#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:44:37 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257666 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/96/7059608.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_7059608
loop_
_publ_author_name
'Celedón, Salvador'
'Roisnel, Thierry'
'Artigas, Vania'
'Fuentealba, Mauricio'
'Carrillo, David'
'Ledoux-Rak, Isabelle'
'Hamon, Jean-René'
'Manzur, Carolina'
_publ_section_title
;
 Palladium(ii) complexes of tetradentate donor--acceptor Schiff base
 ligands: synthesis and spectral, structural, thermal and NLO properties
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9190
_journal_page_last               9201
_journal_paper_doi               10.1039/D0NJ01982H
_journal_volume                  44
_journal_year                    2020
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C29 H24 Fe N2 O5 Pd, H2 O'
_chemical_formula_sum            'C29 H26 Fe N2 O6 Pd'
_chemical_formula_weight         660.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-04-10 deposited with the CCDC.	2020-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                101.630(2)
_cell_angle_beta                 90.256(2)
_cell_angle_gamma                102.051(2)
_cell_formula_units_Z            2
_cell_length_a                   7.2722(3)
_cell_length_b                   12.5064(5)
_cell_length_c                   14.6658(6)
_cell_measurement_reflns_used    5258
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.21
_cell_measurement_theta_min      2.43
_cell_measurement_wavelength     0.71073
_cell_volume                     1276.15(9)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SIR97 (A. Altomare et al., 1999)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_orient_matrix_UB_11      -0.0852206
_diffrn_orient_matrix_UB_12      0.0452473
_diffrn_orient_matrix_UB_13      0.0350039
_diffrn_orient_matrix_UB_21      0.0452166
_diffrn_orient_matrix_UB_22      -0.0147706
_diffrn_orient_matrix_UB_23      0.0598180
_diffrn_orient_matrix_UB_31      0.1025193
_diffrn_orient_matrix_UB_32      0.0686939
_diffrn_orient_matrix_UB_33      0.0073652
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16153
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_min         2.839
_exptl_absorpt_coefficient_mu    1.322
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_description       prism
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         5788
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0665P)²+0.1893P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1045
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4554
_reflns_number_total             5788
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0nj01982h2.cif
_cod_data_source_block           SC1263
_cod_depositor_comments
;Adding full bibliography for 7059607--7059608.cif.

 Adding full bibliography for 7059607--7059608.cif.
;
_cod_database_code               7059608
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.48189(7) 0.24835(5) 0.04488(3) 0.03249(14) Uani 1 1 d . . . . .
Pd1 Pd 0.04808(3) 0.30207(2) 0.35320(2) 0.02258(9) Uani 1 1 d . . . . .
C1 C -0.6842(7) 0.3359(5) 0.0305(4) 0.0692(15) Uani 1 1 d . . . . .
H1 H -0.682629 0.386749 -0.009834 0.083 Uiso 1 1 calc R U . . .
C2 C -0.6089(7) 0.3641(5) 0.1218(4) 0.0698(16) Uani 1 1 d . . . . .
H2 H -0.545837 0.436429 0.153872 0.084 Uiso 1 1 calc R U . . .
C3 C -0.6427(6) 0.2672(6) 0.1575(3) 0.0677(17) Uani 1 1 d . . . . .
H3 H -0.607474 0.262554 0.218767 0.081 Uiso 1 1 calc R U . . .
C4 C -0.7386(6) 0.1761(5) 0.0873(4) 0.0602(13) Uani 1 1 d . . . . .
H4 H -0.778577 0.100432 0.092841 0.072 Uiso 1 1 calc R U . . .
C5 C -0.7625(6) 0.2212(5) 0.0073(3) 0.0559(13) Uani 1 1 d . . . . .
H5 H -0.820891 0.180800 -0.051118 0.067 Uiso 1 1 calc R U . . .
C6 C -0.2043(5) 0.3233(3) 0.0516(3) 0.0335(8) Uani 1 1 d . . . . .
H6 H -0.148396 0.395316 0.086896 0.040 Uiso 1 1 calc R U . . .
C7 C -0.2791(6) 0.2998(3) -0.0414(3) 0.0385(9) Uani 1 1 d . . . . .
H7 H -0.281882 0.352867 -0.079201 0.046 Uiso 1 1 calc R U . . .
C8 C -0.3491(5) 0.1827(3) -0.0680(2) 0.0341(8) Uani 1 1 d . . . . .
H8 H -0.408085 0.143592 -0.126611 0.041 Uiso 1 1 calc R U . . .
C9 C -0.3158(5) 0.1344(3) 0.0082(2) 0.0285(7) Uani 1 1 d . . . . .
H9 H -0.347603 0.057013 0.009201 0.034 Uiso 1 1 calc R U . . .
C10 C -0.2264(4) 0.2216(3) 0.0833(2) 0.0247(7) Uani 1 1 d . . . . .
C11 C -0.1578(4) 0.2076(3) 0.1749(2) 0.0225(7) Uani 1 1 d . . . . .
O1 O -0.0619(3) 0.29898(18) 0.22718(15) 0.0242(5) Uani 1 1 d . . . . .
C12 C -0.1900(5) 0.1014(3) 0.1945(2) 0.0250(7) Uani 1 1 d . . . . .
H12 H -0.272566 0.044248 0.151670 0.030 Uiso 1 1 calc R U . . .
C13 C -0.1144(5) 0.0686(3) 0.2704(2) 0.0247(7) Uani 1 1 d . . . . .
C14 C -0.1378(5) -0.0541(3) 0.2638(2) 0.0257(7) Uani 1 1 d . . . . .
C15 C -0.3170(5) -0.1222(3) 0.2664(2) 0.0276(7) Uani 1 1 d . . . . .
H15 H -0.423343 -0.089144 0.277266 0.033 Uiso 1 1 calc R U . . .
C16 C -0.3400(5) -0.2372(3) 0.2531(2) 0.0312(8) Uani 1 1 d . . . . .
H16 H -0.461974 -0.282276 0.254691 0.037 Uiso 1 1 calc R U . . .
C17 C -0.1869(5) -0.2867(3) 0.2376(2) 0.0301(8) Uani 1 1 d . . . . .
C18 C -0.0074(5) -0.2205(3) 0.2367(2) 0.0307(8) Uani 1 1 d . . . . .
H18 H 0.098865 -0.253902 0.227426 0.037 Uiso 1 1 calc R U . . .
C19 C 0.0147(5) -0.1059(3) 0.2492(3) 0.0329(8) Uani 1 1 d . . . . .
H19 H 0.137181 -0.061242 0.247906 0.039 Uiso 1 1 calc R U . . .
O3 O -0.2178(4) -0.4009(2) 0.22370(19) 0.0371(6) Uani 1 1 d . . . . .
H3O H -0.119(6) -0.420(4) 0.218(3) 0.044 Uiso 1 1 d . U . . .
N1 N -0.0188(4) 0.1399(2) 0.34234(19) 0.0260(6) Uani 1 1 d . . . . .
C20 C 0.0746(6) 0.1033(3) 0.4158(2) 0.0338(8) Uani 1 1 d . . . . .
H20A H 0.199711 0.090564 0.396194 0.041 Uiso 1 1 calc R U . . .
H20B H -0.001573 0.032339 0.427341 0.041 Uiso 1 1 calc R U . . .
C21 C 0.0968(5) 0.1935(3) 0.5043(2) 0.0295(8) Uani 1 1 d . . . . .
H21A H -0.021983 0.186394 0.537506 0.035 Uiso 1 1 calc R U . . .
H21B H 0.197795 0.185385 0.546299 0.035 Uiso 1 1 calc R U . . .
N2 N 0.1449(4) 0.3033(2) 0.47821(19) 0.0256(6) Uani 1 1 d . . . . .
C22 C 0.2260(5) 0.3907(3) 0.5395(2) 0.0266(7) Uani 1 1 d . . . . .
H22 H 0.261508 0.378870 0.598504 0.032 Uiso 1 1 calc R U . . .
C23 C 0.2668(5) 0.5038(3) 0.5264(2) 0.0262(7) Uani 1 1 d . . . . .
C28 C 0.2241(4) 0.5372(3) 0.4419(2) 0.0258(7) Uani 1 1 d . . . . .
O2 O 0.1351(3) 0.46809(19) 0.36719(16) 0.0279(5) Uani 1 1 d . . . . .
C24 C 0.3539(5) 0.5875(3) 0.6029(2) 0.0301(8) Uani 1 1 d . . . . .
H24 H 0.381243 0.566060 0.659200 0.036 Uiso 1 1 calc R U . . .
C25 C 0.4000(5) 0.6981(3) 0.5989(2) 0.0320(8) Uani 1 1 d . . . . .
H25 H 0.455797 0.752748 0.651813 0.038 Uiso 1 1 calc R U . . .
C26 C 0.3638(5) 0.7292(3) 0.5155(2) 0.0280(7) Uani 1 1 d . . . . .
C27 C 0.2781(5) 0.6497(3) 0.4382(2) 0.0271(7) Uani 1 1 d . . . . .
H27 H 0.256138 0.672708 0.381975 0.033 Uiso 1 1 calc R U . . .
C29 C 0.4139(5) 0.8490(3) 0.5100(3) 0.0300(8) Uani 1 1 d . . . . .
O4 O 0.4901(4) 0.9219(2) 0.57747(18) 0.0380(6) Uani 1 1 d . . . . .
O5 O 0.3743(4) 0.8713(2) 0.43039(19) 0.0418(7) Uani 1 1 d . . . . .
H5O H 0.414(6) 0.937(4) 0.433(3) 0.050 Uiso 1 1 d . U . . .
OW1 O 0.1172(4) 0.5356(2) 0.20658(18) 0.0388(6) Uani 1 1 d D . . . .
HW1 H 0.137(6) 0.516(4) 0.2588(19) 0.050 Uiso 1 1 d D . . . .
HW2 H 0.139(6) 0.484(3) 0.162(2) 0.050 Uiso 1 1 d D . . . .
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'
Fe Fe 0.3463 0.8444 '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
_geom_angle_publ_flag
C3 Fe1 C2 40.0(2) . . ?
C3 Fe1 C6 121.85(18) . . ?
C2 Fe1 C6 105.1(2) . . ?
C3 Fe1 C7 155.1(2) . . ?
C2 Fe1 C7 118.4(2) . . ?
C6 Fe1 C7 40.76(14) . . ?
C3 Fe1 C8 163.7(2) . . ?
C2 Fe1 C8 154.7(2) . . ?
C6 Fe1 C8 68.48(15) . . ?
C7 Fe1 C8 40.78(15) . . ?
C3 Fe1 C1 66.9(2) . . ?
C2 Fe1 C1 40.0(2) . . ?
C6 Fe1 C1 120.7(2) . . ?
C7 Fe1 C1 104.5(2) . . ?
C8 Fe1 C1 120.7(2) . . ?
C3 Fe1 C9 127.9(2) . . ?
C2 Fe1 C9 161.74(19) . . ?
C6 Fe1 C9 68.17(14) . . ?
C7 Fe1 C9 68.33(15) . . ?
C8 Fe1 C9 40.55(14) . . ?
C1 Fe1 C9 158.14(19) . . ?
C3 Fe1 C10 109.94(16) . . ?
C2 Fe1 C10 123.27(18) . . ?
C6 Fe1 C10 40.66(13) . . ?
C7 Fe1 C10 68.74(14) . . ?
C8 Fe1 C10 68.72(14) . . ?
C1 Fe1 C10 157.8(2) . . ?
C9 Fe1 C10 40.76(13) . . ?
C3 Fe1 C5 67.94(17) . . ?
C2 Fe1 C5 67.9(2) . . ?
C6 Fe1 C5 156.75(19) . . ?
C7 Fe1 C5 121.40(17) . . ?
C8 Fe1 C5 107.82(16) . . ?
C1 Fe1 C5 40.0(2) . . ?
C9 Fe1 C5 124.89(18) . . ?
C10 Fe1 C5 161.39(19) . . ?
C3 Fe1 C4 40.8(2) . . ?
C2 Fe1 C4 68.3(2) . . ?
C6 Fe1 C4 159.48(18) . . ?
C7 Fe1 C4 159.64(19) . . ?
C8 Fe1 C4 125.76(19) . . ?
C1 Fe1 C4 67.6(2) . . ?
C9 Fe1 C4 111.70(18) . . ?
C10 Fe1 C4 125.55(18) . . ?
C5 Fe1 C4 40.64(19) . . ?
N2 Pd1 N1 84.18(11) . . ?
N2 Pd1 O1 177.58(10) . . ?
N1 Pd1 O1 95.01(10) . . ?
N2 Pd1 O2 93.31(10) . . ?
N1 Pd1 O2 175.97(10) . . ?
O1 Pd1 O2 87.61(9) . . ?
C2 C1 C5 109.5(5) . . ?
C2 C1 Fe1 69.6(3) . . ?
C5 C1 Fe1 70.4(3) . . ?
C2 C1 H1 125.2 . . ?
C5 C1 H1 125.2 . . ?
Fe1 C1 H1 126.4 . . ?
C3 C2 C1 107.6(5) . . ?
C3 C2 Fe1 69.9(3) . . ?
C1 C2 Fe1 70.4(3) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
Fe1 C2 H2 125.1 . . ?
C2 C3 C4 109.1(5) . . ?
C2 C3 Fe1 70.0(3) . . ?
C4 C3 Fe1 70.5(2) . . ?
C2 C3 H3 125.4 . . ?
C4 C3 H3 125.4 . . ?
Fe1 C3 H3 125.6 . . ?
C3 C4 C5 106.2(5) . . ?
C3 C4 Fe1 68.7(3) . . ?
C5 C4 Fe1 69.6(3) . . ?
C3 C4 H4 126.9 . . ?
C5 C4 H4 126.9 . . ?
Fe1 C4 H4 126.4 . . ?
C1 C5 C4 107.5(4) . . ?
C1 C5 Fe1 69.7(3) . . ?
C4 C5 Fe1 69.8(2) . . ?
C1 C5 H5 126.2 . . ?
C4 C5 H5 126.2 . . ?
Fe1 C5 H5 125.9 . . ?
C7 C6 C10 108.8(3) . . ?
C7 C6 Fe1 69.7(2) . . ?
C10 C6 Fe1 70.3(2) . . ?
C7 C6 H6 125.6 . . ?
C10 C6 H6 125.6 . . ?
Fe1 C6 H6 126.0 . . ?
C6 C7 C8 107.7(3) . . ?
C6 C7 Fe1 69.6(2) . . ?
C8 C7 Fe1 69.6(2) . . ?
C6 C7 H7 126.1 . . ?
C8 C7 H7 126.1 . . ?
Fe1 C7 H7 126.2 . . ?
C9 C8 C7 108.0(3) . . ?
C9 C8 Fe1 70.2(2) . . ?
C7 C8 Fe1 69.6(2) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
Fe1 C8 H8 125.8 . . ?
C8 C9 C10 108.5(3) . . ?
C8 C9 Fe1 69.2(2) . . ?
C10 C9 Fe1 69.74(19) . . ?
C8 C9 H9 125.8 . . ?
C10 C9 H9 125.8 . . ?
Fe1 C9 H9 126.8 . . ?
C6 C10 C9 106.9(3) . . ?
C6 C10 C11 126.5(3) . . ?
C9 C10 C11 126.4(3) . . ?
C6 C10 Fe1 69.0(2) . . ?
C9 C10 Fe1 69.50(19) . . ?
C11 C10 Fe1 129.6(2) . . ?
O1 C11 C12 126.5(3) . . ?
O1 C11 C10 114.3(3) . . ?
C12 C11 C10 119.1(3) . . ?
C11 O1 Pd1 122.1(2) . . ?
C11 C12 C13 127.6(3) . . ?
C11 C12 H12 116.2 . . ?
C13 C12 H12 116.2 . . ?
N1 C13 C12 123.5(3) . . ?
N1 C13 C14 120.2(3) . . ?
C12 C13 C14 116.2(3) . . ?
C19 C14 C15 117.8(3) . . ?
C19 C14 C13 121.3(3) . . ?
C15 C14 C13 120.7(3) . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
O3 C17 C16 118.2(3) . . ?
O3 C17 C18 122.0(3) . . ?
C16 C17 C18 119.8(3) . . ?
C19 C18 C17 119.4(3) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C14 121.8(3) . . ?
C18 C19 H19 119.1 . . ?
C14 C19 H19 119.1 . . ?
C17 O3 H3O 110(3) . . ?
C13 N1 C20 122.3(3) . . ?
C13 N1 Pd1 124.6(2) . . ?
C20 N1 Pd1 112.4(2) . . ?
N1 C20 C21 108.8(3) . . ?
N1 C20 H20A 109.9 . . ?
C21 C20 H20A 109.9 . . ?
N1 C20 H20B 109.9 . . ?
C21 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
N2 C21 C20 108.3(3) . . ?
N2 C21 H21A 110.0 . . ?
C20 C21 H21A 110.0 . . ?
N2 C21 H21B 110.0 . . ?
C20 C21 H21B 110.0 . . ?
H21A C21 H21B 108.4 . . ?
C22 N2 C21 119.8(3) . . ?
C22 N2 Pd1 126.3(2) . . ?
C21 N2 Pd1 113.4(2) . . ?
N2 C22 C23 125.9(3) . . ?
N2 C22 H22 117.1 . . ?
C23 C22 H22 117.1 . . ?
C24 C23 C22 116.9(3) . . ?
C24 C23 C28 118.3(3) . . ?
C22 C23 C28 124.7(3) . . ?
O2 C28 C27 117.4(3) . . ?
O2 C28 C23 124.3(3) . . ?
C27 C28 C23 118.3(3) . . ?
C28 O2 Pd1 125.4(2) . . ?
C25 C24 C23 122.4(3) . . ?
C25 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C24 C25 C26 118.8(3) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C27 C26 C25 120.9(3) . . ?
C27 C26 C29 119.8(3) . . ?
C25 C26 C29 119.3(3) . . ?
C28 C27 C26 121.2(3) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
O4 C29 O5 122.9(3) . . ?
O4 C29 C26 121.4(3) . . ?
O5 C29 C26 115.7(3) . . ?
C29 O5 H5O 108(3) . . ?
HW1 OW1 HW2 108(4) . . ?
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
Fe1 C3 2.031(4) . ?
Fe1 C2 2.032(5) . ?
Fe1 C6 2.033(4) . ?
Fe1 C7 2.034(4) . ?
Fe1 C8 2.035(4) . ?
Fe1 C1 2.042(5) . ?
Fe1 C9 2.048(3) . ?
Fe1 C10 2.051(3) . ?
Fe1 C5 2.051(4) . ?
Fe1 C4 2.055(4) . ?
Pd1 N2 1.957(3) . ?
Pd1 N1 1.958(3) . ?
Pd1 O1 2.000(2) . ?
Pd1 O2 2.008(2) . ?
C1 C2 1.393(7) . ?
C1 C5 1.399(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.391(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.426(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.426(7) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.417(5) . ?
C6 C10 1.419(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.418(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.415(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.427(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.486(4) . ?
C11 O1 1.300(4) . ?
C11 C12 1.387(4) . ?
C12 C13 1.409(4) . ?
C12 H12 0.9500 . ?
C13 N1 1.321(4) . ?
C13 C14 1.491(4) . ?
C14 C19 1.393(5) . ?
C14 C15 1.405(5) . ?
C15 C16 1.385(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(5) . ?
C16 H16 0.9500 . ?
C17 O3 1.371(4) . ?
C17 C18 1.394(5) . ?
C18 C19 1.383(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
O3 H3O 0.80(4) . ?
N1 C20 1.468(4) . ?
C20 C21 1.521(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 N2 1.473(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
N2 C22 1.297(4) . ?
C22 C23 1.435(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.414(5) . ?
C23 C28 1.438(5) . ?
C28 O2 1.321(4) . ?
C28 C27 1.391(5) . ?
C24 C25 1.367(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.396(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(5) . ?
C26 C29 1.485(5) . ?
C27 H27 0.9500 . ?
C29 O4 1.240(4) . ?
C29 O5 1.298(4) . ?
O5 H5O 0.81(5) . ?
OW1 HW1 0.869(19) . ?
OW1 HW2 0.864(19) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3O OW1 0.80(4) 1.91(4) 2.713(4) 178(5) 1_545 yes
O5 H5O O4 0.81(5) 1.79(5) 2.594(4) 172(5) 2_676 yes
OW1 HW1 O2 0.869(19) 1.81(2) 2.669(3) 170(4) . yes
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
C5 C1 C2 C3 -1.1(5) . . . . ?
Fe1 C1 C2 C3 -60.3(3) . . . . ?
C5 C1 C2 Fe1 59.2(3) . . . . ?
C1 C2 C3 C4 0.8(5) . . . . ?
Fe1 C2 C3 C4 -59.9(3) . . . . ?
C1 C2 C3 Fe1 60.6(3) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
Fe1 C3 C4 C5 -59.7(3) . . . . ?
C2 C3 C4 Fe1 59.6(3) . . . . ?
C2 C1 C5 C4 1.1(5) . . . . ?
Fe1 C1 C5 C4 59.8(3) . . . . ?
C2 C1 C5 Fe1 -58.7(3) . . . . ?
C3 C4 C5 C1 -0.6(5) . . . . ?
Fe1 C4 C5 C1 -59.7(3) . . . . ?
C3 C4 C5 Fe1 59.2(3) . . . . ?
C10 C6 C7 C8 0.2(4) . . . . ?
Fe1 C6 C7 C8 -59.4(3) . . . . ?
C10 C6 C7 Fe1 59.6(3) . . . . ?
C6 C7 C8 C9 -0.5(4) . . . . ?
Fe1 C7 C8 C9 -59.9(2) . . . . ?
C6 C7 C8 Fe1 59.4(3) . . . . ?
C7 C8 C9 C10 0.7(4) . . . . ?
Fe1 C8 C9 C10 -58.9(2) . . . . ?
C7 C8 C9 Fe1 59.5(3) . . . . ?
C7 C6 C10 C9 0.2(4) . . . . ?
Fe1 C6 C10 C9 59.4(2) . . . . ?
C7 C6 C10 C11 176.4(3) . . . . ?
Fe1 C6 C10 C11 -124.4(3) . . . . ?
C7 C6 C10 Fe1 -59.2(3) . . . . ?
C8 C9 C10 C6 -0.5(4) . . . . ?
Fe1 C9 C10 C6 -59.1(2) . . . . ?
C8 C9 C10 C11 -176.7(3) . . . . ?
Fe1 C9 C10 C11 124.7(3) . . . . ?
C8 C9 C10 Fe1 58.6(2) . . . . ?
C6 C10 C11 O1 -3.1(5) . . . . ?
C9 C10 C11 O1 172.4(3) . . . . ?
Fe1 C10 C11 O1 -95.0(3) . . . . ?
C6 C10 C11 C12 -179.3(3) . . . . ?
C9 C10 C11 C12 -3.9(5) . . . . ?
Fe1 C10 C11 C12 88.7(4) . . . . ?
C12 C11 O1 Pd1 -3.5(4) . . . . ?
C10 C11 O1 Pd1 -179.37(19) . . . . ?
O1 C11 C12 C13 -5.5(6) . . . . ?
C10 C11 C12 C13 170.2(3) . . . . ?
C11 C12 C13 N1 9.6(5) . . . . ?
C11 C12 C13 C14 -166.9(3) . . . . ?
N1 C13 C14 C19 -68.1(4) . . . . ?
C12 C13 C14 C19 108.6(4) . . . . ?
N1 C13 C14 C15 115.9(4) . . . . ?
C12 C13 C14 C15 -67.5(4) . . . . ?
C19 C14 C15 C16 -1.1(5) . . . . ?
C13 C14 C15 C16 175.1(3) . . . . ?
C14 C15 C16 C17 0.3(5) . . . . ?
C15 C16 C17 O3 -179.1(3) . . . . ?
C15 C16 C17 C18 0.9(5) . . . . ?
O3 C17 C18 C19 178.7(3) . . . . ?
C16 C17 C18 C19 -1.4(5) . . . . ?
C17 C18 C19 C14 0.6(5) . . . . ?
C15 C14 C19 C18 0.6(5) . . . . ?
C13 C14 C19 C18 -175.5(3) . . . . ?
C12 C13 N1 C20 -173.6(3) . . . . ?
C14 C13 N1 C20 2.7(5) . . . . ?
C12 C13 N1 Pd1 -3.8(5) . . . . ?
C14 C13 N1 Pd1 172.5(2) . . . . ?
C13 N1 C20 C21 -156.0(3) . . . . ?
Pd1 N1 C20 C21 33.1(4) . . . . ?
N1 C20 C21 N2 -38.6(4) . . . . ?
C20 C21 N2 C22 -159.0(3) . . . . ?
C20 C21 N2 Pd1 27.9(3) . . . . ?
C21 N2 C22 C23 -174.6(3) . . . . ?
Pd1 N2 C22 C23 -2.4(5) . . . . ?
N2 C22 C23 C24 179.1(3) . . . . ?
N2 C22 C23 C28 -0.3(6) . . . . ?
C24 C23 C28 O2 -176.6(3) . . . . ?
C22 C23 C28 O2 2.8(5) . . . . ?
C24 C23 C28 C27 2.8(5) . . . . ?
C22 C23 C28 C27 -177.8(3) . . . . ?
C27 C28 O2 Pd1 178.4(2) . . . . ?
C23 C28 O2 Pd1 -2.2(5) . . . . ?
C22 C23 C24 C25 179.9(3) . . . . ?
C28 C23 C24 C25 -0.7(5) . . . . ?
C23 C24 C25 C26 -1.5(5) . . . . ?
C24 C25 C26 C27 1.5(5) . . . . ?
C24 C25 C26 C29 -179.8(3) . . . . ?
O2 C28 C27 C26 176.6(3) . . . . ?
C23 C28 C27 C26 -2.9(5) . . . . ?
C25 C26 C27 C28 0.7(5) . . . . ?
C29 C26 C27 C28 -178.0(3) . . . . ?
C27 C26 C29 O4 179.9(3) . . . . ?
C25 C26 C29 O4 1.2(5) . . . . ?
C27 C26 C29 O5 -0.7(5) . . . . ?
C25 C26 C29 O5 -179.4(3) . . . . ?
