# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_orthopbam_a
_database_code_depnum_ccdc_archive 'CCDC 2214399'
loop_
_audit_author_name
_audit_author_address
'Dibya Jyoti Mondal'
;Indian Institute of Science Education and Research Bhopal
India
;
_audit_update_record             
;
2022-10-21 deposited with the CCDC.	2023-04-17 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT972_orthopbam_a         
;
PROBLEM: Check Calcd Resid. Dens.  0.80Ang From Pd01           -4.91 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption.
;
_vrf_PLAT315_orthopbam_a         
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).       C00F Check
RESPONSE: C00F correspond to a Methyl of acetonitrile molecule. Unfortunately, H atoms cannot be found in the Fourrier map. H atoms have not been arbitrary placed to avoid wrong positions.
;
_vrf_PLAT342_orthopbam_a         
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02311 Ang.
RESPONSE: This alert is related to the inherent loss of diffraction quality 
;
_vrf_PLAT971_orthopbam_a         
;
PROBLEM: Check Calcd Resid. Dens.  0.81Ang From Pd01            3.16 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption 
;
# Added during the CSD deposition process: Friday 21 October 2022 06:34 AM
# end Validation Reply Form

_audit_creation_date             2022-10-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        1.2MeCN
_chemical_formula_moiety         'C30 H18 Fe2 N14 O2 Pd2, 4(C0.75 N0.25)'
_chemical_formula_sum            'C45 H36 Fe2 N21 O2 Pd2'
_chemical_formula_weight         1227.45
_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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           55
_space_group_name_H-M_alt        'P b a m'
_space_group_name_Hall           '-P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.893(3)
_cell_length_b                   26.578(5)
_cell_length_c                   7.1985(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2658.1(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3664
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.83
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.834
_exptl_absorpt_coefficient_mu    1.258
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1475 before and 0.0856 after correction.
The Ratio of minimum to maximum transmission is 0.7146.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1226
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1244
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            35218
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.161
_diffrn_reflns_theta_min         3.031
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.968
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2430
_reflns_number_total             2791
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.470
_refine_diff_density_min         -4.592
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         2791
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0753
_refine_ls_restrained_S_all      1.077
_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)+(0.0777P)²+31.9874P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1872
_refine_ls_wR_factor_ref         0.1922
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Others
 Fixed Sof: O00K(0.5) C3(0.25) N7(0.25)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C1(H1), C00B(H00B), C00C(H00C), C00D(H00D), C00E(H00E), C00G(H00G),
 C00H(H00H), N00J(H00J)
;
_atom_sites_solution_hydrogens   geom
_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
Pd01 Pd 0.48753(5) 0.74401(3) 1.000000 0.0171(3) Uani 1 2 d S T P . .
Fe02 Fe 0.23633(10) 0.72427(5) 0.500000 0.0152(3) Uani 1 2 d S T P . .
N003 N 0.3350(4) 0.7225(2) 0.6895(8) 0.0219(13) Uani 1 1 d . . . . .
N004 N 0.1391(4) 0.72952(19) 0.3063(7) 0.0166(11) Uani 1 1 d . . . . .
N005 N 0.2255(6) 0.6501(3) 0.500000 0.0235(18) Uani 1 2 d S T P . .
C006 C 0.0836(5) 0.7373(2) 0.1973(10) 0.0209(14) Uiso 1 1 d . . . . .
C007 C 0.3916(5) 0.7277(3) 0.8044(9) 0.0208(15) Uani 1 1 d . . . . .
N008 N 0.2527(7) 0.2998(3) 0.500000 0.028(2) Uani 1 2 d S T P . .
C2 C 0.1409(9) 0.6267(4) 0.500000 0.032(3) Uani 1 2 d S T P . .
H2 H 0.085190 0.647362 0.500000 0.038 Uiso 1 2 calc R U P . .
C1 C 0.1683(8) 0.3235(4) 0.500000 0.028(2) Uani 1 2 d S T P . .
H1 H 0.110817 0.304152 0.500000 0.033 Uiso 1 2 calc R U P . .
C00B C 0.3357(9) 0.3292(4) 0.500000 0.033(3) Uani 1 2 d S T P . .
H00B H 0.397126 0.313445 0.500000 0.040 Uiso 1 2 calc R U P . .
C00C C 0.3043(10) 0.6209(4) 0.500000 0.038(3) Uani 1 2 d S T P . .
H00C H 0.365737 0.636515 0.500000 0.045 Uiso 1 2 calc R U P . .
C00D C 0.1259(13) 0.5754(5) 0.500000 0.050(4) Uani 1 2 d S T P . .
H00D H 0.063188 0.561173 0.500000 0.060 Uiso 1 2 calc R U P . .
C00E C 0.1612(13) 0.3761(5) 0.500000 0.055(4) Uani 1 2 d S T P . .
H00E H 0.099732 0.391812 0.500000 0.066 Uiso 1 2 calc R U P . .
C00F C 0.7589(11) 0.6671(5) 1.000000 0.048(3) Uiso 1 2 d S . P . .
C00G C 0.3294(14) 0.3802(5) 0.500000 0.057(4) Uani 1 2 d S T P . .
H00G H 0.387520 0.399028 0.500000 0.068 Uiso 1 2 calc R U P . .
C00H C 0.2996(15) 0.5684(5) 0.500000 0.065(5) Uani 1 2 d S T P . .
H00H H 0.356772 0.548837 0.500000 0.078 Uiso 1 2 calc R U P . .
C00I C 0.2454(14) 0.4058(5) 0.500000 0.057(5) Uani 1 2 d S T P . .
N00J N 0.2462(15) 0.4580(6) 0.500000 0.088(5) Uani 1 2 d S T P . .
H00J H 0.304404 0.471097 0.500000 0.106 Uiso 1 2 calc R U P . .
O00K O 0.0992(10) 0.4732(4) 0.424(2) 0.058(5) Uani 0.5 1 d . . P . .
C00L C 0.2101(16) 0.5454(5) 0.500000 0.068(5) Uani 1 2 d S T P . .
C00R C 0.185(2) 0.4881(9) 0.500000 0.095(7) Uiso 1 2 d S . P . .
C3 C 0.849(3) 0.6402(12) 1.000000 0.058(8) Uiso 0.5 2 d S . P . .
N7 N 0.915(3) 0.6147(16) 1.000000 0.111(13) Uiso 0.5 2 d S . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd01 C006 2.011(7) 7_676 ?
Pd01 C006 2.011(7) 4_566 ?
Pd01 C007 1.986(7) . ?
Pd01 C007 1.986(7) 6_557 ?
Fe02 N003 1.935(6) . ?
Fe02 N003 1.935(6) 6_556 ?
Fe02 N004 1.946(5) . ?
Fe02 N004 1.946(5) 6_556 ?
Fe02 N005 1.978(9) . ?
Fe02 N008 2.013(9) 3_556 ?
N003 C007 1.150(9) . ?
N004 C006 1.120(9) . ?
N005 C2 1.330(14) . ?
N005 C00C 1.341(15) . ?
N008 C1 1.333(14) . ?
N008 C00B 1.393(15) . ?
C2 H2 0.9500 . ?
C2 C00D 1.378(16) . ?
C1 H1 0.9500 . ?
C1 C00E 1.401(18) . ?
C00B H00B 0.9500 . ?
C00B C00G 1.360(18) . ?
C00C H00C 0.9500 . ?
C00C C00H 1.395(17) . ?
C00D H00D 0.9500 . ?
C00D C00L 1.42(3) . ?
C00E H00E 0.9500 . ?
C00E C00I 1.41(2) . ?
C00F C3 1.44(4) . ?
C00G H00G 0.9500 . ?
C00G C00I 1.35(2) . ?
C00H H00H 0.9500 . ?
C00H C00L 1.39(3) . ?
C00I N00J 1.388(19) . ?
N00J H00J 0.8800 . ?
N00J C00R 1.17(3) . ?
O00K O00K 1.09(3) 6_556 ?
O00K C00R 1.37(3) . ?
C00L C00R 1.56(3) . ?
C3 N7 1.15(5) . ?

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
C006 Pd01 C006 89.9(4) 7_676 4_566 ?
C007 Pd01 C006 178.3(3) 6_557 4_566 ?
C007 Pd01 C006 178.3(3) . 7_676 ?
C007 Pd01 C006 89.9(3) . 4_566 ?
C007 Pd01 C006 89.9(3) 6_557 7_676 ?
C007 Pd01 C007 90.3(4) . 6_557 ?
N003 Fe02 N003 89.7(4) 6_556 . ?
N003 Fe02 N004 89.3(2) 6_556 . ?
N003 Fe02 N004 177.1(2) 6_556 6_556 ?
N003 Fe02 N004 177.1(2) . . ?
N003 Fe02 N004 89.3(2) . 6_556 ?
N003 Fe02 N005 91.7(2) 6_556 . ?
N003 Fe02 N005 91.7(2) . . ?
N003 Fe02 N008 88.3(3) . 3_556 ?
N003 Fe02 N008 88.3(3) 6_556 3_556 ?
N004 Fe02 N004 91.5(3) . 6_556 ?
N004 Fe02 N005 91.1(2) . . ?
N004 Fe02 N005 91.1(2) 6_556 . ?
N004 Fe02 N008 88.9(3) . 3_556 ?
N004 Fe02 N008 88.9(3) 6_556 3_556 ?
N005 Fe02 N008 180.0(4) . 3_556 ?
C007 N003 Fe02 171.5(6) . . ?
C006 N004 Fe02 173.4(5) . . ?
C2 N005 Fe02 122.2(8) . . ?
C2 N005 C00C 116.8(10) . . ?
C00C N005 Fe02 121.0(8) . . ?
N004 C006 Pd01 176.2(6) . 7_574 ?
N003 C007 Pd01 174.4(6) . . ?
C1 N008 Fe02 122.6(8) . 3_546 ?
C1 N008 C00B 117.6(10) . . ?
C00B N008 Fe02 119.8(8) . 3_546 ?
N005 C2 H2 116.7 . . ?
N005 C2 C00D 126.6(13) . . ?
C00D C2 H2 116.7 . . ?
N008 C1 H1 118.8 . . ?
N008 C1 C00E 122.3(12) . . ?
C00E C1 H1 118.8 . . ?
N008 C00B H00B 119.8 . . ?
C00G C00B N008 120.4(13) . . ?
C00G C00B H00B 119.8 . . ?
N005 C00C H00C 118.7 . . ?
N005 C00C C00H 122.7(14) . . ?
C00H C00C H00C 118.7 . . ?
C2 C00D H00D 122.2 . . ?
C2 C00D C00L 115.6(14) . . ?
C00L C00D H00D 122.2 . . ?
C1 C00E H00E 120.0 . . ?
C1 C00E C00I 120.0(13) . . ?
C00I C00E H00E 120.0 . . ?
C00B C00G H00G 118.0 . . ?
C00I C00G C00B 124.0(15) . . ?
C00I C00G H00G 118.0 . . ?
C00C C00H H00H 120.5 . . ?
C00L C00H C00C 118.9(15) . . ?
C00L C00H H00H 120.5 . . ?
C00G C00I C00E 115.8(12) . . ?
C00G C00I N00J 119.8(17) . . ?
N00J C00I C00E 124.4(17) . . ?
C00I N00J H00J 113.7 . . ?
C00R N00J C00I 133(2) . . ?
C00R N00J H00J 113.7 . . ?
O00K O00K C00R 66.5(8) 6_556 . ?
C00D C00L C00R 111.3(17) . . ?
C00H C00L C00D 119.4(13) . . ?
C00H C00L C00R 129.3(19) . . ?
N00J C00R O00K 116(2) . 6_556 ?
N00J C00R O00K 116(2) . . ?
N00J C00R C00L 120(2) . . ?
O00K C00R O00K 47.0(16) 6_556 . ?
O00K C00R C00L 118.5(19) . . ?
O00K C00R C00L 118.5(19) 6_556 . ?
N7 C3 C00F 174(4) . . ?

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
Fe02 N005 C2 C00D 180.0 . . . . ?
Fe02 N005 C00C C00H 180.0 . . . . ?
Fe02 N008 C1 C00E 180.0 3_546 . . . ?
Fe02 N008 C00B C00G 180.0 3_546 . . . ?
N005 C2 C00D C00L 0.0 . . . . ?
N005 C00C C00H C00L 0.0 . . . . ?
N008 C1 C00E C00I 0.0 . . . . ?
N008 C00B C00G C00I 0.0 . . . . ?
C2 N005 C00C C00H 0.0 . . . . ?
C2 C00D C00L C00H 0.0 . . . . ?
C2 C00D C00L C00R 180.0 . . . . ?
C1 N008 C00B C00G 0.0 . . . . ?
C1 C00E C00I C00G 0.0 . . . . ?
C1 C00E C00I N00J 180.0 . . . . ?
C00B N008 C1 C00E 0.0 . . . . ?
C00B C00G C00I C00E 0.0 . . . . ?
C00B C00G C00I N00J 180.0 . . . . ?
C00C N005 C2 C00D 0.0 . . . . ?
C00C C00H C00L C00D 0.0 . . . . ?
C00C C00H C00L C00R 180.0 . . . . ?
C00D C00L C00R N00J 180.0 . . . . ?
C00D C00L C00R O00K 27.0(11) . . . . ?
C00D C00L C00R O00K -27.0(11) . . . 6_556 ?
C00E C00I N00J C00R 0.0 . . . . ?
C00G C00I N00J C00R 180.0 . . . . ?
C00H C00L C00R N00J 0.0 . . . . ?
C00H C00L C00R O00K -153.0(11) . . . . ?
C00H C00L C00R O00K 153.0(11) . . . 6_556 ?
C00I N00J C00R O00K -26.4(11) . . . . ?
C00I N00J C00R O00K 26.4(11) . . . 6_556 ?
C00I N00J C00R C00L 180.0 . . . . ?
O00K O00K C00R N00J 102.2(13) 6_556 . . . ?
O00K O00K C00R C00L -103.7(13) 6_556 . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.193 0.000 -0.724 470.1 126.8 '6 ACETONITRILE'
2 -0.184 0.500 -0.811 470.1 126.8 '6 ACETONITRILE'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_ortho_a
_database_code_depnum_ccdc_archive 'CCDC 2214411'
loop_
_audit_author_name
_audit_author_address
'Dibya Jyoti Mondal'
;Indian Institute of Science Education and Research Bhopal
India
;
_audit_update_record             
;
2022-10-21 deposited with the CCDC.	2023-04-17 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_ortho_a             
;
PROBLEM: Short Inter D...A Contact  O2       ..O2       .       1.81 Ang.
RESPONSE: There is a missing H atom in between. The H atom water molecule is very likely to be there, leading to H-bonding. Unfortunately, H atoms cannot be found in the Fourrier map.
;
_vrf_PLAT342_ortho_a             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03506 Ang.
RESPONSE: This alert is related to the inherent loss of diffraction quality 
;
_vrf_PLAT430_ortho_a_2           
;
PROBLEM: Short Inter D...A Contact  O2       ..O2       .       2.72 Ang.
RESPONSE: There is a missing H atom in between. The H atom water molecule is very likely to be there, leading to H-bonding.
;
_vrf_PLAT972_ortho_a             
;
PROBLEM: Check Calcd Resid. Dens.  1.23Ang From Pd01           -2.79 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption 
;
# Added during the CSD deposition process: Friday 21 October 2022 07:23 AM
# end Validation Reply Form

_audit_creation_date             2022-02-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        1.stilbene.H2O
_chemical_formula_moiety         'C30 H18 Fe2 N14 O4 Pd2, C14 H12, 4(O)'
_chemical_formula_sum            'C44 H30 Fe2 N14 O8 Pd2'
_chemical_formula_weight         1207.32
_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      orthorhombic
_space_group_IT_number           55
_space_group_name_H-M_alt        'P b a m'
_space_group_name_Hall           '-P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.5902(16)
_cell_length_b                   26.499(3)
_cell_length_c                   7.2586(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2614.0(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4091
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      23.97
_cell_measurement_theta_min      3.00
_shelx_estimated_absorpt_T_max   0.904
_shelx_estimated_absorpt_T_min   0.821
_exptl_absorpt_coefficient_mu    1.282
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1176 before and 0.0772 after correction.
The Ratio of minimum to maximum transmission is 0.8726.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1000
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            37698
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.757
_diffrn_reflns_theta_max         24.757
_diffrn_reflns_theta_min         2.750
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_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                2123
_reflns_number_total             2426
_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       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.180
_refine_diff_density_min         -2.526
_refine_diff_density_rms         0.218
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0752
_refine_ls_restrained_S_all      1.080
_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)+(0.0970P)²+50.7594P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2117
_refine_ls_wR_factor_ref         0.2186
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Others
 Fixed Sof: O3(0.25) O2(0.5) O4(0.25)
3.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00A(H00A), C00B(H00B), N00C(H00C), C00D(H00D), C00E(H00E),
 C00G(H00G), C00H(H00H), C00J(H00J), C1(H1), C3(H3), C7(H7), C4(H4), C5(H5),
 C8(H8)
;
_atom_sites_solution_hydrogens   geom
_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
Pd01 Pd 0.47765(7) 0.75373(3) 0.000000 0.0149(3) Uani 1 2 d S T P . .
Fe02 Fe 0.72691(12) 0.71906(6) 0.500000 0.0133(4) Uani 1 2 d S T P . .
N003 N 0.6279(5) 0.7234(2) 0.3105(9) 0.0160(15) Uani 1 1 d . . . . .
N004 N 0.8269(5) 0.7184(2) 0.6900(10) 0.0163(15) Uani 1 1 d . . . . .
N005 N 0.7201(7) 0.6449(4) 0.500000 0.017(2) Uani 1 2 d S T P . .
C006 C 0.5726(7) 0.7322(3) 0.1970(11) 0.0193(18) Uani 1 1 d . . . . .
C007 C 0.8834(6) 0.7257(3) 0.8036(11) 0.0175(17) Uani 1 1 d . . . . .
N008 N 0.7650(8) 0.2947(4) 0.500000 0.020(2) Uani 1 2 d S T P . .
C009 C 0.6339(10) 0.6202(5) 0.500000 0.028(3) Uani 1 2 d S T P . .
H009 H 0.575538 0.639935 0.500000 0.033 Uiso 1 2 calc R U P . .
C00A C 0.8477(11) 0.3230(5) 0.500000 0.028(3) Uani 1 2 d S T P . .
H00A H 0.909350 0.306128 0.500000 0.034 Uiso 1 2 calc R U P . .
C00B C 0.8000(10) 0.6156(5) 0.500000 0.028(3) Uani 1 2 d S T P . .
H00B H 0.862583 0.631577 0.500000 0.033 Uiso 1 2 calc R U P . .
N00C N 0.7615(12) 0.4536(6) 0.500000 0.060(4) Uani 1 2 d S T P . .
H00C H 0.821044 0.466664 0.500000 0.072 Uiso 1 2 calc R U P . .
C00D C 0.6799(13) 0.3184(5) 0.500000 0.036(3) Uani 1 2 d S T P . .
H00D H 0.621198 0.298934 0.500000 0.043 Uiso 1 2 calc R U P . .
C00E C 0.8476(13) 0.3751(5) 0.500000 0.039(4) Uani 1 2 d S T P . .
H00E H 0.907595 0.393525 0.500000 0.047 Uiso 1 2 calc R U P . .
C00F C 0.7585(14) 0.3995(6) 0.500000 0.046(4) Uani 1 2 d S T P . .
C00G C 0.6720(14) 0.3708(5) 0.500000 0.048(4) Uani 1 2 d S T P . .
H00G H 0.609401 0.386692 0.500000 0.057 Uiso 1 2 calc R U P . .
C00H C 0.6234(12) 0.5689(5) 0.500000 0.039(4) Uani 1 2 d S T P . .
H00H H 0.560070 0.553814 0.500000 0.047 Uiso 1 2 calc R U P . .
C00J C 0.7975(12) 0.5635(5) 0.500000 0.042(4) Uani 1 2 d S T P . .
H00J H 0.856584 0.544331 0.500000 0.051 Uiso 1 2 calc R U P . .
C00K C 0.7071(13) 0.5399(5) 0.500000 0.044(4) Uani 1 2 d S T P . .
O1 O 0.6055(13) 0.4657(5) 0.397(2) 0.149(6) Uani 1 1 d . . . . .
C00O C 0.694(2) 0.4848(7) 0.500000 0.082(8) Uani 1 2 d S T P . .
C1 C 0.7097(18) 0.6170(10) 0.000000 0.083(7) Uiso 1 2 d S . P . .
H1 H 0.716152 0.652695 0.000000 0.100 Uiso 1 2 calc R U P . .
C3 C 0.7903(19) 0.5896(10) 0.000000 0.083(7) Uiso 1 2 d S . P . .
H3 H 0.853128 0.605335 0.000000 0.100 Uiso 1 2 calc R U P . .
C7 C 0.624(2) 0.5984(10) 0.000000 0.091(8) Uiso 1 2 d S . P . .
H7 H 0.568876 0.620286 0.000000 0.109 Uiso 1 2 calc R U P . .
C4 C 0.783(3) 0.5400(14) 0.000000 0.129(12) Uiso 1 2 d S . P . .
H4 H 0.841374 0.520180 0.000000 0.155 Uiso 1 2 calc R U P . .
C5 C 0.693(3) 0.5163(14) 0.000000 0.120(11) Uiso 1 2 d S . P . .
H5 H 0.690447 0.480471 0.000000 0.144 Uiso 1 2 calc R U P . .
C6 C 0.608(3) 0.5420(13) 0.000000 0.120(11) Uiso 1 2 d S . P . .
C8 C 0.509(4) 0.5247(14) 0.000000 0.156(16) Uiso 1 2 d S . P . .
H8 H 0.455451 0.548038 0.000000 0.188 Uiso 1 2 calc R U P . .
O3 O 1.031(3) 0.5918(14) 0.000000 0.098(11) Uani 0.5 2 d S T P . .
O2 O 0.9518(16) 0.4765(8) 0.313(4) 0.093(7) Uiso 0.5 1 d . . P . .
O4 O 1.240(4) 0.652(2) 0.000000 0.19(2) Uiso 0.5 2 d S . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd01 C006 2.009(9) 6 ?
Pd01 C006 2.009(9) . ?
Pd01 C007 1.992(9) 7_574 ?
Pd01 C007 1.992(9) 4_466 ?
Fe02 N003 1.928(7) 6_556 ?
Fe02 N003 1.928(7) . ?
Fe02 N004 1.936(7) 6_556 ?
Fe02 N004 1.936(7) . ?
Fe02 N005 1.968(10) . ?
Fe02 N008 2.008(11) 3_656 ?
N003 C006 1.139(11) . ?
N004 C007 1.143(11) . ?
N005 C009 1.341(16) . ?
N005 C00B 1.336(17) . ?
N008 C00A 1.352(17) . ?
N008 C00D 1.316(19) . ?
C009 H009 0.9500 . ?
C009 C00H 1.366(19) . ?
C00A H00A 0.9500 . ?
C00A C00E 1.379(19) . ?
C00B H00B 0.9500 . ?
C00B C00J 1.381(19) . ?
N00C H00C 0.8800 . ?
N00C C00F 1.43(2) . ?
N00C C00O 1.24(3) . ?
C00D H00D 0.9500 . ?
C00D C00G 1.391(19) . ?
C00E H00E 0.9500 . ?
C00E C00F 1.37(2) . ?
C00F C00G 1.40(2) . ?
C00G H00G 0.9500 . ?
C00H H00H 0.9500 . ?
C00H C00K 1.37(2) . ?
C00J H00J 0.9500 . ?
C00J C00K 1.38(2) . ?
C00K C00O 1.47(2) . ?
O1 O1 1.50(3) 6_556 ?
O1 C00O 1.50(3) . ?
C1 H1 0.9500 . ?
C1 C3 1.31(3) . ?
C1 C7 1.26(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.32(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.51(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.38(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.34(4) . ?
C6 C8 1.43(5) . ?
C8 C8 1.33(7) 5_665 ?
C8 H8 0.9500 . ?
O2 O2 1.81(4) 2_765 ?

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
C006 Pd01 C006 90.8(4) 6 . ?
C007 Pd01 C006 179.4(3) 7_574 . ?
C007 Pd01 C006 88.9(3) 7_574 6 ?
C007 Pd01 C006 179.4(3) 4_466 6 ?
C007 Pd01 C006 88.9(3) 4_466 . ?
C007 Pd01 C007 91.4(5) 7_574 4_466 ?
N003 Fe02 N003 91.1(4) . 6_556 ?
N003 Fe02 N004 89.0(3) . 6_556 ?
N003 Fe02 N004 89.0(3) 6_556 . ?
N003 Fe02 N004 177.1(3) . . ?
N003 Fe02 N004 177.1(3) 6_556 6_556 ?
N003 Fe02 N005 91.5(3) . . ?
N003 Fe02 N005 91.5(3) 6_556 . ?
N003 Fe02 N008 88.8(3) 6_556 3_656 ?
N003 Fe02 N008 88.8(3) . 3_656 ?
N004 Fe02 N004 90.9(4) . 6_556 ?
N004 Fe02 N005 91.4(3) 6_556 . ?
N004 Fe02 N005 91.4(3) . . ?
N004 Fe02 N008 88.3(3) 6_556 3_656 ?
N004 Fe02 N008 88.3(3) . 3_656 ?
N005 Fe02 N008 179.6(4) . 3_656 ?
C006 N003 Fe02 171.3(7) . . ?
C007 N004 Fe02 169.6(6) . . ?
C009 N005 Fe02 121.9(9) . . ?
C00B N005 Fe02 122.8(9) . . ?
C00B N005 C009 115.3(11) . . ?
N003 C006 Pd01 175.4(7) . . ?
N004 C007 Pd01 173.8(7) . 7_676 ?
C00A N008 Fe02 120.5(9) . 3_646 ?
C00D N008 Fe02 121.6(9) . 3_646 ?
C00D N008 C00A 117.8(11) . . ?
N005 C009 H009 117.4 . . ?
N005 C009 C00H 125.2(13) . . ?
C00H C009 H009 117.4 . . ?
N008 C00A H00A 118.2 . . ?
N008 C00A C00E 123.7(14) . . ?
C00E C00A H00A 118.2 . . ?
N005 C00B H00B 118.0 . . ?
N005 C00B C00J 124.1(13) . . ?
C00J C00B H00B 118.0 . . ?
C00F N00C H00C 114.8 . . ?
C00O N00C H00C 114.8 . . ?
C00O N00C C00F 130.3(19) . . ?
N008 C00D H00D 118.6 . . ?
N008 C00D C00G 122.9(15) . . ?
C00G C00D H00D 118.6 . . ?
C00A C00E H00E 120.9 . . ?
C00F C00E C00A 118.2(15) . . ?
C00F C00E H00E 120.9 . . ?
C00E C00F N00C 116.5(16) . . ?
C00E C00F C00G 118.9(14) . . ?
C00G C00F N00C 124.6(17) . . ?
C00D C00G C00F 118.6(16) . . ?
C00D C00G H00G 120.7 . . ?
C00F C00G H00G 120.7 . . ?
C009 C00H H00H 120.9 . . ?
C009 C00H C00K 118.1(14) . . ?
C00K C00H H00H 120.9 . . ?
C00B C00J H00J 120.8 . . ?
C00K C00J C00B 118.4(14) . . ?
C00K C00J H00J 120.8 . . ?
C00H C00K C00J 118.9(13) . . ?
C00H C00K C00O 117.1(17) . . ?
C00J C00K C00O 124.0(18) . . ?
O1 O1 C00O 60.1(8) 6_556 . ?
N00C C00O C00K 125(2) . . ?
N00C C00O O1 111.7(14) . 6_556 ?
N00C C00O O1 111.7(14) . . ?
C00K C00O O1 115.6(16) . . ?
C00K C00O O1 115.6(16) . 6_556 ?
O1 C00O O1 59.7(17) 6_556 . ?
C3 C1 H1 118.3 . . ?
C7 C1 H1 118.3 . . ?
C7 C1 C3 123(3) . . ?
C1 C3 H3 120.3 . . ?
C1 C3 C4 119(3) . . ?
C4 C3 H3 120.3 . . ?
C1 C7 H7 119.3 . . ?
C1 C7 C6 121(3) . . ?
C6 C7 H7 119.3 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121(4) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 118.8 . . ?
C6 C5 C4 122(4) . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C7 112(3) . . ?
C5 C6 C8 131(4) . . ?
C8 C6 C7 117(3) . . ?
C6 C8 H8 120.6 . . ?
C8 C8 C6 119(6) 5_665 . ?
C8 C8 H8 120.6 5_665 . ?

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
Fe02 N005 C009 C00H 180.0 . . . . ?
Fe02 N005 C00B C00J 180.0 . . . . ?
Fe02 N008 C00A C00E 180.0 3_646 . . . ?
Fe02 N008 C00D C00G 180.0 3_646 . . . ?
N005 C009 C00H C00K 0.0 . . . . ?
N005 C00B C00J C00K 0.0 . . . . ?
N008 C00A C00E C00F 0.0 . . . . ?
N008 C00D C00G C00F 0.0 . . . . ?
C009 N005 C00B C00J 0.0 . . . . ?
C009 C00H C00K C00J 0.0 . . . . ?
C009 C00H C00K C00O 180.0 . . . . ?
C00A N008 C00D C00G 0.0 . . . . ?
C00A C00E C00F N00C 180.0 . . . . ?
C00A C00E C00F C00G 0.0 . . . . ?
C00B N005 C009 C00H 0.0 . . . . ?
C00B C00J C00K C00H 0.0 . . . . ?
C00B C00J C00K C00O 180.0 . . . . ?
N00C C00F C00G C00D 180.0 . . . . ?
C00D N008 C00A C00E 0.0 . . . . ?
C00E C00F C00G C00D 0.0 . . . . ?
C00F N00C C00O C00K 180.0 . . . . ?
C00F N00C C00O O1 32.4(10) . . . 6_556 ?
C00F N00C C00O O1 -32.4(10) . . . . ?
C00H C00K C00O N00C 180.0 . . . . ?
C00H C00K C00O O1 -33.5(12) . . . 6_556 ?
C00H C00K C00O O1 33.5(12) . . . . ?
C00J C00K C00O N00C 0.0 . . . . ?
C00J C00K C00O O1 146.5(12) . . . 6_556 ?
C00J C00K C00O O1 -146.5(12) . . . . ?
O1 O1 C00O N00C 103.2(11) 6_556 . . . ?
O1 O1 C00O C00K -105.9(14) 6_556 . . . ?
C00O N00C C00F C00E 180.0 . . . . ?
C00O N00C C00F C00G 0.0 . . . . ?
C1 C3 C4 C5 0.0 . . . . ?
C1 C7 C6 C5 0.0 . . . . ?
C1 C7 C6 C8 180.0 . . . . ?
C3 C1 C7 C6 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C7 C1 C3 C4 0.0 . . . . ?
C7 C6 C8 C8 180.0 . . . 5_665 ?
C4 C5 C6 C7 0.0 . . . . ?
C4 C5 C6 C8 180.0 . . . . ?
C5 C6 C8 C8 0.0 . . . 5_665 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_ortho_84_a
_database_code_depnum_ccdc_archive 'CCDC 2214448'
loop_
_audit_author_name
_audit_author_address
'Dibya Jyoti Mondal'
;Indian Institute of Science Education and Research Bhopal
India
;
_audit_update_record             
;
2022-10-21 deposited with the CCDC.	2023-04-17 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT331_ortho_84_a          
;
PROBLEM: Small Aver Phenyl C-C Dist C1       --C4       .       1.33 Ang.
RESPONSE: This alert arises from the model of the thermal agitation or high thermal motion.
;
_vrf_PLAT332_ortho_84_a          
;
PROBLEM: Large Phenyl C-C Range     C1        -C4       .       0.39 Ang.
RESPONSE: This alert arises from the model of the thermal agitation or high thermal motion.
;
_vrf_PLAT430_ortho_84_a          
;
PROBLEM: Short Inter D...A Contact  O2       ..O2       .       2.53 Ang.
RESPONSE: O2 correspond to a water molecule. Unfortunately, H atoms cannot be found in the Fourier map. 
;
_vrf_PLAT342_ortho_84_a          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03906 Ang.
RESPONSE: This alert is related to the inherent loss of diffraction quality.
;
_vrf_PLAT369_ortho_84_a          
;
PROBLEM: Long   C(sp2)-C(sp2) Bond  C1       - C3       .       1.64 Ang.
RESPONSE: This alert arises from the model of the thermal agitation.
;
_vrf_PLAT971_ortho_84_a          
;
PROBLEM: Check Calcd Resid. Dens.  0.80Ang From Pd01            3.14 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption 
;
_vrf_PLAT972_ortho_84_a          
;
PROBLEM: Check Calcd Resid. Dens.  0.77Ang From Pd01           -2.76 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption 
;
_vrf_PLAT975_ortho_84_a          
;
PROBLEM: Check Calcd Resid. Dens.  0.95Ang From O3      .       1.55 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption 
;
# Added during the CSD deposition process: Friday 21 October 2022 08:35 AM
# end Validation Reply Form

_audit_creation_date             2022-02-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        1.stilbene.H2O
_chemical_formula_moiety         'C30 H18 Fe2 N14 O4 Pd2, 4(O), C14 H12'
_chemical_formula_sum            'C44 H30 Fe2 N14 O8 Pd2'
_chemical_formula_weight         1207.32
_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      orthorhombic
_space_group_IT_number           55
_space_group_name_H-M_alt        'P b a m'
_space_group_name_Hall           '-P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.4630(9)
_cell_length_b                   27.3413(17)
_cell_length_c                   7.4818(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2754.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7715
_cell_measurement_temperature    240.0
_cell_measurement_theta_max      24.67
_cell_measurement_theta_min      3.03
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.829
_exptl_absorpt_coefficient_mu    1.217
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0965 before and 0.0648 after correction.
The Ratio of minimum to maximum transmission is 0.8736.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            40938
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         2.699
_diffrn_ambient_temperature      240.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_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                2362
_reflns_number_total             2617
_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       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.924
_refine_diff_density_min         -2.785
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2617
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0737
_refine_ls_restrained_S_all      1.132
_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)+(0.0940P)²+30.4467P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2042
_refine_ls_wR_factor_ref         0.2095
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Others
 Fixed Sof: O2(0.5) O3(0.25) O4(0.25)
3.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00A(H00A), C00B(H00B), N00C(H00C), C00D(H00D), C00E(H00E),
 C00G(H00G), C00H(H00H), C00I(H00I), C2(H2), C6(H6), C3(H3), C5(H5), C4(H4),
 C7(H7)
;
_atom_sites_solution_hydrogens   geom
_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
Pd01 Pd -0.01428(6) 0.24684(3) 0.000000 0.0230(3) Uani 1 2 d S T P . .
Fe02 Fe 0.23471(11) 0.29659(5) 0.500000 0.0198(4) Uani 1 2 d S T P . .
N003 N -0.1528(5) 0.2040(2) -0.2970(8) 0.0324(14) Uani 1 1 d . . . . .
N004 N 0.1218(5) 0.2917(2) 0.2983(8) 0.0323(14) Uani 1 1 d . . . . .
N005 N 0.2280(7) 0.3770(3) 0.500000 0.0269(19) Uani 1 2 d S T P . .
C006 C -0.1001(5) 0.2174(3) -0.1882(10) 0.0283(16) Uani 1 1 d . . . . .
C007 C 0.0712(5) 0.2767(3) 0.1882(10) 0.0286(16) Uani 1 1 d . . . . .
N008 N 0.2595(8) 0.7167(3) 0.500000 0.038(2) Uani 1 2 d S T P . .
C009 C 0.3428(11) 0.6885(4) 0.500000 0.049(3) Uani 1 2 d S T P . .
H009 H 0.404568 0.704522 0.500000 0.059 Uiso 1 2 calc R U P . .
C00A C 0.1747(10) 0.6902(4) 0.500000 0.053(4) Uani 1 2 d S T P . .
H00A H 0.114609 0.707638 0.500000 0.063 Uiso 1 2 calc R U P . .
C00B C 0.1406(11) 0.3981(5) 0.500000 0.060(4) Uani 1 2 d S T P . .
H00B H 0.083526 0.378302 0.500000 0.072 Uiso 1 2 calc R U P . .
N00C N 0.2613(10) 0.5625(5) 0.500000 0.068(4) Uani 1 2 d S T P . .
H00C H 0.320876 0.550144 0.500000 0.081 Uiso 1 2 calc R U P . .
C00D C 0.3067(11) 0.4037(5) 0.500000 0.054(4) Uani 1 2 d S T P . .
H00D H 0.369466 0.388674 0.500000 0.065 Uiso 1 2 calc R U P . .
C00E C 0.1287(13) 0.4486(5) 0.500000 0.073(5) Uani 1 2 d S T P . .
H00E H 0.064847 0.462524 0.500000 0.088 Uiso 1 2 calc R U P . .
C00F C 0.2123(13) 0.4781(5) 0.500000 0.064(4) Uani 1 2 d S T P . .
C00G C 0.1685(12) 0.6412(5) 0.500000 0.064(4) Uani 1 2 d S T P . .
H00G H 0.106234 0.625657 0.500000 0.076 Uiso 1 2 calc R U P . .
C00H C 0.3429(13) 0.6378(5) 0.500000 0.061(4) Uani 1 2 d S T P . .
H00H H 0.403316 0.620525 0.500000 0.074 Uiso 1 2 calc R U P . .
C00I C 0.3002(14) 0.4562(5) 0.500000 0.085(6) Uani 1 2 d S T P . .
H00I H 0.358532 0.475146 0.500000 0.101 Uiso 1 2 calc R U P . .
C00J C 0.2564(12) 0.6135(6) 0.500000 0.066(5) Uani 1 2 d S T P . .
O1 O 0.1077(11) 0.5458(5) 0.605(3) 0.197(9) Uani 1 1 d . . . . .
C8 C 0.191(2) 0.5318(10) 0.500000 0.110(8) Uiso 1 2 d S . P . .
O2 O 0.4481(15) 0.5386(7) 0.712(3) 0.104(6) Uiso 0.5 1 d . . P . .
O3 O 0.509(3) 0.3999(17) 0.000000 0.166(17) Uiso 0.5 2 d S . P . .
O4 O -0.235(4) 0.372(2) 0.000000 0.21(2) Uiso 0.5 2 d S . P . .
C2 C 0.215(2) 0.3883(10) 0.000000 0.111(8) Uiso 1 2 d S . P . .
H2 H 0.221964 0.354063 0.000000 0.134 Uiso 1 2 calc R U P . .
C6 C 0.294(2) 0.4125(12) 0.000000 0.131(10) Uiso 1 2 d S . P . .
H6 H 0.356201 0.397283 0.000000 0.157 Uiso 1 2 calc R U P . .
C3 C 0.127(2) 0.4042(11) 0.000000 0.135(10) Uiso 1 2 d S . P . .
H3 H 0.072969 0.382308 0.000000 0.162 Uiso 1 2 calc R U P . .
C5 C 0.011(5) 0.4779(16) 0.000000 0.23(2) Uiso 1 2 d S . P . .
H5 H -0.039376 0.454199 0.000000 0.274 Uiso 1 2 calc R U P . .
C4 C 0.194(4) 0.4843(17) 0.000000 0.189(16) Uiso 1 2 d S . P . .
H4 H 0.193084 0.518720 0.000000 0.227 Uiso 1 2 calc R U P . .
C1 C 0.107(4) 0.4635(17) 0.000000 0.193(16) Uiso 1 2 d S . P . .
C7 C 0.283(4) 0.4636(19) 0.000000 0.22(2) Uiso 1 2 d S . P . .
H7 H 0.340251 0.483483 0.000000 0.260 Uiso 1 2 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd01 C006 1.992(7) 6 ?
Pd01 C006 1.992(7) . ?
Pd01 C007 1.993(8) 6 ?
Pd01 C007 1.993(8) . ?
Fe02 N003 2.145(6) 7_666 ?
Fe02 N003 2.145(6) 4 ?
Fe02 N004 2.146(6) . ?
Fe02 N004 2.146(6) 6_556 ?
Fe02 N005 2.201(8) . ?
Fe02 N008 2.186(10) 3_546 ?
N003 C006 1.140(9) . ?
N004 C007 1.145(9) . ?
N005 C00B 1.311(16) . ?
N005 C00D 1.287(16) . ?
N008 C009 1.361(16) . ?
N008 C00A 1.353(16) . ?
C009 H009 0.9400 . ?
C009 C00H 1.387(17) . ?
C00A H00A 0.9400 . ?
C00A C00G 1.341(17) . ?
C00B H00B 0.9400 . ?
C00B C00E 1.389(18) . ?
N00C H00C 0.8700 . ?
N00C C00J 1.39(2) . ?
N00C C8 1.26(3) . ?
C00D H00D 0.9400 . ?
C00D C00I 1.438(19) . ?
C00E H00E 0.9400 . ?
C00E C00F 1.38(2) . ?
C00F C00I 1.33(2) . ?
C00F C8 1.50(3) . ?
C00G H00G 0.9400 . ?
C00G C00J 1.41(2) . ?
C00H H00H 0.9400 . ?
C00H C00J 1.34(2) . ?
C00I H00I 0.9400 . ?
O1 O1 1.58(4) 6_556 ?
O1 C8 1.42(2) . ?
C2 H2 0.9400 . ?
C2 C6 1.25(3) . ?
C2 C3 1.26(3) . ?
C6 H6 0.9400 . ?
C6 C7 1.41(5) . ?
C3 H3 0.9400 . ?
C3 C1 1.64(5) . ?
C5 C5 1.25(8) 5_565 ?
C5 H5 0.9400 . ?
C5 C1 1.35(6) . ?
C4 H4 0.9400 . ?
C4 C1 1.30(5) . ?
C4 C7 1.33(5) . ?
C7 H7 0.9400 . ?

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
C006 Pd01 C006 90.0(4) 6 . ?
C006 Pd01 C007 90.1(3) . 6 ?
C006 Pd01 C007 90.1(3) 6 . ?
C006 Pd01 C007 179.6(3) 6 6 ?
C006 Pd01 C007 179.6(3) . . ?
C007 Pd01 C007 89.9(4) 6 . ?
N003 Fe02 N003 90.1(4) 7_666 4 ?
N003 Fe02 N004 176.1(2) 7_666 . ?
N003 Fe02 N004 176.1(2) 4 6_556 ?
N003 Fe02 N004 90.1(3) 7_666 6_556 ?
N003 Fe02 N004 90.1(3) 4 . ?
N003 Fe02 N005 92.1(2) 4 . ?
N003 Fe02 N005 92.1(2) 7_666 . ?
N003 Fe02 N008 88.2(3) 4 3_546 ?
N003 Fe02 N008 88.2(3) 7_666 3_546 ?
N004 Fe02 N004 89.4(4) 6_556 . ?
N004 Fe02 N005 91.9(2) . . ?
N004 Fe02 N005 91.9(2) 6_556 . ?
N004 Fe02 N008 87.9(3) . 3_546 ?
N004 Fe02 N008 87.9(3) 6_556 3_546 ?
N008 Fe02 N005 179.7(4) 3_546 . ?
C006 N003 Fe02 161.3(6) . 7_564 ?
C007 N004 Fe02 161.7(6) . . ?
C00B N005 Fe02 118.5(8) . . ?
C00D N005 Fe02 122.2(8) . . ?
C00D N005 C00B 119.3(10) . . ?
N003 C006 Pd01 174.7(7) . . ?
N004 C007 Pd01 176.8(7) . . ?
C009 N008 Fe02 122.5(8) . 3_556 ?
C00A N008 Fe02 124.5(9) . 3_556 ?
C00A N008 C009 113.0(11) . . ?
N008 C009 H009 117.7 . . ?
N008 C009 C00H 124.6(14) . . ?
C00H C009 H009 117.7 . . ?
N008 C00A H00A 117.0 . . ?
C00G C00A N008 126.0(14) . . ?
C00G C00A H00A 117.0 . . ?
N005 C00B H00B 118.6 . . ?
N005 C00B C00E 122.7(14) . . ?
C00E C00B H00B 118.6 . . ?
C00J N00C H00C 115.6 . . ?
C8 N00C H00C 115.6 . . ?
C8 N00C C00J 128.8(18) . . ?
N005 C00D H00D 119.5 . . ?
N005 C00D C00I 121.1(14) . . ?
C00I C00D H00D 119.5 . . ?
C00B C00E H00E 120.5 . . ?
C00F C00E C00B 119.0(14) . . ?
C00F C00E H00E 120.5 . . ?
C00E C00F C8 114.6(17) . . ?
C00I C00F C00E 117.6(13) . . ?
C00I C00F C8 127.8(17) . . ?
C00A C00G H00G 120.5 . . ?
C00A C00G C00J 119.1(14) . . ?
C00J C00G H00G 120.5 . . ?
C009 C00H H00H 120.2 . . ?
C00J C00H C009 119.6(15) . . ?
C00J C00H H00H 120.2 . . ?
C00D C00I H00I 119.9 . . ?
C00F C00I C00D 120.2(15) . . ?
C00F C00I H00I 119.9 . . ?
N00C C00J C00G 125.4(14) . . ?
C00H C00J N00C 117.0(14) . . ?
C00H C00J C00G 117.6(14) . . ?
C8 O1 O1 56.4(10) . 6_556 ?
N00C C8 C00F 121(2) . . ?
N00C C8 O1 114.4(19) . 6_556 ?
N00C C8 O1 114.4(19) . . ?
O1 C8 C00F 114.4(18) 6_556 . ?
O1 C8 C00F 114.4(18) . . ?
O1 C8 O1 67(2) . 6_556 ?
C6 C2 H2 116.1 . . ?
C6 C2 C3 128(3) . . ?
C3 C2 H2 116.1 . . ?
C2 C6 H6 121.8 . . ?
C2 C6 C7 116(4) . . ?
C7 C6 H6 121.8 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C1 120(3) . . ?
C1 C3 H3 120.2 . . ?
C5 C5 H5 119.5 5_565 . ?
C5 C5 C1 121(8) 5_565 . ?
C1 C5 H5 119.5 . . ?
C1 C4 H4 115.6 . . ?
C1 C4 C7 129(5) . . ?
C7 C4 H4 115.6 . . ?
C5 C1 C3 116(4) . . ?
C4 C1 C3 107(4) . . ?
C4 C1 C5 137(5) . . ?
C6 C7 H7 119.6 . . ?
C4 C7 C6 121(5) . . ?
C4 C7 H7 119.6 . . ?

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
Fe02 N005 C00B C00E 180.0 . . . . ?
Fe02 N005 C00D C00I 180.0 . . . . ?
Fe02 N008 C009 C00H 180.0 3_556 . . . ?
Fe02 N008 C00A C00G 180.0 3_556 . . . ?
N005 C00B C00E C00F 0.0 . . . . ?
N005 C00D C00I C00F 0.0 . . . . ?
N008 C009 C00H C00J 0.0 . . . . ?
N008 C00A C00G C00J 0.0 . . . . ?
C009 N008 C00A C00G 0.0 . . . . ?
C009 C00H C00J N00C 180.0 . . . . ?
C009 C00H C00J C00G 0.0 . . . . ?
C00A N008 C009 C00H 0.0 . . . . ?
C00A C00G C00J N00C 180.0 . . . . ?
C00A C00G C00J C00H 0.0 . . . . ?
C00B N005 C00D C00I 0.0 . . . . ?
C00B C00E C00F C00I 0.0 . . . . ?
C00B C00E C00F C8 180.0 . . . . ?
C00D N005 C00B C00E 0.0 . . . . ?
C00E C00F C00I C00D 0.0 . . . . ?
C00E C00F C8 N00C 180.0 . . . . ?
C00E C00F C8 O1 37.5(14) . . . . ?
C00E C00F C8 O1 -37.5(14) . . . 6_556 ?
C00I C00F C8 N00C 0.0 . . . . ?
C00I C00F C8 O1 142.5(14) . . . 6_556 ?
C00I C00F C8 O1 -142.5(14) . . . . ?
C00J N00C C8 C00F 180.0 . . . . ?
C00J N00C C8 O1 -37.4(14) . . . . ?
C00J N00C C8 O1 37.4(14) . . . 6_556 ?
O1 O1 C8 N00C 107.5(18) 6_556 . . . ?
O1 O1 C8 C00F -107.6(18) 6_556 . . . ?
C8 N00C C00J C00G 0.0 . . . . ?
C8 N00C C00J C00H 180.0 . . . . ?
C8 C00F C00I C00D 180.0 . . . . ?
C2 C6 C7 C4 0.0 . . . . ?
C2 C3 C1 C5 180.0 . . . . ?
C2 C3 C1 C4 0.0 . . . . ?
C6 C2 C3 C1 0.0 . . . . ?
C3 C2 C6 C7 0.0 . . . . ?
C5 C5 C1 C3 180.0 5_565 . . . ?
C5 C5 C1 C4 0.0 5_565 . . . ?
C1 C4 C7 C6 0.0 . . . . ?
C7 C4 C1 C3 0.0 . . . . ?
C7 C4 C1 C5 180.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties'
