# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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. 
# 
#######################################################################

data_130k
_database_code_depnum_ccdc_archive 'CCDC 2350741'
loop_
_audit_author_name
_audit_author_address
'J. P. Xue'
;Ningbo University
China
;
_audit_update_record             
;
2024-05-23 deposited with the CCDC.	2025-07-21 downloaded from the CCDC.
;
_audit_creation_date             2024-05-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C26 H20 Fe N12 Pd, 3(H2 O), C H4 O, 0.5(C H O)'
_chemical_formula_sum            'C27.50 H30.50 Fe N12 O4.50 Pd'
_chemical_formula_weight         763.39
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2810(15)
_cell_length_b                   14.499(3)
_cell_length_c                   15.355(3)
_cell_angle_alpha                104.60(3)
_cell_angle_beta                 99.89(3)
_cell_angle_gamma                90.32(3)
_cell_volume                     1543.3(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10670
_cell_measurement_temperature    130
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      3.14
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.110
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             775
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.902
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9249
_diffrn_reflns_point_group_measured_fraction_full 0.902
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        25.022
_diffrn_reflns_theta_max         25.022
_diffrn_reflns_theta_min         1.453
_diffrn_ambient_temperature      130
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4293
_reflns_number_total             4930
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.339
_refine_diff_density_min         -2.047
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         4930
_refine_ls_number_restraints     403
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0745
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1612P)²+2.1842P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2042
_refine_ls_wR_factor_ref         0.2148
_refine_special_details          ?
_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, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O4-C27
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 3.8A
Uanis(O4) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O5) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C28) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: O5(0.5) H5A(0.5)
5.a Riding coordinates:
 O1(H1A,H1B), C27(H27A,H27B,H27C), O4(H4A), O5(H5A), O2(H2A,H2B), O3(H3A,H3B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10),
 C11(H11), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
C1 C -0.0005(10) -0.0748(5) -0.2957(5) 0.0532(15) Uani 1 1 d . U . . .
H1 H -0.045532 -0.128918 -0.344650 0.064 Uiso 1 1 calc R U . . .
C2 C -0.0038(10) -0.0775(5) -0.2063(5) 0.0513(14) Uani 1 1 d . U . . .
H2 H -0.052992 -0.132814 -0.194128 0.062 Uiso 1 1 calc R U . . .
C3 C 0.0655(10) 0.0016(5) -0.1341(5) 0.0506(14) Uani 1 1 d . U . . .
H3 H 0.066714 -0.001274 -0.072904 0.061 Uiso 1 1 calc R U . . .
C4 C 0.0686(10) 0.0068(5) -0.3142(5) 0.0514(14) Uani 1 1 d . U . . .
H4 H 0.072582 0.008393 -0.375330 0.062 Uiso 1 1 calc R U . . .
C5 C 0.1316(10) 0.0861(5) -0.2418(5) 0.0499(14) Uani 1 1 d . U . . .
H5 H 0.174824 0.142427 -0.254404 0.060 Uiso 1 1 calc R U . . .
C6 C 0.1328(10) 0.0846(5) -0.1506(5) 0.0494(14) Uani 1 1 d . U . . .
C7 C 0.1992(10) 0.1688(5) -0.0768(5) 0.0485(13) Uani 1 1 d . U . . .
H7 H 0.219818 0.226181 -0.093704 0.058 Uiso 1 1 calc R U . . .
C8 C 0.2337(10) 0.1731(5) 0.0122(5) 0.0492(14) Uani 1 1 d . U . . .
H8 H 0.218004 0.116260 0.030802 0.059 Uiso 1 1 calc R U . . .
C9 C 0.2945(10) 0.2612(5) 0.0823(5) 0.0464(14) Uani 1 1 d . U . . .
H9 H 0.314714 0.318862 0.065783 0.056 Uiso 1 1 calc R U . . .
C10 C 0.4076(10) 0.4360(5) 0.2223(5) 0.0465(15) Uani 1 1 d . U . . .
H10 H 0.399881 0.453006 0.165982 0.056 Uiso 1 1 calc R U . . .
C11 C 0.4009(9) 0.3538(4) 0.3217(4) 0.0393(13) Uani 1 1 d . U . . .
H11 H 0.387607 0.302231 0.348343 0.047 Uiso 1 1 calc R U . . .
C12 C 0.8015(10) 0.6396(4) 0.4769(5) 0.0402(13) Uani 1 1 d . U . . .
C13 C 1.1885(10) 0.6401(4) 0.4721(5) 0.0394(13) Uani 1 1 d . U . . .
C14 C 1.1758(9) 0.8305(4) 0.4568(5) 0.0393(13) Uani 1 1 d . U . . .
C15 C 0.8016(10) 0.8306(4) 0.4636(5) 0.0406(13) Uani 1 1 d . U . . .
C16 C 0.0739(10) 0.5847(5) -0.3267(5) 0.0525(15) Uani 1 1 d . U . . .
H16 H 0.041638 0.552599 -0.389774 0.063 Uiso 1 1 calc R U . . .
C17 C 0.0341(11) 0.5410(6) -0.2605(5) 0.0543(15) Uani 1 1 d . U . . .
H17 H -0.024810 0.478798 -0.278021 0.065 Uiso 1 1 calc R U . . .
C18 C 0.0813(11) 0.5892(5) -0.1685(6) 0.0542(14) Uani 1 1 d . U . . .
H18 H 0.051540 0.559269 -0.123991 0.065 Uiso 1 1 calc R U . . .
C19 C 0.1598(10) 0.6740(5) -0.3003(5) 0.0521(14) Uani 1 1 d . U . . .
H19 H 0.188288 0.703408 -0.345456 0.063 Uiso 1 1 calc R U . . .
C20 C 0.2051(10) 0.7214(5) -0.2099(5) 0.0497(13) Uani 1 1 d . U . . .
H20 H 0.261373 0.784067 -0.193617 0.060 Uiso 1 1 calc R U . . .
C21 C 0.1706(10) 0.6795(5) -0.1393(5) 0.0482(13) Uani 1 1 d . U . . .
C22 C 0.2118(10) 0.7289(5) -0.0440(5) 0.0513(14) Uani 1 1 d . U . . .
H22 H 0.184748 0.694521 -0.002204 0.062 Uiso 1 1 calc R U . . .
C23 C 0.2843(10) 0.8181(5) -0.0076(5) 0.0506(14) Uani 1 1 d . U . . .
H23 H 0.313715 0.854337 -0.047475 0.061 Uiso 1 1 calc R U . . .
C24 C 0.3198(10) 0.8619(5) 0.0899(5) 0.0510(14) Uani 1 1 d . U . . .
H24 H 0.292851 0.827253 0.131546 0.061 Uiso 1 1 calc R U . . .
C25 C 0.4687(10) 1.0814(5) 0.2506(5) 0.0481(15) Uani 1 1 d . U . . .
H25 H 0.483002 1.126053 0.216163 0.058 Uiso 1 1 calc R U . . .
C26 C 0.4178(10) 0.9509(5) 0.2870(5) 0.0460(14) Uani 1 1 d . U . . .
H26 H 0.389039 0.886056 0.284073 0.055 Uiso 1 1 calc R U . . .
Fe1 Fe 0.500000 0.500000 0.500000 0.0368(3) Uani 1 2 d S . P . .
Fe2 Fe 0.500000 1.000000 0.500000 0.0373(3) Uani 1 2 d S . P . .
N1 N 0.3199(9) 0.2596(4) 0.1655(4) 0.0495(14) Uani 1 1 d . . . . .
N2 N 0.3734(8) 0.3470(4) 0.2305(4) 0.0435(13) Uani 1 1 d . . . . .
N3 N 0.4530(8) 0.4952(4) 0.3037(4) 0.0452(13) Uani 1 1 d . . . . .
N4 N 0.4487(7) 0.4423(4) 0.3674(4) 0.0416(12) Uani 1 1 d . . . . .
N5 N 0.6866(8) 0.5881(4) 0.4843(4) 0.0374(11) Uani 1 1 d . . . . .
N6 N 1.3087(8) 0.5897(4) 0.4824(4) 0.0388(12) Uani 1 1 d . . . . .
N7 N 1.2820(8) 0.8889(4) 0.4566(4) 0.0426(13) Uani 1 1 d . . . . .
N8 N 0.6939(8) 0.8903(4) 0.4663(4) 0.0430(13) Uani 1 1 d . . . . .
N9 N 0.3883(8) 0.9481(4) 0.1193(4) 0.0483(13) Uani 1 1 d . . . . .
N10 N 0.4196(8) 0.9867(4) 0.2127(4) 0.0444(13) Uani 1 1 d . . . . .
N11 N 0.4934(8) 1.1028(4) 0.3391(4) 0.0460(13) Uani 1 1 d . . . . .
N12 N 0.4611(7) 1.0181(4) 0.3616(4) 0.0405(12) Uani 1 1 d . . . . .
O1 O 0.4616(7) 0.6948(3) 0.3270(4) 0.0602(15) Uani 1 1 d . . . . .
H1A H 0.409707 0.746559 0.348194 0.090 Uiso 1 1 d R U . . .
H1B H 0.456107 0.633589 0.316164 0.090 Uiso 1 1 d R U . . .
Pd1 Pd 0.99030(6) 0.73326(3) 0.46409(3) 0.0363(2) Uani 1 1 d . . . . .
C27 C -0.356(2) 0.4385(12) -0.0717(10) 0.143(5) Uani 1 1 d D U . . .
H27A H -0.429704 0.486256 -0.059983 0.215 Uiso 1 1 d R U . . .
H27B H -0.342314 0.414996 -0.123273 0.215 Uiso 1 1 d R U . . .
H27C H -0.425764 0.392936 -0.048833 0.215 Uiso 1 1 d R U . . .
O4 O -0.1596(18) 0.4683(8) -0.0535(7) 0.152(4) Uani 1 1 d D U . . .
H4A H -0.085395 0.435931 -0.059857 0.228 Uiso 1 1 d R U . . .
C28 C -0.500000 0.500000 0.000000 0.173(8) Uani 1 2 d S U P . .
O5 O -0.373(3) 0.5670(10) 0.0218(12) 0.109(5) Uani 0.5 1 d . U P . .
H5A H -0.290287 0.551675 -0.010224 0.164 Uiso 0.5 1 d R U P . .
O2 O 0.7480(11) 0.6555(6) 0.2159(6) 0.106(3) Uani 1 1 d . . . . .
H2A H 0.825470 0.633188 0.199874 0.159 Uiso 1 1 d R U . . .
H2B H 0.643800 0.650428 0.213944 0.159 Uiso 1 1 d R U . . .
O3 O -0.1399(9) 0.3044(5) -0.1976(5) 0.086(2) Uani 1 1 d . . . . .
H3A H -0.177111 0.340186 -0.224641 0.128 Uiso 1 1 d R U . . .
H3B H -0.033071 0.279726 -0.173111 0.128 Uiso 1 1 d 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
C1 H1 0.9500 . ?
C1 C2 1.387(11) . ?
C1 C4 1.395(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.400(10) . ?
C3 H3 0.9500 . ?
C3 C6 1.393(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.404(10) . ?
C6 C7 1.455(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.332(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.457(9) . ?
C9 H9 0.9500 . ?
C9 N1 1.266(9) . ?
C10 H10 0.9500 . ?
C10 N2 1.352(8) . ?
C10 N3 1.313(9) . ?
C11 H11 0.9500 . ?
C11 N2 1.359(8) . ?
C11 N4 1.311(8) . ?
C12 N5 1.157(10) . ?
C12 Pd1 1.995(7) . ?
C13 N6 1.159(10) . ?
C13 Pd1 1.992(7) . ?
C14 N7 1.145(9) . ?
C14 Pd1 1.983(6) . ?
C15 N8 1.168(9) . ?
C15 Pd1 1.976(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.394(11) . ?
C16 C19 1.368(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(12) . ?
C18 H18 0.9500 . ?
C18 C21 1.390(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.367(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.425(10) . ?
C21 C22 1.437(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.338(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.449(11) . ?
C24 H24 0.9500 . ?
C24 N9 1.283(9) . ?
C25 H25 0.9500 . ?
C25 N10 1.367(9) . ?
C25 N11 1.295(9) . ?
C26 H26 0.9500 . ?
C26 N10 1.369(9) . ?
C26 N12 1.293(9) . ?
Fe1 N4 1.965(6) 2_666 ?
Fe1 N4 1.965(6) . ?
Fe1 N5 1.946(6) 2_666 ?
Fe1 N5 1.946(6) . ?
Fe1 N6 1.942(6) 1_455 ?
Fe1 N6 1.942(6) 2_766 ?
Fe2 N7 2.151(6) 1_455 ?
Fe2 N7 2.151(6) 2_776 ?
Fe2 N8 2.157(6) . ?
Fe2 N8 2.157(6) 2_676 ?
Fe2 N12 2.177(5) 2_676 ?
Fe2 N12 2.177(5) . ?
N1 N2 1.407(7) . ?
N3 N4 1.390(8) . ?
N9 N10 1.380(8) . ?
N11 N12 1.387(7) . ?
O1 H1A 0.8565 . ?
O1 H1B 0.8604 . ?
C27 H27A 0.8812 . ?
C27 H27B 0.8025 . ?
C27 H27C 0.9968 . ?
C27 O4 1.449(14) . ?
O4 H4A 0.7206 . ?
C28 H27A 1.1048 . ?
C28 O5 1.275(15) 2_465 ?
C28 O5 1.275(15) . ?
O5 H5A 0.8402 . ?
O2 H2A 0.7023 . ?
O2 H2B 0.7562 . ?
O3 H3A 0.7663 . ?
O3 H3B 0.9189 . ?

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
C2 C1 H1 119.8 . . ?
C2 C1 C4 120.4(7) . . ?
C4 C1 H1 119.8 . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.8(7) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.5 . . ?
C6 C3 C2 121.0(7) . . ?
C6 C3 H3 119.5 . . ?
C1 C4 H4 120.4 . . ?
C5 C4 C1 119.1(7) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.6(7) . . ?
C6 C5 H5 119.2 . . ?
C3 C6 C5 118.1(7) . . ?
C3 C6 C7 121.9(7) . . ?
C5 C6 C7 120.0(7) . . ?
C6 C7 H7 116.9 . . ?
C8 C7 C6 126.2(7) . . ?
C8 C7 H7 116.9 . . ?
C7 C8 H8 118.6 . . ?
C7 C8 C9 122.8(7) . . ?
C9 C8 H8 118.6 . . ?
C8 C9 H9 120.6 . . ?
N1 C9 C8 118.8(6) . . ?
N1 C9 H9 120.6 . . ?
N2 C10 H10 125.1 . . ?
N3 C10 H10 125.1 . . ?
N3 C10 N2 109.8(6) . . ?
N2 C11 H11 125.2 . . ?
N4 C11 H11 125.2 . . ?
N4 C11 N2 109.6(5) . . ?
N5 C12 Pd1 177.2(6) . . ?
N6 C13 Pd1 175.5(7) . . ?
N7 C14 Pd1 176.8(6) . . ?
N8 C15 Pd1 177.4(7) . . ?
C17 C16 H16 120.2 . . ?
C19 C16 H16 120.2 . . ?
C19 C16 C17 119.6(7) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.4(7) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 118.8 . . ?
C21 C18 C17 122.5(7) . . ?
C21 C18 H18 118.8 . . ?
C16 C19 H19 119.6 . . ?
C20 C19 C16 120.8(7) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.0 . . ?
C19 C20 C21 121.9(7) . . ?
C21 C20 H20 119.0 . . ?
C18 C21 C20 115.7(7) . . ?
C18 C21 C22 121.2(7) . . ?
C20 C21 C22 123.0(7) . . ?
C21 C22 H22 116.5 . . ?
C23 C22 C21 127.1(7) . . ?
C23 C22 H22 116.5 . . ?
C22 C23 H23 118.6 . . ?
C22 C23 C24 122.9(7) . . ?
C24 C23 H23 118.6 . . ?
C23 C24 H24 120.5 . . ?
N9 C24 C23 119.0(7) . . ?
N9 C24 H24 120.5 . . ?
N10 C25 H25 124.0 . . ?
N11 C25 H25 124.0 . . ?
N11 C25 N10 112.0(6) . . ?
N10 C26 H26 125.0 . . ?
N12 C26 H26 125.0 . . ?
N12 C26 N10 110.1(6) . . ?
N4 Fe1 N4 180.0 2_666 . ?
N5 Fe1 N4 90.2(2) . . ?
N5 Fe1 N4 89.8(2) 2_666 . ?
N5 Fe1 N4 89.8(2) . 2_666 ?
N5 Fe1 N4 90.2(2) 2_666 2_666 ?
N5 Fe1 N5 180.0 2_666 . ?
N6 Fe1 N4 91.3(2) 2_766 . ?
N6 Fe1 N4 88.7(2) 2_766 2_666 ?
N6 Fe1 N4 91.3(2) 1_455 2_666 ?
N6 Fe1 N4 88.7(2) 1_455 . ?
N6 Fe1 N5 90.1(2) 1_455 2_666 ?
N6 Fe1 N5 89.9(2) 1_455 . ?
N6 Fe1 N5 90.1(2) 2_766 . ?
N6 Fe1 N5 89.9(2) 2_766 2_666 ?
N6 Fe1 N6 180.0 2_766 1_455 ?
N7 Fe2 N7 180.0 2_776 1_455 ?
N7 Fe2 N8 92.6(2) 1_455 2_676 ?
N7 Fe2 N8 87.4(2) 1_455 . ?
N7 Fe2 N8 92.6(2) 2_776 . ?
N7 Fe2 N8 87.4(2) 2_776 2_676 ?
N7 Fe2 N12 89.8(2) 2_776 2_676 ?
N7 Fe2 N12 90.2(2) 2_776 . ?
N7 Fe2 N12 89.8(2) 1_455 . ?
N7 Fe2 N12 90.2(2) 1_455 2_676 ?
N8 Fe2 N8 180.0 . 2_676 ?
N8 Fe2 N12 90.6(2) . . ?
N8 Fe2 N12 90.6(2) 2_676 2_676 ?
N8 Fe2 N12 89.4(2) . 2_676 ?
N8 Fe2 N12 89.4(2) 2_676 . ?
N12 Fe2 N12 180.0 2_676 . ?
C9 N1 N2 116.6(6) . . ?
C10 N2 C11 106.1(5) . . ?
C10 N2 N1 132.4(6) . . ?
C11 N2 N1 121.5(5) . . ?
C10 N3 N4 107.1(5) . . ?
C11 N4 Fe1 129.9(4) . . ?
C11 N4 N3 107.3(6) . . ?
N3 N4 Fe1 122.7(4) . . ?
C12 N5 Fe1 177.9(6) . . ?
C13 N6 Fe1 176.9(6) . 1_655 ?
C14 N7 Fe2 162.4(5) . 1_655 ?
C15 N8 Fe2 168.4(5) . . ?
C24 N9 N10 116.9(6) . . ?
C25 N10 C26 103.6(6) . . ?
C25 N10 N9 121.8(6) . . ?
C26 N10 N9 134.6(6) . . ?
C25 N11 N12 105.6(6) . . ?
C26 N12 Fe2 125.9(4) . . ?
C26 N12 N11 108.7(5) . . ?
N11 N12 Fe2 125.2(4) . . ?
H1A O1 H1B 146.0 . . ?
C13 Pd1 C12 90.5(3) . . ?
C14 Pd1 C12 177.3(2) . . ?
C14 Pd1 C13 90.8(3) . . ?
C15 Pd1 C12 90.8(3) . . ?
C15 Pd1 C13 176.5(3) . . ?
C15 Pd1 C14 87.8(3) . . ?
H27A C27 H27B 120.1 . . ?
H27A C27 H27C 96.7 . . ?
H27B C27 H27C 110.5 . . ?
O4 C27 H27A 113.6 . . ?
O4 C27 H27B 86.3 . . ?
O4 C27 H27C 131.8 . . ?
C27 O4 H4A 124.1 . . ?
C27 C28 H27A 154.5 2_465 . ?
O5 C28 C27 85.1(10) 2_465 2_465 ?
O5 C28 C27 94.9(10) . 2_465 ?
O5 C28 H27A 103.4 2_465 . ?
O5 C28 H27A 76.6 . . ?
O5 C28 O5 180.0(14) . 2_465 ?
C28 O5 H5A 109.5 . . ?
H2A O2 H2B 144.8 . . ?
H3A O3 H3B 143.9 . . ?

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
C1 C2 C3 C6 2.0(11) . . . . ?
C1 C4 C5 C6 2.1(11) . . . . ?
C2 C1 C4 C5 -0.9(11) . . . . ?
C2 C3 C6 C5 -0.9(11) . . . . ?
C2 C3 C6 C7 177.7(7) . . . . ?
C3 C6 C7 C8 11.9(12) . . . . ?
C4 C1 C2 C3 -1.1(11) . . . . ?
C4 C5 C6 C3 -1.1(11) . . . . ?
C4 C5 C6 C7 -179.8(7) . . . . ?
C5 C6 C7 C8 -169.4(7) . . . . ?
C6 C7 C8 C9 -178.0(7) . . . . ?
C7 C8 C9 N1 178.3(7) . . . . ?
C8 C9 N1 N2 -178.3(6) . . . . ?
C9 N1 N2 C10 -1.2(11) . . . . ?
C9 N1 N2 C11 178.7(6) . . . . ?
C10 N3 N4 C11 0.0(7) . . . . ?
C10 N3 N4 Fe1 -178.3(5) . . . . ?
C16 C17 C18 C21 -1.1(12) . . . . ?
C16 C19 C20 C21 1.8(11) . . . . ?
C17 C16 C19 C20 -0.8(11) . . . . ?
C17 C18 C21 C20 2.1(11) . . . . ?
C17 C18 C21 C22 177.8(7) . . . . ?
C18 C21 C22 C23 -174.8(7) . . . . ?
C19 C16 C17 C18 0.4(11) . . . . ?
C19 C20 C21 C18 -2.4(10) . . . . ?
C19 C20 C21 C22 -178.1(7) . . . . ?
C20 C21 C22 C23 0.6(12) . . . . ?
C21 C22 C23 C24 179.6(7) . . . . ?
C22 C23 C24 N9 -179.5(7) . . . . ?
C23 C24 N9 N10 180.0(6) . . . . ?
C24 N9 N10 C25 -171.3(7) . . . . ?
C24 N9 N10 C26 10.4(12) . . . . ?
C25 N11 N12 C26 -0.5(8) . . . . ?
C25 N11 N12 Fe2 174.9(5) . . . . ?
N2 C10 N3 N4 0.2(8) . . . . ?
N2 C11 N4 Fe1 177.9(4) . . . . ?
N2 C11 N4 N3 -0.2(7) . . . . ?
N3 C10 N2 C11 -0.3(8) . . . . ?
N3 C10 N2 N1 179.7(6) . . . . ?
N4 C11 N2 C10 0.3(7) . . . . ?
N4 C11 N2 N1 -179.7(5) . . . . ?
N10 C25 N11 N12 0.6(8) . . . . ?
N10 C26 N12 Fe2 -175.2(4) . . . . ?
N10 C26 N12 N11 0.1(8) . . . . ?
N11 C25 N10 C26 -0.6(8) . . . . ?
N11 C25 N10 N9 -179.3(6) . . . . ?
N12 C26 N10 C25 0.2(8) . . . . ?
N12 C26 N10 N9 178.8(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT029_130k                
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.902 Why?  
RESPONSE: The dataset was collected on the beamline equipped with 1-axis. 
goniometer, which allows phi-scans. The orientation of the small-molecule 
crystal did  not allowed to collect 100 % of reflections in this regime, 
especially the low symmetry of crystal.
;
# end Validation Reply Form
####################################################################### 
# 
# 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. 
# 
#######################################################################

data_85k
_database_code_depnum_ccdc_archive 'CCDC 2357613'
loop_
_audit_author_name
_audit_author_address
'J. P. Xue'
;Ningbo University
China
;
_audit_update_record             
;
2024-05-23 deposited with the CCDC.	2025-07-21 downloaded from the CCDC.
;
_audit_creation_date             2024-05-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C26 H20 Fe N12 Pd, C H4 O, 3(H2 O), 0.5(C H O)'
_chemical_formula_sum            'C27.50 H30.50 Fe N12 O4.50 Pd'
_chemical_formula_weight         763.39
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2600(15)
_cell_length_b                   14.476(3)
_cell_length_c                   15.344(3)
_cell_angle_alpha                104.57(3)
_cell_angle_beta                 99.87(3)
_cell_angle_gamma                90.32(3)
_cell_volume                     1535.6(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5538
_cell_measurement_temperature    85
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      3.14
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             775
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1123
_diffrn_reflns_av_unetI/netI     0.1053
_diffrn_reflns_Laue_measured_fraction_full 0.661
_diffrn_reflns_Laue_measured_fraction_max 0.661
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5359
_diffrn_reflns_point_group_measured_fraction_full 0.661
_diffrn_reflns_point_group_measured_fraction_max 0.661
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.455
_diffrn_ambient_temperature      85
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.661
_diffrn_measured_fraction_theta_max 0.661
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2605
_reflns_number_total             3590
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         4.466
_refine_diff_density_min         -1.919
_refine_diff_density_rms         0.272
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.370
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         3590
_refine_ls_number_restraints     375
_refine_ls_R_factor_all          0.1558
_refine_ls_R_factor_gt           0.1307
_refine_ls_restrained_S_all      1.321
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3327
_refine_ls_wR_factor_ref         0.3547
_refine_special_details          ?
_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, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O5-C28
 1.35 with sigma of 0.02
 O4-C27
 1.3 with sigma of 0.02
3. Rigid bond restraints
 O5, C28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C1 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14
\\sim C15 \\sim C16 \\sim C19 \\sim C20 \\sim C21 \\sim C18 \\sim C17 \\sim C22
\\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28: within 3.8A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 3.8A
N1 \\sim N2 \\sim N3 \\sim N4 \\sim N5 \\sim N6 \\sim N7 \\sim N8 \\sim N9
\\sim N10 \\sim N11 \\sim N12: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 3.8A
O1 \\sim O4 \\sim O5 \\sim O2 \\sim O3: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 3.8A
C28 \\sim C27: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: O5(0.5) H5A(0.5)
6.a Riding coordinates:
 C27(H27A,H27B,H27C), O1(H1A,H1B), O4(H4A), O5(H5A), O2(H2A,H2B), O3(H3A,H3B)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C3(H3), C2(H2), C1(H1), C7(H7), C8(H8), C9(H9), C10(H10),
 C11(H11), C16(H16), C19(H19), C20(H20), C18(H18), C17(H17), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26)
6.c Fitted hexagon refined as free rotating group:
 C4(C5,C6,C3,C2,C1), C16(C19,C20,C21,C18,C17)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
C4 C -0.4343(17) 0.0072(7) -0.3153(5) 0.064(5) Uani 1 1 d G . . . .
H4 H -0.432428 0.009816 -0.376408 0.077 Uiso 1 1 calc R U . . .
C5 C -0.3671(16) 0.0855(6) -0.2429(6) 0.051(4) Uani 1 1 d G . . . .
H5 H -0.319289 0.141598 -0.254429 0.061 Uiso 1 1 calc R U . . .
C6 C -0.3697(16) 0.0816(6) -0.1535(5) 0.049(4) Uani 1 1 d G . . . .
C3 C -0.4396(16) -0.0005(7) -0.1365(5) 0.055(4) Uani 1 1 d G . . . .
H3 H -0.441437 -0.003134 -0.075458 0.066 Uiso 1 1 calc R U . . .
C2 C -0.5068(15) -0.0788(6) -0.2090(7) 0.054(4) Uani 1 1 d G . . . .
H2 H -0.554576 -0.134917 -0.197436 0.064 Uiso 1 1 calc R U . . .
C1 C -0.5041(16) -0.0749(6) -0.2984(6) 0.052(4) Uani 1 1 d G . . . .
H1 H -0.550074 -0.128444 -0.347911 0.063 Uiso 1 1 calc R U . . .
C7 C -0.298(2) 0.1686(10) -0.0742(11) 0.049(3) Uani 1 1 d . U . . .
H7 H -0.274756 0.226171 -0.090492 0.059 Uiso 1 1 calc R U . . .
C8 C -0.266(2) 0.1727(11) 0.0089(12) 0.049(3) Uani 1 1 d . U . . .
H8 H -0.281131 0.115517 0.027023 0.059 Uiso 1 1 calc R U . . .
C9 C -0.206(3) 0.2604(11) 0.0802(12) 0.053(3) Uani 1 1 d . U . . .
H9 H -0.187454 0.318703 0.064257 0.063 Uiso 1 1 calc R U . . .
C10 C -0.089(3) 0.4360(11) 0.2238(12) 0.054(3) Uani 1 1 d . U . . .
H10 H -0.092957 0.453804 0.168032 0.065 Uiso 1 1 calc R U . . .
C11 C -0.098(2) 0.3538(11) 0.3216(12) 0.051(3) Uani 1 1 d . U . . .
H11 H -0.107452 0.302021 0.348552 0.061 Uiso 1 1 calc R U . . .
C12 C 0.296(3) 0.6402(10) 0.4757(10) 0.044(3) Uani 1 1 d . U . . .
C13 C 0.693(3) 0.6398(11) 0.4722(10) 0.043(3) Uani 1 1 d . U . . .
C14 C 0.680(2) 0.8335(10) 0.4594(10) 0.041(3) Uani 1 1 d . U . . .
C15 C 0.297(2) 0.8347(10) 0.4637(10) 0.041(3) Uani 1 1 d . U . . .
C16 C -0.4255(17) 0.5844(7) -0.3252(5) 0.060(3) Uani 1 1 d G U . . .
H16 H -0.457134 0.552024 -0.388246 0.072 Uiso 1 1 calc R U . . .
C19 C -0.3376(17) 0.6752(6) -0.2990(5) 0.055(2) Uani 1 1 d G U . . .
H19 H -0.309158 0.704825 -0.344085 0.066 Uiso 1 1 calc R U . . .
C20 C -0.2913(16) 0.7226(5) -0.2068(6) 0.055(2) Uani 1 1 d G U . . .
H20 H -0.231198 0.784677 -0.188842 0.066 Uiso 1 1 calc R U . . .
C21 C -0.3329(17) 0.6793(7) -0.1408(4) 0.056(2) Uani 1 1 d G U . . .
C18 C -0.4208(17) 0.5885(7) -0.1670(6) 0.057(2) Uani 1 1 d G U . . .
H18 H -0.449189 0.558927 -0.121917 0.068 Uiso 1 1 calc R U . . .
C17 C -0.4671(16) 0.5411(6) -0.2592(7) 0.056(3) Uani 1 1 d G U . . .
H17 H -0.527151 0.479073 -0.277160 0.067 Uiso 1 1 calc R U . . .
C22 C -0.287(3) 0.7278(11) -0.0431(12) 0.056(2) Uani 1 1 d . U . . .
H22 H -0.311197 0.692036 -0.001868 0.067 Uiso 1 1 calc R U . . .
C23 C -0.214(3) 0.8175(11) -0.0056(12) 0.054(3) Uani 1 1 d . U . . .
H23 H -0.182420 0.853278 -0.045427 0.065 Uiso 1 1 calc R U . . .
C24 C -0.181(3) 0.8630(11) 0.0914(13) 0.056(3) Uani 1 1 d . U . . .
H24 H -0.211341 0.829351 0.133267 0.067 Uiso 1 1 calc R U . . .
C25 C -0.035(2) 1.0821(11) 0.2537(12) 0.053(3) Uani 1 1 d . U . . .
H25 H -0.025133 1.127559 0.219363 0.064 Uiso 1 1 calc R U . . .
C26 C -0.077(3) 0.9525(12) 0.2905(12) 0.055(3) Uani 1 1 d . U . . .
H26 H -0.101559 0.887455 0.288758 0.066 Uiso 1 1 calc R U . . .
C27 C -0.149(3) 0.5662(16) 0.0746(17) 0.096(5) Uani 1 1 d D U . . .
H27A H -0.067888 0.533526 0.063446 0.144 Uiso 1 1 d R U . . .
H27B H -0.111628 0.592806 0.126896 0.144 Uiso 1 1 d R U . . .
H27C H -0.103608 0.613906 0.058866 0.144 Uiso 1 1 d R U . . .
Fe1 Fe 0.000000 0.500000 0.500000 0.0432(9) Uani 1 2 d S . P . .
Fe2 Fe 0.000000 1.000000 0.500000 0.0443(9) Uani 1 2 d S . P . .
N1 N -0.178(2) 0.2585(9) 0.1647(9) 0.050(3) Uani 1 1 d . U . . .
N2 N -0.128(2) 0.3461(9) 0.2290(9) 0.050(3) Uani 1 1 d . U . . .
N3 N -0.046(2) 0.4934(8) 0.3025(9) 0.050(2) Uani 1 1 d . U . . .
N4 N -0.0543(18) 0.4408(8) 0.3661(9) 0.045(2) Uani 1 1 d . U . . .
N5 N 0.190(2) 0.5896(8) 0.4854(8) 0.044(3) Uani 1 1 d . U . . .
N6 N 0.807(2) 0.5894(8) 0.4824(8) 0.042(3) Uani 1 1 d . . . . .
N7 N 0.782(2) 0.8907(9) 0.4589(9) 0.048(3) Uani 1 1 d . . . . .
N8 N 0.192(2) 0.8918(9) 0.4684(9) 0.049(3) Uani 1 1 d . U . . .
N9 N -0.112(2) 0.9474(8) 0.1203(9) 0.050(3) Uani 1 1 d . U . . .
N10 N -0.0815(19) 0.9860(8) 0.2146(9) 0.047(3) Uani 1 1 d . U . . .
N11 N -0.006(2) 1.1033(8) 0.3427(9) 0.048(3) Uani 1 1 d . U . . .
N12 N -0.038(2) 1.0179(8) 0.3623(9) 0.047(2) Uani 1 1 d . U . . .
O1 O -0.0400(16) 0.6956(7) 0.3297(9) 0.061(3) Uani 1 1 d . U . . .
H1A H -0.040755 0.647637 0.329463 0.091 Uiso 1 1 d R U . . .
H1B H -0.100215 0.736767 0.337553 0.091 Uiso 1 1 d R U . . .
O4 O -0.329(3) 0.5320(12) 0.0546(13) 0.123(5) Uani 1 1 d D U . . .
H4A H -0.401173 0.562104 0.047562 0.185 Uiso 1 1 d R U . . .
Pd1 Pd 0.49000(17) 0.73451(7) 0.46423(8) 0.0439(6) Uani 1 1 d . . . . .
C28 C 0.000000 0.500000 0.000000 0.120(9) Uani 1 2 d DS U P . .
O5 O -0.136(4) 0.433(2) -0.018(3) 0.115(6) Uani 0.5 1 d D U P . .
H5A H -0.222076 0.451986 -0.003875 0.173 Uiso 0.5 1 d R U P . .
O2 O -0.365(2) 0.6947(8) 0.1991(10) 0.080(3) Uani 1 1 d . U . . .
H2A H -0.324837 0.676017 0.165159 0.120 Uiso 1 1 d R U . . .
H2B H -0.468657 0.709787 0.201909 0.120 Uiso 1 1 d R U . . .
O3 O -0.246(3) 0.3445(12) -0.2152(13) 0.113(5) Uani 1 1 d . U . . .
H3A H -0.145179 0.327458 -0.215250 0.170 Uiso 1 1 d R U . . .
H3B H -0.275069 0.393798 -0.185340 0.170 Uiso 1 1 d 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
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C4 C1 1.3900 . ?
C5 H5 0.9500 . ?
C5 C6 1.3900 . ?
C6 C3 1.3900 . ?
C6 C7 1.530(17) . ?
C3 H3 0.9500 . ?
C3 C2 1.3900 . ?
C2 H2 0.9500 . ?
C2 C1 1.3900 . ?
C1 H1 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.24(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.46(2) . ?
C9 H9 0.9500 . ?
C9 N1 1.28(2) . ?
C10 H10 0.9500 . ?
C10 N2 1.354(18) . ?
C10 N3 1.27(2) . ?
C11 H11 0.9500 . ?
C11 N2 1.38(2) . ?
C11 N4 1.281(19) . ?
C12 N5 1.11(2) . ?
C12 Pd1 2.017(17) . ?
C13 N6 1.12(2) . ?
C13 Pd1 2.030(18) . ?
C14 N7 1.11(2) . ?
C14 Pd1 2.006(16) . ?
C15 N8 1.13(2) . ?
C15 Pd1 2.024(17) . ?
C16 H16 0.9500 . ?
C16 C19 1.3900 . ?
C16 C17 1.3900 . ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C21 1.3900 . ?
C21 C18 1.3900 . ?
C21 C22 1.46(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.3900 . ?
C17 H17 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.34(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.45(3) . ?
C24 H24 0.9500 . ?
C24 N9 1.258(19) . ?
C25 H25 0.9500 . ?
C25 N10 1.383(19) . ?
C25 N11 1.30(2) . ?
C26 H26 0.9500 . ?
C26 N10 1.37(2) . ?
C26 N12 1.25(2) . ?
C27 H27A 0.7729 . ?
C27 H27B 0.7965 . ?
C27 H27C 0.8680 . ?
C27 O4 1.348(17) . ?
Fe1 N4 1.986(12) . ?
Fe1 N4 1.986(12) 2_566 ?
Fe1 N5 1.966(14) 2_566 ?
Fe1 N5 1.966(14) . ?
Fe1 N6 1.943(14) 1_455 ?
Fe1 N6 1.943(14) 2_666 ?
Fe2 N7 2.130(14) 1_455 ?
Fe2 N7 2.130(14) 2_676 ?
Fe2 N8 2.121(14) . ?
Fe2 N8 2.121(14) 2_576 ?
Fe2 N12 2.164(12) 2_576 ?
Fe2 N12 2.164(12) . ?
N1 N2 1.399(18) . ?
N3 N4 1.390(16) . ?
N9 N10 1.390(18) . ?
N11 N12 1.372(15) . ?
O1 H1A 0.6934 . ?
O1 H1B 0.7387 . ?
O4 H4A 0.6963 . ?
C28 H27A 1.1643 . ?
C28 C28 0.0000 2_565 ?
C28 O5 1.327(18) 2_565 ?
C28 O5 1.327(18) . ?
O5 H5A 0.7331 . ?
O2 H2A 0.6430 . ?
O2 H2B 0.7874 . ?
O3 H3A 0.7751 . ?
O3 H3B 0.7956 . ?

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
C5 C4 H4 120.0 . . ?
C5 C4 C1 120.0 . . ?
C1 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C7 119.6(8) . . ?
C3 C6 C5 120.0 . . ?
C3 C6 C7 120.4(8) . . ?
C6 C3 H3 120.0 . . ?
C6 C3 C2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C1 H1 120.0 . . ?
C2 C1 C4 120.0 . . ?
C2 C1 H1 120.0 . . ?
C6 C7 H7 116.2 . . ?
C8 C7 C6 127.7(14) . . ?
C8 C7 H7 116.2 . . ?
C7 C8 H8 118.1 . . ?
C7 C8 C9 123.8(15) . . ?
C9 C8 H8 118.1 . . ?
C8 C9 H9 120.1 . . ?
N1 C9 C8 119.7(14) . . ?
N1 C9 H9 120.1 . . ?
N2 C10 H10 124.1 . . ?
N3 C10 H10 124.1 . . ?
N3 C10 N2 111.8(14) . . ?
N2 C11 H11 125.0 . . ?
N4 C11 H11 125.0 . . ?
N4 C11 N2 110.1(12) . . ?
N5 C12 Pd1 177.4(14) . . ?
N6 C13 Pd1 175.6(14) . . ?
N7 C14 Pd1 177.4(14) . . ?
N8 C15 Pd1 176.3(13) . . ?
C19 C16 H16 120.0 . . ?
C19 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C19 H19 120.0 . . ?
C20 C19 C16 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 121.2(9) . . ?
C18 C21 C20 120.0 . . ?
C18 C21 C22 118.8(9) . . ?
C21 C18 H18 120.0 . . ?
C21 C18 C17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C21 C22 H22 116.5 . . ?
C23 C22 C21 127.1(14) . . ?
C23 C22 H22 116.5 . . ?
C22 C23 H23 117.8 . . ?
C22 C23 C24 124.4(15) . . ?
C24 C23 H23 117.8 . . ?
C23 C24 H24 120.1 . . ?
N9 C24 C23 119.9(15) . . ?
N9 C24 H24 120.1 . . ?
N10 C25 H25 123.7 . . ?
N11 C25 H25 123.7 . . ?
N11 C25 N10 112.6(13) . . ?
N10 C26 H26 124.2 . . ?
N12 C26 H26 124.2 . . ?
N12 C26 N10 111.7(13) . . ?
H27A C27 H27B 101.3 . . ?
H27A C27 H27C 94.9 . . ?
H27B C27 H27C 89.2 . . ?
O4 C27 H27A 121.8 . . ?
O4 C27 H27B 115.7 . . ?
O4 C27 H27C 127.0 . . ?
N4 Fe1 N4 180.0 . 2_566 ?
N5 Fe1 N4 88.6(5) 2_566 . ?
N5 Fe1 N4 91.4(5) . . ?
N5 Fe1 N4 88.6(5) . 2_566 ?
N5 Fe1 N4 91.4(5) 2_566 2_566 ?
N5 Fe1 N5 180.0 2_566 . ?
N6 Fe1 N4 91.4(5) 1_455 2_566 ?
N6 Fe1 N4 88.6(5) 2_666 2_566 ?
N6 Fe1 N4 88.6(5) 1_455 . ?
N6 Fe1 N4 91.4(5) 2_666 . ?
N6 Fe1 N5 90.3(5) 2_666 2_566 ?
N6 Fe1 N5 90.3(5) 1_455 . ?
N6 Fe1 N5 89.7(5) 2_666 . ?
N6 Fe1 N5 89.7(5) 1_455 2_566 ?
N6 Fe1 N6 180.0 2_666 1_455 ?
N7 Fe2 N7 180.0 2_676 1_455 ?
N7 Fe2 N12 89.5(5) 2_676 . ?
N7 Fe2 N12 90.5(5) 1_455 . ?
N7 Fe2 N12 90.5(5) 2_676 2_576 ?
N7 Fe2 N12 89.5(5) 1_455 2_576 ?
N8 Fe2 N7 92.0(5) . 2_676 ?
N8 Fe2 N7 88.0(5) 2_576 2_676 ?
N8 Fe2 N7 88.0(5) . 1_455 ?
N8 Fe2 N7 92.0(5) 2_576 1_455 ?
N8 Fe2 N8 180.0(6) 2_576 . ?
N8 Fe2 N12 88.9(5) 2_576 . ?
N8 Fe2 N12 91.1(5) . . ?
N8 Fe2 N12 91.1(5) 2_576 2_576 ?
N8 Fe2 N12 88.8(5) . 2_576 ?
N12 Fe2 N12 180.0 2_576 . ?
C9 N1 N2 116.3(13) . . ?
C10 N2 C11 103.6(13) . . ?
C10 N2 N1 134.5(13) . . ?
C11 N2 N1 121.8(12) . . ?
C10 N3 N4 107.0(12) . . ?
C11 N4 Fe1 130.4(11) . . ?
C11 N4 N3 107.4(13) . . ?
N3 N4 Fe1 122.2(9) . . ?
C12 N5 Fe1 178.8(15) . . ?
C13 N6 Fe1 178.8(14) . 1_655 ?
C14 N7 Fe2 162.7(13) . 1_655 ?
C15 N8 Fe2 170.8(12) . . ?
C24 N9 N10 116.7(13) . . ?
C25 N10 N9 122.1(12) . . ?
C26 N10 C25 101.3(14) . . ?
C26 N10 N9 136.6(12) . . ?
C25 N11 N12 103.9(12) . . ?
C26 N12 Fe2 125.7(10) . . ?
C26 N12 N11 110.6(12) . . ?
N11 N12 Fe2 123.5(9) . . ?
H1A O1 H1B 139.9 . . ?
C27 O4 H4A 120.4 . . ?
C12 Pd1 C13 91.4(6) . . ?
C12 Pd1 C15 90.4(6) . . ?
C14 Pd1 C12 176.7(6) . . ?
C14 Pd1 C13 90.3(6) . . ?
C14 Pd1 C15 87.8(6) . . ?
C15 Pd1 C13 176.3(6) . . ?
C27 C28 H27A 16.7(5) 2_565 2_565 ?
C27 C28 H27A 163.3 2_565 . ?
H27A C28 H27A 180.0 . 2_565 ?
C28 C28 C27 0(10) 2_565 2_565 ?
C28 C28 H27A 0(10) 2_565 2_565 ?
C28 C28 H27A 0.0 2_565 . ?
C28 C28 O5 0(10) 2_565 2_565 ?
C28 C28 O5 0(10) 2_565 . ?
O5 C28 C27 97.2(18) . 2_565 ?
O5 C28 C27 82.8(18) 2_565 2_565 ?
O5 C28 H27A 84(2) 2_565 2_565 ?
O5 C28 H27A 95.6 2_565 . ?
O5 C28 H27A 96(2) . 2_565 ?
O5 C28 H27A 84.4 . . ?
O5 C28 O5 180.0 2_565 . ?
C28 O5 C28 0.0 2_565 . ?
C28 O5 H5A 111.7 . . ?
C28 O5 H5A 111.7 2_565 . ?
H2A O2 H2B 132.4 . . ?
H3A O3 H3B 126.0 . . ?

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
C4 C5 C6 C3 0.0 . . . . ?
C4 C5 C6 C7 -179.2(12) . . . . ?
C5 C4 C1 C2 0.0 . . . . ?
C5 C6 C3 C2 0.0 . . . . ?
C5 C6 C7 C8 -168.9(16) . . . . ?
C6 C3 C2 C1 0.0 . . . . ?
C6 C7 C8 C9 -176.8(14) . . . . ?
C3 C6 C7 C8 12(2) . . . . ?
C3 C2 C1 C4 0.0 . . . . ?
C1 C4 C5 C6 0.0 . . . . ?
C7 C6 C3 C2 179.2(12) . . . . ?
C7 C8 C9 N1 179.2(17) . . . . ?
C8 C9 N1 N2 -177.4(14) . . . . ?
C9 N1 N2 C10 -5(3) . . . . ?
C9 N1 N2 C11 178.8(16) . . . . ?
C10 N3 N4 C11 1.3(19) . . . . ?
C10 N3 N4 Fe1 -179.6(12) . . . . ?
C16 C19 C20 C21 0.0 . . . . ?
C19 C16 C17 C18 0.0 . . . . ?
C19 C20 C21 C18 0.0 . . . . ?
C19 C20 C21 C22 -179.6(13) . . . . ?
C20 C21 C18 C17 0.0 . . . . ?
C20 C21 C22 C23 4(2) . . . . ?
C21 C18 C17 C16 0.0 . . . . ?
C21 C22 C23 C24 176.6(17) . . . . ?
C18 C21 C22 C23 -175.1(16) . . . . ?
C17 C16 C19 C20 0.0 . . . . ?
C22 C21 C18 C17 179.6(13) . . . . ?
C22 C23 C24 N9 180.0(17) . . . . ?
C23 C24 N9 N10 -179.0(16) . . . . ?
C24 N9 N10 C25 -169.5(16) . . . . ?
C24 N9 N10 C26 13(3) . . . . ?
C25 N11 N12 C26 1.4(19) . . . . ?
C25 N11 N12 Fe2 176.6(12) . . . . ?
C27 C28 O5 C28 0(100) 2_565 . . 2_565 ?
N2 C10 N3 N4 1(2) . . . . ?
N2 C11 N4 Fe1 178.3(11) . . . . ?
N2 C11 N4 N3 -2.7(19) . . . . ?
N3 C10 N2 C11 -2(2) . . . . ?
N3 C10 N2 N1 -178.6(17) . . . . ?
N4 C11 N2 C10 3.0(19) . . . . ?
N4 C11 N2 N1 -180.0(13) . . . . ?
N10 C25 N11 N12 -0.9(19) . . . . ?
N10 C26 N12 Fe2 -176.5(10) . . . . ?
N10 C26 N12 N11 -1(2) . . . . ?
N11 C25 N10 C26 0(2) . . . . ?
N11 C25 N10 N9 -178.0(15) . . . . ?
N12 C26 N10 C25 1(2) . . . . ?
N12 C26 N10 N9 178.5(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_PLAT029_85k                 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.661 Why?  
RESPONSE: The dataset was collected on the beamline equipped with 1-axis. 
goniometer, which allows phi-scans. The orientation of the small-molecule 
crystal did  not allowed to collect 100 % of reflections in this regime, 
especially the low symmetry of crystal.
;
# end Validation Reply Form
####################################################################### 
# 
# 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. 
# 
#######################################################################

data_120k
_database_code_depnum_ccdc_archive 'CCDC 2357603'
loop_
_audit_author_name
_audit_author_address
'J. P. Xue'
;Ningbo University
China
;
_audit_update_record             
;
2024-05-23 deposited with the CCDC.	2025-07-21 downloaded from the CCDC.
;
_audit_creation_date             2024-05-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C26 H20 Fe N12 Pd, C H4 O, 0.5(C H O), 3(H2 O)'
_chemical_formula_sum            'C27.50 H30.50 Fe N12 O4.50 Pd'
_chemical_formula_weight         763.39
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2780(15)
_cell_length_b                   14.500(3)
_cell_length_c                   15.347(3)
_cell_angle_alpha                104.59(3)
_cell_angle_beta                 99.88(3)
_cell_angle_gamma                90.32(3)
_cell_volume                     1542.0(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10602
_cell_measurement_temperature    120
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      3.14
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             775
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_Laue_measured_fraction_full 0.899
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9169
_diffrn_reflns_point_group_measured_fraction_full 0.899
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.453
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.899
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4308
_reflns_number_total             4910
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.202
_refine_diff_density_min         -1.984
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         4910
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0761
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1616P)²+2.5668P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2091
_refine_ls_wR_factor_ref         0.2183
_refine_special_details          ?
_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, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O4-C27
 1.3 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C27) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4. Others
 Fixed Sof: O5(0.5) H5A(0.5)
5.a Riding coordinates:
 C27(H27A,H27B,H27C), O4(H4A), O5(H5A), O1(H1A,H1B), O2(H2A,H2B), O3(H3A,H3B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10),
 C11(H11), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
C1 C -0.5013(11) -0.0753(5) -0.2957(5) 0.0539(18) Uani 1 1 d . . . . .
H1 H -0.547107 -0.129145 -0.344799 0.065 Uiso 1 1 calc R U . . .
C2 C -0.5029(11) -0.0774(5) -0.2061(5) 0.0520(18) Uani 1 1 d . . . . .
H2 H -0.550967 -0.132706 -0.193461 0.062 Uiso 1 1 calc R U . . .
C3 C -0.4343(10) 0.0014(5) -0.1348(5) 0.0500(17) Uani 1 1 d . . . . .
H3 H -0.432638 -0.001529 -0.073477 0.060 Uiso 1 1 calc R U . . .
C4 C -0.4319(11) 0.0067(6) -0.3130(5) 0.0535(18) Uani 1 1 d . . . . .
H4 H -0.427974 0.008044 -0.374281 0.064 Uiso 1 1 calc R U . . .
C5 C -0.3686(11) 0.0861(5) -0.2426(5) 0.0491(17) Uani 1 1 d . . . . .
H5 H -0.325249 0.142066 -0.255875 0.059 Uiso 1 1 calc R U . . .
C6 C -0.3679(10) 0.0848(5) -0.1512(5) 0.0479(17) Uani 1 1 d . . . . .
C7 C -0.3013(10) 0.1687(5) -0.0760(5) 0.0485(17) Uani 1 1 d . . . . .
H7 H -0.281365 0.226244 -0.092649 0.058 Uiso 1 1 calc R U . . .
C8 C -0.2659(10) 0.1734(5) 0.0122(5) 0.0465(16) Uani 1 1 d . . . . .
H8 H -0.280015 0.116615 0.031119 0.056 Uiso 1 1 calc R U . . .
C9 C -0.2068(10) 0.2608(5) 0.0813(5) 0.0494(17) Uani 1 1 d . . . . .
H9 H -0.187957 0.318390 0.064515 0.059 Uiso 1 1 calc R U . . .
C10 C -0.0910(11) 0.4363(5) 0.2226(5) 0.0483(17) Uani 1 1 d . . . . .
H10 H -0.096585 0.453254 0.166338 0.058 Uiso 1 1 calc R U . . .
C11 C -0.0991(9) 0.3538(5) 0.3217(5) 0.0420(15) Uani 1 1 d . . . . .
H11 H -0.112467 0.302396 0.348544 0.050 Uiso 1 1 calc R U . . .
C12 C 0.3005(10) 0.6396(5) 0.4763(5) 0.0407(15) Uani 1 1 d . . . . .
C13 C 0.6889(10) 0.6403(5) 0.4722(5) 0.0393(14) Uani 1 1 d . . . . .
C14 C 0.6760(10) 0.8312(5) 0.4564(5) 0.0399(15) Uani 1 1 d . . . . .
C15 C 0.3007(10) 0.8309(5) 0.4628(5) 0.0403(15) Uani 1 1 d . . . . .
C16 C -0.4271(11) 0.5842(5) -0.3265(5) 0.0516(18) Uani 1 1 d . . . . .
H16 H -0.459223 0.551884 -0.389501 0.062 Uiso 1 1 calc R U . . .
C17 C -0.4664(11) 0.5410(5) -0.2602(5) 0.0529(18) Uani 1 1 d . . . . .
H17 H -0.525873 0.479010 -0.277498 0.063 Uiso 1 1 calc R U . . .
C18 C -0.4182(12) 0.5890(6) -0.1690(6) 0.0563(19) Uani 1 1 d . . . . .
H18 H -0.446858 0.559018 -0.124292 0.068 Uiso 1 1 calc R U . . .
C19 C -0.3417(11) 0.6740(5) -0.3004(5) 0.0506(17) Uani 1 1 d . . . . .
H19 H -0.314838 0.703568 -0.345692 0.061 Uiso 1 1 calc R U . . .
C20 C -0.2946(10) 0.7214(5) -0.2097(5) 0.0493(17) Uani 1 1 d . . . . .
H20 H -0.237127 0.783834 -0.193268 0.059 Uiso 1 1 calc R U . . .
C21 C -0.3297(10) 0.6793(5) -0.1399(5) 0.0445(15) Uani 1 1 d . . . . .
C22 C -0.2897(11) 0.7284(5) -0.0445(5) 0.0517(18) Uani 1 1 d . . . . .
H22 H -0.318360 0.694057 -0.002972 0.062 Uiso 1 1 calc R U . . .
C23 C -0.2155(10) 0.8182(5) -0.0075(5) 0.0481(17) Uani 1 1 d . . . . .
H23 H -0.184600 0.854277 -0.047221 0.058 Uiso 1 1 calc R U . . .
C24 C -0.1812(10) 0.8619(5) 0.0894(5) 0.0501(17) Uani 1 1 d . . . . .
H24 H -0.210184 0.827606 0.130975 0.060 Uiso 1 1 calc R U . . .
C25 C -0.0317(11) 1.0817(5) 0.2505(5) 0.0494(17) Uani 1 1 d . . . . .
H25 H -0.018481 1.126354 0.215744 0.059 Uiso 1 1 calc R U . . .
C26 C -0.0840(10) 0.9505(5) 0.2860(5) 0.0453(16) Uani 1 1 d . . . . .
H26 H -0.115013 0.885824 0.282629 0.054 Uiso 1 1 calc R U . . .
Fe1 Fe 0.000000 0.500000 0.500000 0.0369(4) Uani 1 2 d S . P . .
Fe2 Fe 0.000000 1.000000 0.500000 0.0378(4) Uani 1 2 d S . P . .
N1 N -0.1800(9) 0.2595(4) 0.1656(4) 0.0483(14) Uani 1 1 d . . . . .
N2 N -0.1268(8) 0.3470(4) 0.2301(4) 0.0454(13) Uani 1 1 d . . . . .
N3 N -0.0480(9) 0.4954(4) 0.3029(4) 0.0462(14) Uani 1 1 d . . . . .
N4 N -0.0512(8) 0.4423(4) 0.3669(4) 0.0404(12) Uani 1 1 d . . . . .
N5 N 0.1862(9) 0.5885(4) 0.4845(4) 0.0405(12) Uani 1 1 d . . . . .
N6 N 0.8072(8) 0.5897(4) 0.4828(4) 0.0380(12) Uani 1 1 d . . . . .
N7 N 0.7820(8) 0.8888(4) 0.4573(4) 0.0415(13) Uani 1 1 d . . . . .
N8 N 0.1947(8) 0.8897(4) 0.4659(4) 0.0429(13) Uani 1 1 d . . . . .
N9 N -0.1107(9) 0.9480(4) 0.1191(4) 0.0482(14) Uani 1 1 d . . . . .
N10 N -0.0796(8) 0.9867(4) 0.2134(4) 0.0442(13) Uani 1 1 d . . . . .
N11 N -0.0067(8) 1.1030(4) 0.3392(4) 0.0462(13) Uani 1 1 d . . . . .
N12 N -0.0392(8) 1.0182(4) 0.3615(4) 0.0408(12) Uani 1 1 d . . . . .
Pd1 Pd 0.49025(6) 0.73324(3) 0.46391(3) 0.0365(2) Uani 1 1 d . . . . .
C27 C -0.860(2) 0.4382(11) -0.0718(13) 0.135(6) Uani 1 1 d D U . . .
H27A H -0.902946 0.409543 -0.130774 0.202 Uiso 1 1 d R U . . .
H27B H -0.955046 0.481383 -0.066814 0.202 Uiso 1 1 d R U . . .
H27C H -0.846266 0.404603 -0.036154 0.202 Uiso 1 1 d R U . . .
O4 O -0.6668(16) 0.4686(8) -0.0542(9) 0.145(4) Uani 1 1 d D U . . .
H4A H -0.594114 0.441615 -0.048526 0.218 Uiso 1 1 d R U . . .
C28 C -1.000000 0.500000 0.000000 0.191(12) Uani 1 2 d S U P . .
O5 O -1.129(3) 0.4327(11) -0.0208(13) 0.114(6) Uani 0.5 1 d . U P A -1
H5A H -1.210276 0.447622 0.012304 0.172 Uiso 0.5 1 d R U P A -1
O1 O -0.0382(7) 0.6948(3) 0.3264(5) 0.0619(16) Uani 1 1 d . . . . .
H1A H -0.040871 0.644452 0.325470 0.093 Uiso 1 1 d R U . . .
H1B H -0.098241 0.729311 0.332300 0.093 Uiso 1 1 d R U . . .
O2 O -0.3609(10) 0.6954(5) 0.1981(5) 0.0838(19) Uani 1 1 d . . . . .
H2A H -0.310698 0.683405 0.162290 0.126 Uiso 1 1 d R U . . .
H2B H -0.469088 0.690095 0.213650 0.126 Uiso 1 1 d R U . . .
O3 O -0.2497(11) 0.3454(6) -0.2148(6) 0.099(2) Uani 1 1 d . . . . .
H3A H -0.221701 0.389718 -0.175104 0.149 Uiso 1 1 d R U . . .
H3B H -0.187541 0.304238 -0.231774 0.149 Uiso 1 1 d 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
C1 H1 0.9500 . ?
C1 C2 1.386(11) . ?
C1 C4 1.393(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(10) . ?
C3 H3 0.9500 . ?
C3 C6 1.395(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.407(10) . ?
C6 C7 1.463(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.318(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.440(10) . ?
C9 H9 0.9500 . ?
C9 N1 1.280(10) . ?
C10 H10 0.9500 . ?
C10 N2 1.356(9) . ?
C10 N3 1.298(10) . ?
C11 H11 0.9500 . ?
C11 N2 1.364(9) . ?
C11 N4 1.308(8) . ?
C12 N5 1.153(10) . ?
C12 Pd1 1.997(7) . ?
C13 N6 1.150(10) . ?
C13 Pd1 1.992(7) . ?
C14 N7 1.130(9) . ?
C14 Pd1 1.993(7) . ?
C15 N8 1.151(9) . ?
C15 Pd1 1.983(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(11) . ?
C16 C19 1.372(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(12) . ?
C18 H18 0.9500 . ?
C18 C21 1.388(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.371(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.417(10) . ?
C21 C22 1.435(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.351(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.439(11) . ?
C24 H24 0.9500 . ?
C24 N9 1.287(9) . ?
C25 H25 0.9500 . ?
C25 N10 1.369(9) . ?
C25 N11 1.298(10) . ?
C26 H26 0.9500 . ?
C26 N10 1.351(9) . ?
C26 N12 1.306(9) . ?
Fe1 N4 1.972(6) 2_566 ?
Fe1 N4 1.972(6) . ?
Fe1 N5 1.946(6) 2_566 ?
Fe1 N5 1.946(6) . ?
Fe1 N6 1.949(6) 2_666 ?
Fe1 N6 1.949(6) 1_455 ?
Fe2 N7 2.152(6) 2_676 ?
Fe2 N7 2.152(6) 1_455 ?
Fe2 N8 2.168(6) 2_576 ?
Fe2 N8 2.168(6) . ?
Fe2 N12 2.178(6) . ?
Fe2 N12 2.178(6) 2_576 ?
N1 N2 1.403(8) . ?
N3 N4 1.395(8) . ?
N9 N10 1.392(8) . ?
N11 N12 1.387(8) . ?
C27 H27A 0.8959 . ?
C27 H27B 0.9364 . ?
C27 H27C 0.8136 . ?
C27 O4 1.429(13) . ?
O4 H4A 0.6662 . ?
C28 H27B 1.0991 . ?
C28 O5 1.290(15) . ?
O5 H5A 0.8402 . ?
O1 H1A 0.7271 . ?
O1 H1B 0.6651 . ?
O2 H2A 0.6983 . ?
O2 H2B 0.8693 . ?
O3 H3A 0.7641 . ?
O3 H3B 0.7709 . ?

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
C2 C1 H1 120.4 . . ?
C2 C1 C4 119.2(7) . . ?
C4 C1 H1 120.4 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0(7) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C6 121.4(7) . . ?
C6 C3 H3 119.3 . . ?
C1 C4 H4 119.5 . . ?
C5 C4 C1 121.0(7) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.5(7) . . ?
C6 C5 H5 119.8 . . ?
C3 C6 C5 117.9(7) . . ?
C3 C6 C7 121.2(7) . . ?
C5 C6 C7 120.9(7) . . ?
C6 C7 H7 116.3 . . ?
C8 C7 C6 127.4(7) . . ?
C8 C7 H7 116.3 . . ?
C7 C8 H8 118.5 . . ?
C7 C8 C9 123.0(7) . . ?
C9 C8 H8 118.5 . . ?
C8 C9 H9 120.5 . . ?
N1 C9 C8 118.9(7) . . ?
N1 C9 H9 120.5 . . ?
N2 C10 H10 124.7 . . ?
N3 C10 H10 124.7 . . ?
N3 C10 N2 110.6(7) . . ?
N2 C11 H11 125.3 . . ?
N4 C11 H11 125.3 . . ?
N4 C11 N2 109.3(6) . . ?
N5 C12 Pd1 177.2(6) . . ?
N6 C13 Pd1 175.6(7) . . ?
N7 C14 Pd1 176.1(6) . . ?
N8 C15 Pd1 177.0(7) . . ?
C17 C16 H16 120.2 . . ?
C19 C16 H16 120.2 . . ?
C19 C16 C17 119.6(7) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.4(7) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 118.6 . . ?
C17 C18 C21 122.8(7) . . ?
C21 C18 H18 118.6 . . ?
C16 C19 H19 119.6 . . ?
C20 C19 C16 120.8(7) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121.4(7) . . ?
C21 C20 H20 119.3 . . ?
C18 C21 C20 116.1(7) . . ?
C18 C21 C22 120.9(7) . . ?
C20 C21 C22 122.9(7) . . ?
C21 C22 H22 116.5 . . ?
C23 C22 C21 127.0(7) . . ?
C23 C22 H22 116.5 . . ?
C22 C23 H23 118.5 . . ?
C22 C23 C24 123.0(7) . . ?
C24 C23 H23 118.5 . . ?
C23 C24 H24 120.5 . . ?
N9 C24 C23 119.1(7) . . ?
N9 C24 H24 120.5 . . ?
N10 C25 H25 124.3 . . ?
N11 C25 H25 124.3 . . ?
N11 C25 N10 111.3(6) . . ?
N10 C26 H26 125.3 . . ?
N12 C26 H26 125.3 . . ?
N12 C26 N10 109.5(6) . . ?
N4 Fe1 N4 180.0(3) . 2_566 ?
N5 Fe1 N4 89.8(2) . 2_566 ?
N5 Fe1 N4 89.8(2) 2_566 . ?
N5 Fe1 N4 90.2(2) 2_566 2_566 ?
N5 Fe1 N4 90.2(2) . . ?
N5 Fe1 N5 180.0 2_566 . ?
N5 Fe1 N6 90.0(2) 2_566 2_666 ?
N5 Fe1 N6 90.0(2) . 1_455 ?
N5 Fe1 N6 90.0(2) . 2_666 ?
N5 Fe1 N6 90.0(2) 2_566 1_455 ?
N6 Fe1 N4 91.1(2) 1_455 2_566 ?
N6 Fe1 N4 88.9(2) 2_666 2_566 ?
N6 Fe1 N4 91.1(2) 2_666 . ?
N6 Fe1 N4 88.9(2) 1_455 . ?
N6 Fe1 N6 180.0 2_666 1_455 ?
N7 Fe2 N7 180.0 2_676 1_455 ?
N7 Fe2 N8 92.6(2) 2_676 . ?
N7 Fe2 N8 87.4(2) 1_455 . ?
N7 Fe2 N8 92.6(2) 1_455 2_576 ?
N7 Fe2 N8 87.4(2) 2_676 2_576 ?
N7 Fe2 N12 89.9(2) 2_676 . ?
N7 Fe2 N12 90.1(2) 2_676 2_576 ?
N7 Fe2 N12 89.9(2) 1_455 2_576 ?
N7 Fe2 N12 90.1(2) 1_455 . ?
N8 Fe2 N8 180.0(2) 2_576 . ?
N8 Fe2 N12 89.4(2) 2_576 . ?
N8 Fe2 N12 89.4(2) . 2_576 ?
N8 Fe2 N12 90.6(2) . . ?
N8 Fe2 N12 90.6(2) 2_576 2_576 ?
N12 Fe2 N12 180.0(3) . 2_576 ?
C9 N1 N2 116.6(6) . . ?
C10 N2 C11 105.6(6) . . ?
C10 N2 N1 133.2(6) . . ?
C11 N2 N1 121.2(6) . . ?
C10 N3 N4 106.8(6) . . ?
C11 N4 Fe1 129.5(5) . . ?
C11 N4 N3 107.7(6) . . ?
N3 N4 Fe1 122.7(4) . . ?
C12 N5 Fe1 178.0(7) . . ?
C13 N6 Fe1 177.7(6) . 1_655 ?
C14 N7 Fe2 163.6(6) . 1_655 ?
C15 N8 Fe2 168.6(6) . . ?
C24 N9 N10 116.8(6) . . ?
C25 N10 N9 121.0(6) . . ?
C26 N10 C25 104.8(6) . . ?
C26 N10 N9 134.1(6) . . ?
C25 N11 N12 105.6(6) . . ?
C26 N12 Fe2 126.0(4) . . ?
C26 N12 N11 108.8(6) . . ?
N11 N12 Fe2 125.1(4) . . ?
C13 Pd1 C12 90.7(3) . . ?
C13 Pd1 C14 90.9(3) . . ?
C14 Pd1 C12 177.3(2) . . ?
C15 Pd1 C12 90.8(3) . . ?
C15 Pd1 C13 176.5(3) . . ?
C15 Pd1 C14 87.5(3) . . ?
H27A C27 H27B 94.4 . . ?
H27A C27 H27C 117.2 . . ?
H27B C27 H27C 117.1 . . ?
O4 C27 H27A 113.1 . . ?
O4 C27 H27B 122.4 . . ?
O4 C27 H27C 94.4 . . ?
C27 O4 H4A 126.6 . . ?
H27B C28 H27B 180.0 . 2_365 ?
O5 C28 H27B 95.5 . . ?
O5 C28 H27B 84.5(12) . 2_365 ?
C28 O5 H5A 110.1 . . ?
H1A O1 H1B 135.0 . . ?
H2A O2 H2B 144.7 . . ?
H3A O3 H3B 127.1 . . ?

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
C1 C2 C3 C6 1.9(11) . . . . ?
C1 C4 C5 C6 1.9(12) . . . . ?
C2 C1 C4 C5 -1.4(12) . . . . ?
C2 C3 C6 C5 -1.3(11) . . . . ?
C2 C3 C6 C7 178.0(7) . . . . ?
C3 C6 C7 C8 11.9(12) . . . . ?
C4 C1 C2 C3 -0.5(12) . . . . ?
C4 C5 C6 C3 -0.6(11) . . . . ?
C4 C5 C6 C7 -179.9(7) . . . . ?
C5 C6 C7 C8 -168.8(8) . . . . ?
C6 C7 C8 C9 -177.7(7) . . . . ?
C7 C8 C9 N1 178.2(7) . . . . ?
C8 C9 N1 N2 -178.5(6) . . . . ?
C9 N1 N2 C10 -2.2(11) . . . . ?
C9 N1 N2 C11 178.4(7) . . . . ?
C10 N3 N4 C11 -1.0(8) . . . . ?
C10 N3 N4 Fe1 -178.8(5) . . . . ?
C16 C17 C18 C21 -0.6(13) . . . . ?
C16 C19 C20 C21 0.9(11) . . . . ?
C17 C16 C19 C20 0.0(11) . . . . ?
C17 C18 C21 C20 1.4(12) . . . . ?
C17 C18 C21 C22 177.2(8) . . . . ?
C18 C21 C22 C23 -175.5(8) . . . . ?
C19 C16 C17 C18 -0.2(12) . . . . ?
C19 C20 C21 C18 -1.6(11) . . . . ?
C19 C20 C21 C22 -177.2(7) . . . . ?
C20 C21 C22 C23 0.0(13) . . . . ?
C21 C22 C23 C24 179.6(7) . . . . ?
C22 C23 C24 N9 -179.8(7) . . . . ?
C23 C24 N9 N10 -179.8(6) . . . . ?
C24 N9 N10 C25 -170.1(7) . . . . ?
C24 N9 N10 C26 10.4(12) . . . . ?
C25 N11 N12 C26 -0.8(8) . . . . ?
C25 N11 N12 Fe2 174.9(5) . . . . ?
N2 C10 N3 N4 1.4(8) . . . . ?
N2 C11 N4 Fe1 177.8(4) . . . . ?
N2 C11 N4 N3 0.2(7) . . . . ?
N3 C10 N2 C11 -1.3(8) . . . . ?
N3 C10 N2 N1 179.3(7) . . . . ?
N4 C11 N2 C10 0.6(8) . . . . ?
N4 C11 N2 N1 -179.8(6) . . . . ?
N10 C25 N11 N12 0.2(8) . . . . ?
N10 C26 N12 Fe2 -174.5(4) . . . . ?
N10 C26 N12 N11 1.1(8) . . . . ?
N11 C25 N10 C26 0.5(9) . . . . ?
N11 C25 N10 N9 -179.1(6) . . . . ?
N12 C26 N10 C25 -1.0(8) . . . . ?
N12 C26 N10 N9 178.6(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT029_120k                
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.899 Why?  
RESPONSE: The dataset was collected on the beamline equipped with 1-axis. 
goniometer, which allows phi-scans. The orientation of the small-molecule 
crystal did  not allowed to collect 100 % of reflections in this regime, 
especially the low symmetry of crystal.
;
# end Validation Reply Form
####################################################################### 
# 
# 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. 
# 
#######################################################################

data_150k
_database_code_depnum_ccdc_archive 'CCDC 2350745'
loop_
_audit_author_name
_audit_author_address
'J. P. Xue'
;Ningbo University
China
;
_audit_update_record             
;
2024-05-23 deposited with the CCDC.	2025-07-21 downloaded from the CCDC.
;
_audit_creation_date             2024-05-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C26 H20 Fe N12 Pd, C H4 O, 0.5(C H O), 3(H2 O)'
_chemical_formula_sum            'C27.50 H30.50 Fe N12 O4.50 Pd'
_chemical_formula_weight         763.39
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2770(15)
_cell_length_b                   14.509(3)
_cell_length_c                   15.381(3)
_cell_angle_alpha                104.67(3)
_cell_angle_beta                 99.99(3)
_cell_angle_gamma                90.32(3)
_cell_volume                     1545.1(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11173
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      3.14
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.109
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             775
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 0.912
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9540
_diffrn_reflns_point_group_measured_fraction_full 0.912
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        25.022
_diffrn_reflns_theta_max         25.022
_diffrn_reflns_theta_min         1.391
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4422
_reflns_number_total             4992
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.958
_refine_diff_density_min         -1.661
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         4992
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0699
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1445P)²+2.4883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1940
_refine_ls_wR_factor_ref         0.2012
_refine_special_details          ?
_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, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O4-C28
 1.3 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C28) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C27) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: O5(0.5) H5A(0.5)
5.a Riding coordinates:
 C28(H28A,H28B,H28C), O4(H4A), O5(H5A), O2(H2A,H2B), O1(H1A,H1B), O3(H3A,H3B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10),
 C11(H11), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
C1 C 0.4991(9) -0.0748(5) -0.2956(5) 0.0522(16) Uani 1 1 d . . . . .
H1 H 0.454273 -0.128775 -0.344691 0.063 Uiso 1 1 calc R U . . .
C2 C 0.4971(10) -0.0773(5) -0.2065(5) 0.0538(17) Uani 1 1 d . . . . .
H2 H 0.449170 -0.132807 -0.194311 0.065 Uiso 1 1 calc R U . . .
C3 C 0.5652(10) 0.0013(5) -0.1348(5) 0.0530(16) Uani 1 1 d . . . . .
H3 H 0.566137 -0.001804 -0.073806 0.064 Uiso 1 1 calc R U . . .
C4 C 0.5674(10) 0.0074(5) -0.3128(5) 0.0517(16) Uani 1 1 d . . . . .
H4 H 0.570331 0.009157 -0.373868 0.062 Uiso 1 1 calc R U . . .
C5 C 0.6311(10) 0.0869(5) -0.2414(5) 0.0511(16) Uani 1 1 d . . . . .
H5 H 0.674428 0.143256 -0.253870 0.061 Uiso 1 1 calc R U . . .
C6 C 0.6318(10) 0.0842(5) -0.1507(5) 0.0497(15) Uani 1 1 d . . . . .
C7 C 0.6979(10) 0.1687(5) -0.0753(5) 0.0494(15) Uani 1 1 d . . . . .
H7 H 0.718171 0.226260 -0.091714 0.059 Uiso 1 1 calc R U . . .
C8 C 0.7319(10) 0.1731(5) 0.0122(5) 0.0518(16) Uani 1 1 d . . . . .
H8 H 0.716721 0.116224 0.030601 0.062 Uiso 1 1 calc R U . . .
C9 C 0.7918(9) 0.2608(5) 0.0823(5) 0.0487(15) Uani 1 1 d . . . . .
H9 H 0.810698 0.318424 0.065675 0.058 Uiso 1 1 calc R U . . .
C10 C 0.9072(10) 0.4360(5) 0.2236(5) 0.0493(15) Uani 1 1 d . . . . .
H10 H 0.900241 0.453101 0.167488 0.059 Uiso 1 1 calc R U . . .
C11 C 0.9000(9) 0.3537(4) 0.3212(4) 0.0408(13) Uani 1 1 d . . . . .
H11 H 0.886564 0.302098 0.347650 0.049 Uiso 1 1 calc R U . . .
C12 C 1.2999(9) 0.6398(4) 0.4772(4) 0.0387(13) Uani 1 1 d . . . . .
C13 C 1.6889(9) 0.6399(4) 0.4722(4) 0.0388(13) Uani 1 1 d . . . . .
C14 C 1.6760(9) 0.8308(4) 0.4568(4) 0.0396(13) Uani 1 1 d . . . . .
C15 C 1.3013(9) 0.8310(4) 0.4630(4) 0.0389(13) Uani 1 1 d . . . . .
C16 C 0.5751(10) 0.5844(5) -0.3259(5) 0.0531(16) Uani 1 1 d . . . . .
H16 H 0.541900 0.552414 -0.388847 0.064 Uiso 1 1 calc R U . . .
C17 C 0.5377(11) 0.5401(5) -0.2591(5) 0.0566(17) Uani 1 1 d . . . . .
H17 H 0.481617 0.477352 -0.276201 0.068 Uiso 1 1 calc R U . . .
C18 C 0.5836(11) 0.5890(5) -0.1685(5) 0.0583(18) Uani 1 1 d . . . . .
H18 H 0.553307 0.559754 -0.123723 0.070 Uiso 1 1 calc R U . . .
C19 C 0.6596(10) 0.6739(5) -0.2996(5) 0.0559(17) Uani 1 1 d . . . . .
H19 H 0.687027 0.703393 -0.344702 0.067 Uiso 1 1 calc R U . . .
C20 C 0.7054(10) 0.7217(5) -0.2091(5) 0.0517(16) Uani 1 1 d . . . . .
H20 H 0.760510 0.784670 -0.192725 0.062 Uiso 1 1 calc R U . . .
C21 C 0.6725(9) 0.6794(5) -0.1396(5) 0.0473(15) Uani 1 1 d . . . . .
C22 C 0.7127(10) 0.7279(5) -0.0443(5) 0.0530(16) Uani 1 1 d . . . . .
H22 H 0.684697 0.693295 -0.002934 0.064 Uiso 1 1 calc R U . . .
C23 C 0.7866(10) 0.8180(5) -0.0074(5) 0.0532(16) Uani 1 1 d . . . . .
H23 H 0.817537 0.853958 -0.047011 0.064 Uiso 1 1 calc R U . . .
C24 C 0.8202(10) 0.8617(5) 0.0895(5) 0.0516(16) Uani 1 1 d . . . . .
H24 H 0.791942 0.827115 0.130824 0.062 Uiso 1 1 calc R U . . .
C25 C 0.9691(10) 1.0807(5) 0.2503(5) 0.0471(15) Uani 1 1 d . . . . .
H25 H 0.983634 1.125047 0.215561 0.057 Uiso 1 1 calc R U . . .
C26 C 0.9176(10) 0.9502(5) 0.2870(4) 0.0462(15) Uani 1 1 d . . . . .
H26 H 0.887123 0.885517 0.283863 0.055 Uiso 1 1 calc R U . . .
Fe1 Fe 1.000000 0.500000 0.500000 0.0360(3) Uani 1 2 d S . P . .
Fe2 Fe 1.000000 1.000000 0.500000 0.0371(3) Uani 1 2 d S . P . .
N1 N 0.8189(9) 0.2601(4) 0.1662(4) 0.0509(13) Uani 1 1 d . . . . .
N2 N 0.8723(8) 0.3474(4) 0.2306(4) 0.0439(12) Uani 1 1 d . . . . .
N3 N 0.9518(8) 0.4951(4) 0.3038(4) 0.0446(12) Uani 1 1 d . . . . .
N4 N 0.9486(7) 0.4429(3) 0.3673(4) 0.0410(11) Uani 1 1 d . . . . .
N5 N 1.1870(8) 0.5886(4) 0.4844(3) 0.0390(11) Uani 1 1 d . . . . .
N6 N 1.8077(7) 0.5901(4) 0.4831(4) 0.0380(11) Uani 1 1 d . . . . .
N7 N 1.7812(8) 0.8894(4) 0.4573(4) 0.0433(12) Uani 1 1 d . . . . .
N8 N 1.1944(8) 0.8903(4) 0.4669(4) 0.0446(12) Uani 1 1 d . . . . .
N9 N 0.8888(8) 0.9478(4) 0.1193(4) 0.0504(13) Uani 1 1 d . . . . .
N10 N 0.9205(8) 0.9865(4) 0.2135(4) 0.0460(12) Uani 1 1 d . . . . .
N11 N 0.9934(8) 1.1025(4) 0.3395(4) 0.0480(13) Uani 1 1 d . . . . .
N12 N 0.9628(7) 1.0176(3) 0.3618(3) 0.0413(11) Uani 1 1 d . . . . .
Pd1 Pd 1.49027(6) 0.73342(3) 0.46449(3) 0.0358(2) Uani 1 1 d . . . . .
C28 C 0.8537(19) 0.5619(11) 0.0716(12) 0.144(6) Uani 1 1 d D U . . .
H28A H 0.864199 0.593947 0.032998 0.216 Uiso 1 1 d R U . . .
H28B H 0.910199 0.584997 0.128888 0.216 Uiso 1 1 d R U . . .
H28C H 0.949249 0.509447 0.065538 0.216 Uiso 1 1 d R U . . .
O4 O 0.6646(15) 0.5305(7) 0.0535(8) 0.148(4) Uani 1 1 d D U . . .
H4A H 0.584495 0.559419 0.049110 0.222 Uiso 1 1 d R U . . .
C27 C 1.000000 0.500000 0.000000 0.178(10) Uani 1 2 d S U P . .
O5 O 1.134(3) 0.5677(12) 0.0235(14) 0.124(6) Uani 0.5 1 d . U P . .
H5A H 1.221243 0.548737 -0.004478 0.185 Uiso 0.5 1 d R U P . .
O2 O 0.6366(10) 0.6944(5) 0.1974(5) 0.093(2) Uani 1 1 d . . . . .
H2A H 0.696573 0.665882 0.172341 0.139 Uiso 1 1 d R U . . .
H2B H 0.554673 0.705622 0.230001 0.139 Uiso 1 1 d R U . . .
O1 O 0.9616(6) 0.6946(3) 0.3280(4) 0.0627(15) Uani 1 1 d . . . . .
H1A H 0.916793 0.739857 0.324158 0.094 Uiso 1 1 d R U . . .
H1B H 0.946143 0.638797 0.316878 0.094 Uiso 1 1 d R U . . .
O3 O 0.7524(11) 0.3441(6) -0.2144(6) 0.111(3) Uani 1 1 d . . . . .
H3A H 0.820317 0.301975 -0.236465 0.167 Uiso 1 1 d R U . . .
H3B H 0.784287 0.388465 -0.185595 0.167 Uiso 1 1 d 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
C1 H1 0.9500 . ?
C1 C2 1.382(10) . ?
C1 C4 1.392(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(10) . ?
C3 H3 0.9500 . ?
C3 C6 1.388(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.404(10) . ?
C6 C7 1.469(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.309(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.452(9) . ?
C9 H9 0.9500 . ?
C9 N1 1.274(9) . ?
C10 H10 0.9500 . ?
C10 N2 1.343(8) . ?
C10 N3 1.297(9) . ?
C11 H11 0.9500 . ?
C11 N2 1.352(8) . ?
C11 N4 1.320(8) . ?
C12 N5 1.143(9) . ?
C12 Pd1 2.002(6) . ?
C13 N6 1.147(9) . ?
C13 Pd1 1.997(6) . ?
C14 N7 1.137(8) . ?
C14 Pd1 1.989(6) . ?
C15 N8 1.160(9) . ?
C15 Pd1 1.980(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.404(10) . ?
C16 C19 1.366(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.376(11) . ?
C18 H18 0.9500 . ?
C18 C21 1.389(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.370(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.414(10) . ?
C21 C22 1.434(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.353(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.441(10) . ?
C24 H24 0.9500 . ?
C24 N9 1.282(9) . ?
C25 H25 0.9500 . ?
C25 N10 1.359(8) . ?
C25 N11 1.308(9) . ?
C26 H26 0.9500 . ?
C26 N10 1.367(8) . ?
C26 N12 1.297(8) . ?
Fe1 N4 1.967(5) 2_766 ?
Fe1 N4 1.967(5) . ?
Fe1 N5 1.952(6) . ?
Fe1 N5 1.952(6) 2_766 ?
Fe1 N6 1.950(5) 1_455 ?
Fe1 N6 1.950(5) 2_866 ?
Fe2 N7 2.149(6) 1_455 ?
Fe2 N7 2.149(6) 2_876 ?
Fe2 N8 2.159(5) 2_776 ?
Fe2 N8 2.159(5) . ?
Fe2 N12 2.175(5) . ?
Fe2 N12 2.175(5) 2_776 ?
N1 N2 1.401(7) . ?
N3 N4 1.383(7) . ?
N9 N10 1.391(8) . ?
N11 N12 1.387(7) . ?
C28 H28A 0.8536 . ?
C28 H28B 0.8839 . ?
C28 H28C 1.0321 . ?
C28 O4 1.405(13) . ?
O4 H4A 0.7241 . ?
C27 H28C 1.1095 . ?
C27 C27 0.0000 2_765 ?
C27 O5 1.315(16) 2_765 ?
C27 O5 1.315(17) . ?
O5 H5A 0.8401 . ?
O2 H2A 0.6998 . ?
O2 H2B 0.8345 . ?
O1 H1A 0.7452 . ?
O1 H1B 0.7877 . ?
O3 H3A 0.8296 . ?
O3 H3B 0.6954 . ?

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
C2 C1 H1 120.3 . . ?
C2 C1 C4 119.5(6) . . ?
C4 C1 H1 120.3 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.1(7) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.4 . . ?
C6 C3 C2 121.2(6) . . ?
C6 C3 H3 119.4 . . ?
C1 C4 H4 119.8 . . ?
C5 C4 C1 120.5(6) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(7) . . ?
C6 C5 H5 119.9 . . ?
C3 C6 C5 118.5(6) . . ?
C3 C6 C7 121.4(6) . . ?
C5 C6 C7 120.1(6) . . ?
C6 C7 H7 116.5 . . ?
C8 C7 C6 127.0(7) . . ?
C8 C7 H7 116.5 . . ?
C7 C8 H8 118.4 . . ?
C7 C8 C9 123.2(7) . . ?
C9 C8 H8 118.4 . . ?
C8 C9 H9 120.1 . . ?
N1 C9 C8 119.7(6) . . ?
N1 C9 H9 120.1 . . ?
N2 C10 H10 124.6 . . ?
N3 C10 H10 124.6 . . ?
N3 C10 N2 110.9(6) . . ?
N2 C11 H11 125.3 . . ?
N4 C11 H11 125.3 . . ?
N4 C11 N2 109.3(5) . . ?
N5 C12 Pd1 177.8(6) . . ?
N6 C13 Pd1 174.9(6) . . ?
N7 C14 Pd1 176.1(5) . . ?
N8 C15 Pd1 176.4(6) . . ?
C17 C16 H16 120.2 . . ?
C19 C16 H16 120.2 . . ?
C19 C16 C17 119.5(7) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 119.0(7) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 118.6 . . ?
C17 C18 C21 122.8(7) . . ?
C21 C18 H18 118.6 . . ?
C16 C19 H19 119.5 . . ?
C16 C19 C20 121.0(7) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121.4(7) . . ?
C21 C20 H20 119.3 . . ?
C18 C21 C20 116.2(7) . . ?
C18 C21 C22 120.3(6) . . ?
C20 C21 C22 123.2(7) . . ?
C21 C22 H22 116.8 . . ?
C23 C22 C21 126.5(7) . . ?
C23 C22 H22 116.8 . . ?
C22 C23 H23 118.6 . . ?
C22 C23 C24 122.8(7) . . ?
C24 C23 H23 118.6 . . ?
C23 C24 H24 120.4 . . ?
N9 C24 C23 119.2(7) . . ?
N9 C24 H24 120.4 . . ?
N10 C25 H25 124.3 . . ?
N11 C25 H25 124.3 . . ?
N11 C25 N10 111.4(6) . . ?
N10 C26 H26 125.2 . . ?
N12 C26 H26 125.2 . . ?
N12 C26 N10 109.5(6) . . ?
N4 Fe1 N4 180.0 2_766 . ?
N5 Fe1 N4 90.1(2) 2_766 . ?
N5 Fe1 N4 89.9(2) . . ?
N5 Fe1 N4 90.1(2) . 2_766 ?
N5 Fe1 N4 89.9(2) 2_766 2_766 ?
N5 Fe1 N5 180.0 . 2_766 ?
N6 Fe1 N4 91.1(2) 2_866 . ?
N6 Fe1 N4 88.9(2) 1_455 . ?
N6 Fe1 N4 91.1(2) 1_455 2_766 ?
N6 Fe1 N4 88.9(2) 2_866 2_766 ?
N6 Fe1 N5 90.1(2) 1_455 2_766 ?
N6 Fe1 N5 89.9(2) 1_455 . ?
N6 Fe1 N5 89.9(2) 2_866 2_766 ?
N6 Fe1 N5 90.1(2) 2_866 . ?
N6 Fe1 N6 180.0 2_866 1_455 ?
N7 Fe2 N7 180.0 2_876 1_455 ?
N7 Fe2 N8 92.3(2) 1_455 2_776 ?
N7 Fe2 N8 87.7(2) 2_876 2_776 ?
N7 Fe2 N8 92.3(2) 2_876 . ?
N7 Fe2 N8 87.7(2) 1_455 . ?
N7 Fe2 N12 89.7(2) 2_876 . ?
N7 Fe2 N12 90.3(2) 2_876 2_776 ?
N7 Fe2 N12 89.7(2) 1_455 2_776 ?
N7 Fe2 N12 90.3(2) 1_455 . ?
N8 Fe2 N8 180.0(2) 2_776 . ?
N8 Fe2 N12 90.4(2) 2_776 2_776 ?
N8 Fe2 N12 89.5(2) 2_776 . ?
N8 Fe2 N12 90.4(2) . . ?
N8 Fe2 N12 89.6(2) . 2_776 ?
N12 Fe2 N12 180.00(5) . 2_776 ?
C9 N1 N2 117.0(6) . . ?
C10 N2 C11 105.7(5) . . ?
C10 N2 N1 133.3(6) . . ?
C11 N2 N1 121.0(5) . . ?
C10 N3 N4 107.0(5) . . ?
C11 N4 Fe1 129.6(4) . . ?
C11 N4 N3 107.1(5) . . ?
N3 N4 Fe1 123.2(4) . . ?
C12 N5 Fe1 178.1(6) . . ?
C13 N6 Fe1 177.0(5) . 1_655 ?
C14 N7 Fe2 163.1(5) . 1_655 ?
C15 N8 Fe2 169.5(5) . . ?
C24 N9 N10 117.0(6) . . ?
C25 N10 C26 104.7(6) . . ?
C25 N10 N9 120.9(5) . . ?
C26 N10 N9 134.4(6) . . ?
C25 N11 N12 105.6(5) . . ?
C26 N12 Fe2 125.9(4) . . ?
C26 N12 N11 108.8(5) . . ?
N11 N12 Fe2 125.2(4) . . ?
C13 Pd1 C12 90.7(2) . . ?
C14 Pd1 C12 177.3(2) . . ?
C14 Pd1 C13 90.9(2) . . ?
C15 Pd1 C12 90.9(2) . . ?
C15 Pd1 C13 176.9(2) . . ?
C15 Pd1 C14 87.5(2) . . ?
H28A C28 H28B 118.5 . . ?
H28A C28 H28C 108.3 . . ?
H28B C28 H28C 88.2 . . ?
O4 C28 H28A 105.6 . . ?
O4 C28 H28B 119.2 . . ?
O4 C28 H28C 116.2 . . ?
C28 O4 H4A 126.7 . . ?
C28 C27 H28C 33.7(5) 2_765 2_765 ?
C28 C27 H28C 146.3 2_765 . ?
H28C C27 H28C 180.0 . 2_765 ?
C27 C27 C28 0(10) 2_765 2_765 ?
C27 C27 H28C 0(10) 2_765 2_765 ?
C27 C27 H28C 0.0 2_765 . ?
C27 C27 O5 0(10) 2_765 . ?
C27 C27 O5 0(10) 2_765 2_765 ?
O5 C27 C28 95.7(10) 2_765 2_765 ?
O5 C27 C28 84.3(10) . 2_765 ?
O5 C27 H28C 100.6(12) 2_765 2_765 ?
O5 C27 H28C 79.4 2_765 . ?
O5 C27 H28C 100.6 . . ?
O5 C27 H28C 79.4(12) . 2_765 ?
O5 C27 O5 180.0 2_765 . ?
C27 O5 C27 0.0 2_765 . ?
C27 O5 H5A 108.9 2_765 . ?
C27 O5 H5A 108.9 . . ?
H2A O2 H2B 155.7 . . ?
H1A O1 H1B 144.9 . . ?
H3A O3 H3B 125.0 . . ?

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
C1 C2 C3 C6 1.6(11) . . . . ?
C1 C4 C5 C6 1.6(11) . . . . ?
C2 C1 C4 C5 -0.7(11) . . . . ?
C2 C3 C6 C5 -0.7(11) . . . . ?
C2 C3 C6 C7 177.9(6) . . . . ?
C3 C6 C7 C8 11.9(12) . . . . ?
C4 C1 C2 C3 -0.9(11) . . . . ?
C4 C5 C6 C3 -0.9(11) . . . . ?
C4 C5 C6 C7 -179.5(6) . . . . ?
C5 C6 C7 C8 -169.5(7) . . . . ?
C6 C7 C8 C9 -178.1(6) . . . . ?
C7 C8 C9 N1 178.6(7) . . . . ?
C8 C9 N1 N2 -178.5(6) . . . . ?
C9 N1 N2 C10 -1.8(11) . . . . ?
C9 N1 N2 C11 178.5(6) . . . . ?
C10 N3 N4 C11 -0.5(7) . . . . ?
C10 N3 N4 Fe1 -178.4(5) . . . . ?
C16 C17 C18 C21 -2.6(12) . . . . ?
C16 C19 C20 C21 2.0(11) . . . . ?
C17 C16 C19 C20 -1.2(11) . . . . ?
C17 C18 C21 C20 3.3(11) . . . . ?
C17 C18 C21 C22 178.5(7) . . . . ?
C18 C21 C22 C23 -175.2(7) . . . . ?
C19 C16 C17 C18 1.4(11) . . . . ?
C19 C20 C21 C18 -2.9(10) . . . . ?
C19 C20 C21 C22 -178.0(7) . . . . ?
C20 C21 C22 C23 -0.4(12) . . . . ?
C21 C22 C23 C24 179.1(7) . . . . ?
C22 C23 C24 N9 -179.2(7) . . . . ?
C23 C24 N9 N10 -179.3(6) . . . . ?
C24 N9 N10 C25 -171.2(6) . . . . ?
C24 N9 N10 C26 9.9(11) . . . . ?
C25 N11 N12 C26 -1.6(7) . . . . ?
C25 N11 N12 Fe2 175.3(4) . . . . ?
N2 C10 N3 N4 0.8(8) . . . . ?
N2 C11 N4 Fe1 177.7(4) . . . . ?
N2 C11 N4 N3 0.1(7) . . . . ?
N3 C10 N2 C11 -0.8(8) . . . . ?
N3 C10 N2 N1 179.6(6) . . . . ?
N4 C11 N2 C10 0.4(7) . . . . ?
N4 C11 N2 N1 -179.9(5) . . . . ?
N10 C25 N11 N12 1.3(8) . . . . ?
N10 C26 N12 Fe2 -175.5(4) . . . . ?
N10 C26 N12 N11 1.4(8) . . . . ?
N11 C25 N10 C26 -0.5(8) . . . . ?
N11 C25 N10 N9 -179.7(6) . . . . ?
N12 C26 N10 C25 -0.6(8) . . . . ?
N12 C26 N10 N9 178.4(7) . . . . ?
C28 C27 O5 C27 0(100) 2_765 . . 2_765 ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT029_150k                
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.912 Why?  
RESPONSE: The dataset was collected on the beamline equipped with 1-axis. 
goniometer, which allows phi-scans. The orientation of the small-molecule 
crystal did  not allowed to collect 100 % of reflections in this regime, 
especially the low symmetry of crystal.
;
# end Validation Reply Form
####################################################################### 
# 
# 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. 
# 
#######################################################################

data_190k
_database_code_depnum_ccdc_archive 'CCDC 2357595'
loop_
_audit_author_name
_audit_author_address
'J. P. Xue'
;Ningbo University
China
;
_audit_update_record             
;
2024-05-23 deposited with the CCDC.	2025-07-21 downloaded from the CCDC.
;
_audit_creation_date             2024-05-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C26 H20 Fe N12 Pd, C H4 O, 0.5(C H O), 3(H2 O)'
_chemical_formula_sum            'C27.50 H30.50 Fe N12 O4.50 Pd'
_chemical_formula_weight         763.39
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2880(15)
_cell_length_b                   14.504(3)
_cell_length_c                   15.422(3)
_cell_angle_alpha                104.70(3)
_cell_angle_beta                 100.07(3)
_cell_angle_gamma                90.33(3)
_cell_volume                     1550.4(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11532
_cell_measurement_temperature    190
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      3.14
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.105
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             775
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0727
_diffrn_reflns_Laue_measured_fraction_full 0.920
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9820
_diffrn_reflns_point_group_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.388
_diffrn_ambient_temperature      190
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4486
_reflns_number_total             5053
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.990
_refine_diff_density_min         -1.712
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5053
_refine_ls_number_restraints     721
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0692
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1367P)²+2.7481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1884
_refine_ls_wR_factor_ref         0.1962
_refine_special_details          ?
_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, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O4-C27
 1.3 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 3.8A
Uanis(O4) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C27) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C28) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: O5(0.5) H5A(0.5)
6.a Riding coordinates:
 C27(H27A,H27B,H27C), O4(H4A), O5(H5A), O1(H1A,H1B), O2(H2A,H2B), O3(H3A,H3B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10),
 C11(H11), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
C1 C 0.0006(10) -0.0735(5) -0.2948(5) 0.0542(12) Uani 1 1 d . U . . .
H1 H -0.044094 -0.127340 -0.344009 0.065 Uiso 1 1 calc R U . . .
C2 C -0.0017(10) -0.0769(5) -0.2062(5) 0.0534(13) Uani 1 1 d . U . . .
H2 H -0.049089 -0.132936 -0.194596 0.064 Uiso 1 1 calc R U . . .
C3 C 0.0657(10) 0.0021(5) -0.1335(5) 0.0520(12) Uani 1 1 d . U . . .
H3 H 0.066396 -0.000849 -0.072639 0.062 Uiso 1 1 calc R U . . .
C4 C 0.0677(10) 0.0082(5) -0.3119(5) 0.0536(12) Uani 1 1 d . U . . .
H4 H 0.071134 0.009968 -0.372701 0.064 Uiso 1 1 calc R U . . .
C5 C 0.1303(10) 0.0878(5) -0.2400(5) 0.0510(12) Uani 1 1 d . U . . .
H5 H 0.172331 0.144520 -0.252230 0.061 Uiso 1 1 calc R U . . .
C6 C 0.1317(10) 0.0850(5) -0.1501(5) 0.0490(11) Uani 1 1 d . U . . .
C7 C 0.1985(10) 0.1692(5) -0.0750(5) 0.0498(12) Uani 1 1 d . U . . .
H7 H 0.221228 0.226661 -0.091171 0.060 Uiso 1 1 calc R U . . .
C8 C 0.2302(10) 0.1734(5) 0.0129(5) 0.0497(12) Uani 1 1 d . U . . .
H8 H 0.212740 0.116690 0.031239 0.060 Uiso 1 1 calc R U . . .
C9 C 0.2907(9) 0.2611(5) 0.0825(5) 0.0483(12) Uani 1 1 d . U . . .
H9 H 0.310302 0.318821 0.066240 0.058 Uiso 1 1 calc R U . . .
C10 C 0.4055(10) 0.4360(4) 0.2238(5) 0.0482(13) Uani 1 1 d . U . . .
H10 H 0.398167 0.452977 0.167754 0.058 Uiso 1 1 calc R U . . .
C11 C 0.3985(8) 0.3540(4) 0.3213(4) 0.0398(11) Uani 1 1 d . U . . .
H11 H 0.384484 0.302646 0.347924 0.048 Uiso 1 1 calc R U . . .
C12 C 0.8001(8) 0.6399(4) 0.4776(4) 0.0354(11) Uani 1 1 d . U . . .
C13 C 1.1898(8) 0.6410(4) 0.4735(4) 0.0331(10) Uani 1 1 d . U . . .
C14 C 1.1760(8) 0.8310(4) 0.4576(4) 0.0365(11) Uani 1 1 d . U . . .
C15 C 0.8008(8) 0.8312(4) 0.4645(4) 0.0356(11) Uani 1 1 d . U . . .
C16 C 0.0758(10) 0.5849(5) -0.3252(5) 0.0547(13) Uani 1 1 d . U . . .
H16 H 0.043974 0.552580 -0.388035 0.066 Uiso 1 1 calc R U . . .
C17 C 0.0388(11) 0.5409(5) -0.2591(5) 0.0574(13) Uani 1 1 d . U . . .
H17 H -0.018745 0.478421 -0.276581 0.069 Uiso 1 1 calc R U . . .
C18 C 0.0864(11) 0.5888(5) -0.1684(5) 0.0564(13) Uani 1 1 d . U . . .
H18 H 0.058027 0.558727 -0.123974 0.068 Uiso 1 1 calc R U . . .
C19 C 0.1589(10) 0.6754(5) -0.2985(5) 0.0538(12) Uani 1 1 d . U . . .
H19 H 0.182671 0.705976 -0.343426 0.065 Uiso 1 1 calc R U . . .
C20 C 0.2080(10) 0.7222(5) -0.2079(5) 0.0512(12) Uani 1 1 d . U . . .
H20 H 0.265745 0.784671 -0.191156 0.061 Uiso 1 1 calc R U . . .
C21 C 0.1745(10) 0.6797(5) -0.1393(5) 0.0500(11) Uani 1 1 d . U . . .
C22 C 0.2144(10) 0.7273(5) -0.0444(5) 0.0551(13) Uani 1 1 d . U . . .
H22 H 0.187518 0.692144 -0.003522 0.066 Uiso 1 1 calc R U . . .
C23 C 0.2872(10) 0.8181(5) -0.0070(5) 0.0517(13) Uani 1 1 d . U . . .
H23 H 0.316083 0.854711 -0.046359 0.062 Uiso 1 1 calc R U . . .
C24 C 0.3226(10) 0.8614(5) 0.0900(5) 0.0505(13) Uani 1 1 d . U . . .
H24 H 0.296630 0.826360 0.131132 0.061 Uiso 1 1 calc R U . . .
C25 C 0.4683(10) 1.0807(5) 0.2509(5) 0.0493(13) Uani 1 1 d . U . . .
H25 H 0.481132 1.125408 0.216453 0.059 Uiso 1 1 calc R U . . .
C26 C 0.4186(10) 0.9500(5) 0.2869(5) 0.0462(12) Uani 1 1 d . U . . .
H26 H 0.389034 0.885168 0.283367 0.055 Uiso 1 1 calc R U . . .
Fe1 Fe 0.500000 0.500000 0.500000 0.0325(3) Uani 1 2 d S . P . .
Fe2 Fe 0.500000 1.000000 0.500000 0.0337(3) Uani 1 2 d S . P . .
N1 N 0.3174(8) 0.2595(4) 0.1665(4) 0.0484(12) Uani 1 1 d . . . . .
N2 N 0.3718(7) 0.3468(3) 0.2311(4) 0.0427(10) Uani 1 1 d . . . . .
N3 N 0.4495(8) 0.4955(4) 0.3042(4) 0.0441(11) Uani 1 1 d . . . . .
N4 N 0.4465(7) 0.4421(3) 0.3666(4) 0.0384(9) Uani 1 1 d . . . . .
N5 N 0.6870(7) 0.5882(3) 0.4848(3) 0.0356(10) Uani 1 1 d . . . . .
N6 N 1.3078(7) 0.5901(3) 0.4834(3) 0.0347(10) Uani 1 1 d . . . . .
N7 N 1.2812(7) 0.8897(4) 0.4582(4) 0.0409(11) Uani 1 1 d . . . . .
N8 N 0.6947(7) 0.8901(4) 0.4679(4) 0.0417(11) Uani 1 1 d . . . . .
N9 N 0.3889(8) 0.9471(4) 0.1195(4) 0.0513(12) Uani 1 1 d . . . . .
N10 N 0.4211(8) 0.9864(4) 0.2138(4) 0.0442(10) Uani 1 1 d . . . . .
N11 N 0.4935(8) 1.1021(4) 0.3392(4) 0.0479(11) Uani 1 1 d . . . . .
N12 N 0.4623(7) 1.0167(3) 0.3616(4) 0.0399(10) Uani 1 1 d . . . . .
Pd1 Pd 0.99037(5) 0.73366(3) 0.46524(3) 0.0326(2) Uani 1 1 d . . . . .
C27 C 0.3499(19) 0.5612(11) 0.0709(12) 0.139(3) Uani 1 1 d D U . . .
H27A H 0.435798 0.522664 0.046436 0.209 Uiso 1 1 d R U . . .
H27B H 0.409248 0.576134 0.128756 0.209 Uiso 1 1 d R U . . .
H27C H 0.380218 0.611044 0.049176 0.209 Uiso 1 1 d R U . . .
O4 O 0.1631(15) 0.5287(7) 0.0538(8) 0.151(3) Uani 1 1 d D U . . .
H4A H 0.094069 0.562213 0.054773 0.226 Uiso 1 1 d R U . . .
C28 C 0.500000 0.500000 0.000000 0.135(6) Uani 1 2 d S U P . .
O5 O 0.365(3) 0.4319(14) -0.0222(16) 0.144(6) Uani 0.5 1 d . U P . .
H5A H 0.262346 0.439841 0.000860 0.217 Uiso 0.5 1 d R U P . .
O1 O 0.4601(6) 0.6947(3) 0.3281(4) 0.0646(15) Uani 1 1 d . . . . .
H1A H 0.420962 0.737914 0.320282 0.097 Uiso 1 1 d R U . . .
H1B H 0.447922 0.642254 0.307012 0.097 Uiso 1 1 d R U . . .
O2 O 0.1357(10) 0.6954(6) 0.1981(6) 0.106(2) Uani 1 1 d . . . . .
H2A H 0.216114 0.673139 0.176017 0.159 Uiso 1 1 d R U . . .
H2B H 0.066914 0.682829 0.221427 0.159 Uiso 1 1 d R U . . .
O3 O 0.2596(11) 0.3436(6) -0.2132(7) 0.124(3) Uani 1 1 d . . . . .
H3A H 0.252097 0.387393 -0.182839 0.186 Uiso 1 1 d R U . . .
H3B H 0.336117 0.314513 -0.227659 0.186 Uiso 1 1 d 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
C1 H1 0.9500 . ?
C1 C2 1.384(10) . ?
C1 C4 1.381(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.400(9) . ?
C3 H3 0.9500 . ?
C3 C6 1.390(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(10) . ?
C6 C7 1.466(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.320(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.449(9) . ?
C9 H9 0.9500 . ?
C9 N1 1.281(9) . ?
C10 H10 0.9500 . ?
C10 N2 1.351(8) . ?
C10 N3 1.304(9) . ?
C11 H11 0.9500 . ?
C11 N2 1.347(8) . ?
C11 N4 1.304(8) . ?
C12 N5 1.150(9) . ?
C12 Pd1 2.002(6) . ?
C13 N6 1.151(9) . ?
C13 Pd1 1.996(6) . ?
C14 N7 1.140(8) . ?
C14 Pd1 1.989(6) . ?
C15 N8 1.153(8) . ?
C15 Pd1 1.984(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(11) . ?
C16 C19 1.375(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(11) . ?
C18 H18 0.9500 . ?
C18 C21 1.393(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.372(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.408(10) . ?
C21 C22 1.427(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.359(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.443(10) . ?
C24 H24 0.9500 . ?
C24 N9 1.270(9) . ?
C25 H25 0.9500 . ?
C25 N10 1.359(8) . ?
C25 N11 1.297(9) . ?
C26 H26 0.9500 . ?
C26 N10 1.362(8) . ?
C26 N12 1.291(8) . ?
Fe1 N4 1.981(5) 2_666 ?
Fe1 N4 1.981(5) . ?
Fe1 N5 1.947(5) 2_666 ?
Fe1 N5 1.947(5) . ?
Fe1 N6 1.950(5) 2_766 ?
Fe1 N6 1.950(5) 1_455 ?
Fe2 N7 2.146(5) 2_776 ?
Fe2 N7 2.146(5) 1_455 ?
Fe2 N8 2.161(5) 2_676 ?
Fe2 N8 2.161(5) . ?
Fe2 N12 2.179(5) 2_676 ?
Fe2 N12 2.179(5) . ?
N1 N2 1.404(7) . ?
N3 N4 1.382(7) . ?
N9 N10 1.398(8) . ?
N11 N12 1.395(7) . ?
C27 H27A 0.9087 . ?
C27 H27B 0.8926 . ?
C27 H27C 0.9110 . ?
C27 O4 1.396(13) . ?
O4 H4A 0.7007 . ?
C28 H27A 0.9161 . ?
C28 C28 0.0000 2_665 ?
C28 O5 1.32(2) . ?
C28 O5 1.32(2) 2_665 ?
O5 H5A 0.8817 . ?
O1 H1A 0.7195 . ?
O1 H1B 0.7450 . ?
O2 H2A 0.7615 . ?
O2 H2B 0.7140 . ?
O3 H3A 0.6965 . ?
O3 H3B 0.7323 . ?

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
C2 C1 H1 119.9 . . ?
C4 C1 H1 119.9 . . ?
C4 C1 C2 120.1(7) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0(7) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.8 . . ?
C6 C3 C2 120.3(7) . . ?
C6 C3 H3 119.8 . . ?
C1 C4 H4 120.0 . . ?
C1 C4 C5 120.1(7) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.5(7) . . ?
C6 C5 H5 119.7 . . ?
C3 C6 C5 119.0(6) . . ?
C3 C6 C7 121.0(6) . . ?
C5 C6 C7 120.0(6) . . ?
C6 C7 H7 116.7 . . ?
C8 C7 C6 126.6(7) . . ?
C8 C7 H7 116.7 . . ?
C7 C8 H8 118.7 . . ?
C7 C8 C9 122.6(7) . . ?
C9 C8 H8 118.7 . . ?
C8 C9 H9 120.6 . . ?
N1 C9 C8 118.9(6) . . ?
N1 C9 H9 120.6 . . ?
N2 C10 H10 124.7 . . ?
N3 C10 H10 124.7 . . ?
N3 C10 N2 110.6(6) . . ?
N2 C11 H11 125.1 . . ?
N4 C11 H11 125.1 . . ?
N4 C11 N2 109.7(5) . . ?
N5 C12 Pd1 178.0(5) . . ?
N6 C13 Pd1 176.2(6) . . ?
N7 C14 Pd1 176.0(5) . . ?
N8 C15 Pd1 176.9(6) . . ?
C17 C16 H16 120.3 . . ?
C19 C16 H16 120.3 . . ?
C19 C16 C17 119.4(7) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.5(7) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 118.8 . . ?
C17 C18 C21 122.5(7) . . ?
C21 C18 H18 118.8 . . ?
C16 C19 H19 119.6 . . ?
C20 C19 C16 120.9(7) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121.3(7) . . ?
C21 C20 H20 119.3 . . ?
C18 C21 C20 116.5(7) . . ?
C18 C21 C22 120.0(7) . . ?
C20 C21 C22 123.3(7) . . ?
C21 C22 H22 116.8 . . ?
C23 C22 C21 126.4(7) . . ?
C23 C22 H22 116.8 . . ?
C22 C23 H23 118.5 . . ?
C22 C23 C24 123.0(7) . . ?
C24 C23 H23 118.5 . . ?
C23 C24 H24 120.4 . . ?
N9 C24 C23 119.1(7) . . ?
N9 C24 H24 120.4 . . ?
N10 C25 H25 124.3 . . ?
N11 C25 H25 124.3 . . ?
N11 C25 N10 111.5(6) . . ?
N10 C26 H26 125.0 . . ?
N12 C26 H26 125.0 . . ?
N12 C26 N10 110.0(6) . . ?
N4 Fe1 N4 180.0 . 2_666 ?
N5 Fe1 N4 89.7(2) . 2_666 ?
N5 Fe1 N4 90.3(2) 2_666 2_666 ?
N5 Fe1 N4 90.3(2) . . ?
N5 Fe1 N4 89.7(2) 2_666 . ?
N5 Fe1 N5 180.0 2_666 . ?
N5 Fe1 N6 89.8(2) . 2_766 ?
N5 Fe1 N6 90.2(2) . 1_455 ?
N5 Fe1 N6 90.2(2) 2_666 2_766 ?
N5 Fe1 N6 89.8(2) 2_666 1_455 ?
N6 Fe1 N4 91.2(2) 2_766 . ?
N6 Fe1 N4 91.2(2) 1_455 2_666 ?
N6 Fe1 N4 88.8(2) 2_766 2_666 ?
N6 Fe1 N4 88.8(2) 1_455 . ?
N6 Fe1 N6 180.0 2_766 1_455 ?
N7 Fe2 N7 180.0 2_776 1_455 ?
N7 Fe2 N8 87.97(19) 1_455 . ?
N7 Fe2 N8 92.03(19) 2_776 . ?
N7 Fe2 N8 87.97(19) 2_776 2_676 ?
N7 Fe2 N8 92.03(19) 1_455 2_676 ?
N7 Fe2 N12 89.7(2) 1_455 2_676 ?
N7 Fe2 N12 90.3(2) 2_776 2_676 ?
N7 Fe2 N12 90.3(2) 1_455 . ?
N7 Fe2 N12 89.7(2) 2_776 . ?
N8 Fe2 N8 180.0 2_676 . ?
N8 Fe2 N12 89.4(2) . 2_676 ?
N8 Fe2 N12 90.6(2) . . ?
N8 Fe2 N12 90.6(2) 2_676 2_676 ?
N8 Fe2 N12 89.4(2) 2_676 . ?
N12 Fe2 N12 180.0(3) 2_676 . ?
C9 N1 N2 116.5(5) . . ?
C10 N2 N1 132.9(5) . . ?
C11 N2 C10 105.5(5) . . ?
C11 N2 N1 121.6(5) . . ?
C10 N3 N4 106.3(5) . . ?
C11 N4 Fe1 129.8(4) . . ?
C11 N4 N3 107.9(5) . . ?
N3 N4 Fe1 122.3(4) . . ?
C12 N5 Fe1 178.5(6) . . ?
C13 N6 Fe1 177.7(5) . 1_655 ?
C14 N7 Fe2 163.4(5) . 1_655 ?
C15 N8 Fe2 169.5(5) . . ?
C24 N9 N10 117.3(6) . . ?
C25 N10 C26 104.5(6) . . ?
C25 N10 N9 121.4(5) . . ?
C26 N10 N9 134.1(6) . . ?
C25 N11 N12 105.7(5) . . ?
C26 N12 Fe2 126.8(4) . . ?
C26 N12 N11 108.3(5) . . ?
N11 N12 Fe2 124.9(4) . . ?
C13 Pd1 C12 91.0(2) . . ?
C14 Pd1 C12 177.5(2) . . ?
C14 Pd1 C13 90.5(2) . . ?
C15 Pd1 C12 90.6(2) . . ?
C15 Pd1 C13 176.3(2) . . ?
C15 Pd1 C14 87.8(2) . . ?
H27A C27 H27B 97.7 . . ?
H27A C27 H27C 94.8 . . ?
H27B C27 H27C 104.5 . . ?
O4 C27 H27A 120.1 . . ?
O4 C27 H27B 117.2 . . ?
O4 C27 H27C 118.6 . . ?
C27 O4 H4A 118.6 . . ?
C27 C28 H27A 14.6(5) 2_665 2_665 ?
C27 C28 H27A 165.4 2_665 . ?
H27A C28 H27A 180.0 . 2_665 ?
C28 C28 C27 0(10) 2_665 2_665 ?
C28 C28 H27A 0(10) 2_665 2_665 ?
C28 C28 H27A 0.0 2_665 . ?
C28 C28 O5 0(10) 2_665 . ?
C28 C28 O5 0(10) 2_665 2_665 ?
O5 C28 C27 82.8(11) 2_665 2_665 ?
O5 C28 C27 97.2(11) . 2_665 ?
O5 C28 H27A 99.1 2_665 . ?
O5 C28 H27A 80.9(13) 2_665 2_665 ?
O5 C28 H27A 80.9 . . ?
O5 C28 H27A 99.1(13) . 2_665 ?
O5 C28 O5 180.0 . 2_665 ?
C28 O5 C28 0.0 2_665 . ?
C28 O5 H5A 121.7 2_665 . ?
C28 O5 H5A 121.7 . . ?
H1A O1 H1B 138.7 . . ?
H2A O2 H2B 139.0 . . ?
H3A O3 H3B 136.0 . . ?

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
C1 C2 C3 C6 1.3(11) . . . . ?
C1 C4 C5 C6 2.1(11) . . . . ?
C2 C1 C4 C5 -1.1(11) . . . . ?
C2 C3 C6 C5 -0.3(10) . . . . ?
C2 C3 C6 C7 178.5(6) . . . . ?
C3 C6 C7 C8 10.6(11) . . . . ?
C4 C1 C2 C3 -0.6(11) . . . . ?
C4 C5 C6 C3 -1.4(11) . . . . ?
C4 C5 C6 C7 179.8(6) . . . . ?
C5 C6 C7 C8 -170.7(7) . . . . ?
C6 C7 C8 C9 -178.0(6) . . . . ?
C7 C8 C9 N1 179.5(7) . . . . ?
C8 C9 N1 N2 -178.6(5) . . . . ?
C9 N1 N2 C10 -0.8(10) . . . . ?
C9 N1 N2 C11 178.1(6) . . . . ?
C10 N3 N4 C11 -0.9(7) . . . . ?
C10 N3 N4 Fe1 -178.9(4) . . . . ?
C16 C17 C18 C21 -1.4(12) . . . . ?
C16 C19 C20 C21 -0.3(11) . . . . ?
C17 C16 C19 C20 0.9(11) . . . . ?
C17 C18 C21 C20 2.0(11) . . . . ?
C17 C18 C21 C22 177.7(7) . . . . ?
C18 C21 C22 C23 -175.0(7) . . . . ?
C19 C16 C17 C18 -0.1(11) . . . . ?
C19 C20 C21 C18 -1.1(10) . . . . ?
C19 C20 C21 C22 -176.7(7) . . . . ?
C20 C21 C22 C23 0.4(12) . . . . ?
C21 C22 C23 C24 179.6(7) . . . . ?
C22 C23 C24 N9 -179.2(7) . . . . ?
C23 C24 N9 N10 -180.0(6) . . . . ?
C24 N9 N10 C25 -171.3(6) . . . . ?
C24 N9 N10 C26 9.5(11) . . . . ?
C25 N11 N12 C26 -0.7(7) . . . . ?
C25 N11 N12 Fe2 175.7(5) . . . . ?
N2 C10 N3 N4 0.8(7) . . . . ?
N2 C11 N4 Fe1 178.5(4) . . . . ?
N2 C11 N4 N3 0.7(7) . . . . ?
N3 C10 N2 C11 -0.3(8) . . . . ?
N3 C10 N2 N1 178.7(6) . . . . ?
N4 C11 N2 C10 -0.3(7) . . . . ?
N4 C11 N2 N1 -179.5(5) . . . . ?
N10 C25 N11 N12 0.4(8) . . . . ?
N10 C26 N12 Fe2 -175.5(4) . . . . ?
N10 C26 N12 N11 0.8(7) . . . . ?
N11 C25 N10 C26 0.1(8) . . . . ?
N11 C25 N10 N9 -179.4(6) . . . . ?
N12 C26 N10 C25 -0.6(7) . . . . ?
N12 C26 N10 N9 178.8(6) . . . . ?
C27 C28 O5 C28 0(100) 2_665 . . 2_665 ?

_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_PLAT029_190k                
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.920 Why?  
RESPONSE: The dataset was collected on the beamline equipped with 1-axis. 
goniometer, which allows phi-scans. The orientation of the small-molecule 
crystal did  not allowed to collect 100 % of reflections in this regime, 
especially the low symmetry of crystal.
;
# end Validation Reply Form
####################################################################### 
# 
# 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. 
# 
#######################################################################

data_293k
_database_code_depnum_ccdc_archive 'CCDC 2357594'
loop_
_audit_author_name
_audit_author_address
'J. P. Xue'
;Ningbo University
China
;
_audit_update_record             
;
2024-05-23 deposited with the CCDC.	2025-07-21 downloaded from the CCDC.
;
_audit_creation_date             2024-05-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C26 H20 Fe N12 Pd, C H4 O, 0.5(C H O), 3(H2 O)'
_chemical_formula_sum            'C27.50 H30.50 Fe N12 O4.50 Pd'
_chemical_formula_weight         763.39
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4570(15)
_cell_length_b                   14.711(3)
_cell_length_c                   15.442(3)
_cell_angle_alpha                104.49(3)
_cell_angle_beta                 99.92(3)
_cell_angle_gamma                90.28(3)
_cell_volume                     1613.5(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11719
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      3.14
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             775
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_Laue_measured_fraction_full 0.915
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10053
_diffrn_reflns_point_group_measured_fraction_full 0.915
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.432
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4499
_reflns_number_total             5202
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.888
_refine_diff_density_min         -1.407
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5202
_refine_ls_number_restraints     422
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0675
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1389P)²+1.1883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1885
_refine_ls_wR_factor_ref         0.1997
_refine_special_details          ?
_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, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C28-O5
 1.3 with sigma of 0.02
 O4-C27
 1.3 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 3.8A
Uanis(C27) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O5) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C28, O5, C27, O4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O5(0.5) H5A(0.5)
6.a Riding coordinates:
 C27(H27A,H27B,H27C), O4(H4A), O5(H5A), O1(H1A,H1B), O2(H2A,H2B), O3(H3A,H3B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10),
 C11(H11), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C1 C -0.5042(11) -0.0759(6) -0.7982(6) 0.0779(17) Uani 1 1 d . U . . .
H1 H -0.548959 -0.127527 -0.845969 0.094 Uiso 1 1 calc R U . . .
C2 C -0.5075(11) -0.0783(5) -0.7089(6) 0.0764(16) Uani 1 1 d . U . . .
H2 H -0.554973 -0.131515 -0.696948 0.092 Uiso 1 1 calc R U . . .
C3 C -0.4404(10) -0.0015(5) -0.6379(5) 0.0714(15) Uani 1 1 d . U . . .
H3 H -0.441116 -0.003837 -0.578363 0.086 Uiso 1 1 calc R U . . .
C4 C -0.4353(11) 0.0021(5) -0.8152(6) 0.0776(16) Uani 1 1 d . U . . .
H4 H -0.429580 0.002789 -0.874688 0.093 Uiso 1 1 calc R U . . .
C5 C -0.3730(11) 0.0813(6) -0.7445(5) 0.0737(15) Uani 1 1 d . U . . .
H5 H -0.332141 0.135612 -0.757109 0.088 Uiso 1 1 calc R U . . .
C6 C -0.3723(10) 0.0786(5) -0.6549(5) 0.0674(14) Uani 1 1 d . U . . .
C7 C -0.3044(11) 0.1631(5) -0.5814(5) 0.0701(15) Uani 1 1 d . U . . .
H7 H -0.282493 0.217494 -0.599009 0.084 Uiso 1 1 calc R U . . .
C8 C -0.2722(10) 0.1693(5) -0.4950(5) 0.0693(15) Uani 1 1 d . U . . .
H8 H -0.290608 0.115034 -0.476473 0.083 Uiso 1 1 calc R U . . .
C9 C -0.2101(10) 0.2537(5) -0.4255(5) 0.0675(15) Uani 1 1 d . U . . .
H9 H -0.188209 0.308751 -0.442051 0.081 Uiso 1 1 calc R U . . .
C10 C -0.0927(12) 0.4273(5) -0.2888(6) 0.0734(17) Uani 1 1 d . U . . .
H10 H -0.095439 0.442139 -0.344152 0.088 Uiso 1 1 calc R U . . .
C11 C -0.1063(9) 0.3512(4) -0.1896(5) 0.0617(15) Uani 1 1 d . U . . .
H11 H -0.122294 0.302590 -0.162551 0.074 Uiso 1 1 calc R U . . .
C12 C 0.3062(9) 0.6494(4) -0.0246(4) 0.0493(12) Uani 1 1 d . U . . .
C13 C 0.6823(8) 0.6506(4) -0.0293(4) 0.0483(12) Uani 1 1 d . U . . .
C14 C 0.6740(8) 0.8378(4) -0.0429(4) 0.0499(13) Uani 1 1 d . U . . .
C15 C 0.2982(8) 0.8361(4) -0.0382(4) 0.0478(12) Uani 1 1 d . U . . .
C16 C -0.4196(12) 0.5905(6) -0.8194(6) 0.0888(19) Uani 1 1 d . U . . .
H16 H -0.448652 0.559408 -0.880789 0.107 Uiso 1 1 calc R U . . .
C17 C -0.4624(13) 0.5474(7) -0.7540(7) 0.0894(19) Uani 1 1 d . U . . .
H17 H -0.520602 0.487963 -0.770449 0.107 Uiso 1 1 calc R U . . .
C18 C -0.4138(12) 0.5976(6) -0.6622(6) 0.0867(17) Uani 1 1 d . U . . .
H18 H -0.444285 0.570449 -0.618096 0.104 Uiso 1 1 calc R U . . .
C19 C -0.3391(12) 0.6742(6) -0.7947(6) 0.0828(17) Uani 1 1 d . U . . .
H19 H -0.313204 0.702042 -0.839226 0.099 Uiso 1 1 calc R U . . .
C20 C -0.2915(11) 0.7222(6) -0.7055(6) 0.0794(16) Uani 1 1 d . U . . .
H20 H -0.235456 0.781984 -0.691133 0.095 Uiso 1 1 calc R U . . .
C21 C -0.3247(11) 0.6837(6) -0.6345(6) 0.0774(16) Uani 1 1 d . U . . .
C22 C -0.2850(12) 0.7309(6) -0.5413(6) 0.0832(16) Uani 1 1 d . U . . .
H22 H -0.310508 0.697886 -0.500382 0.100 Uiso 1 1 calc R U . . .
C23 C -0.2105(11) 0.8229(6) -0.5050(5) 0.0766(16) Uani 1 1 d . U . . .
H23 H -0.182911 0.857312 -0.544325 0.092 Uiso 1 1 calc R U . . .
C24 C -0.1751(11) 0.8661(6) -0.4084(5) 0.0749(17) Uani 1 1 d . U . . .
H24 H -0.201189 0.832520 -0.368049 0.090 Uiso 1 1 calc R U . . .
C25 C -0.0329(11) 1.0797(5) -0.2497(6) 0.0741(18) Uani 1 1 d . U . . .
H25 H -0.021289 1.122493 -0.283873 0.089 Uiso 1 1 calc R U . . .
C26 C -0.0797(10) 0.9513(5) -0.2126(5) 0.0646(16) Uani 1 1 d . U . . .
H26 H -0.107403 0.888833 -0.215194 0.078 Uiso 1 1 calc R U . . .
Fe1 Fe 0.000000 0.500000 0.000000 0.0446(3) Uani 1 2 d S . P . .
Fe2 Fe 0.000000 1.000000 0.000000 0.0451(3) Uani 1 2 d S . P . .
N1 N -0.1846(9) 0.2543(4) -0.3422(4) 0.0694(15) Uani 1 1 d . . . . .
N2 N -0.1327(8) 0.3414(4) -0.2800(4) 0.0585(13) Uani 1 1 d . . . . .
N3 N -0.0498(9) 0.4871(4) -0.2098(4) 0.0660(15) Uani 1 1 d . . . . .
N4 N -0.0555(7) 0.4375(3) -0.1449(4) 0.0550(12) Uani 1 1 d . . . . .
N5 N 0.2018(7) 0.5964(4) -0.0171(4) 0.0537(12) Uani 1 1 d . . . . .
N6 N 0.7934(7) 0.5976(4) -0.0213(4) 0.0546(12) Uani 1 1 d . . . . .
N7 N 0.7826(7) 0.8933(3) -0.0418(4) 0.0549(12) Uani 1 1 d . . . . .
N8 N 0.1919(7) 0.8914(4) -0.0342(4) 0.0566(13) Uani 1 1 d . . . . .
N9 N -0.1090(9) 0.9491(5) -0.3788(4) 0.0737(16) Uani 1 1 d . . . . .
N10 N -0.0799(8) 0.9861(4) -0.2865(4) 0.0645(14) Uani 1 1 d . . . . .
N11 N -0.0065(9) 1.1016(4) -0.1612(4) 0.0692(15) Uani 1 1 d . . . . .
N12 N -0.0356(7) 1.0173(3) -0.1384(4) 0.0532(12) Uani 1 1 d . . . . .
Pd1 Pd 0.48952(5) 0.74263(2) -0.03648(3) 0.0434(2) Uani 1 1 d . . . . .
C27 C -0.184(2) 0.5567(13) -0.4304(13) 0.200(5) Uani 1 1 d D U . . .
H27A H -0.075583 0.524199 -0.446971 0.300 Uiso 1 1 d R U . . .
H27B H -0.131473 0.580459 -0.370261 0.300 Uiso 1 1 d R U . . .
H27C H -0.155013 0.598899 -0.461341 0.300 Uiso 1 1 d R U . . .
O4 O -0.384(2) 0.5474(13) -0.4439(16) 0.319(9) Uani 1 1 d D U . . .
H4A H -0.452897 0.605178 -0.426332 0.478 Uiso 1 1 d R U . . .
C28 C 0.000000 0.500000 -0.500000 0.169(7) Uani 1 2 d DS U P . .
O5 O -0.150(2) 0.4386(11) -0.5191(14) 0.148(6) Uani 0.5 1 d D U P . .
H5A H -0.255618 0.447764 -0.498335 0.221 Uiso 0.5 1 d R U P . .
O1 O -0.0373(8) 0.6907(4) -0.1733(6) 0.101(2) Uani 1 1 d . . . . .
H1A H -0.051110 0.631658 -0.197577 0.151 Uiso 1 1 d R U . . .
H1B H -0.084550 0.734968 -0.183717 0.151 Uiso 1 1 d R U . . .
O2 O -0.3628(15) 0.7062(8) -0.2948(9) 0.193(5) Uani 1 1 d . . . . .
H2A H -0.286100 0.682218 -0.304842 0.289 Uiso 1 1 d R U . . .
H2B H -0.430000 0.691528 -0.263361 0.289 Uiso 1 1 d R U . . .
O3 O -0.2389(16) 0.3468(8) -0.7095(10) 0.216(6) Uani 1 1 d . . . . .
H3A H -0.140395 0.330801 -0.727723 0.323 Uiso 1 1 d R U . . .
H3B H -0.229015 0.389861 -0.660273 0.323 Uiso 1 1 d 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
C1 H1 0.9300 . ?
C1 C2 1.393(12) . ?
C1 C4 1.356(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.382(10) . ?
C3 H3 0.9300 . ?
C3 C6 1.382(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.396(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.393(11) . ?
C6 C7 1.476(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.294(11) . ?
C8 H8 0.9300 . ?
C8 C9 1.436(10) . ?
C9 H9 0.9300 . ?
C9 N1 1.265(10) . ?
C10 H10 0.9300 . ?
C10 N2 1.341(9) . ?
C10 N3 1.301(10) . ?
C11 H11 0.9300 . ?
C11 N2 1.347(9) . ?
C11 N4 1.304(8) . ?
C12 N5 1.139(9) . ?
C12 Pd1 1.994(6) . ?
C13 N6 1.152(9) . ?
C13 Pd1 1.988(6) . ?
C14 N7 1.142(8) . ?
C14 Pd1 1.990(6) . ?
C15 N8 1.136(8) . ?
C15 Pd1 1.988(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.398(13) . ?
C16 C19 1.304(12) . ?
C17 H17 0.9300 . ?
C17 C18 1.408(13) . ?
C18 H18 0.9300 . ?
C18 C21 1.361(12) . ?
C19 H19 0.9300 . ?
C19 C20 1.366(12) . ?
C20 H20 0.9300 . ?
C20 C21 1.408(11) . ?
C21 C22 1.412(12) . ?
C22 H22 0.9300 . ?
C22 C23 1.400(11) . ?
C23 H23 0.9300 . ?
C23 C24 1.444(11) . ?
C24 H24 0.9300 . ?
C24 N9 1.256(10) . ?
C25 H25 0.9300 . ?
C25 N10 1.369(9) . ?
C25 N11 1.302(10) . ?
C26 H26 0.9300 . ?
C26 N10 1.362(9) . ?
C26 N12 1.295(9) . ?
Fe1 N4 2.161(6) . ?
Fe1 N4 2.161(6) 2_565 ?
Fe1 N5 2.156(5) 2_565 ?
Fe1 N5 2.156(5) . ?
Fe1 N6 2.152(5) 1_455 ?
Fe1 N6 2.152(5) 2_665 ?
Fe2 N7 2.148(5) 1_455 ?
Fe2 N7 2.148(5) 2_675 ?
Fe2 N8 2.177(5) . ?
Fe2 N8 2.177(5) 2_575 ?
Fe2 N12 2.187(5) 2_575 ?
Fe2 N12 2.187(5) . ?
N1 N2 1.403(7) . ?
N3 N4 1.385(8) . ?
N9 N10 1.371(9) . ?
N11 N12 1.396(7) . ?
C27 H27A 0.9796 . ?
C27 H27B 0.9215 . ?
C27 H27C 0.9176 . ?
C27 O4 1.471(15) . ?
O4 H4A 0.9986 . ?
C28 H27A 1.0631 . ?
C28 C28 0.0000 2_564 ?
C28 O5 1.380(14) . ?
C28 O5 1.380(14) 2_564 ?
O5 H5A 0.8955 . ?
O1 H1A 0.8536 . ?
O1 H1B 0.7802 . ?
O2 H2A 0.6933 . ?
O2 H2B 0.8178 . ?
O3 H3A 0.8451 . ?
O3 H3B 0.8499 . ?

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
C2 C1 H1 120.2 . . ?
C4 C1 H1 120.2 . . ?
C4 C1 C2 119.7(8) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.1(8) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.7 . . ?
C6 C3 C2 120.5(7) . . ?
C6 C3 H3 119.7 . . ?
C1 C4 H4 119.6 . . ?
C1 C4 C5 120.9(8) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.6(8) . . ?
C6 C5 H5 120.2 . . ?
C3 C6 C5 119.2(7) . . ?
C3 C6 C7 122.3(7) . . ?
C5 C6 C7 118.5(7) . . ?
C6 C7 H7 116.6 . . ?
C8 C7 C6 126.8(8) . . ?
C8 C7 H7 116.6 . . ?
C7 C8 H8 117.5 . . ?
C7 C8 C9 125.0(8) . . ?
C9 C8 H8 117.5 . . ?
C8 C9 H9 119.5 . . ?
N1 C9 C8 121.1(7) . . ?
N1 C9 H9 119.5 . . ?
N2 C10 H10 124.5 . . ?
N3 C10 H10 124.5 . . ?
N3 C10 N2 111.0(7) . . ?
N2 C11 H11 124.4 . . ?
N4 C11 H11 124.4 . . ?
N4 C11 N2 111.2(6) . . ?
N5 C12 Pd1 179.4(7) . . ?
N6 C13 Pd1 177.1(6) . . ?
N7 C14 Pd1 176.4(6) . . ?
N8 C15 Pd1 176.2(6) . . ?
C17 C16 H16 119.9 . . ?
C19 C16 H16 119.9 . . ?
C19 C16 C17 120.2(9) . . ?
C16 C17 H17 121.3 . . ?
C16 C17 C18 117.3(9) . . ?
C18 C17 H17 121.3 . . ?
C17 C18 H18 118.2 . . ?
C21 C18 C17 123.6(9) . . ?
C21 C18 H18 118.2 . . ?
C16 C19 H19 118.9 . . ?
C16 C19 C20 122.1(9) . . ?
C20 C19 H19 118.9 . . ?
C19 C20 H20 119.0 . . ?
C19 C20 C21 121.9(8) . . ?
C21 C20 H20 119.0 . . ?
C18 C21 C20 114.8(8) . . ?
C18 C21 C22 120.3(8) . . ?
C20 C21 C22 124.7(8) . . ?
C21 C22 H22 117.1 . . ?
C23 C22 C21 125.8(9) . . ?
C23 C22 H22 117.1 . . ?
C22 C23 H23 118.9 . . ?
C22 C23 C24 122.2(8) . . ?
C24 C23 H23 118.9 . . ?
C23 C24 H24 120.0 . . ?
N9 C24 C23 120.1(8) . . ?
N9 C24 H24 120.0 . . ?
N10 C25 H25 124.0 . . ?
N11 C25 H25 124.0 . . ?
N11 C25 N10 112.0(6) . . ?
N10 C26 H26 124.8 . . ?
N12 C26 H26 124.8 . . ?
N12 C26 N10 110.4(6) . . ?
N4 Fe1 N4 180.0 . 2_565 ?
N5 Fe1 N4 89.6(2) . 2_565 ?
N5 Fe1 N4 90.4(2) 2_565 2_565 ?
N5 Fe1 N4 89.6(2) 2_565 . ?
N5 Fe1 N4 90.4(2) . . ?
N5 Fe1 N5 180.0(3) 2_565 . ?
N6 Fe1 N4 88.0(2) 2_665 2_565 ?
N6 Fe1 N4 92.0(2) 1_455 2_565 ?
N6 Fe1 N4 88.0(2) 1_455 . ?
N6 Fe1 N4 92.0(2) 2_665 . ?
N6 Fe1 N5 89.6(2) 1_455 . ?
N6 Fe1 N5 90.4(2) 1_455 2_565 ?
N6 Fe1 N5 90.4(2) 2_665 . ?
N6 Fe1 N5 89.6(2) 2_665 2_565 ?
N6 Fe1 N6 180.0 2_665 1_455 ?
N7 Fe2 N7 180.0 2_675 1_455 ?
N7 Fe2 N8 89.11(19) 1_455 . ?
N7 Fe2 N8 90.9(2) 2_675 . ?
N7 Fe2 N8 89.1(2) 2_675 2_575 ?
N7 Fe2 N8 90.9(2) 1_455 2_575 ?
N7 Fe2 N12 90.2(2) 2_675 2_575 ?
N7 Fe2 N12 89.8(2) 2_675 . ?
N7 Fe2 N12 90.2(2) 1_455 . ?
N7 Fe2 N12 89.8(2) 1_455 2_575 ?
N8 Fe2 N8 180.0 . 2_575 ?
N8 Fe2 N12 89.7(2) . . ?
N8 Fe2 N12 90.3(2) . 2_575 ?
N8 Fe2 N12 89.7(2) 2_575 2_575 ?
N8 Fe2 N12 90.3(2) 2_575 . ?
N12 Fe2 N12 180.0 2_575 . ?
C9 N1 N2 116.3(6) . . ?
C10 N2 C11 104.6(6) . . ?
C10 N2 N1 133.7(6) . . ?
C11 N2 N1 121.6(6) . . ?
C10 N3 N4 107.0(5) . . ?
C11 N4 Fe1 129.7(4) . . ?
C11 N4 N3 106.1(6) . . ?
N3 N4 Fe1 124.1(4) . . ?
C12 N5 Fe1 178.1(5) . . ?
C13 N6 Fe1 177.4(6) . 1_655 ?
C14 N7 Fe2 164.1(5) . 1_655 ?
C15 N8 Fe2 169.6(6) . . ?
C24 N9 N10 117.1(7) . . ?
C25 N10 N9 120.7(6) . . ?
C26 N10 C25 103.8(6) . . ?
C26 N10 N9 135.5(6) . . ?
C25 N11 N12 105.1(6) . . ?
C26 N12 Fe2 126.1(4) . . ?
C26 N12 N11 108.6(6) . . ?
N11 N12 Fe2 125.2(4) . . ?
C13 Pd1 C12 90.1(2) . . ?
C13 Pd1 C14 90.1(2) . . ?
C13 Pd1 C15 177.7(2) . . ?
C14 Pd1 C12 177.7(3) . . ?
C15 Pd1 C12 89.7(2) . . ?
C15 Pd1 C14 90.1(2) . . ?
H27A C27 H27B 94.3 . . ?
H27A C27 H27C 86.5 . . ?
H27B C27 H27C 107.1 . . ?
O4 C27 H27A 143.6 . . ?
O4 C27 H27B 112.5 . . ?
O4 C27 H27C 107.3 . . ?
C27 O4 H4A 118.7 . . ?
C27 C28 H27A 16.7(4) 2_564 2_564 ?
C27 C28 H27A 163.3 2_564 . ?
H27A C28 H27A 180.0 . 2_564 ?
C28 C28 C27 0(10) 2_564 2_564 ?
C28 C28 H27A 0(10) 2_564 2_564 ?
C28 C28 H27A 0.0 2_564 . ?
C28 C28 O5 0(10) 2_564 2_564 ?
C28 C28 O5 0(10) 2_564 . ?
O5 C28 C27 109.8(10) . 2_564 ?
O5 C28 C27 70.2(10) 2_564 2_564 ?
O5 C28 H27A 106.2(13) . 2_564 ?
O5 C28 H27A 73.8 . . ?
O5 C28 H27A 106.2 2_564 . ?
O5 C28 H27A 73.8(13) 2_564 2_564 ?
O5 C28 O5 180.0 . 2_564 ?
C28 O5 C28 0.0 2_564 . ?
C28 O5 H5A 128.3 2_564 . ?
C28 O5 H5A 128.3 . . ?
H1A O1 H1B 134.9 . . ?
H2A O2 H2B 123.5 . . ?
H3A O3 H3B 116.0 . . ?

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
C1 C2 C3 C6 1.0(12) . . . . ?
C1 C4 C5 C6 3.5(12) . . . . ?
C2 C1 C4 C5 -2.1(13) . . . . ?
C2 C3 C6 C5 0.4(12) . . . . ?
C2 C3 C6 C7 178.1(7) . . . . ?
C3 C6 C7 C8 11.7(13) . . . . ?
C4 C1 C2 C3 -0.2(13) . . . . ?
C4 C5 C6 C3 -2.6(12) . . . . ?
C4 C5 C6 C7 179.6(7) . . . . ?
C5 C6 C7 C8 -170.5(9) . . . . ?
C6 C7 C8 C9 -178.5(7) . . . . ?
C7 C8 C9 N1 178.8(8) . . . . ?
C8 C9 N1 N2 -176.9(6) . . . . ?
C9 N1 N2 C10 -4.3(12) . . . . ?
C9 N1 N2 C11 178.3(7) . . . . ?
C10 N3 N4 C11 -1.6(8) . . . . ?
C10 N3 N4 Fe1 -179.1(5) . . . . ?
C16 C17 C18 C21 -1.6(14) . . . . ?
C16 C19 C20 C21 0.7(14) . . . . ?
C17 C16 C19 C20 0.9(14) . . . . ?
C17 C18 C21 C20 3.0(13) . . . . ?
C17 C18 C21 C22 178.3(9) . . . . ?
C18 C21 C22 C23 -173.4(8) . . . . ?
C19 C16 C17 C18 -0.5(14) . . . . ?
C19 C20 C21 C18 -2.6(12) . . . . ?
C19 C20 C21 C22 -177.6(9) . . . . ?
C20 C21 C22 C23 1.4(14) . . . . ?
C21 C22 C23 C24 179.6(8) . . . . ?
C22 C23 C24 N9 -179.6(8) . . . . ?
C23 C24 N9 N10 179.6(7) . . . . ?
C24 N9 N10 C25 -170.7(7) . . . . ?
C24 N9 N10 C26 11.8(13) . . . . ?
C25 N11 N12 C26 -1.0(8) . . . . ?
C25 N11 N12 Fe2 176.5(5) . . . . ?
N2 C10 N3 N4 2.1(9) . . . . ?
N2 C11 N4 Fe1 177.9(4) . . . . ?
N2 C11 N4 N3 0.5(8) . . . . ?
N3 C10 N2 C11 -1.8(9) . . . . ?
N3 C10 N2 N1 -179.5(7) . . . . ?
N4 C11 N2 C10 0.7(8) . . . . ?
N4 C11 N2 N1 178.8(5) . . . . ?
N10 C25 N11 N12 0.7(9) . . . . ?
N10 C26 N12 Fe2 -176.6(4) . . . . ?
N10 C26 N12 N11 0.9(8) . . . . ?
N11 C25 N10 C26 -0.2(9) . . . . ?
N11 C25 N10 N9 -178.4(7) . . . . ?
N12 C26 N10 C25 -0.4(8) . . . . ?
N12 C26 N10 N9 177.3(7) . . . . ?
C27 C28 O5 C28 0(100) 2_564 . . 2_564 ?

_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_PLAT029_293k                
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.915 Why?  
RESPONSE: The dataset was collected on the beamline equipped with 1-axis. 
goniometer, which allows phi-scans. The orientation of the small-molecule 
crystal did  not allowed to collect 100 % of reflections in this regime, 
especially the low symmetry of crystal.
;
# end Validation Reply Form
