# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2344516'
loop_
_audit_author_name
_audit_author_address
'Nian-Tao Yao'
;LCU
China
;
_audit_update_record             
;
2024-09-14 deposited with the CCDC.	2024-09-18 downloaded from the CCDC.
;
_audit_creation_date             2024-09-14
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H62 Fe2 N14 Pd, C4 N4 Pd, 2(H2 O)'
_chemical_formula_sum            'C64 H66 Fe2 N18 O2 Pd2'
_chemical_formula_weight         1443.84
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.4476(3)
_cell_length_b                   18.2347(8)
_cell_length_c                   18.4506(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.4850(10)
_cell_angle_gamma                90
_cell_volume                     3090.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    250
_cell_measurement_theta_max      27.165
_cell_measurement_theta_min      2.234
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1017 before and 0.0531 after correction.
The Ratio of minimum to maximum transmission is 0.8830.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            57575
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.588
_diffrn_reflns_theta_min         2.270
_diffrn_ambient_temperature      250
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5372
_reflns_number_total             7148
_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       'SAINT V8.40A (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         7148
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.025
_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)+(0.0338P)²+1.8579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0810
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1(H1A,H1B)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
 C22(H22A,H22B), C23(H23A,H23B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C17(H17),
 C18(H18), C19(H19), C20(H20), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29)
;
_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
Pd1 Pd 0.500000 0.500000 0.500000 0.02941(7) Uani 1 2 d S . P . .
Fe1 Fe 0.79741(3) 0.59467(2) 0.31670(2) 0.02742(9) Uani 1 1 d . . . . .
N1 N 0.7101(2) 0.54030(12) 0.39787(12) 0.0370(5) Uani 1 1 d . . . . .
N2 N 0.6677(2) 0.52741(12) 0.22965(11) 0.0322(4) Uani 1 1 d . . . . .
N3 N 0.9893(2) 0.52496(12) 0.33191(12) 0.0354(5) Uani 1 1 d . . . . .
N4 N 0.8911(2) 0.62430(12) 0.21907(11) 0.0346(5) Uani 1 1 d . . . . .
N5 N 0.9120(2) 0.66944(11) 0.40361(11) 0.0317(5) Uani 1 1 d . . . . .
N6 N 0.6449(2) 0.69054(11) 0.31045(11) 0.0300(4) Uani 1 1 d . . . . .
N7 N 0.5216(3) 0.33196(14) 0.46761(15) 0.0526(6) Uani 1 1 d . . . . .
C1 C 0.6371(3) 0.52398(14) 0.43682(14) 0.0336(5) Uani 1 1 d . . . . .
C2 C 0.5559(3) 0.48403(14) 0.23656(16) 0.0378(6) Uani 1 1 d . . . . .
H2 H 0.532750 0.481076 0.283343 0.045 Uiso 1 1 calc R U . . .
C3 C 0.4744(3) 0.44407(16) 0.17877(16) 0.0452(7) Uani 1 1 d . . . . .
H3 H 0.395724 0.415444 0.185567 0.054 Uiso 1 1 calc R U . . .
C4 C 0.5097(3) 0.44664(17) 0.11084(17) 0.0533(8) Uani 1 1 d . . . . .
H4 H 0.455911 0.419661 0.070257 0.064 Uiso 1 1 calc R U . . .
C5 C 0.6253(3) 0.48940(16) 0.10307(15) 0.0471(7) Uani 1 1 d . . . . .
H5 H 0.652426 0.491082 0.057209 0.056 Uiso 1 1 calc R U . . .
C6 C 0.7015(3) 0.52990(15) 0.16298(13) 0.0337(5) Uani 1 1 d . . . . .
C7 C 0.8271(3) 0.57583(18) 0.15488(15) 0.0491(7) Uani 1 1 d . . . . .
H7A H 0.903858 0.543236 0.146071 0.059 Uiso 1 1 calc R U . . .
H7B H 0.795779 0.606558 0.110453 0.059 Uiso 1 1 calc R U . . .
C8 C 1.0206(3) 0.46727(16) 0.37728(15) 0.0428(6) Uani 1 1 d . . . . .
H8 H 0.957909 0.455819 0.408413 0.051 Uiso 1 1 calc R U . . .
C9 C 1.1415(3) 0.42365(17) 0.38041(18) 0.0544(8) Uani 1 1 d . . . . .
H9 H 1.161588 0.383780 0.413517 0.065 Uiso 1 1 calc R U . . .
C10 C 1.2319(3) 0.4399(2) 0.3339(2) 0.0606(9) Uani 1 1 d . . . . .
H10 H 1.314153 0.410788 0.334332 0.073 Uiso 1 1 calc R U . . .
C11 C 1.2010(3) 0.49877(19) 0.28734(19) 0.0539(8) Uani 1 1 d . . . . .
H11 H 1.261250 0.510278 0.254942 0.065 Uiso 1 1 calc R U . . .
C12 C 1.0804(3) 0.54134(16) 0.28816(14) 0.0383(6) Uani 1 1 d . . . . .
C13 C 1.0493(3) 0.61056(17) 0.24368(16) 0.0442(7) Uani 1 1 d . . . . .
H13A H 1.095698 0.651916 0.274033 0.053 Uiso 1 1 calc R U . . .
H13B H 1.091053 0.607034 0.199925 0.053 Uiso 1 1 calc R U . . .
C14 C 0.8675(3) 0.70268(16) 0.19756(16) 0.0484(7) Uani 1 1 d . . . . .
H14A H 0.892145 0.710004 0.149342 0.058 Uiso 1 1 calc R U . . .
H14B H 0.934202 0.732760 0.234407 0.058 Uiso 1 1 calc R U . . .
C15 C 0.7138(3) 0.72930(16) 0.19184(15) 0.0472(7) Uani 1 1 d . . . . .
H15A H 0.645859 0.690140 0.170298 0.057 Uiso 1 1 calc R U . . .
H15B H 0.694982 0.771165 0.157636 0.057 Uiso 1 1 calc R U . . .
C16 C 0.6834(3) 0.75211(14) 0.26572(14) 0.0368(6) Uani 1 1 d . . . . .
H16A H 0.769753 0.776956 0.295259 0.044 Uiso 1 1 calc R U . . .
H16B H 0.603327 0.787614 0.256166 0.044 Uiso 1 1 calc R U . . .
C17 C 1.0532(3) 0.66745(16) 0.43986(14) 0.0403(6) Uani 1 1 d . . . . .
H17 H 1.115030 0.634267 0.423350 0.048 Uiso 1 1 calc R U . . .
C18 C 1.1109(3) 0.71123(17) 0.49941(14) 0.0448(7) Uani 1 1 d . . . . .
H18 H 1.210070 0.707959 0.523419 0.054 Uiso 1 1 calc R U . . .
C19 C 1.0216(3) 0.76006(17) 0.52354(15) 0.0452(7) Uani 1 1 d . . . . .
H19 H 1.058753 0.790942 0.564336 0.054 Uiso 1 1 calc R U . . .
C20 C 0.8763(3) 0.76338(15) 0.48723(14) 0.0394(6) Uani 1 1 d . . . . .
H20 H 0.813227 0.796582 0.502809 0.047 Uiso 1 1 calc R U . . .
C21 C 0.8252(3) 0.71706(14) 0.42761(13) 0.0310(5) Uani 1 1 d . . . . .
C22 C 0.6665(3) 0.71627(14) 0.38859(13) 0.0332(5) Uani 1 1 d . . . . .
H22A H 0.613638 0.683892 0.415530 0.040 Uiso 1 1 calc R U . . .
H22B H 0.626383 0.765804 0.388915 0.040 Uiso 1 1 calc R U . . .
C23 C 0.4893(3) 0.66684(14) 0.28134(14) 0.0355(6) Uani 1 1 d . . . . .
H23A H 0.468086 0.627287 0.313187 0.043 Uiso 1 1 calc R U . . .
H23B H 0.479246 0.646575 0.231199 0.043 Uiso 1 1 calc R U . . .
C24 C 0.3764(3) 0.72654(14) 0.27760(14) 0.0354(6) Uani 1 1 d . . . . .
C25 C 0.3234(3) 0.74535(15) 0.33930(15) 0.0390(6) Uani 1 1 d . . . . .
H25 H 0.357015 0.720089 0.384442 0.047 Uiso 1 1 calc R U . . .
C26 C 0.2217(3) 0.80076(16) 0.33521(16) 0.0441(7) Uani 1 1 d . . . . .
H26 H 0.187621 0.813182 0.377580 0.053 Uiso 1 1 calc R U . . .
C27 C 0.1702(3) 0.83788(17) 0.26900(17) 0.0474(7) Uani 1 1 d . . . . .
H27 H 0.101301 0.875618 0.266074 0.057 Uiso 1 1 calc R U . . .
C28 C 0.2209(3) 0.81895(18) 0.20741(17) 0.0530(8) Uani 1 1 d . . . . .
H28 H 0.185800 0.843827 0.162155 0.064 Uiso 1 1 calc R U . . .
C29 C 0.3227(3) 0.76381(17) 0.21128(15) 0.0455(7) Uani 1 1 d . . . . .
H29 H 0.355926 0.751425 0.168642 0.055 Uiso 1 1 calc R U . . .
C30 C 0.5172(3) 0.39310(16) 0.47978(14) 0.0367(6) Uani 1 1 d . . . . .
Pd2 Pd 1.000000 0.000000 0.500000 0.04127(9) Uani 1 2 d S . P . .
N8 N 0.7324(3) 0.09937(17) 0.4278(2) 0.0802(10) Uani 1 1 d . . . . .
N9 N 1.0941(3) 0.10522(16) 0.63742(15) 0.0620(7) Uani 1 1 d . . . . .
C31 C 0.8298(4) 0.06373(18) 0.45424(19) 0.0544(8) Uani 1 1 d . . . . .
C32 C 1.0590(3) 0.06751(17) 0.58695(16) 0.0466(7) Uani 1 1 d . . . . .
O1 O 0.4776(3) 0.16988(14) 0.47044(15) 0.0693(7) Uani 1 1 d G . . . .
H1A H 0.495258 0.216147 0.470202 0.104 Uiso 1 1 d G U . . .
H1B H 0.547391 0.149834 0.454842 0.104 Uiso 1 1 d G 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
Pd1 C1 1.983(2) 3_666 ?
Pd1 C1 1.983(2) . ?
Pd1 C30 1.998(3) . ?
Pd1 C30 1.998(3) 3_666 ?
Fe1 N1 2.117(2) . ?
Fe1 N2 2.161(2) . ?
Fe1 N3 2.178(2) . ?
Fe1 N4 2.2500(19) . ?
Fe1 N5 2.189(2) . ?
Fe1 N6 2.251(2) . ?
N1 C1 1.145(3) . ?
N2 C2 1.349(3) . ?
N2 C6 1.342(3) . ?
N3 C8 1.334(4) . ?
N3 C12 1.344(3) . ?
N4 C7 1.488(3) . ?
N4 C13 1.479(3) . ?
N4 C14 1.486(4) . ?
N5 C17 1.346(3) . ?
N5 C21 1.338(3) . ?
N6 C16 1.488(3) . ?
N6 C22 1.484(3) . ?
N6 C23 1.506(3) . ?
N7 C30 1.140(3) . ?
C2 H2 0.9400 . ?
C2 C3 1.371(4) . ?
C3 H3 0.9400 . ?
C3 C4 1.371(4) . ?
C4 H4 0.9400 . ?
C4 C5 1.376(4) . ?
C5 H5 0.9400 . ?
C5 C6 1.384(4) . ?
C6 C7 1.488(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 H8 0.9400 . ?
C8 C9 1.382(4) . ?
C9 H9 0.9400 . ?
C9 C10 1.376(5) . ?
C10 H10 0.9400 . ?
C10 C11 1.363(5) . ?
C11 H11 0.9400 . ?
C11 C12 1.382(4) . ?
C12 C13 1.497(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 C15 1.511(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 C16 1.515(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 H17 0.9400 . ?
C17 C18 1.365(4) . ?
C18 H18 0.9400 . ?
C18 C19 1.371(4) . ?
C19 H19 0.9400 . ?
C19 C20 1.381(4) . ?
C20 H20 0.9400 . ?
C20 C21 1.382(3) . ?
C21 C22 1.504(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 C24 1.514(3) . ?
C24 C25 1.389(4) . ?
C24 C29 1.388(4) . ?
C25 H25 0.9400 . ?
C25 C26 1.384(4) . ?
C26 H26 0.9400 . ?
C26 C27 1.382(4) . ?
C27 H27 0.9400 . ?
C27 C28 1.376(4) . ?
C28 H28 0.9400 . ?
C28 C29 1.382(4) . ?
C29 H29 0.9400 . ?
Pd2 C31 2.004(4) 3_756 ?
Pd2 C31 2.004(4) . ?
Pd2 C32 1.996(3) 3_756 ?
Pd2 C32 1.996(3) . ?
N8 C31 1.140(4) . ?
N9 C32 1.143(4) . ?
O1 H1A 0.8602 . ?
O1 H1B 0.8599 . ?

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
C1 Pd1 C1 180.00(10) 3_666 . ?
C1 Pd1 C30 89.27(10) . 3_666 ?
C1 Pd1 C30 90.73(10) 3_666 3_666 ?
C1 Pd1 C30 89.27(10) 3_666 . ?
C1 Pd1 C30 90.73(10) . . ?
C30 Pd1 C30 180.0 . 3_666 ?
N1 Fe1 N2 90.74(8) . . ?
N1 Fe1 N3 94.91(8) . . ?
N1 Fe1 N4 165.82(8) . . ?
N1 Fe1 N5 88.92(8) . . ?
N1 Fe1 N6 92.84(8) . . ?
N2 Fe1 N3 94.32(8) . . ?
N2 Fe1 N4 78.58(8) . . ?
N2 Fe1 N5 174.84(8) . . ?
N2 Fe1 N6 99.05(7) . . ?
N3 Fe1 N4 76.85(8) . . ?
N3 Fe1 N5 90.84(8) . . ?
N3 Fe1 N6 164.45(8) . . ?
N4 Fe1 N6 97.99(8) . . ?
N5 Fe1 N4 102.56(8) . . ?
N5 Fe1 N6 75.82(7) . . ?
C1 N1 Fe1 163.0(2) . . ?
C2 N2 Fe1 125.69(17) . . ?
C6 N2 Fe1 116.56(16) . . ?
C6 N2 C2 117.7(2) . . ?
C8 N3 Fe1 126.68(18) . . ?
C8 N3 C12 118.2(2) . . ?
C12 N3 Fe1 115.05(18) . . ?
C7 N4 Fe1 109.39(15) . . ?
C13 N4 Fe1 105.75(15) . . ?
C13 N4 C7 109.7(2) . . ?
C13 N4 C14 108.8(2) . . ?
C14 N4 Fe1 112.48(15) . . ?
C14 N4 C7 110.5(2) . . ?
C17 N5 Fe1 127.62(18) . . ?
C21 N5 Fe1 114.20(15) . . ?
C21 N5 C17 117.8(2) . . ?
C16 N6 Fe1 112.21(15) . . ?
C16 N6 C23 111.30(19) . . ?
C22 N6 Fe1 104.74(14) . . ?
C22 N6 C16 107.72(19) . . ?
C22 N6 C23 109.78(18) . . ?
C23 N6 Fe1 110.81(14) . . ?
N1 C1 Pd1 176.0(2) . . ?
N2 C2 H2 118.4 . . ?
N2 C2 C3 123.3(3) . . ?
C3 C2 H2 118.4 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.7(3) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.9(3) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(3) . . ?
C6 C5 H5 120.1 . . ?
N2 C6 C5 121.6(2) . . ?
N2 C6 C7 118.5(2) . . ?
C5 C6 C7 119.9(2) . . ?
N4 C7 C6 116.1(2) . . ?
N4 C7 H7A 108.3 . . ?
N4 C7 H7B 108.3 . . ?
C6 C7 H7A 108.3 . . ?
C6 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
N3 C8 H8 118.6 . . ?
N3 C8 C9 122.7(3) . . ?
C9 C8 H8 118.6 . . ?
C8 C9 H9 120.8 . . ?
C10 C9 C8 118.5(3) . . ?
C10 C9 H9 120.8 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.4(3) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.4(3) . . ?
C12 C11 H11 120.3 . . ?
N3 C12 C11 121.8(3) . . ?
N3 C12 C13 116.4(2) . . ?
C11 C12 C13 121.7(3) . . ?
N4 C13 C12 111.5(2) . . ?
N4 C13 H13A 109.3 . . ?
N4 C13 H13B 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
N4 C14 H14A 108.7 . . ?
N4 C14 H14B 108.7 . . ?
N4 C14 C15 114.2(2) . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
C14 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
C14 C15 C16 113.9(2) . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
N6 C16 C15 114.4(2) . . ?
N6 C16 H16A 108.6 . . ?
N6 C16 H16B 108.6 . . ?
C15 C16 H16A 108.6 . . ?
C15 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
N5 C17 H17 118.4 . . ?
N5 C17 C18 123.2(3) . . ?
C18 C17 H17 118.4 . . ?
C17 C18 H18 120.6 . . ?
C17 C18 C19 118.7(2) . . ?
C19 C18 H18 120.6 . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.2(3) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 120.6 . . ?
C19 C20 C21 118.9(3) . . ?
C21 C20 H20 120.6 . . ?
N5 C21 C20 122.2(2) . . ?
N5 C21 C22 117.0(2) . . ?
C20 C21 C22 120.7(2) . . ?
N6 C22 C21 111.32(19) . . ?
N6 C22 H22A 109.4 . . ?
N6 C22 H22B 109.4 . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
N6 C23 H23A 108.4 . . ?
N6 C23 H23B 108.4 . . ?
N6 C23 C24 115.4(2) . . ?
H23A C23 H23B 107.5 . . ?
C24 C23 H23A 108.4 . . ?
C24 C23 H23B 108.4 . . ?
C25 C24 C23 121.7(2) . . ?
C29 C24 C23 120.0(2) . . ?
C29 C24 C25 118.3(2) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 120.9(3) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(3) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.2(3) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.8(3) . . ?
C29 C28 H28 119.6 . . ?
C24 C29 H29 119.7 . . ?
C28 C29 C24 120.6(3) . . ?
C28 C29 H29 119.7 . . ?
N7 C30 Pd1 177.5(2) . . ?
C31 Pd2 C31 180.0 . 3_756 ?
C32 Pd2 C31 91.57(13) 3_756 3_756 ?
C32 Pd2 C31 88.43(13) . 3_756 ?
C32 Pd2 C31 88.43(13) 3_756 . ?
C32 Pd2 C31 91.56(13) . . ?
C32 Pd2 C32 180.00(17) 3_756 . ?
N8 C31 Pd2 179.3(3) . . ?
N9 C32 Pd2 178.9(3) . . ?
H1A O1 H1B 104.5 . . ?

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
Fe1 N2 C2 C3 178.0(2) . . . . ?
Fe1 N2 C6 C5 -179.7(2) . . . . ?
Fe1 N2 C6 C7 2.2(3) . . . . ?
Fe1 N3 C8 C9 176.4(2) . . . . ?
Fe1 N3 C12 C11 -175.1(2) . . . . ?
Fe1 N3 C12 C13 8.4(3) . . . . ?
Fe1 N4 C7 C6 10.5(3) . . . . ?
Fe1 N4 C13 C12 40.9(2) . . . . ?
Fe1 N4 C14 C15 -47.1(3) . . . . ?
Fe1 N5 C17 C18 -172.0(2) . . . . ?
Fe1 N5 C21 C20 173.44(19) . . . . ?
Fe1 N5 C21 C22 -4.3(3) . . . . ?
Fe1 N6 C16 C15 46.8(2) . . . . ?
Fe1 N6 C22 C21 42.5(2) . . . . ?
Fe1 N6 C23 C24 177.73(17) . . . . ?
N2 C2 C3 C4 1.6(4) . . . . ?
N2 C6 C7 N4 -9.0(4) . . . . ?
N3 C8 C9 C10 -1.0(4) . . . . ?
N3 C12 C13 N4 -34.8(3) . . . . ?
N4 C14 C15 C16 83.5(3) . . . . ?
N5 C17 C18 C19 -0.4(4) . . . . ?
N5 C21 C22 N6 -27.5(3) . . . . ?
N6 C23 C24 C25 -84.1(3) . . . . ?
N6 C23 C24 C29 96.2(3) . . . . ?
C2 N2 C6 C5 -0.2(4) . . . . ?
C2 N2 C6 C7 -178.3(2) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C3 C4 C5 C6 -1.3(5) . . . . ?
C4 C5 C6 N2 1.5(4) . . . . ?
C4 C5 C6 C7 179.6(3) . . . . ?
C5 C6 C7 N4 172.9(3) . . . . ?
C6 N2 C2 C3 -1.4(4) . . . . ?
C7 N4 C13 C12 -77.0(3) . . . . ?
C7 N4 C14 C15 75.5(3) . . . . ?
C8 N3 C12 C11 2.3(4) . . . . ?
C8 N3 C12 C13 -174.2(2) . . . . ?
C8 C9 C10 C11 0.9(5) . . . . ?
C9 C10 C11 C12 0.6(5) . . . . ?
C10 C11 C12 N3 -2.3(4) . . . . ?
C10 C11 C12 C13 174.0(3) . . . . ?
C11 C12 C13 N4 148.7(3) . . . . ?
C12 N3 C8 C9 -0.7(4) . . . . ?
C13 N4 C7 C6 126.1(3) . . . . ?
C13 N4 C14 C15 -163.9(2) . . . . ?
C14 N4 C7 C6 -113.9(3) . . . . ?
C14 N4 C13 C12 161.9(2) . . . . ?
C14 C15 C16 N6 -83.5(3) . . . . ?
C16 N6 C22 C21 -77.1(2) . . . . ?
C16 N6 C23 C24 -56.7(3) . . . . ?
C17 N5 C21 C20 0.3(4) . . . . ?
C17 N5 C21 C22 -177.4(2) . . . . ?
C17 C18 C19 C20 0.2(4) . . . . ?
C18 C19 C20 C21 0.2(4) . . . . ?
C19 C20 C21 N5 -0.4(4) . . . . ?
C19 C20 C21 C22 177.2(2) . . . . ?
C20 C21 C22 N6 154.7(2) . . . . ?
C21 N5 C17 C18 0.1(4) . . . . ?
C22 N6 C16 C15 161.6(2) . . . . ?
C22 N6 C23 C24 62.5(3) . . . . ?
C23 N6 C16 C15 -78.0(3) . . . . ?
C23 N6 C22 C21 161.5(2) . . . . ?
C23 C24 C25 C26 179.1(2) . . . . ?
C23 C24 C29 C28 -179.3(3) . . . . ?
C24 C25 C26 C27 0.6(4) . . . . ?
C25 C24 C29 C28 1.0(4) . . . . ?
C25 C26 C27 C28 0.1(4) . . . . ?
C26 C27 C28 C29 -0.3(5) . . . . ?
C27 C28 C29 C24 -0.2(5) . . . . ?
C29 C24 C25 C26 -1.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2344517'
loop_
_audit_author_name
_audit_author_address
'Nian-Tao Yao'
;LCU
China
;
_audit_update_record             
;
2024-09-14 deposited with the CCDC.	2024-09-18 downloaded from the CCDC.
;
_audit_creation_date             2024-08-13
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H62 Fe2 N14 Pd, C4 N4 Pd, 2(H2 O)'
_chemical_formula_sum            'C64 H66 Fe2 N18 O2 Pd2'
_chemical_formula_weight         1443.84
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.3591(2)
_cell_length_b                   18.1555(5)
_cell_length_c                   17.8670(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.7750(10)
_cell_angle_gamma                90
_cell_volume                     2972.06(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8770
_cell_measurement_temperature    70
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      2.490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.137
_exptl_absorpt_correction_T_max  0.2622
_exptl_absorpt_correction_T_min  0.2089
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0663 before and 0.0473 after correction. The Ratio of minimum to maximum transmission is 0.7967. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22320
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.896
_diffrn_reflns_theta_min         2.329
_diffrn_ambient_temperature      70
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5485
_reflns_number_total             7047
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         7047
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.020
_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)+(0.0293P)²+2.4160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0773
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1(H1a,H1b)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C13(H13a,H13b), C14(H14a,H14b), C15(H15a,H15b), C16(H16a,H16b),
 C22(H22a,H22b), C23(H23a,H23b)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C17(H17),
 C18(H18), C19(H19), C20(H20), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29)
;
_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
Pd1 Pd 0.500000 0.500000 0.500000 0.01130(7) Uani 1 2 d S . P . .
Fe1 Fe 0.79348(4) 0.59972(2) 0.31587(2) 0.01122(8) Uani 1 1 d . . . . .
N1 N 0.7054(2) 0.55823(11) 0.39507(11) 0.0126(4) Uani 1 1 d . . . . .
N2 N 0.6714(2) 0.53343(12) 0.23847(11) 0.0129(4) Uani 1 1 d . . . . .
N3 N 0.9564(2) 0.52828(12) 0.33318(11) 0.0143(4) Uani 1 1 d . . . . .
N4 N 0.8878(2) 0.62880(12) 0.22436(12) 0.0148(4) Uani 1 1 d . . . . .
N5 N 0.9026(2) 0.66795(12) 0.39590(11) 0.0127(4) Uani 1 1 d . . . . .
N6 N 0.6417(2) 0.68837(11) 0.30597(11) 0.0122(4) Uani 1 1 d . . . . .
N7 N 0.5348(2) 0.33242(13) 0.46182(12) 0.0193(5) Uani 1 1 d . . . . .
C1 C 0.6389(3) 0.53418(14) 0.43687(13) 0.0143(5) Uani 1 1 d . . . . .
C2 C 0.5612(3) 0.48918(14) 0.24919(14) 0.0149(5) Uani 1 1 d . . . . .
H2 H 0.539550 0.486793 0.298824 0.018 Uiso 1 1 calc R U . . .
C3 C 0.4782(3) 0.44716(14) 0.19170(14) 0.0176(5) Uani 1 1 d . . . . .
H3 H 0.400419 0.417600 0.201682 0.021 Uiso 1 1 calc R U . . .
C4 C 0.5102(3) 0.44884(15) 0.11932(15) 0.0201(6) Uani 1 1 d . . . . .
H4 H 0.455275 0.420550 0.078707 0.024 Uiso 1 1 calc R U . . .
C5 C 0.6237(3) 0.49259(14) 0.10797(14) 0.0183(6) Uani 1 1 d . . . . .
H5 H 0.648964 0.494140 0.059126 0.022 Uiso 1 1 calc R U . . .
C6 C 0.7019(3) 0.53468(14) 0.16773(13) 0.0144(5) Uani 1 1 d . . . . .
C7 C 0.8258(3) 0.58078(15) 0.15674(14) 0.0182(6) Uani 1 1 d . . . . .
H7A H 0.793331 0.612582 0.111446 0.022 Uiso 1 1 calc R U . . .
H7B H 0.904102 0.548321 0.145918 0.022 Uiso 1 1 calc R U . . .
C8 C 0.9742(3) 0.47056(15) 0.38167(14) 0.0167(5) Uani 1 1 d . . . . .
H8 H 0.899871 0.460324 0.409283 0.020 Uiso 1 1 calc R U . . .
C9 C 1.0959(3) 0.42564(15) 0.39294(15) 0.0216(6) Uani 1 1 d . . . . .
H9 H 1.105893 0.386175 0.428541 0.026 Uiso 1 1 calc R U . . .
C10 C 1.2032(3) 0.43911(16) 0.35148(16) 0.0240(6) Uani 1 1 d . . . . .
H10 H 1.287028 0.408451 0.357480 0.029 Uiso 1 1 calc R U . . .
C11 C 1.1863(3) 0.49769(15) 0.30138(16) 0.0214(6) Uani 1 1 d . . . . .
H11 H 1.257855 0.507603 0.271891 0.026 Uiso 1 1 calc R U . . .
C12 C 1.0637(3) 0.54198(15) 0.29453(14) 0.0162(5) Uani 1 1 d . . . . .
C13 C 1.0457(3) 0.61130(15) 0.24903(14) 0.0179(6) Uani 1 1 d . . . . .
H13A H 1.096179 0.652207 0.280368 0.022 Uiso 1 1 calc R U . . .
H13B H 1.090109 0.605464 0.203604 0.022 Uiso 1 1 calc R U . . .
C14 C 0.8756(3) 0.70724(15) 0.20002(14) 0.0175(5) Uani 1 1 d . . . . .
H14A H 0.912691 0.712754 0.152258 0.021 Uiso 1 1 calc R U . . .
H14B H 0.937097 0.737887 0.239842 0.021 Uiso 1 1 calc R U . . .
C15 C 0.7196(3) 0.73450(15) 0.18681(14) 0.0189(6) Uani 1 1 d . . . . .
H15A H 0.709078 0.778590 0.153532 0.023 Uiso 1 1 calc R U . . .
H15B H 0.653391 0.695878 0.160316 0.023 Uiso 1 1 calc R U . . .
C16 C 0.6768(3) 0.75368(14) 0.26165(14) 0.0158(5) Uani 1 1 d . . . . .
H16A H 0.757784 0.781430 0.293786 0.019 Uiso 1 1 calc R U . . .
H16B H 0.590611 0.786518 0.250959 0.019 Uiso 1 1 calc R U . . .
C17 C 1.0452(3) 0.66553(14) 0.43116(14) 0.0147(5) Uani 1 1 d . . . . .
H17 H 1.106736 0.630432 0.414112 0.018 Uiso 1 1 calc R U . . .
C18 C 1.1051(3) 0.71171(15) 0.49071(13) 0.0156(5) Uani 1 1 d . . . . .
H18 H 1.205963 0.708725 0.513399 0.019 Uiso 1 1 calc R U . . .
C19 C 1.0163(3) 0.76242(15) 0.51696(14) 0.0166(5) Uani 1 1 d . . . . .
H19 H 1.055305 0.794931 0.557680 0.020 Uiso 1 1 calc R U . . .
C20 C 0.8702(3) 0.76486(14) 0.48291(13) 0.0153(5) Uani 1 1 d . . . . .
H20 H 0.806927 0.798922 0.500132 0.018 Uiso 1 1 calc R U . . .
C21 C 0.8167(3) 0.71702(14) 0.42321(13) 0.0130(5) Uani 1 1 d . . . . .
C22 C 0.6577(3) 0.71555(14) 0.38635(13) 0.0140(5) Uani 1 1 d . . . . .
H22A H 0.604569 0.682580 0.415369 0.017 Uiso 1 1 calc R U . . .
H22B H 0.615915 0.765632 0.386351 0.017 Uiso 1 1 calc R U . . .
C23 C 0.4863(3) 0.66394(14) 0.27659(14) 0.0148(5) Uani 1 1 d . . . . .
H23A H 0.463720 0.623706 0.309737 0.018 Uiso 1 1 calc R U . . .
H23B H 0.478633 0.643444 0.224573 0.018 Uiso 1 1 calc R U . . .
C24 C 0.3723(3) 0.72371(14) 0.27329(14) 0.0140(5) Uani 1 1 d . . . . .
C25 C 0.3204(3) 0.74558(14) 0.33796(14) 0.0154(5) Uani 1 1 d . . . . .
H25 H 0.354053 0.721059 0.385238 0.018 Uiso 1 1 calc R U . . .
C26 C 0.2202(3) 0.80262(15) 0.33398(14) 0.0161(5) Uani 1 1 d . . . . .
H26 H 0.186646 0.817053 0.378502 0.019 Uiso 1 1 calc R U . . .
C27 C 0.1691(3) 0.83860(15) 0.26525(15) 0.0177(5) Uani 1 1 d . . . . .
H27 H 0.101342 0.877957 0.262519 0.021 Uiso 1 1 calc R U . . .
C28 C 0.2183(3) 0.81636(15) 0.20030(14) 0.0180(6) Uani 1 1 d . . . . .
H28 H 0.183309 0.840470 0.152908 0.022 Uiso 1 1 calc R U . . .
C29 C 0.3176(3) 0.75943(15) 0.20435(14) 0.0169(5) Uani 1 1 d . . . . .
H29 H 0.349116 0.744409 0.159420 0.020 Uiso 1 1 calc R U . . .
C30 C 0.5271(3) 0.39418(15) 0.47506(14) 0.0156(5) Uani 1 1 d . . . . .
Pd2 Pd 1.000000 0.000000 0.500000 0.01523(7) Uani 1 2 d S . P . .
N8 N 0.7274(3) 0.10049(14) 0.43607(14) 0.0284(6) Uani 1 1 d . . . . .
N9 N 1.1022(2) 0.10157(13) 0.64438(13) 0.0227(5) Uani 1 1 d . . . . .
C31 C 0.8271(3) 0.06424(15) 0.45938(15) 0.0210(6) Uani 1 1 d . . . . .
C32 C 1.0632(3) 0.06527(15) 0.59129(15) 0.0177(5) Uani 1 1 d . . . . .
O1 O 0.4713(2) 0.17154(11) 0.47634(11) 0.0236(4) Uani 1 1 d G . . . .
H1A H 0.541956 0.149535 0.460213 0.035 Uiso 1 1 d G U . . .
H1B H 0.490449 0.218236 0.473661 0.035 Uiso 1 1 d G 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
Pd1 C1 1.986(3) . ?
Pd1 C1 1.986(3) 3_666 ?
Pd1 C30 2.000(3) 3_666 ?
Pd1 C30 2.000(3) . ?
Fe1 N1 1.930(2) . ?
Fe1 N2 2.005(2) . ?
Fe1 N3 1.978(2) . ?
Fe1 N4 2.078(2) . ?
Fe1 N5 2.007(2) . ?
Fe1 N6 2.130(2) . ?
N1 C1 1.152(3) . ?
N2 C2 1.352(3) . ?
N2 C6 1.352(3) . ?
N3 C8 1.348(3) . ?
N3 C12 1.353(3) . ?
N4 C7 1.507(3) . ?
N4 C13 1.488(3) . ?
N4 C14 1.487(3) . ?
N5 C17 1.355(3) . ?
N5 C21 1.356(3) . ?
N6 C16 1.499(3) . ?
N6 C22 1.497(3) . ?
N6 C23 1.509(3) . ?
N7 C30 1.151(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(3) . ?
C6 C7 1.475(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8 0.9500 . ?
C8 C9 1.382(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(4) . ?
C12 C13 1.489(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.513(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.513(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17 0.9500 . ?
C17 C18 1.381(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(3) . ?
C21 C22 1.500(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.514(3) . ?
C24 C25 1.399(3) . ?
C24 C29 1.394(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.393(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.382(4) . ?
C29 H29 0.9500 . ?
Pd2 C31 2.006(3) . ?
Pd2 C31 2.006(3) 3_756 ?
Pd2 C32 2.005(3) . ?
Pd2 C32 2.005(3) 3_756 ?
N8 C31 1.149(4) . ?
N9 C32 1.151(3) . ?
O1 H1A 0.8701 . ?
O1 H1B 0.8698 . ?

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
C1 Pd1 C1 180.0 . 3_666 ?
C1 Pd1 C30 92.64(10) 3_666 3_666 ?
C1 Pd1 C30 87.36(10) 3_666 . ?
C1 Pd1 C30 87.36(10) . 3_666 ?
C1 Pd1 C30 92.64(10) . . ?
C30 Pd1 C30 180.0 3_666 . ?
N1 Fe1 N2 90.16(8) . . ?
N1 Fe1 N3 93.47(9) . . ?
N1 Fe1 N4 171.61(9) . . ?
N1 Fe1 N5 87.14(8) . . ?
N1 Fe1 N6 88.76(8) . . ?
N2 Fe1 N4 83.31(8) . . ?
N2 Fe1 N5 175.92(8) . . ?
N2 Fe1 N6 96.88(8) . . ?
N3 Fe1 N2 91.54(8) . . ?
N3 Fe1 N4 81.49(9) . . ?
N3 Fe1 N5 91.67(8) . . ?
N3 Fe1 N6 171.28(8) . . ?
N4 Fe1 N6 97.22(8) . . ?
N5 Fe1 N4 99.65(8) . . ?
N5 Fe1 N6 80.02(8) . . ?
C1 N1 Fe1 172.7(2) . . ?
C2 N2 Fe1 127.08(17) . . ?
C2 N2 C6 117.1(2) . . ?
C6 N2 Fe1 115.80(17) . . ?
C8 N3 Fe1 126.91(18) . . ?
C8 N3 C12 117.6(2) . . ?
C12 N3 Fe1 115.38(17) . . ?
C7 N4 Fe1 109.15(15) . . ?
C13 N4 Fe1 105.57(15) . . ?
C13 N4 C7 108.1(2) . . ?
C14 N4 Fe1 116.99(16) . . ?
C14 N4 C7 109.01(19) . . ?
C14 N4 C13 107.7(2) . . ?
C17 N5 Fe1 128.40(18) . . ?
C17 N5 C21 117.0(2) . . ?
C21 N5 Fe1 114.14(16) . . ?
C16 N6 Fe1 115.30(15) . . ?
C16 N6 C23 110.39(18) . . ?
C22 N6 Fe1 103.58(14) . . ?
C22 N6 C16 104.85(19) . . ?
C22 N6 C23 109.35(19) . . ?
C23 N6 Fe1 112.70(15) . . ?
N1 C1 Pd1 171.9(2) . . ?
N2 C2 H2 118.3 . . ?
N2 C2 C3 123.5(2) . . ?
C3 C2 H2 118.3 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.0(2) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.1(2) . . ?
C5 C4 H4 120.9 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.3(2) . . ?
C6 C5 H5 119.8 . . ?
N2 C6 C5 121.9(2) . . ?
N2 C6 C7 117.1(2) . . ?
C5 C6 C7 120.9(2) . . ?
N4 C7 H7A 108.8 . . ?
N4 C7 H7B 108.8 . . ?
C6 C7 N4 114.0(2) . . ?
C6 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
N3 C8 H8 118.6 . . ?
N3 C8 C9 122.9(3) . . ?
C9 C8 H8 118.6 . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 118.9(3) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 118.9(3) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.2(3) . . ?
C12 C11 H11 120.4 . . ?
N3 C12 C11 122.4(2) . . ?
N3 C12 C13 114.9(2) . . ?
C11 C12 C13 122.5(2) . . ?
N4 C13 C12 109.7(2) . . ?
N4 C13 H13A 109.7 . . ?
N4 C13 H13B 109.7 . . ?
C12 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
N4 C14 H14A 109.2 . . ?
N4 C14 H14B 109.2 . . ?
N4 C14 C15 111.9(2) . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 C14 111.0(2) . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
N6 C16 C15 114.3(2) . . ?
N6 C16 H16A 108.7 . . ?
N6 C16 H16B 108.7 . . ?
C15 C16 H16A 108.7 . . ?
C15 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
N5 C17 H17 118.5 . . ?
N5 C17 C18 123.0(2) . . ?
C18 C17 H17 118.5 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.2(2) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 H19 120.6 . . ?
C20 C19 C18 118.8(2) . . ?
C20 C19 H19 120.6 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.3(2) . . ?
C21 C20 H20 120.4 . . ?
N5 C21 C20 122.7(2) . . ?
N5 C21 C22 116.0(2) . . ?
C20 C21 C22 121.3(2) . . ?
N6 C22 C21 108.9(2) . . ?
N6 C22 H22A 109.9 . . ?
N6 C22 H22B 109.9 . . ?
C21 C22 H22A 109.9 . . ?
C21 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
N6 C23 H23A 108.5 . . ?
N6 C23 H23B 108.5 . . ?
N6 C23 C24 115.1(2) . . ?
H23A C23 H23B 107.5 . . ?
C24 C23 H23A 108.5 . . ?
C24 C23 H23B 108.5 . . ?
C25 C24 C23 122.1(2) . . ?
C29 C24 C23 119.8(2) . . ?
C29 C24 C25 118.1(2) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 120.9(2) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.3(2) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.2(2) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(2) . . ?
C29 C28 H28 119.8 . . ?
C24 C29 H29 119.5 . . ?
C28 C29 C24 121.1(2) . . ?
C28 C29 H29 119.5 . . ?
N7 C30 Pd1 175.9(2) . . ?
C31 Pd2 C31 180.0 3_756 . ?
C32 Pd2 C31 91.89(11) . . ?
C32 Pd2 C31 88.10(11) 3_756 . ?
C32 Pd2 C31 88.11(11) . 3_756 ?
C32 Pd2 C31 91.90(11) 3_756 3_756 ?
C32 Pd2 C32 180.0 . 3_756 ?
N8 C31 Pd2 179.4(3) . . ?
N9 C32 Pd2 178.4(2) . . ?
H1A O1 H1B 104.5 . . ?

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
Fe1 N2 C2 C3 177.32(19) . . . . ?
Fe1 N2 C6 C5 -178.63(19) . . . . ?
Fe1 N2 C6 C7 3.5(3) . . . . ?
Fe1 N3 C8 C9 -176.52(19) . . . . ?
Fe1 N3 C12 C11 179.03(19) . . . . ?
Fe1 N3 C12 C13 3.6(3) . . . . ?
Fe1 N4 C7 C6 8.7(3) . . . . ?
Fe1 N4 C13 C12 37.9(2) . . . . ?
Fe1 N4 C14 C15 -51.5(2) . . . . ?
Fe1 N5 C17 C18 -173.76(18) . . . . ?
Fe1 N5 C21 C20 174.83(19) . . . . ?
Fe1 N5 C21 C22 -3.6(3) . . . . ?
Fe1 N6 C16 C15 46.4(2) . . . . ?
Fe1 N6 C22 C21 42.0(2) . . . . ?
Fe1 N6 C23 C24 176.13(16) . . . . ?
N2 C2 C3 C4 1.3(4) . . . . ?
N2 C6 C7 N4 -8.3(3) . . . . ?
N3 C8 C9 C10 -1.6(4) . . . . ?
N3 C12 C13 N4 -28.9(3) . . . . ?
N4 C14 C15 C16 79.8(3) . . . . ?
N5 C17 C18 C19 1.0(4) . . . . ?
N5 C21 C22 N6 -27.7(3) . . . . ?
N6 C23 C24 C25 -80.7(3) . . . . ?
N6 C23 C24 C29 98.3(3) . . . . ?
C2 N2 C6 C5 0.2(4) . . . . ?
C2 N2 C6 C7 -177.7(2) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C3 C4 C5 C6 -1.0(4) . . . . ?
C4 C5 C6 N2 1.0(4) . . . . ?
C4 C5 C6 C7 178.8(2) . . . . ?
C5 C6 C7 N4 173.8(2) . . . . ?
C6 N2 C2 C3 -1.3(4) . . . . ?
C7 N4 C13 C12 -78.8(2) . . . . ?
C7 N4 C14 C15 72.9(2) . . . . ?
C8 N3 C12 C11 2.2(4) . . . . ?
C8 N3 C12 C13 -173.2(2) . . . . ?
C8 C9 C10 C11 1.2(4) . . . . ?
C9 C10 C11 C12 0.8(4) . . . . ?
C10 C11 C12 N3 -2.6(4) . . . . ?
C10 C11 C12 C13 172.5(2) . . . . ?
C11 C12 C13 N4 155.7(2) . . . . ?
C12 N3 C8 C9 -0.1(4) . . . . ?
C13 N4 C7 C6 123.0(2) . . . . ?
C13 N4 C14 C15 -170.1(2) . . . . ?
C14 N4 C7 C6 -120.2(2) . . . . ?
C14 N4 C13 C12 163.6(2) . . . . ?
C14 C15 C16 N6 -77.8(3) . . . . ?
C16 N6 C22 C21 -79.3(2) . . . . ?
C16 N6 C23 C24 -53.4(3) . . . . ?
C17 N5 C21 C20 2.0(3) . . . . ?
C17 N5 C21 C22 -176.5(2) . . . . ?
C17 C18 C19 C20 0.4(4) . . . . ?
C18 C19 C20 C21 -0.5(4) . . . . ?
C19 C20 C21 N5 -0.8(4) . . . . ?
C19 C20 C21 C22 177.6(2) . . . . ?
C20 C21 C22 N6 153.8(2) . . . . ?
C21 N5 C17 C18 -2.1(4) . . . . ?
C22 N6 C16 C15 159.6(2) . . . . ?
C22 N6 C23 C24 61.5(3) . . . . ?
C23 N6 C16 C15 -82.7(3) . . . . ?
C23 N6 C22 C21 162.3(2) . . . . ?
C23 C24 C25 C26 177.3(2) . . . . ?
C23 C24 C29 C28 -177.2(2) . . . . ?
C24 C25 C26 C27 0.5(4) . . . . ?
C25 C24 C29 C28 2.0(4) . . . . ?
C25 C26 C27 C28 0.6(4) . . . . ?
C26 C27 C28 C29 -0.4(4) . . . . ?
C27 C28 C29 C24 -0.9(4) . . . . ?
C29 C24 C25 C26 -1.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2344518'
loop_
_audit_author_name
_audit_author_address
'Nian-Tao Yao'
;LCU
China
;
_audit_update_record             
;
2024-09-14 deposited with the CCDC.	2024-09-18 downloaded from the CCDC.
;
_audit_creation_date             2024-08-13
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H58 Fe2 N14 Pd, C4 N4 Pd, 2(H2 O)'
_chemical_formula_sum            'C62 H62 Fe2 N18 O2 Pd2'
_chemical_formula_weight         1415.79
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.2363(9)
_cell_length_b                   18.5613(18)
_cell_length_c                   17.5151(18)
_cell_angle_alpha                90
_cell_angle_beta                 100.831(3)
_cell_angle_gamma                90
_cell_volume                     2949.3(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    294.8
_cell_measurement_theta_max      27.34
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.847
_shelx_estimated_absorpt_T_min   0.725
_exptl_absorpt_coefficient_mu    1.144
_exptl_absorpt_correction_T_max  0.4915
_exptl_absorpt_correction_T_min  0.4306
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1261 before and 0.0559 after correction.
The Ratio of minimum to maximum transmission is 0.8761.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1440
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            59692
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.245
_diffrn_ambient_temperature      294.8
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5388
_reflns_number_total             6751
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker SAINT'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         6751
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      1.061
_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)+(0.0264P)²+1.8469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0735
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1(H1a,H1b)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12a,H12b), C18(H18a,H18b), C19(H19a,H19b), C20(H20a,H20b), C21(H21a,
 H21b), C22(H22a,H22b)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C15(H15), C16(H16), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Pd1 Pd 0.500000 0.500000 0.500000 0.03339(7) Uani 1 2 d S . P . .
Fe1 Fe 0.19170(3) 0.59669(2) 0.68163(2) 0.02928(8) Uani 1 1 d . . . . .
N1 N 0.2807(2) 0.54932(10) 0.60482(11) 0.0339(4) Uani 1 1 d . . . . .
N2 N 0.3098(2) 0.54071(11) 0.76750(11) 0.0349(4) Uani 1 1 d . . . . .
N3 N 0.0257(2) 0.53071(10) 0.67934(11) 0.0329(4) Uani 1 1 d . . . . .
N4 N 0.1088(2) 0.64424(11) 0.76648(11) 0.0358(4) Uani 1 1 d . . . . .
N5 N 0.07779(19) 0.65512(10) 0.59500(11) 0.0321(4) Uani 1 1 d . . . . .
N6 N 0.33808(19) 0.68224(10) 0.69069(10) 0.0311(4) Uani 1 1 d . . . . .
N7 N 0.4942(3) 0.66005(14) 0.44325(17) 0.0644(7) Uani 1 1 d . . . . .
C1 C 0.3518(3) 0.52757(13) 0.56282(14) 0.0369(5) Uani 1 1 d . . . . .
C2 C 0.4109(3) 0.48862(13) 0.76196(16) 0.0438(6) Uani 1 1 d . . . . .
H2 H 0.434304 0.479393 0.713515 0.053 Uiso 1 1 calc R U . . .
C3 C 0.4800(3) 0.44904(15) 0.82446(18) 0.0552(7) Uani 1 1 d . . . . .
H3 H 0.550804 0.414879 0.818622 0.066 Uiso 1 1 calc R U . . .
C4 C 0.4429(4) 0.46076(17) 0.89585(18) 0.0611(8) Uani 1 1 d . . . . .
H4 H 0.485956 0.433566 0.938729 0.073 Uiso 1 1 calc R U . . .
C5 C 0.3421(3) 0.51272(16) 0.90297(16) 0.0546(7) Uani 1 1 d . . . . .
H5 H 0.315820 0.521298 0.950879 0.065 Uiso 1 1 calc R U . . .
C6 C 0.2791(3) 0.55268(14) 0.83859(14) 0.0386(5) Uani 1 1 d . . . . .
C7 C 0.0031(3) 0.46700(13) 0.64236(15) 0.0409(6) Uani 1 1 d . . . . .
H7 H 0.072414 0.450494 0.614256 0.049 Uiso 1 1 calc R U . . .
C8 C -0.1191(3) 0.42564(15) 0.64481(17) 0.0508(7) Uani 1 1 d . . . . .
H8 H -0.133347 0.382479 0.617455 0.061 Uiso 1 1 calc R U . . .
C9 C -0.2205(3) 0.44854(16) 0.68815(18) 0.0546(7) Uani 1 1 d . . . . .
H9 H -0.302652 0.420563 0.691399 0.066 Uiso 1 1 calc R U . . .
C10 C -0.1982(3) 0.51355(15) 0.72656(16) 0.0471(7) Uani 1 1 d . . . . .
H10 H -0.264252 0.529675 0.756841 0.056 Uiso 1 1 calc R U . . .
C11 C -0.0768(2) 0.55435(13) 0.71955(13) 0.0351(5) Uani 1 1 d . . . . .
C12 C -0.0514(2) 0.62937(14) 0.75011(15) 0.0389(6) Uani 1 1 d . . . . .
H12A H -0.101196 0.663475 0.712088 0.047 Uiso 1 1 calc R U . . .
H12B H -0.090962 0.634607 0.797331 0.047 Uiso 1 1 calc R U . . .
C13 C -0.0583(3) 0.64259(14) 0.55306(14) 0.0399(6) Uani 1 1 d . . . . .
H13 H -0.112591 0.604650 0.567971 0.048 Uiso 1 1 calc R U . . .
C14 C -0.1204(3) 0.68273(16) 0.48985(15) 0.0476(7) Uani 1 1 d . . . . .
H14 H -0.214501 0.672104 0.462721 0.057 Uiso 1 1 calc R U . . .
C15 C -0.0417(3) 0.73898(15) 0.46703(15) 0.0498(7) Uani 1 1 d . . . . .
H15 H -0.081608 0.767173 0.424365 0.060 Uiso 1 1 calc R U . . .
C16 C 0.0972(3) 0.75278(14) 0.50844(15) 0.0448(6) Uani 1 1 d . . . . .
H16 H 0.152476 0.790603 0.494119 0.054 Uiso 1 1 calc R U . . .
C17 C 0.1540(2) 0.71000(12) 0.57158(13) 0.0342(5) Uani 1 1 d . . . . .
C18 C 0.1434(3) 0.72201(14) 0.76158(16) 0.0440(6) Uani 1 1 d . . . . .
H18A H 0.126413 0.746823 0.807832 0.053 Uiso 1 1 calc R U . . .
H18B H 0.080567 0.743435 0.716724 0.053 Uiso 1 1 calc R U . . .
C19 C 0.3031(3) 0.72900(14) 0.75441(15) 0.0443(6) Uani 1 1 d . . . . .
H19A H 0.324165 0.778825 0.743826 0.053 Uiso 1 1 calc R U . . .
H19B H 0.365461 0.715435 0.803226 0.053 Uiso 1 1 calc R U . . .
C20 C 0.1765(3) 0.61349(16) 0.84445(14) 0.0472(6) Uani 1 1 d . . . . .
H20A H 0.229773 0.651263 0.876231 0.057 Uiso 1 1 calc R U . . .
H20B H 0.098542 0.596716 0.870230 0.057 Uiso 1 1 calc R U . . .
C21 C 0.3087(3) 0.71943(13) 0.61413(14) 0.0396(6) Uani 1 1 d . . . . .
H21A H 0.375654 0.700871 0.582320 0.048 Uiso 1 1 calc R U . . .
H21B H 0.328714 0.770452 0.622147 0.048 Uiso 1 1 calc R U . . .
C22 C 0.4991(2) 0.66198(13) 0.70896(15) 0.0381(5) Uani 1 1 d . . . . .
H22A H 0.516905 0.625898 0.671730 0.046 Uiso 1 1 calc R U . . .
H22B H 0.519551 0.639850 0.760021 0.046 Uiso 1 1 calc R U . . .
C23 C 0.6078(2) 0.72346(13) 0.70790(14) 0.0354(5) Uani 1 1 d . . . . .
C24 C 0.6610(3) 0.74025(14) 0.64055(15) 0.0426(6) Uani 1 1 d . . . . .
H24 H 0.627515 0.714256 0.595290 0.051 Uiso 1 1 calc R U . . .
C25 C 0.7626(3) 0.79474(15) 0.63989(16) 0.0485(6) Uani 1 1 d . . . . .
H25 H 0.795621 0.805706 0.594262 0.058 Uiso 1 1 calc R U . . .
C26 C 0.8148(3) 0.83272(15) 0.70670(17) 0.0487(7) Uani 1 1 d . . . . .
H26 H 0.884076 0.869064 0.706704 0.058 Uiso 1 1 calc R U . . .
C27 C 0.7635(3) 0.81651(16) 0.77386(17) 0.0506(7) Uani 1 1 d . . . . .
H27 H 0.798420 0.842322 0.819092 0.061 Uiso 1 1 calc R U . . .
C28 C 0.6613(3) 0.76256(14) 0.77466(15) 0.0439(6) Uani 1 1 d . . . . .
H28 H 0.628027 0.752287 0.820387 0.053 Uiso 1 1 calc R U . . .
C29 C 0.4984(3) 0.60176(15) 0.46324(16) 0.0438(6) Uani 1 1 d . . . . .
Pd2 Pd 1.000000 1.000000 0.500000 0.05030(9) Uani 1 2 d S . P . .
N8 N 0.7533(3) 0.89180(16) 0.4243(2) 0.0800(9) Uani 1 1 d . . . . .
N9 N 1.1406(4) 0.88760(16) 0.62697(19) 0.0809(9) Uani 1 1 d . . . . .
C30 C 0.8432(4) 0.93048(16) 0.45225(19) 0.0588(8) Uani 1 1 d . . . . .
C31 C 1.0877(4) 0.92810(17) 0.5807(2) 0.0600(8) Uani 1 1 d . . . . .
O1 O 0.4769(3) 0.81846(13) 0.44758(18) 0.0798(7) Uani 1 1 d G . . . .
H1A H 0.482606 0.772773 0.447258 0.120 Uiso 1 1 d G U . . .
H1B H 0.558992 0.832698 0.437798 0.120 Uiso 1 1 d G 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
Pd1 C1 1.978(2) 3_666 ?
Pd1 C1 1.978(2) . ?
Pd1 C29 1.995(3) . ?
Pd1 C29 1.995(3) 3_666 ?
Fe1 N1 1.9172(19) . ?
Fe1 N2 1.979(2) . ?
Fe1 N3 1.9568(19) . ?
Fe1 N4 2.0005(18) . ?
Fe1 N5 1.9964(19) . ?
Fe1 N6 2.0722(19) . ?
N1 C1 1.147(3) . ?
N2 C2 1.360(3) . ?
N2 C6 1.346(3) . ?
N3 C7 1.345(3) . ?
N3 C11 1.355(3) . ?
N4 C12 1.479(3) . ?
N4 C18 1.485(3) . ?
N4 C20 1.504(3) . ?
N5 C13 1.351(3) . ?
N5 C17 1.345(3) . ?
N6 C19 1.496(3) . ?
N6 C21 1.487(3) . ?
N6 C22 1.509(3) . ?
N7 C29 1.135(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.375(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.362(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(4) . ?
C6 C20 1.490(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.372(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.378(3) . ?
C11 C12 1.495(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13 0.9300 . ?
C13 C14 1.368(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.374(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.373(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.382(3) . ?
C17 C21 1.493(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.510(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.522(3) . ?
C23 C24 1.396(3) . ?
C23 C28 1.386(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.381(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.373(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.381(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.378(4) . ?
C28 H28 0.9300 . ?
Pd2 C30 2.002(3) 3_776 ?
Pd2 C30 2.002(3) . ?
Pd2 C31 2.001(4) . ?
Pd2 C31 2.001(4) 3_776 ?
N8 C30 1.136(4) . ?
N9 C31 1.146(4) . ?
O1 H1A 0.8497 . ?
O1 H1B 0.8501 . ?

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
C1 Pd1 C1 180.0 3_666 . ?
C1 Pd1 C29 91.67(10) . 3_666 ?
C1 Pd1 C29 88.32(10) 3_666 3_666 ?
C1 Pd1 C29 88.33(10) . . ?
C1 Pd1 C29 91.68(10) 3_666 . ?
C29 Pd1 C29 180.0 . 3_666 ?
N1 Fe1 N2 92.56(8) . . ?
N1 Fe1 N3 97.83(8) . . ?
N1 Fe1 N4 176.65(8) . . ?
N1 Fe1 N5 87.14(8) . . ?
N1 Fe1 N6 92.60(8) . . ?
N2 Fe1 N4 84.28(8) . . ?
N2 Fe1 N5 178.27(8) . . ?
N2 Fe1 N6 94.92(8) . . ?
N3 Fe1 N2 90.27(8) . . ?
N3 Fe1 N4 83.31(8) . . ?
N3 Fe1 N5 91.46(8) . . ?
N3 Fe1 N6 168.13(8) . . ?
N4 Fe1 N6 86.59(8) . . ?
N5 Fe1 N4 95.99(8) . . ?
N5 Fe1 N6 83.40(7) . . ?
C1 N1 Fe1 169.7(2) . . ?
C2 N2 Fe1 127.36(17) . . ?
C6 N2 Fe1 115.75(16) . . ?
C6 N2 C2 116.7(2) . . ?
C7 N3 Fe1 127.61(16) . . ?
C7 N3 C11 118.3(2) . . ?
C11 N3 Fe1 114.07(16) . . ?
C12 N4 Fe1 106.40(14) . . ?
C12 N4 C18 112.88(19) . . ?
C12 N4 C20 109.59(19) . . ?
C18 N4 Fe1 105.62(14) . . ?
C18 N4 C20 111.4(2) . . ?
C20 N4 Fe1 110.82(14) . . ?
C13 N5 Fe1 128.54(17) . . ?
C17 N5 Fe1 114.32(15) . . ?
C17 N5 C13 116.8(2) . . ?
C19 N6 Fe1 105.82(14) . . ?
C19 N6 C22 109.18(18) . . ?
C21 N6 Fe1 106.31(13) . . ?
C21 N6 C19 112.03(19) . . ?
C21 N6 C22 108.20(17) . . ?
C22 N6 Fe1 115.35(14) . . ?
N1 C1 Pd1 170.6(2) . . ?
N2 C2 H2 118.4 . . ?
N2 C2 C3 123.1(3) . . ?
C3 C2 H2 118.4 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.9(3) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.7(3) . . ?
C6 C5 H5 120.2 . . ?
N2 C6 C5 122.4(2) . . ?
N2 C6 C20 115.9(2) . . ?
C5 C6 C20 121.7(2) . . ?
N3 C7 H7 119.0 . . ?
N3 C7 C8 122.1(2) . . ?
C8 C7 H7 119.0 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.5(3) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 118.9(3) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.2(2) . . ?
C11 C10 H10 120.4 . . ?
N3 C11 C10 121.9(2) . . ?
N3 C11 C12 114.2(2) . . ?
C10 C11 C12 123.8(2) . . ?
N4 C12 C11 109.11(18) . . ?
N4 C12 H12A 109.9 . . ?
N4 C12 H12B 109.9 . . ?
C11 C12 H12A 109.9 . . ?
C11 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
N5 C13 H13 118.3 . . ?
N5 C13 C14 123.5(2) . . ?
C14 C13 H13 118.3 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 119.0(2) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.7(2) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.5(2) . . ?
C17 C16 H16 120.3 . . ?
N5 C17 C16 122.5(2) . . ?
N5 C17 C21 116.3(2) . . ?
C16 C17 C21 121.1(2) . . ?
N4 C18 H18A 110.1 . . ?
N4 C18 H18B 110.1 . . ?
N4 C18 C19 108.2(2) . . ?
H18A C18 H18B 108.4 . . ?
C19 C18 H18A 110.1 . . ?
C19 C18 H18B 110.1 . . ?
N6 C19 C18 111.3(2) . . ?
N6 C19 H19A 109.4 . . ?
N6 C19 H19B 109.4 . . ?
C18 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
N4 C20 H20A 109.0 . . ?
N4 C20 H20B 109.0 . . ?
C6 C20 N4 112.73(19) . . ?
C6 C20 H20A 109.0 . . ?
C6 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
N6 C21 C17 113.02(19) . . ?
N6 C21 H21A 109.0 . . ?
N6 C21 H21B 109.0 . . ?
C17 C21 H21A 109.0 . . ?
C17 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
N6 C22 H22A 108.3 . . ?
N6 C22 H22B 108.3 . . ?
N6 C22 C23 115.87(19) . . ?
H22A C22 H22B 107.4 . . ?
C23 C22 H22A 108.3 . . ?
C23 C22 H22B 108.3 . . ?
C24 C23 C22 121.0(2) . . ?
C28 C23 C22 120.9(2) . . ?
C28 C23 C24 118.0(2) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.2(2) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 119.9(2) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.3 . . ?
C25 C26 C27 119.5(2) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.8(3) . . ?
C28 C27 H27 119.6 . . ?
C23 C28 H28 119.7 . . ?
C27 C28 C23 120.6(2) . . ?
C27 C28 H28 119.7 . . ?
N7 C29 Pd1 178.1(2) . . ?
C30 Pd2 C30 180.0 3_776 . ?
C31 Pd2 C30 91.73(13) . . ?
C31 Pd2 C30 88.27(13) . 3_776 ?
C31 Pd2 C30 88.27(13) 3_776 . ?
C31 Pd2 C30 91.73(13) 3_776 3_776 ?
C31 Pd2 C31 180.00(16) 3_776 . ?
N8 C30 Pd2 178.9(3) . . ?
N9 C31 Pd2 178.6(3) . . ?
H1A O1 H1B 104.5 . . ?

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
Fe1 N2 C2 C3 -175.2(2) . . . . ?
Fe1 N2 C6 C5 173.6(2) . . . . ?
Fe1 N2 C6 C20 -8.4(3) . . . . ?
Fe1 N3 C7 C8 -179.57(19) . . . . ?
Fe1 N3 C11 C10 -177.53(19) . . . . ?
Fe1 N3 C11 C12 6.5(2) . . . . ?
Fe1 N4 C12 C11 38.1(2) . . . . ?
Fe1 N4 C18 C19 -46.9(2) . . . . ?
Fe1 N4 C20 C6 -4.0(3) . . . . ?
Fe1 N5 C13 C14 -173.55(19) . . . . ?
Fe1 N5 C17 C16 174.86(19) . . . . ?
Fe1 N5 C17 C21 -1.0(3) . . . . ?
Fe1 N6 C19 C18 -27.9(2) . . . . ?
Fe1 N6 C21 C17 26.9(2) . . . . ?
Fe1 N6 C22 C23 174.20(16) . . . . ?
N2 C2 C3 C4 2.0(4) . . . . ?
N2 C6 C20 N4 8.1(3) . . . . ?
N3 C7 C8 C9 -1.9(4) . . . . ?
N3 C11 C12 N4 -30.3(3) . . . . ?
N4 C18 C19 N6 51.1(3) . . . . ?
N5 C13 C14 C15 0.0(4) . . . . ?
N5 C17 C21 N6 -18.5(3) . . . . ?
N6 C22 C23 C24 -92.2(3) . . . . ?
N6 C22 C23 C28 90.4(3) . . . . ?
C2 N2 C6 C5 -2.3(3) . . . . ?
C2 N2 C6 C20 175.7(2) . . . . ?
C2 C3 C4 C5 -2.0(4) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
C4 C5 C6 N2 2.3(4) . . . . ?
C4 C5 C6 C20 -175.6(3) . . . . ?
C5 C6 C20 N4 -173.9(2) . . . . ?
C6 N2 C2 C3 0.2(4) . . . . ?
C7 N3 C11 C10 3.3(3) . . . . ?
C7 N3 C11 C12 -172.7(2) . . . . ?
C7 C8 C9 C10 1.5(4) . . . . ?
C8 C9 C10 C11 1.1(4) . . . . ?
C9 C10 C11 N3 -3.6(4) . . . . ?
C9 C10 C11 C12 172.0(2) . . . . ?
C10 C11 C12 N4 153.8(2) . . . . ?
C11 N3 C7 C8 -0.5(4) . . . . ?
C12 N4 C18 C19 -162.8(2) . . . . ?
C12 N4 C20 C6 113.2(2) . . . . ?
C13 N5 C17 C16 0.8(3) . . . . ?
C13 N5 C17 C21 -175.0(2) . . . . ?
C13 C14 C15 C16 0.2(4) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
C15 C16 C17 N5 -0.6(4) . . . . ?
C15 C16 C17 C21 175.0(2) . . . . ?
C16 C17 C21 N6 165.6(2) . . . . ?
C17 N5 C13 C14 -0.5(3) . . . . ?
C18 N4 C12 C11 153.5(2) . . . . ?
C18 N4 C20 C6 -121.2(2) . . . . ?
C19 N6 C21 C17 -88.2(2) . . . . ?
C19 N6 C22 C23 -66.8(3) . . . . ?
C20 N4 C12 C11 -81.8(2) . . . . ?
C20 N4 C18 C19 73.5(2) . . . . ?
C21 N6 C19 C18 87.6(2) . . . . ?
C21 N6 C22 C23 55.3(3) . . . . ?
C22 N6 C19 C18 -152.6(2) . . . . ?
C22 N6 C21 C17 151.4(2) . . . . ?
C22 C23 C24 C25 -178.3(2) . . . . ?
C22 C23 C28 C27 177.8(2) . . . . ?
C23 C24 C25 C26 1.1(4) . . . . ?
C24 C23 C28 C27 0.3(4) . . . . ?
C24 C25 C26 C27 -0.8(4) . . . . ?
C25 C26 C27 C28 0.3(4) . . . . ?
C26 C27 C28 C23 -0.1(4) . . . . ?
C28 C23 C24 C25 -0.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
