#------------------------------------------------------------------------------
#$Date: 2019-11-03 10:36:33 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221171 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/80/4128038.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_4128038
loop_
_publ_author_name
'Adam, Rosa'
'Mon, Marta'
'Greco, Rossella'
'Kalinke, Lucas H. G.'
'Vidal-Moya, Alejandro'
'Fernandez, Antonio'
'Winpenny, Richard E. P.'
'Doménech-Carbó, Antonio'
'Leyva-Pérez, Antonio'
'Armentano, Donatella'
'Pardo, Emilio'
'Ferrando-Soria, Jesús'
_publ_section_title
;
 Self-Assembly of Catalytically Active Supramolecular Coordination
 Compounds within Metal-Organic Frameworks.
;
_journal_issue                   26
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10350
_journal_page_last               10360
_journal_paper_doi               10.1021/jacs.9b03914
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C80.75 H139.75 Cu6 N15.25 Ni4 O70.75 Pd2'
_chemical_formula_weight         3285.20
_space_group_crystal_system      tetragonal
_space_group_IT_number           123
_space_group_name_Hall           '-P 4 2'
_space_group_name_H-M_alt        'P 4/m m m'
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.258(10)
_cell_length_b                   35.258(10)
_cell_length_c                   15.119(4)
_cell_measurement_reflns_used    5028
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      19.35
_cell_measurement_theta_min      2.30
_cell_volume                     18795(9)
_computing_cell_refinement       'Bruker APEX'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1218
_diffrn_reflns_av_unetI/netI     0.1082
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            66503
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        23.595
_diffrn_reflns_theta_max         23.595
_diffrn_reflns_theta_min         0.817
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.313
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_description       prism
_exptl_crystal_F_000             6700
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         1.415
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         7708
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      6.223
_refine_ls_R_factor_all          0.2052
_refine_ls_R_factor_gt           0.1275
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3501
_refine_ls_wR_factor_ref         0.3816
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3668
_reflns_number_total             7708
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b03914_si_003.cif
_cod_data_source_block           L3_SQ
_cod_original_cell_volume        18795(12)
_cod_database_code               4128038
_shelx_shelxl_version_number     2018/3
_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'
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
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
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'
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
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
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_
_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 ' '
