2) -0.07306(19) 0.0386(8) Uani 1 1 d . . . . .
H2 H 0.273998 0.057998 -0.128134 0.046 Uiso 1 1 calc R U . . .
C3 C 0.1647(3) 0.0759(2) -0.04232(18) 0.0337(7) Uani 1 1 d . . . . .
H1 H 0.107195 0.091516 -0.075095 0.040 Uiso 1 1 calc R U . . .
C15 C 0.2126(3) 0.1614(2) 0.41830(18) 0.0316(7) Uani 1 1 d . . . . .
C10 C 0.2816(3) 0.1548(2) 0.35555(18) 0.0311(7) Uani 1 1 d . . . . .
C8 C 0.1970(2) 0.0475(2) 0.17094(18) 0.0289(7) Uani 1 1 d . . . . .
C16 C 0.1098(3) 0.12733(19) 0.39234(18) 0.0289(7) Uani 1 1 d . . . . .
C14 C 0.2442(3) 0.1933(2) 0.49048(19) 0.0361(7) Uani 1 1 d . . . . .
H8 H 0.195807 0.200538 0.532542 0.043 Uiso 1 1 calc R U . . .
C13 C 0.3505(3) 0.2142(2) 0.4979(2) 0.0409(8) Uani 1 1 d . . . . .
H7 H 0.375902 0.234772 0.546835 0.049 Uiso 1 1 calc R U . . .
C11 C 0.3870(3) 0.1762(2) 0.3631(2) 0.0364(8) Uani 1 1 d . . . . .
H5 H 0.434668 0.170949 0.320416 0.044 Uiso 1 1 calc R U . . .
C9 C 0.2213(2) 0.11659(19) 0.29051(18) 0.0284(6) Uani 1 1 d . . . . .
C5 C 0.3466(3) 0.0327(2) -0.0246(2) 0.0421(9) Uani 1 1 d . . . . .
H3 H 0.413496 0.020209 -0.047131 0.051 Uiso 1 1 calc R U . . .
C6 C 0.3342(3) 0.0274(2) 0.0566(2) 0.0376(8) Uani 1 1 d . . . . .
H4 H 0.390849 0.010169 0.089644 0.045 Uiso 1 1 calc R U . . .
C17 C 0.1342(3) -0.1007(2) 0.1716(2) 0.0391(8) Uani 1 1 d . . . . .
H9 H 0.134858 -0.095998 0.113712 0.047 Uiso 1 1 calc R U . . .
H10 H 0.060442 -0.095823 0.190327 0.047 Uiso 1 1 calc R U . . .
C12 C 0.4205(3) 0.2060(2) 0.4361(2) 0.0425(9) Uani 1 1 d . . . . .
H6 H 0.492671 0.220817 0.443461 0.051 Uiso 1 1 calc R U . . .
C18 C 0.1843(4) -0.1865(3) 0.1985(2) 0.0637(14) Uani 1 1 d . . . . .
H11 H 0.257794 -0.191137 0.178992 0.076 Uiso 1 1 calc R U . . .
H12 H 0.185420 -0.189867 0.256410 0.076 Uiso 1 1 calc R U . . .


_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
Ni1 N2 1.845(2) . ?
Ni1 N2 1.845(2) 4 ?
Ni1 N4 1.871(3) 4 ?
Ni1 N4 1.871(3) . ?
O1 C17 1.427(4) . ?
O1 C8 1.434(4) . ?
N2 C1 1.328(4) . ?
N2 C8 1.474(4) . ?
N3 C9 1.290(4) . ?
N3 C8 1.448(4) . ?
N1 C16 1.311(4) 4 ?
N1 C1 1.352(4) . ?
N4 C16 1.365(4) . ?
N4 C9 1.410(4) . ?
O2 C18 1.392(4) . ?
O2 H13 0.8400 . ?
C1 C2 1.471(4) . ?
C7 C2 1.377(4) . ?
C7 C6 1.379(5) . ?
C7 C8 1.520(4) . ?
C2 C3 1.388(4) . ?
C4 C5 1.386(5) . ?
C4 C3 1.390(5) . ?
C4 H2 0.9500 . ?
C3 H1 0.9500 . ?
C15 C10 1.386(4) . ?
C15 C14 1.387(4) . ?
C15 C16 1.473(4) . ?
C10 C11 1.380(4) . ?
C10 C9 1.472(4) . ?
C14 C13 1.390(5) . ?
C14 H8 0.9500 . ?
C13 C12 1.383(5) . ?
C13 H7 0.9500 . ?
C11 C12 1.394(5) . ?
C11 H5 0.9500 . ?
C5 C6 1.398(5) . ?
C5 H3 0.9500 . ?
C6 H4 0.9500 . ?
C17 C18 1.546(5) . ?
C17 H9 0.9900 . ?
C17 H10 0.9900 . ?
C12 H6 0.9500 . ?
C18 H11 0.9900 . ?
C18 H12 0.9900 . ?

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
N2 Ni1 N2 171.63(16) . 4 ?
N2 Ni1 N4 90.33(11) . 4 ?
N2 Ni1 N4 90.60(11) 4 4 ?
N2 Ni1 N4 90.60(11) . . ?
N2 Ni1 N4 90.33(11) 4 . ?
N4 Ni1 N4 167.26(16) 4 . ?
C17 O1 C8 116.8(2) . . ?
C1 N2 C8 110.0(2) . . ?
C1 N2 Ni1 128.0(2) . . ?
C8 N2 Ni1 121.76(19) . . ?
C9 N3 C8 116.2(3) . . ?
C16 N1 C1 118.1(3) 4 . ?
C16 N4 C9 107.9(3) . . ?
C16 N4 Ni1 123.7(2) . . ?
C9 N4 Ni1 125.0(2) . . ?
C18 O2 H13 109.5 . . ?
N2 C1 N1 126.9(3) . . ?
N2 C1 C2 110.8(3) . . ?
N1 C1 C2 122.1(3) . . ?
C2 C7 C6 121.1(3) . . ?
C2 C7 C8 108.6(3) . . ?
C6 C7 C8 130.3(3) . . ?
C7 C2 C3 122.4(3) . . ?
C7 C2 C1 107.1(3) . . ?
C3 C2 C1 130.5(3) . . ?
C5 C4 C3 121.0(3) . . ?
C5 C4 H2 119.5 . . ?
C3 C4 H2 119.5 . . ?
C2 C3 C4 116.8(3) . . ?
C2 C3 H1 121.6 . . ?
C4 C3 H1 121.6 . . ?
C10 C15 C14 122.1(3) . . ?
C10 C15 C16 107.3(3) . . ?
C14 C15 C16 130.6(3) . . ?
C11 C10 C15 121.2(3) . . ?
C11 C10 C9 132.0(3) . . ?
C15 C10 C9 106.6(3) . . ?
O1 C8 N3 103.7(2) . . ?
O1 C8 N2 111.1(2) . . ?
N3 C8 N2 112.8(3) . . ?
O1 C8 C7 113.4(3) . . ?
N3 C8 C7 112.8(3) . . ?
N2 C8 C7 103.3(2) . . ?
N1 C16 N4 128.5(3) 4 . ?
N1 C16 C15 121.9(3) 4 . ?
N4 C16 C15 109.5(3) . . ?
C15 C14 C13 116.3(3) . . ?
C15 C14 H8 121.8 . . ?
C13 C14 H8 121.8 . . ?
C12 C13 C14 121.9(3) . . ?
C12 C13 H7 119.0 . . ?
C14 C13 H7 119.0 . . ?
C10 C11 C12 117.3(3) . . ?
C10 C11 H5 121.4 . . ?
C12 C11 H5 121.4 . . ?
N3 C9 N4 127.6(3) . . ?
N3 C9 C10 123.7(3) . . ?
N4 C9 C10 108.6(3) . . ?
C4 C5 C6 121.5(3) . . ?
C4 C5 H3 119.3 . . ?
C6 C5 H3 119.3 . . ?
C7 C6 C5 117.2(3) . . ?
C7 C6 H4 121.4 . . ?
C5 C6 H4 121.4 . . ?
O1 C17 C18 104.2(3) . . ?
O1 C17 H9 110.9 . . ?
C18 C17 H9 110.9 . . ?
O1 C17 H10 110.9 . . ?
C18 C17 H10 110.9 . . ?
H9 C17 H10 108.9 . . ?
C13 C12 C11 121.1(3) . . ?
C13 C12 H6 119.4 . . ?
C11 C12 H6 119.4 . . ?
O2 C18 C17 106.8(3) . . ?
O2 C18 H11 110.4 . . ?
C17 C18 H11 110.4 . . ?
O2 C18 H12 110.4 . . ?
C17 C18 H12 110.4 . . ?
H11 C18 H12 108.6 . . ?

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
N4 Ni1 N2 C1 7.2(3) 4 . . . ?
N4 Ni1 N2 C1 -160.1(3) . . . . ?
N4 Ni1 N2 C8 -165.7(2) 4 . . . ?
N4 Ni1 N2 C8 27.0(2) . . . . ?
N2 Ni1 N4 C16 167.9(3) . . . . ?
N2 Ni1 N4 C16 -20.4(3) 4 . . . ?
N4 Ni1 N4 C16 73.8(2) 4 . . . ?
N2 Ni1 N4 C9 11.3(3) . . . . ?
N2 Ni1 N4 C9 -177.0(3) 4 . . . ?
N4 Ni1 N4 C9 -82.8(2) 4 . . . ?
C8 N2 C1 N1 -178.2(3) . . . . ?
Ni1 N2 C1 N1 8.3(5) . . . . ?
C8 N2 C1 C2 -2.1(4) . . . . ?
Ni1 N2 C1 C2 -175.7(2) . . . . ?
C16 N1 C1 N2 -13.1(5) 4 . . . ?
C16 N1 C1 C2 171.2(3) 4 . . . ?
C6 C7 C2 C3 0.2(5) . . . . ?
C8 C7 C2 C3 -177.9(3) . . . . ?
C6 C7 C2 C1 -178.7(3) . . . . ?
C8 C7 C2 C1 3.1(3) . . . . ?
N2 C1 C2 C7 -0.7(4) . . . . ?
N1 C1 C2 C7 175.6(3) . . . . ?
N2 C1 C2 C3 -179.6(3) . . . . ?
N1 C1 C2 C3 -3.3(5) . . . . ?
C7 C2 C3 C4 -0.9(5) . . . . ?
C1 C2 C3 C4 177.8(3) . . . . ?
C5 C4 C3 C2 0.3(5) . . . . ?
C14 C15 C10 C11 3.0(5) . . . . ?
C16 C15 C10 C11 -175.5(3) . . . . ?
C14 C15 C10 C9 178.6(3) . . . . ?
C16 C15 C10 C9 0.1(3) . . . . ?
C17 O1 C8 N3 174.5(3) . . . . ?
C17 O1 C8 N2 53.1(3) . . . . ?
C17 O1 C8 C7 -62.7(4) . . . . ?
C9 N3 C8 O1 -70.8(3) . . . . ?
C9 N3 C8 N2 49.5(4) . . . . ?
C9 N3 C8 C7 166.1(3) . . . . ?
C1 N2 C8 O1 -118.1(3) . . . . ?
Ni1 N2 C8 O1 55.9(3) . . . . ?
C1 N2 C8 N3 126.0(3) . . . . ?
Ni1 N2 C8 N3 -60.0(3) . . . . ?
C1 N2 C8 C7 3.8(3) . . . . ?
Ni1 N2 C8 C7 177.8(2) . . . . ?
C2 C7 C8 O1 116.2(3) . . . . ?
C6 C7 C8 O1 -61.8(5) . . . . ?
C2 C7 C8 N3 -126.3(3) . . . . ?
C6 C7 C8 N3 55.7(5) . . . . ?
C2 C7 C8 N2 -4.2(3) . . . . ?
C6 C7 C8 N2 177.9(3) . . . . ?
C9 N4 C16 N1 -177.4(3) . . . 4 ?
Ni1 N4 C16 N1 22.6(5) . . . 4 ?
C9 N4 C16 C15 0.6(3) . . . . ?
Ni1 N4 C16 C15 -159.4(2) . . . . ?
C10 C15 C16 N1 177.7(3) . . . 4 ?
C14 C15 C16 N1 -0.6(5) . . . 4 ?
C10 C15 C16 N4 -0.4(4) . . . . ?
C14 C15 C16 N4 -178.8(3) . . . . ?
C10 C15 C14 C13 -3.3(5) . . . . ?
C16 C15 C14 C13 174.8(3) . . . . ?
C15 C14 C13 C12 1.8(5) . . . . ?
C15 C10 C11 C12 -1.0(5) . . . . ?
C9 C10 C11 C12 -175.2(3) . . . . ?
C8 N3 C9 N4 -10.1(5) . . . . ?
C8 N3 C9 C10 168.7(3) . . . . ?
C16 N4 C9 N3 178.4(3) . . . . ?
Ni1 N4 C9 N3 -21.9(5) . . . . ?
C16 N4 C9 C10 -0.6(3) . . . . ?
Ni1 N4 C9 C10 159.1(2) . . . . ?
C11 C10 C9 N3 -3.8(6) . . . . ?
C15 C10 C9 N3 -178.7(3) . . . . ?
C11 C10 C9 N4 175.2(3) . . . . ?
C15 C10 C9 N4 0.3(3) . . . . ?
C3 C4 C5 C6 1.0(6) . . . . ?
C2 C7 C6 C5 1.0(5) . . . . ?
C8 C7 C6 C5 178.7(3) . . . . ?
C4 C5 C6 C7 -1.6(6) . . . . ?
C8 O1 C17 C18 158.5(3) . . . . ?
C14 C13 C12 C11 0.1(6) . . . . ?
C10 C11 C12 C13 -0.5(5) . . . . ?
O1 C17 C18 O2 178.8(3) . . . . ?

_refine_diff_density_max         0.597
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.075


# SQUEEZE RESULTS (Version = 130721)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.000 0.374 0.250 127 59 ' '
2 -0.000 0.626 0.750 126 59 ' '
3 0.500 0.125 0.750 126 59 ' '
4 0.500 0.874 0.250 127 59 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 1 0 2.076
0 2 0 2.622
1 5 0 6.763
1 1 1 2.394
0 2 1 2.881
0 0 2 2.387
1 0 2 2.879
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
TITL oxPcNi                                                                     
CELL   12.6550   15.5380   17.0660     90.00     90.00     90.00                
SPGR Pbcn                                                                       
# Solvent Accessible Volume =       497                                         
# Electrons Found in S.A.V. =       235                                         
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others              
C101 0.471 0.833 0.322 !      21.43 eA-3                                        
C102 0.531 0.983 0.243 !      14.14 eA-3                                        
C103 0.042 0.400 0.229 !       3.88 eA-3                                        
C104 0.531 0.891 0.174 !       1.11 eA-3                                        
C105 0.026 0.687 0.716 !       1.11 eA-3                                        
Q106 0.742 0.725 0.816 !       0.94 eA-3                                        
Q107 0.872 0.816 0.289 !       0.93 eA-3                                        
Q108 0.451 0.153 0.890 !       0.76 eA-3                                        
Q109 0.468 0.024 0.687 !       0.75 eA-3                                        
Q110 0.560 0.249 0.651 !       0.75 eA-3                                        
C111 1.000 0.547 0.246 !       0.74 eA-3                                        
C112 0.908 0.426 0.234 !       0.68 eA-3                                        
Q113 0.031 0.276 0.395 !       0.65 eA-3                                        
Q114 0.045 0.077 0.256 !       0.65 eA-3                                        
C115 0.911 0.370 0.196 !       0.65 eA-3                                        
Q116 0.765 0.099 0.239 !       0.65 eA-3                                        
Q117 0.882 0.306 0.158 !       0.57 eA-3                                        
Q118 0.437 0.375 0.908 !       0.55 eA-3                                        
Q119 0.232 0.349 0.899 !       0.53 eA-3                                        
Q120 0.071 0.691 0.619 !       0.52 eA-3                                        
Q121 0.693 0.574 0.437 !       0.50 eA-3                                        
C122 0.560 0.049 0.692 !       0.50 eA-3                                        
;

