 
data_L3_SQ
# start Validation Reply Form
_vrf_THETM01_L3_SQ
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Somewhat expected in porous structures
;
_vrf_PLAT216_L3_SQ
;
PROBLEM: Disordered N4        (An/Solv) ADP max/min Ratio       10.5 Note  
RESPONSE: unresolved disorder. Some peaks appeared but we decided do not model a possible disorder where occupancy factors of the second components are lower than 10%.
;
_vrf_PLAT084_L3_SQ
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.38 Report
RESPONSE: expected for crystal after two SC to SC processes
;
_vrf_PLAT241_L3_SQ
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C22 Check 
RESPONSE: disordered and poorly behaved structure. It isnormal in porous PCPs
;
_vrf_PLAT260_L3_SQ
;
PROBLEM: Large Average Ueq of Residue Including       Pd2      0.558 Check 
RESPONSE: Possible unresolved/dynamic disorder of metal ions pores
;
_vrf_PLAT306_L3_SQ
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O4W Check 
RESPONSE: impossible to add or found hydrogen atoms in a such PCP
;
_vrf_PLAT934_L3_SQ
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          3 Check 
RESPONSE: expected mismatchs for crystal after two SC to SC processes
;
_vrf_PLAT990_L3_SQ
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...          ! Note  
RESPONSE: no ABIN command but all details have been given
;
# end Validation Reply Form
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C80.75 H139.75 Cu6 N15.25 Ni4 O70.75 Pd2' 
_chemical_formula_weight          3285.20

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'
 'Cu'  'Cu'   0.3201   1.2651
 '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'
 
_space_group_crystal_system       tetragonal
_space_group_IT_number            123
_space_group_name_H-M_alt         'P 4/m m m'
_space_group_name_Hall            '-P 4 2'
 
_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, -y, z'
 '-y, x, z'
 'y, -x, z'
 '-x, y, -z'
 'x, -y, -z'
 'y, x, -z'
 '-y, -x, -z'
 '-x, -y, -z'
 'x, y, -z'
 'y, -x, -z'
 '-y, x, -z'
 'x, -y, z'
 '-x, y, z'
 '-y, -x, z'
 'y, x, z'
 
_cell_length_a                    35.258(10)
_cell_length_b                    35.258(10)
_cell_length_c                    15.119(4)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      18795(12)
_cell_formula_units_Z             4
_cell_measurement_temperature     90(2)
_cell_measurement_reflns_used     5028 
_cell_measurement_theta_min       2.30 
_cell_measurement_theta_max       19.35 
 
_exptl_crystal_description        prism 
_exptl_crystal_colour             green 
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.161          
_exptl_crystal_F_000              6700
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.14 
_exptl_crystal_size_mid           0.12 
_exptl_crystal_size_min           0.12 
_exptl_absorpt_coefficient_mu     1.313
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.865 
_exptl_absorpt_correction_T_max   0.979 
_exptl_absorpt_process_details    sadabs 
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       90(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'fine-focus sealed tube'                       
_diffrn_measurement_device_type   'CCD area detector'
_diffrn_measurement_method        'phi and omega scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             66503
_diffrn_reflns_av_unetI/netI      0.1082
_diffrn_reflns_av_R_equivalents   0.1218
_diffrn_reflns_limit_h_min        -39
_diffrn_reflns_limit_h_max        39
_diffrn_reflns_limit_k_min        -39
_diffrn_reflns_limit_k_max        27
_diffrn_reflns_limit_l_min        -10
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_theta_min          0.817
_diffrn_reflns_theta_max          23.595
_diffrn_reflns_theta_full         23.595
_diffrn_measured_fraction_theta_max   0.986
_diffrn_measured_fraction_theta_full  0.986
_diffrn_reflns_Laue_measured_fraction_max    0.986
_diffrn_reflns_Laue_measured_fraction_full   0.986
_diffrn_reflns_point_group_measured_fraction_max   0.986
_diffrn_reflns_point_group_measured_fraction_full  0.986
_reflns_number_total              7708
_reflns_number_gt                 3668
_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        'Bruker APEX'
_computing_cell_refinement        'Bruker APEX'
_computing_data_reduction         'Bruker SAINT'
_computing_structure_solution     ?
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics     'Bruker SHELXTL'
_computing_publication_material   'Bruker SHELXTL'
_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)+(0.2000P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     undef
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          7708
_refine_ls_number_parameters      409
_refine_ls_number_restraints      96
_refine_ls_R_factor_all           0.2052
_refine_ls_R_factor_gt            0.1275
_refine_ls_wR_factor_ref          0.3816
_refine_ls_wR_factor_gt           0.3501
_refine_ls_goodness_of_fit_ref    1.158
_refine_ls_restrained_S_all       6.223
_refine_ls_shift/su_max           0.058
_refine_ls_shift/su_mean          0.002
 
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 0.25892(5) 0.25892(5) 1.27152(13) 0.0676(8) Uani 1 2 d S T P . .
Cu2 Cu 0.16811(6) 0.500000 1.22463(12) 0.0587(7) Uani 1 2 d S T P . .
Cu3 Cu 0.000000 0.34941(7) 1.23220(13) 0.0613(7) Uani 1 2 d S T P . .
Ni1 Ni 0.14752(4) 0.35391(5) 1.25096(10) 0.0653(6) Uani 1 1 d . . . . .
N1 N 0.2381(3) 0.3008(2) 1.3409(6) 0.050(3) Uani 1 1 d . . . . .
N2 N 0.1834(3) 0.4537(3) 1.1595(6) 0.051(3) Uani 1 1 d . . . . .
N3 N 0.0431(3) 0.3645(3) 1.1589(6) 0.057(3) Uani 1 1 d . . . . .
O1 O 0.1071(2) 0.3626(3) 1.1645(5) 0.068(2) Uani 1 1 d . . . . .
O2 O 0.1026(2) 0.3280(2) 1.3167(5) 0.068(2) Uani 1 1 d . . . . .
O3 O 0.0382(2) 0.3270(2) 1.3061(5) 0.055(2) Uani 1 1 d . . . . .
O4 O 0.1816(2) 0.3915(3) 1.1805(5) 0.062(2) Uani 1 1 d . . . . .
O5 O 0.13501(19) 0.4026(2) 1.3133(5) 0.052(2) Uani 1 1 d . . . . .
O6 O 0.1419(2) 0.4642(3) 1.2996(5) 0.064(3) Uani 1 1 d . . . . .
O7 O 0.1875(2) 0.3404(2) 1.3373(4) 0.056(2) Uani 1 1 d . . . . .
O8 O 0.1663(2) 0.3065(3) 1.1900(5) 0.073(3) Uani 1 1 d . . . . .
O9 O 0.2157(2) 0.2682(3) 1.1976(5) 0.073(3) Uani 1 1 d . . . . .
C1 C 0.0739(4) 0.3556(4) 1.1928(8) 0.0599(18) Uani 1 1 d . . . . .
C2 C 0.0673(4) 0.3332(4) 1.2803(8) 0.0599(18) Uani 1 1 d . . . . .
C3 C 0.2073(4) 0.3141(4) 1.3078(8) 0.0599(18) Uani 1 1 d . . . . .
C4 C 0.1979(4) 0.2951(4) 1.2228(8) 0.0599(18) Uani 1 1 d . . . . .
C5 C 0.1732(4) 0.4250(4) 1.1992(7) 0.057(4) Uani 1 1 d . . . . .
C6 C 0.1481(4) 0.4325(5) 1.2725(9) 0.071(5) Uani 1 1 d . . . . .
C7 C 0.2500(3) 0.3143(4) 1.4218(7) 0.049(3) Uani 1 1 d . . . . .
C8 C 0.2754(5) 0.3429(5) 1.4206(9) 0.081(5) Uani 1 1 d . . . . .
C9 C 0.2913(7) 0.3627(8) 1.500000 0.105(8) Uani 1 2 d S T P . .
C10 C 0.2354(4) 0.3037(4) 1.500000 0.037(4) Uani 1 2 d S T P . .
C11 C 0.2052(6) 0.2765(7) 1.500000 0.092(7) Uani 1 2 d S T P . .
C12 C 0.2891(4) 0.3640(5) 1.3334(9) 0.102(6) Uani 1 1 d . . . . .
C13 C 0.2047(3) 0.4511(4) 1.0798(6) 0.052(3) Uani 1 1 d . . . . .
C14 C 0.2418(3) 0.4504(4) 1.0802(7) 0.063(4) Uani 1 1 d . . . . .
C15 C 0.2612(5) 0.4484(6) 1.000000 0.069(6) Uani 1 2 d S T P . .
C16 C 0.1846(4) 0.4515(6) 1.000000 0.061(5) Uani 1 2 d S T P . .
C17 C 0.1388(4) 0.4506(6) 1.000000 0.076(6) Uani 1 2 d S T P . .
C18 C 0.2663(3) 0.4488(4) 1.1660(8) 0.072(4) Uani 1 1 d . . . . .
C19 C 0.0448(3) 0.3855(4) 1.0801(7) 0.052(3) Uani 1 1 d . . . . .
C20 C 0.0471(3) 0.4221(4) 1.0812(7) 0.049(3) Uani 1 1 d . . . . .
C21 C 0.0485(5) 0.4416(4) 1.000000 0.072(6) Uani 1 2 d DS T P . .
C22 C 0.0447(5) 0.3622(4) 1.000000 0.137(14) Uani 1 2 d DS T P . .
C23 C 0.0456(6) 0.3187(5) 1.000000 0.075(7) Uani 1 2 d S T P . .
C24 C 0.0500(5) 0.4429(4) 1.1639(11) 0.091(5) Uani 1 1 d . . . . .
O1W O 0.2965(4) 0.2965(4) 1.1483(14) 0.158(7) Uani 1 2 d S TU P . .
O2W O 0.2181(6) 0.500000 1.3422(15) 0.171(8) Uani 1 2 d S TU P . .
O3W O 0.000000 0.3963(4) 1.3386(9) 0.096(5) Uani 1 2 d S TU P . .
O4W O 0.3905(9) 0.1851(9) 0.500000 0.269(14) Uani 1 2 d S TU P . .
O5W O 0.500000 0.0717(7) 0.6111(17) 0.197(10) Uani 1 2 d S TU P . .
O6W O 0.4221(5) 0.0696(4) 0.5964(11) 0.165(6) Uani 1 1 d . U . . .
Pd1 Pd 0.18492(15) 0.30751(16) 1.000000 0.1408(19) Uani 0.5 2 d DS T P . .
O1H O 0.3343(11) 0.000000 0.500000 0.095(13) Uiso 0.5 4 d S . P . .
Pd2 Pd 0.3013(5) 0.0478(5) 0.500000 0.560(14) Uani 0.5 2 d S T P . .
N4 N 0.2081(9) 0.2559(5) 1.000000 0.26(2) Uani 0.5 2 d DS T P . .
N5 N 0.1551(6) 0.3551(3) 1.000000 0.26(2) Uani 0.5 2 d DS T P . .
N7 N 0.2347(4) 0.3339(8) 1.000000 0.26(2) Uani 0.5 2 d DS T P . .
C1P C 0.0727(3) 0.2271(4) 1.0656(11) 0.30(4) Uiso 0.25 1 d DG U P . .
C2P C 0.0578(4) 0.2666(4) 1.1114(19) 0.34(4) Uiso 0.25 1 d DG U P . .
C3P C 0.0817(7) 0.3060(3) 1.097(2) 0.33(4) Uiso 0.25 1 d G U P . .
C4P C 0.1118(6) 0.2270(4) 0.9997(6) 0.32(3) Uiso 0.5 2 d DG U P . .
C5P C 0.1205(6) 0.3060(4) 1.0378(11) 0.28(3) Uiso 0.25 1 d DG U P . .
N6 N 0.1402(4) 0.2723(5) 1.00001(8) 0.20(2) Uiso 0.5 2 d DG U P . .
C6P C 0.07809(17) 0.1991(2) 1.1314(7) 0.43(8) Uiso 0.25 1 d D . P . .
C7P C 0.08263(12) 0.17541(9) 1.1871(6) 0.43(8) Uiso 0.25 1 d D . P . .
C8P C 0.09380(7) 0.14194(7) 1.2356(2) 0.579 Uiso 0.25 1 d D U P . .
C9P C 0.11621(10) 0.11621(10) 1.1856(2) 0.579 Uiso 0.25 2 d DS U P . .
C10P C 0.08478(5) 0.13290(5) 1.32464(17) 0.579 Uiso 0.25 1 d D U P . .
C11P C 0.09841(6) 0.09841(6) 1.36126(13) 0.579 Uiso 0.25 2 d DS U P . .
C12P C 0.08960(9) 0.08960(9) 1.44814(14) 0.579 Uiso 0.25 2 d DS U P . .
O1E O 0.06848(13) 0.11251(14) 1.500000 0.579 Uiso 0.25 2 d DS U P . .
O2H O 0.2532(14) 0.0986(15) 0.500000 0.24(3) Uiso 0.5 2 d DS . P . .
O7W O 0.1911(5) 0.0450(14) 0.500000 0.35(4) Uiso 0.5 2 d DS . P . .
 
 
_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 O9 1.919(7) 16 ?
Cu1 O9 1.919(7) . ?
Cu1 N1 1.955(9) . ?
Cu1 N1 1.955(9) 16 ?
Cu2 O6 1.932(9) 13_565 ?
Cu2 O6 1.933(9) . ?
Cu2 N2 1.982(10) 13_565 ?
Cu2 N2 1.982(10) . ?
Cu3 O3 1.920(8) . ?
Cu3 O3 1.920(8) 14 ?
Cu3 N3 1.955(9) 14 ?
Cu3 N3 1.955(9) . ?
Cu3 O3W 2.307(14) . ?
Cu3 C2 2.547(12) 14 ?
Cu3 C2 2.547(12) . ?
Ni1 O1 1.958(8) . ?
Ni1 O7 1.980(7) . ?
Ni1 O5 2.007(8) . ?
Ni1 O8 2.022(9) . ?
Ni1 O4 2.082(9) . ?
Ni1 O2 2.082(8) . ?
N1 C3 1.284(14) . ?
N1 C7 1.377(14) . ?
N2 C5 1.229(14) . ?
N2 C13 1.422(13) . ?
N3 C1 1.242(14) . ?
N3 C19 1.402(15) . ?
O1 C1 1.270(14) . ?
O2 C2 1.372(13) . ?
O3 C2 1.118(13) . ?
O4 C5 1.249(14) . ?
O5 C6 1.304(15) . ?
O6 C6 1.210(17) . ?
O7 C3 1.244(14) . ?
O8 C4 1.284(13) . ?
O9 C4 1.200(14) . ?
C1 C2 1.559(17) . ?
C3 C4 1.485(18) . ?
C5 C6 1.444(17) . ?
C7 C8 1.349(19) . ?
C7 C10 1.343(13) . ?
C8 C9 1.50(2) . ?
C8 C12 1.589(19) . ?
C10 C11 1.43(2) . ?
C13 C14 1.310(14) . ?
C13 C16 1.399(12) . ?
C14 C15 1.393(14) . ?
C14 C18 1.560(15) . ?
C16 C17 1.62(2) . ?
C19 C20 1.294(16) . ?
C19 C22 1.462(14) . ?
C20 C21 1.407(14) . ?
C20 C24 1.454(19) . ?
C22 C23 1.53(2) . ?
Pd1 N5 1.982(9) . ?
Pd1 N7 1.988(9) . ?
Pd1 N6 2.007(8) . ?
Pd1 N4 1.994(9) . ?
Pd1 C5P 2.34(2) 10_557 ?
Pd1 C5P 2.341(19) . ?
O1H Pd2 2.05(3) 13 ?
O1H Pd2 2.05(3) . ?
Pd2 O2H 2.47(6) . ?
C1P C6P 1.415(5) . ?
C1P C2P 1.6407 . ?
C1P C4P 1.7006 . ?
C1P C4P 1.695(11) 10_557 ?
C2P C3P 1.6408 . ?
C3P C5P 1.6409 . ?
C4P C4P 0.010(19) 10_557 ?
C4P N6 1.8838 . ?
C5P C5P 1.14(3) 10_557 ?
C5P N6 1.4919 . ?
C6P C7P 1.196(5) . ?
C7P C8P 1.444(5) . ?
C8P C10P 1.4201(8) . ?
C8P C9P 1.4201(8) 16 ?
C8P C9P 1.4201(8) . ?
C9P C9P 0.000(12) 16 ?
C10P C11P 1.4202(8) . ?
C11P C12P 1.3849(8) . ?
C12P O1E 1.3498(11) 7_558 ?
C12P O1E 1.3498(11) . ?
C12P C12P 1.568(4) 10_558 ?
 
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
O9 Cu1 O9 86.0(5) 16 . ?
O9 Cu1 N1 167.7(4) 16 . ?
O9 Cu1 N1 83.5(4) . . ?
O9 Cu1 N1 83.5(4) 16 16 ?
O9 Cu1 N1 167.7(4) . 16 ?
N1 Cu1 N1 106.2(6) . 16 ?
O6 Cu2 O6 81.6(6) 13_565 . ?
O6 Cu2 N2 83.3(4) 13_565 13_565 ?
O6 Cu2 N2 163.8(4) . 13_565 ?
O6 Cu2 N2 163.8(4) 13_565 . ?
O6 Cu2 N2 83.3(4) . . ?
N2 Cu2 N2 111.0(6) 13_565 . ?
O3 Cu3 O3 89.1(5) . 14 ?
O3 Cu3 N3 170.9(4) . 14 ?
O3 Cu3 N3 84.1(4) 14 14 ?
O3 Cu3 N3 84.1(4) . . ?
O3 Cu3 N3 170.9(4) 14 . ?
N3 Cu3 N3 102.0(6) 14 . ?
O3 Cu3 O3W 83.6(4) . . ?
O3 Cu3 O3W 83.6(4) 14 . ?
N3 Cu3 O3W 101.6(4) 14 . ?
N3 Cu3 O3W 101.5(4) . . ?
O3 Cu3 C2 113.2(4) . 14 ?
O3 Cu3 C2 24.2(3) 14 14 ?
N3 Cu3 C2 59.9(4) 14 14 ?
N3 Cu3 C2 161.3(4) . 14 ?
O3W Cu3 C2 87.8(3) . 14 ?
O3 Cu3 C2 24.2(3) . . ?
O3 Cu3 C2 113.3(4) 14 . ?
N3 Cu3 C2 161.3(4) 14 . ?
N3 Cu3 C2 59.9(4) . . ?
O3W Cu3 C2 87.8(3) . . ?
C2 Cu3 C2 137.4(6) 14 . ?
O1 Ni1 O7 175.0(4) . . ?
O1 Ni1 O5 91.1(3) . . ?
O7 Ni1 O5 93.1(3) . . ?
O1 Ni1 O8 93.7(3) . . ?
O7 Ni1 O8 82.4(3) . . ?
O5 Ni1 O8 173.6(3) . . ?
O1 Ni1 O4 88.8(3) . . ?
O7 Ni1 O4 94.6(3) . . ?
O5 Ni1 O4 79.8(4) . . ?
O8 Ni1 O4 96.0(4) . . ?
O1 Ni1 O2 80.4(3) . . ?
O7 Ni1 O2 97.0(3) . . ?
O5 Ni1 O2 89.1(3) . . ?
O8 Ni1 O2 95.9(4) . . ?
O4 Ni1 O2 164.3(3) . . ?
C3 N1 C7 118.6(10) . . ?
C3 N1 Cu1 112.5(8) . . ?
C7 N1 Cu1 128.6(8) . . ?
C5 N2 C13 121.1(11) . . ?
C5 N2 Cu2 110.8(9) . . ?
C13 N2 Cu2 128.0(9) . . ?
C1 N3 C19 116.5(10) . . ?
C1 N3 Cu3 112.1(9) . . ?
C19 N3 Cu3 131.2(8) . . ?
C1 O1 Ni1 114.5(7) . . ?
C2 O2 Ni1 116.1(7) . . ?
C2 O3 Cu3 111.2(8) . . ?
C5 O4 Ni1 110.5(8) . . ?
C6 O5 Ni1 113.0(9) . . ?
C6 O6 Cu2 108.6(8) . . ?
C3 O7 Ni1 110.1(7) . . ?
C4 O8 Ni1 111.5(8) . . ?
C4 O9 Cu1 111.3(7) . . ?
N3 C1 O1 128.1(12) . . ?
N3 C1 C2 110.4(12) . . ?
O1 C1 C2 121.5(11) . . ?
O3 C2 O2 131.8(12) . . ?
O3 C2 C1 122.1(11) . . ?
O2 C2 C1 105.8(11) . . ?
O3 C2 Cu3 44.7(6) . . ?
O2 C2 Cu3 171.5(9) . . ?
C1 C2 Cu3 77.5(7) . . ?
O7 C3 N1 127.3(11) . . ?
O7 C3 C4 121.3(11) . . ?
N1 C3 C4 111.3(12) . . ?
O9 C4 O8 125.2(12) . . ?
O9 C4 C3 121.0(11) . . ?
O8 C4 C3 112.8(12) . . ?
N2 C5 O4 126.7(12) . . ?
N2 C5 C6 113.9(13) . . ?
O4 C5 C6 119.4(13) . . ?
O6 C6 O5 121.5(12) . . ?
O6 C6 C5 122.6(14) . . ?
O5 C6 C5 115.6(15) . . ?
C8 C7 C10 118.4(12) . . ?
C8 C7 N1 116.6(12) . . ?
C10 C7 N1 124.7(13) . . ?
C7 C8 C9 125.9(15) . . ?
C7 C8 C12 124.2(13) . . ?
C9 C8 C12 109.5(15) . . ?
C8 C9 C8 107(2) 10_558 . ?
C7 C10 C7 123.4(16) 10_558 . ?
C7 C10 C11 118.1(8) 10_558 . ?
C7 C10 C11 118.1(8) . . ?
C14 C13 C16 120.6(10) . . ?
C14 C13 N2 121.7(9) . . ?
C16 C13 N2 117.6(10) . . ?
C13 C14 C15 119.2(11) . . ?
C13 C14 C18 123.9(10) . . ?
C15 C14 C18 116.8(11) . . ?
C14 C15 C14 120.9(16) . 10_557 ?
C13 C16 C13 119.2(13) . 10_557 ?
C13 C16 C17 120.4(7) . . ?
C13 C16 C17 120.4(7) 10_557 . ?
C20 C19 N3 121.2(11) . . ?
C20 C19 C22 124.7(11) . . ?
N3 C19 C22 114.1(12) . . ?
C19 C20 C21 118.6(11) . . ?
C19 C20 C24 121.3(12) . . ?
C21 C20 C24 120.0(13) . . ?
C20 C21 C20 121.4(15) 10_557 . ?
C19 C22 C19 111.9(14) 10_557 . ?
C19 C22 C23 124.0(7) 10_557 . ?
C19 C22 C23 124.0(7) . . ?
N5 Pd1 N7 94.1(5) . . ?
N5 Pd1 N6 96.2(4) . . ?
N7 Pd1 N6 169.7(6) . . ?
N5 Pd1 N4 172.1(7) . . ?
N7 Pd1 N4 93.8(5) . . ?
N6 Pd1 N4 75.9(6) . . ?
N5 Pd1 C5P 60.2(3) . 10_557 ?
N7 Pd1 C5P 150.1(7) . 10_557 ?
N6 Pd1 C5P 39.2(4) . 10_557 ?
N4 Pd1 C5P 112.1(7) . 10_557 ?
N5 Pd1 C5P 60.2(3) . . ?
N7 Pd1 C5P 150.1(6) . . ?
N6 Pd1 C5P 39.2(3) . . ?
N4 Pd1 C5P 112.1(7) . . ?
C5P Pd1 C5P 28.2(9) 10_557 . ?
Pd2 O1H Pd2 111(2) 13 . ?
O1H Pd2 O2H 171.1(18) . . ?
C6P C1P C2P 109.8(5) . . ?
C6P C1P C4P 107.6(4) . . ?
C2P C1P C4P 120.6 . . ?
C6P C1P C4P 107.4(4) . 10_557 ?
C2P C1P C4P 120.55(10) . 10_557 ?
C4P C1P C4P 0.3(5) . 10_557 ?
C1P C2P C3P 120.0 . . ?
C2P C3P C5P 120.0 . . ?
C4P C4P C1P 53.6(18) 10_557 . ?
C4P C4P C1P 125.0(12) 10_557 10_557 ?
C1P C4P C1P 71.5(13) . 10_557 ?
C4P C4P N6 90.5(18) 10_557 . ?
C1P C4P N6 115.3 . . ?
C1P C4P N6 115.7(6) 10_557 . ?
C5P C5P N6 67.5 10_557 . ?
C5P C5P C3P 123.4 10_557 . ?
N6 C5P C3P 126.8 . . ?
C5P C5P Pd1 75.9(3) 10_557 . ?
N6 C5P Pd1 58.2(6) . . ?
C3P C5P Pd1 160.7(3) . . ?
C5P N6 C5P 45.0(12) . 10_557 ?
C5P N6 C4P 115.4 . . ?
C5P N6 C4P 115.3(3) 10_557 . ?
C5P N6 C4P 115.3(3) . 10_557 ?
C5P N6 C4P 115.4(3) 10_557 10_557 ?
C4P N6 C4P 0.3(6) . 10_557 ?
C5P N6 Pd1 82.6(9) . . ?
C5P N6 Pd1 82.6(9) 10_557 . ?
C4P N6 Pd1 160.4(9) . . ?
C4P N6 Pd1 160.4(9) 10_557 . ?
C7P C6P C1P 179.9(2) . . ?
C6P C7P C8P 164.6(6) . . ?
C10P C8P C9P 119.05(8) . 16 ?
C10P C8P C9P 119.05(8) . . ?
C9P C8P C9P 0.0(2) 16 . ?
C10P C8P C7P 127.1(3) . . ?
C9P C8P C7P 113.8(3) 16 . ?
C9P C8P C7P 113.8(3) . . ?
C9P C9P C8P 32(10) 16 . ?
C9P C9P C8P 148(10) 16 16 ?
C8P C9P C8P 115.35(12) . 16 ?
C8P C10P C11P 119.07(8) . . ?
C12P C11P C10P 119.07(6) . 16 ?
C12P C11P C10P 119.07(6) . . ?
C10P C11P C10P 115.32(11) 16 . ?
O1E C12P O1E 108.8(2) 7_558 . ?
O1E C12P C11P 122.71(13) 7_558 . ?
O1E C12P C11P 122.71(13) . . ?
O1E C12P C12P 54.49(12) 7_558 10_558 ?
O1E C12P C12P 54.49(12) . 10_558 ?
C11P C12P C12P 161.52(11) . 10_558 ?
C12P O1E C12P 71.0(2) . 10_558 ?
 
_refine_diff_density_max    1.415
_refine_diff_density_min   -0.946
_refine_diff_density_rms    0.189

# 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  0.000 -0.007      2935      1524 ' '
   2  0.000  0.500  0.500       103        53 ' '
   3  0.000  0.500  0.083         7         4 ' '
   4  0.000  0.500  0.917         7         5 ' '
   5  0.121  0.340  0.500        23         2 ' '
   6  0.121  0.660  0.500        23         2 ' '
   7  0.500  0.500  0.493      3590      1826 ' '
   8  0.340  0.121  0.500        23         2 ' '
   9  0.340  0.879  0.500        23         2 ' '
  10  0.500  0.000  0.500       103        59 ' '
  11  0.500  0.000  0.083         7         3 ' '
  12  0.500  0.000  0.917         7         4 ' '
  13  0.660  0.121  0.500        23         2 ' '
  14  0.660  0.879  0.500        23         2 ' '
  15  0.879  0.340  0.500        23         3 ' '
  16  0.879  0.660  0.500        23         3 ' '
_platon_squeeze_details
;
;


