# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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. 
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data_2
_database_code_depnum_ccdc_archive 'CCDC 2053723'
loop_
_audit_author_name
_audit_author_address
'kaiping xie'
;Sun Yat Sen University School of Chemistry
China
;
_audit_update_record             
;
2021-01-04 deposited with the CCDC.	2021-02-24 downloaded from the CCDC.
;
_audit_creation_date             2020-12-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H26 Fe N6 Pd S4'
_chemical_formula_sum            'C42 H26 Fe N6 Pd S4'
_chemical_formula_weight         905.18
_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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.4101(5)
_cell_length_b                   8.2046(6)
_cell_length_c                   27.7540(18)
_cell_angle_alpha                90
_cell_angle_beta                 96.051(2)
_cell_angle_gamma                90
_cell_volume                     1904.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5400
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.11
_shelx_estimated_absorpt_T_max   0.916
_shelx_estimated_absorpt_T_min   0.825
_exptl_absorpt_coefficient_mu    1.113
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1285 before and 0.0470 after correction.
The Ratio of minimum to maximum transmission is 0.8663.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.18
_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  0.0359
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            11483
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.522
_diffrn_reflns_theta_min         2.618
_diffrn_ambient_temperature      119.83
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.975
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3334
_reflns_number_total             4275
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0586
_refine_ls_restrained_S_all      1.222
_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)+8.4727P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1097
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18)
;
_atom_sites_solution_hydrogens   geom
_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 0.0000 0.0000 0.5000 0.01708(13) Uani 1 2 d S . P . .
Fe1 Fe 0.5000 0.5000 0.5000 0.00982(18) Uani 1 2 d S . P . .
S1 S 0.27617(13) -0.02156(15) 0.51333(6) 0.0341(3) Uani 1 1 d . . . . .
S2 S -0.01631(13) 0.73763(15) 0.46638(5) 0.0247(3) Uani 1 1 d . . . . .
N1 N 0.5139(4) 0.4980(5) 0.42833(11) 0.0142(7) Uani 1 1 d . . . . .
N2 N 0.4056(4) 0.2877(4) 0.49824(12) 0.0121(7) Uani 1 1 d . . . . .
N3 N 0.2873(4) 0.5944(4) 0.48844(12) 0.0137(7) Uani 1 1 d . . . . .
C1 C 0.4716(5) 0.6283(6) 0.40016(15) 0.0174(9) Uani 1 1 d . . . . .
H1 H 0.4239 0.7193 0.4142 0.021 Uiso 1 1 calc R U . . .
C2 C 0.4951(6) 0.6344(6) 0.35160(16) 0.0231(10) Uani 1 1 d . . . . .
H2 H 0.4626 0.7275 0.3327 0.028 Uiso 1 1 calc R U . . .
C3 C 0.5662(5) 0.5039(7) 0.33085(16) 0.0241(10) Uani 1 1 d . . . . .
H3 H 0.5858 0.5075 0.2978 0.029 Uiso 1 1 calc R U . . .
C4 C 0.6089(5) 0.3672(6) 0.35894(15) 0.0160(9) Uani 1 1 d . . . . .
C5 C 0.5788(5) 0.3698(5) 0.40740(15) 0.0132(9) Uani 1 1 d . . . . .
H5 H 0.6056 0.2760 0.4266 0.016 Uiso 1 1 calc R U . . .
C6 C 0.6902(5) 0.2210(6) 0.34030(15) 0.0159(9) Uani 1 1 d . . . . .
C7 C 0.6047(5) 0.1179(6) 0.30620(15) 0.0188(10) Uani 1 1 d . . . . .
C8 C 0.4413(5) 0.1446(7) 0.28781(16) 0.0245(11) Uani 1 1 d . . . . .
H8 H 0.3849 0.2342 0.2995 0.029 Uiso 1 1 calc R U . . .
C9 C 0.3656(6) 0.0437(7) 0.25385(17) 0.0283(12) Uani 1 1 d . . . . .
H9 H 0.2573 0.0647 0.2421 0.034 Uiso 1 1 calc R U . . .
C10 C 0.4449(6) -0.0922(7) 0.23563(17) 0.0276(12) Uani 1 1 d . . . . .
H10 H 0.3912 -0.1597 0.2113 0.033 Uiso 1 1 calc R U . . .
C11 C 0.5984(5) -0.1246(6) 0.25335(16) 0.0218(10) Uani 1 1 d . . . . .
H11 H 0.6500 -0.2175 0.2418 0.026 Uiso 1 1 calc R U . . .
C12 C 0.6841(5) -0.0230(6) 0.28883(15) 0.0186(9) Uani 1 1 d . . . . .
C13 C 0.8430(5) -0.0548(6) 0.30625(15) 0.0191(10) Uani 1 1 d . . . . .
H13 H 0.8937 -0.1494 0.2954 0.023 Uiso 1 1 calc R U . . .
C14 C 0.9288(5) 0.0489(6) 0.33910(16) 0.0189(10) Uani 1 1 d . . . . .
C15 C 1.0938(5) 0.0219(6) 0.35516(16) 0.0247(11) Uani 1 1 d . . . . .
H15 H 1.1453 -0.0722 0.3443 0.030 Uiso 1 1 calc R U . . .
C16 C 1.1785(6) 0.1265(7) 0.38531(17) 0.0280(12) Uani 1 1 d . . . . .
H16 H 1.2877 0.1049 0.3957 0.034 Uiso 1 1 calc R U . . .
C17 C 1.1044(6) 0.2689(7) 0.40155(17) 0.0268(11) Uani 1 1 d . . . . .
H17 H 1.1653 0.3437 0.4221 0.032 Uiso 1 1 calc R U . . .
C18 C 0.9469(5) 0.2992(6) 0.38801(15) 0.0222(10) Uani 1 1 d . . . . .
H18 H 0.8991 0.3942 0.3997 0.027 Uiso 1 1 calc R U . . .
C19 C 0.8519(5) 0.1907(6) 0.35653(15) 0.0171(9) Uani 1 1 d . . . . .
C20 C 0.3473(5) 0.1626(5) 0.50460(15) 0.0140(9) Uani 1 1 d . . . . .
C21 C 0.1643(5) 0.6529(5) 0.47941(15) 0.0143(9) Uani 1 1 d . . . . .


_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 S1 2.3198(11) 3_556 ?
Pd1 S1 2.3198(11) . ?
Pd1 S2 2.3444(12) 1_545 ?
Pd1 S2 2.3444(12) 3_566 ?
Fe1 N1 2.005(3) 3_666 ?
Fe1 N1 2.005(3) . ?
Fe1 N2 1.913(4) . ?
Fe1 N2 1.913(4) 3_666 ?
Fe1 N3 1.945(4) . ?
Fe1 N3 1.945(4) 3_666 ?
S1 C20 1.652(5) . ?
S2 Pd1 2.3444(12) 1_565 ?
S2 C21 1.675(5) . ?
N1 C1 1.350(6) . ?
N1 C5 1.345(5) . ?
N2 C20 1.159(6) . ?
N3 C21 1.143(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.383(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(7) . ?
C4 C5 1.394(6) . ?
C4 C6 1.500(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.409(6) . ?
C6 C19 1.409(6) . ?
C7 C8 1.431(6) . ?
C7 C12 1.443(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.361(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.420(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.358(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.427(6) . ?
C12 C13 1.397(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(6) . ?
C14 C15 1.430(6) . ?
C14 C19 1.440(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.348(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.420(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.361(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.430(6) . ?

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
S1 Pd1 S1 180.0 3_556 . ?
S1 Pd1 S2 89.48(4) 3_556 1_545 ?
S1 Pd1 S2 90.52(4) 3_556 3_566 ?
S1 Pd1 S2 90.52(4) . 1_545 ?
S1 Pd1 S2 89.48(4) . 3_566 ?
S2 Pd1 S2 180.0 3_566 1_545 ?
N1 Fe1 N1 180.0(2) . 3_666 ?
N2 Fe1 N1 88.02(15) . 3_666 ?
N2 Fe1 N1 91.98(15) 3_666 3_666 ?
N2 Fe1 N1 88.02(15) 3_666 . ?
N2 Fe1 N1 91.98(15) . . ?
N2 Fe1 N2 180.0 . 3_666 ?
N2 Fe1 N3 90.78(14) . 3_666 ?
N2 Fe1 N3 89.22(14) . . ?
N2 Fe1 N3 90.78(14) 3_666 . ?
N2 Fe1 N3 89.22(14) 3_666 3_666 ?
N3 Fe1 N1 90.68(14) 3_666 . ?
N3 Fe1 N1 90.68(14) . 3_666 ?
N3 Fe1 N1 89.32(14) . . ?
N3 Fe1 N1 89.32(14) 3_666 3_666 ?
N3 Fe1 N3 180.00(18) . 3_666 ?
C20 S1 Pd1 106.19(14) . . ?
C21 S2 Pd1 106.35(15) . 1_565 ?
C1 N1 Fe1 121.9(3) . . ?
C5 N1 Fe1 120.2(3) . . ?
C5 N1 C1 117.6(4) . . ?
C20 N2 Fe1 169.6(3) . . ?
C21 N3 Fe1 176.5(4) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.5(4) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(4) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.3(4) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 117.8(4) . . ?
C3 C4 C6 123.5(4) . . ?
C5 C4 C6 118.7(4) . . ?
N1 C5 C4 123.5(4) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C7 C6 C4 119.5(4) . . ?
C19 C6 C4 119.4(4) . . ?
C19 C6 C7 121.0(4) . . ?
C6 C7 C8 123.4(4) . . ?
C6 C7 C12 119.0(4) . . ?
C8 C7 C12 117.7(4) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.0(5) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.4(5) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.3(4) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 121.8(5) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C7 118.7(4) . . ?
C13 C12 C7 119.6(4) . . ?
C13 C12 C11 121.7(4) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.6(4) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C15 121.9(4) . . ?
C13 C14 C19 119.6(4) . . ?
C15 C14 C19 118.4(4) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.8(5) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(4) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(5) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.3(5) . . ?
C19 C18 H18 119.3 . . ?
C6 C19 C14 119.2(4) . . ?
C6 C19 C18 122.9(4) . . ?
C18 C19 C14 117.8(4) . . ?
N2 C20 S1 176.1(4) . . ?
N3 C21 S2 179.6(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 N1 C1 C2 173.6(3) . . . . ?
Fe1 N1 C5 C4 -172.6(3) . . . . ?
N1 C1 C2 C3 -0.9(7) . . . . ?
C1 N1 C5 C4 2.1(6) . . . . ?
C1 C2 C3 C4 1.7(7) . . . . ?
C2 C3 C4 C5 -0.7(7) . . . . ?
C2 C3 C4 C6 -178.5(4) . . . . ?
C3 C4 C5 N1 -1.3(6) . . . . ?
C3 C4 C6 C7 -70.1(6) . . . . ?
C3 C4 C6 C19 108.8(5) . . . . ?
C4 C6 C7 C8 0.0(7) . . . . ?
C4 C6 C7 C12 -179.6(4) . . . . ?
C4 C6 C19 C14 179.1(4) . . . . ?
C4 C6 C19 C18 -4.1(6) . . . . ?
C5 N1 C1 C2 -1.0(6) . . . . ?
C5 C4 C6 C7 112.2(5) . . . . ?
C5 C4 C6 C19 -69.0(6) . . . . ?
C6 C4 C5 N1 176.6(4) . . . . ?
C6 C7 C8 C9 178.1(5) . . . . ?
C6 C7 C12 C11 -178.4(4) . . . . ?
C6 C7 C12 C13 0.4(6) . . . . ?
C7 C6 C19 C14 -2.1(6) . . . . ?
C7 C6 C19 C18 174.8(4) . . . . ?
C7 C8 C9 C10 0.4(8) . . . . ?
C7 C12 C13 C14 -1.8(7) . . . . ?
C8 C7 C12 C11 2.0(6) . . . . ?
C8 C7 C12 C13 -179.2(4) . . . . ?
C8 C9 C10 C11 1.7(8) . . . . ?
C9 C10 C11 C12 -1.9(7) . . . . ?
C10 C11 C12 C7 0.0(7) . . . . ?
C10 C11 C12 C13 -178.7(5) . . . . ?
C11 C12 C13 C14 176.8(4) . . . . ?
C12 C7 C8 C9 -2.3(7) . . . . ?
C12 C13 C14 C15 -176.7(4) . . . . ?
C12 C13 C14 C19 1.3(7) . . . . ?
C13 C14 C15 C16 177.0(5) . . . . ?
C13 C14 C19 C6 0.7(6) . . . . ?
C13 C14 C19 C18 -176.4(4) . . . . ?
C14 C15 C16 C17 -0.7(8) . . . . ?
C15 C14 C19 C6 178.7(4) . . . . ?
C15 C14 C19 C18 1.7(6) . . . . ?
C15 C16 C17 C18 1.7(8) . . . . ?
C16 C17 C18 C19 -1.0(7) . . . . ?
C17 C18 C19 C6 -177.6(4) . . . . ?
C17 C18 C19 C14 -0.7(7) . . . . ?
C19 C6 C7 C8 -178.8(4) . . . . ?
C19 C6 C7 C12 1.6(6) . . . . ?
C19 C14 C15 C16 -1.0(7) . . . . ?

_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_2_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2053724'
loop_
_audit_author_name
_audit_author_address
'kaiping xie'
;Sun Yat Sen University School of Chemistry
China
;
_audit_update_record             
;
2021-01-04 deposited with the CCDC.	2021-02-24 downloaded from the CCDC.
;
_audit_creation_date             2020-12-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H26 Fe N6 Pd S4'
_chemical_formula_sum            'C42 H26 Fe N6 Pd S4'
_chemical_formula_weight         905.18
_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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.6153(10)
_cell_length_b                   8.2200(10)
_cell_length_c                   28.358(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.635(4)
_cell_angle_gamma                90
_cell_volume                     1990.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5609
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.065
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0773 before and 0.0578 after correction.
The Ratio of minimum to maximum transmission is 0.8038.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.18
_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  0.0411
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            11816
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_min         2.583
_diffrn_ambient_temperature      298.03
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.979
_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           1.0
_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                3073
_reflns_number_total             4466
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4466
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0733
_refine_ls_restrained_S_all      1.225
_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)+10.7981P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1590
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18)
;
_atom_sites_solution_hydrogens   geom
_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 0.0000 0.0000 0.5000 0.0483(3) Uani 1 2 d S . P . .
Fe1 Fe 0.5000 0.5000 0.5000 0.0249(3) Uani 1 2 d S . P . .
S1 S 0.26740(19) -0.0253(2) 0.52259(12) 0.0926(10) Uani 1 1 d . . . . .
S2 S -0.0204(2) 0.7473(2) 0.46235(10) 0.0713(7) Uani 1 1 d . . . . .
N1 N 0.5172(6) 0.5084(7) 0.42391(17) 0.0372(11) Uani 1 1 d . . . . .
N2 N 0.4036(5) 0.2617(6) 0.49505(19) 0.0374(12) Uani 1 1 d . . . . .
N3 N 0.2702(6) 0.5964(7) 0.48574(19) 0.0400(13) Uani 1 1 d . . . . .
C1 C 0.4826(8) 0.6397(9) 0.3972(2) 0.0477(17) Uani 1 1 d . . . . .
H1 H 0.4364 0.7278 0.4105 0.057 Uiso 1 1 calc R U . . .
C2 C 0.5120(10) 0.6516(10) 0.3508(3) 0.063(2) Uani 1 1 d . . . . .
H2 H 0.4852 0.7451 0.3331 0.075 Uiso 1 1 calc R U . . .
C3 C 0.5809(10) 0.5237(9) 0.3313(2) 0.060(2) Uani 1 1 d . . . . .
H3 H 0.6043 0.5305 0.3003 0.071 Uiso 1 1 calc R U . . .
C4 C 0.6163(7) 0.3834(8) 0.3576(2) 0.0364(14) Uani 1 1 d . . . . .
C5 C 0.5817(7) 0.3828(8) 0.4036(2) 0.0343(13) Uani 1 1 d . . . . .
H5 H 0.6046 0.2893 0.4216 0.041 Uiso 1 1 calc R U . . .
C6 C 0.6919(8) 0.2375(8) 0.3386(2) 0.0394(15) Uani 1 1 d . . . . .
C7 C 0.6053(8) 0.1379(8) 0.3045(2) 0.0407(15) Uani 1 1 d . . . . .
C8 C 0.4453(9) 0.1677(11) 0.2866(3) 0.061(2) Uani 1 1 d . . . . .
H8 H 0.3936 0.2552 0.2983 0.073 Uiso 1 1 calc R U . . .
C9 C 0.3667(10) 0.0699(13) 0.2526(3) 0.079(3) Uani 1 1 d . . . . .
H9 H 0.2623 0.0913 0.2414 0.094 Uiso 1 1 calc R U . . .
C10 C 0.4428(11) -0.0633(12) 0.2344(3) 0.072(3) Uani 1 1 d . . . . .
H10 H 0.3894 -0.1272 0.2105 0.086 Uiso 1 1 calc R U . . .
C11 C 0.5907(10) -0.0982(11) 0.2512(3) 0.060(2) Uani 1 1 d . . . . .
H11 H 0.6372 -0.1888 0.2393 0.072 Uiso 1 1 calc R U . . .
C12 C 0.6799(8) -0.0026(9) 0.2864(2) 0.0473(16) Uani 1 1 d . . . . .
C13 C 0.8344(9) -0.0369(9) 0.3036(2) 0.0493(18) Uani 1 1 d . . . . .
H13 H 0.8813 -0.1287 0.2925 0.059 Uiso 1 1 calc R U . . .
C14 C 0.9208(8) 0.0619(9) 0.3368(2) 0.0478(17) Uani 1 1 d . . . . .
C15 C 1.0826(9) 0.0288(11) 0.3534(3) 0.065(2) Uani 1 1 d . . . . .
H15 H 1.1292 -0.0635 0.3425 0.078 Uiso 1 1 calc R U . . .
C16 C 1.1683(10) 0.1285(14) 0.3843(3) 0.078(3) Uani 1 1 d . . . . .
H16 H 1.2732 0.1057 0.3943 0.094 Uiso 1 1 calc R U . . .
C17 C 1.0979(9) 0.2682(12) 0.4013(3) 0.070(2) Uani 1 1 d . . . . .
H17 H 1.1576 0.3374 0.4224 0.084 Uiso 1 1 calc R U . . .
C18 C 0.9456(9) 0.3026(10) 0.3875(2) 0.0549(19) Uani 1 1 d . . . . .
H18 H 0.9023 0.3947 0.3997 0.066 Uiso 1 1 calc R U . . .
C19 C 0.8490(8) 0.2020(8) 0.3548(2) 0.0396(15) Uani 1 1 d . . . . .
C20 C 0.3420(6) 0.1450(8) 0.5056(2) 0.0370(15) Uani 1 1 d . . . . .
C21 C 0.1517(7) 0.6594(7) 0.4764(2) 0.0371(15) Uani 1 1 d . . . . .


_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 S1 2.3170(17) . ?
Pd1 S1 2.3170(17) 3_556 ?
Pd1 S2 2.331(2) 1_545 ?
Pd1 S2 2.331(2) 3_566 ?
Fe1 N1 2.183(5) . ?
Fe1 N1 2.183(5) 3_666 ?
Fe1 N2 2.125(5) . ?
Fe1 N2 2.125(5) 3_666 ?
Fe1 N3 2.121(5) 3_666 ?
Fe1 N3 2.121(5) . ?
S1 C20 1.638(7) . ?
S2 Pd1 2.331(2) 1_565 ?
S2 C21 1.650(6) . ?
N1 C1 1.329(8) . ?
N1 C5 1.339(7) . ?
N2 C20 1.156(8) . ?
N3 C21 1.144(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.376(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.361(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(9) . ?
C4 C5 1.376(8) . ?
C4 C6 1.499(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.402(9) . ?
C6 C19 1.401(9) . ?
C7 C8 1.426(10) . ?
C7 C12 1.449(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.364(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.409(13) . ?
C10 H10 0.9300 . ?
C10 C11 1.331(12) . ?
C11 H11 0.9300 . ?
C11 C12 1.416(10) . ?
C12 C13 1.384(10) . ?
C13 H13 0.9300 . ?
C13 C14 1.382(10) . ?
C14 C15 1.437(10) . ?
C14 C19 1.434(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.346(12) . ?
C16 H16 0.9300 . ?
C16 C17 1.414(13) . ?
C17 H17 0.9300 . ?
C17 C18 1.348(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.425(9) . ?

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
S1 Pd1 S1 180.0 . 3_556 ?
S1 Pd1 S2 93.36(7) . 1_545 ?
S1 Pd1 S2 86.64(7) . 3_566 ?
S1 Pd1 S2 86.64(7) 3_556 1_545 ?
S1 Pd1 S2 93.36(7) 3_556 3_566 ?
S2 Pd1 S2 180.0 3_566 1_545 ?
N1 Fe1 N1 180.0 3_666 . ?
N2 Fe1 N1 92.4(2) 3_666 3_666 ?
N2 Fe1 N1 87.6(2) 3_666 . ?
N2 Fe1 N1 92.4(2) . . ?
N2 Fe1 N1 87.6(2) . 3_666 ?
N2 Fe1 N2 180.0 3_666 . ?
N3 Fe1 N1 90.92(19) . 3_666 ?
N3 Fe1 N1 89.08(19) 3_666 3_666 ?
N3 Fe1 N1 89.08(19) . . ?
N3 Fe1 N1 90.92(19) 3_666 . ?
N3 Fe1 N2 90.9(2) . 3_666 ?
N3 Fe1 N2 90.9(2) 3_666 . ?
N3 Fe1 N2 89.1(2) . . ?
N3 Fe1 N2 89.1(2) 3_666 3_666 ?
N3 Fe1 N3 180.0 . 3_666 ?
C20 S1 Pd1 104.9(2) . . ?
C21 S2 Pd1 105.6(2) . 1_565 ?
C1 N1 Fe1 123.3(4) . . ?
C1 N1 C5 117.1(5) . . ?
C5 N1 Fe1 119.2(4) . . ?
C20 N2 Fe1 159.6(5) . . ?
C21 N3 Fe1 174.2(5) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.1(6) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.7(7) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.1(6) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C6 123.2(6) . . ?
C5 C4 C3 117.0(6) . . ?
C5 C4 C6 119.8(6) . . ?
N1 C5 C4 124.1(6) . . ?
N1 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
C7 C6 C4 119.8(6) . . ?
C19 C6 C4 119.7(6) . . ?
C19 C6 C7 120.5(6) . . ?
C6 C7 C8 123.1(7) . . ?
C6 C7 C12 119.3(6) . . ?
C8 C7 C12 117.7(6) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.1(8) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.4(8) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.5(8) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 118.8 . . ?
C10 C11 C12 122.4(8) . . ?
C12 C11 H11 118.8 . . ?
C11 C12 C7 117.9(7) . . ?
C13 C12 C7 119.2(6) . . ?
C13 C12 C11 122.8(7) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.7(7) . . ?
C14 C13 H13 119.1 . . ?
C13 C14 C15 121.5(7) . . ?
C13 C14 C19 119.7(6) . . ?
C19 C14 C15 118.7(7) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.5(8) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(8) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.1(8) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 119.1 . . ?
C17 C18 C19 121.9(8) . . ?
C19 C18 H18 119.1 . . ?
C6 C19 C14 119.5(6) . . ?
C6 C19 C18 123.3(6) . . ?
C18 C19 C14 117.1(6) . . ?
N2 C20 S1 175.7(6) . . ?
N3 C21 S2 178.9(7) . . ?

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 N1 C1 C2 171.6(6) . . . . ?
Fe1 N1 C5 C4 -171.5(5) . . . . ?
N1 C1 C2 C3 -0.6(13) . . . . ?
C1 N1 C5 C4 1.2(10) . . . . ?
C1 C2 C3 C4 1.8(13) . . . . ?
C2 C3 C4 C5 -1.4(12) . . . . ?
C2 C3 C4 C6 179.9(7) . . . . ?
C3 C4 C5 N1 -0.1(10) . . . . ?
C3 C4 C6 C7 -72.7(9) . . . . ?
C3 C4 C6 C19 107.0(8) . . . . ?
C4 C6 C7 C8 -0.2(10) . . . . ?
C4 C6 C7 C12 179.9(6) . . . . ?
C4 C6 C19 C14 179.7(6) . . . . ?
C4 C6 C19 C18 -3.0(10) . . . . ?
C5 N1 C1 C2 -0.8(11) . . . . ?
C5 C4 C6 C7 108.6(7) . . . . ?
C5 C4 C6 C19 -71.6(8) . . . . ?
C6 C4 C5 N1 178.6(6) . . . . ?
C6 C7 C8 C9 178.3(8) . . . . ?
C6 C7 C12 C11 -178.3(6) . . . . ?
C6 C7 C12 C13 1.0(10) . . . . ?
C7 C6 C19 C14 -0.6(9) . . . . ?
C7 C6 C19 C18 176.8(6) . . . . ?
C7 C8 C9 C10 0.0(14) . . . . ?
C7 C12 C13 C14 -1.7(10) . . . . ?
C8 C7 C12 C11 1.8(10) . . . . ?
C8 C7 C12 C13 -178.9(7) . . . . ?
C8 C9 C10 C11 2.0(15) . . . . ?
C9 C10 C11 C12 -2.0(14) . . . . ?
C10 C11 C12 C7 0.1(11) . . . . ?
C10 C11 C12 C13 -179.1(8) . . . . ?
C11 C12 C13 C14 177.6(7) . . . . ?
C12 C7 C8 C9 -1.8(11) . . . . ?
C12 C13 C14 C15 -177.9(7) . . . . ?
C12 C13 C14 C19 1.2(10) . . . . ?
C13 C14 C15 C16 177.4(8) . . . . ?
C13 C14 C19 C6 -0.1(10) . . . . ?
C13 C14 C19 C18 -177.6(6) . . . . ?
C14 C15 C16 C17 0.7(14) . . . . ?
C15 C14 C19 C6 179.1(7) . . . . ?
C15 C14 C19 C18 1.6(10) . . . . ?
C15 C16 C17 C18 0.6(15) . . . . ?
C16 C17 C18 C19 -0.8(13) . . . . ?
C17 C18 C19 C6 -177.7(7) . . . . ?
C17 C18 C19 C14 -0.3(11) . . . . ?
C19 C6 C7 C8 -180.0(7) . . . . ?
C19 C6 C7 C12 0.1(9) . . . . ?
C19 C14 C15 C16 -1.8(12) . . . . ?

_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 2053725'
loop_
_audit_author_name
_audit_author_address
'kaiping xie'
;Sun Yat Sen University School of Chemistry
China
;
_audit_update_record             
;
2021-01-04 deposited with the CCDC.	2021-02-24 downloaded from the CCDC.
;
_audit_creation_date             2021-01-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H26 Fe N6 Pd S4'
_chemical_formula_sum            'C42 H26 Fe N6 Pd S4'
_chemical_formula_weight         905.18
_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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.4109(4)
_cell_length_b                   8.8655(5)
_cell_length_c                   25.4574(15)
_cell_angle_alpha                90
_cell_angle_beta                 94.051(2)
_cell_angle_gamma                90
_cell_volume                     1893.53(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      0.746
_cell_measurement_theta_min      0.705
_shelx_estimated_absorpt_T_max   0.877
_shelx_estimated_absorpt_T_min   0.807
_exptl_absorpt_coefficient_mu    1.119
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0755 before and 0.0436 after correction.
The Ratio of minimum to maximum transmission is 0.9449.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            40286
_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         27.555
_diffrn_reflns_theta_min         2.502
_diffrn_ambient_temperature      149.99
_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           1.0
_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                3816
_reflns_number_total             4365
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.296
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4365
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.296
_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)+8.3967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.0986
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C2(H2), C1(H1), C18(H18), C17(H17), C16(H16), C15(H15),
 C13(H13), C11(H11), C10(H10), C9(H9), C8(H8)
;
_atom_sites_solution_hydrogens   geom
_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 0.5000 0.0000 0.5000 0.01396(10) Uani 1 2 d S . P . .
Fe1 Fe 1.0000 0.5000 0.5000 0.01291(15) Uani 1 2 d S . P . .
S1 S 0.48339(11) 0.25888(12) 0.51854(5) 0.0267(2) Uani 1 1 d . . . . .
S2 S 0.77198(11) 1.00616(12) 0.52710(4) 0.0260(2) Uani 1 1 d . . . . .
N2 N 0.7920(4) 0.3842(4) 0.52565(13) 0.0198(7) Uani 1 1 d . . . . .
N3 N 0.9030(4) 0.7137(4) 0.52215(13) 0.0175(7) Uani 1 1 d . . . . .
N1 N 0.8781(4) 0.5304(3) 0.42287(12) 0.0158(6) Uani 1 1 d . . . . .
C20 C 0.6672(4) 0.3296(4) 0.52338(15) 0.0165(7) Uani 1 1 d . . . . .
C21 C 0.8447(4) 0.8316(4) 0.52395(14) 0.0153(7) Uani 1 1 d . . . . .
C5 C 0.7820(5) 0.4229(5) 0.40147(16) 0.0271(9) Uani 1 1 d . . . . .
H5 H 0.7710 0.3314 0.4203 0.033 Uiso 1 1 calc R U . . .
C4 C 0.6977(5) 0.4398(5) 0.35284(16) 0.0277(10) Uani 1 1 d . . . . .
H4 H 0.6314 0.3607 0.3388 0.033 Uiso 1 1 calc R U . . .
C3 C 0.7111(5) 0.5713(5) 0.32536(14) 0.0195(8) Uani 1 1 d . . . . .
C2 C 0.8118(5) 0.6820(5) 0.34723(16) 0.0228(8) Uani 1 1 d . . . . .
H2 H 0.8262 0.7739 0.3289 0.027 Uiso 1 1 calc R U . . .
C1 C 0.8910(5) 0.6576(5) 0.39583(15) 0.0215(8) Uani 1 1 d . . . . .
H1 H 0.9577 0.7353 0.4107 0.026 Uiso 1 1 calc R U . . .
C6 C 0.6194(5) 0.5972(5) 0.27382(15) 0.0200(8) Uani 1 1 d . . . . .
C19 C 0.4612(5) 0.6517(5) 0.27362(16) 0.0230(8) Uani 1 1 d . . . . .
C18 C 0.3840(5) 0.6782(5) 0.32078(17) 0.0291(10) Uani 1 1 d . . . . .
H18 H 0.4367 0.6521 0.3538 0.035 Uiso 1 1 calc R U . . .
C17 C 0.2364(5) 0.7402(6) 0.3192(2) 0.0396(12) Uani 1 1 d . . . . .
H17 H 0.1865 0.7563 0.3511 0.047 Uiso 1 1 calc R U . . .
C16 C 0.1560(6) 0.7811(6) 0.2706(2) 0.0411(13) Uani 1 1 d . . . . .
H16 H 0.0547 0.8286 0.2702 0.049 Uiso 1 1 calc R U . . .
C15 C 0.2225(5) 0.7530(6) 0.2250(2) 0.0386(12) Uani 1 1 d . . . . .
H15 H 0.1656 0.7785 0.1926 0.046 Uiso 1 1 calc R U . . .
C14 C 0.3772(5) 0.6854(5) 0.22411(17) 0.0270(9) Uani 1 1 d . . . . .
C13 C 0.4460(5) 0.6573(5) 0.17766(16) 0.0277(9) Uani 1 1 d . . . . .
H13 H 0.3871 0.6773 0.1452 0.033 Uiso 1 1 calc R U . . .
C12 C 0.6003(5) 0.6001(5) 0.17722(16) 0.0251(9) Uani 1 1 d . . . . .
C11 C 0.6744(6) 0.5721(6) 0.12943(17) 0.0330(11) Uani 1 1 d . . . . .
H11 H 0.6137 0.5828 0.0967 0.040 Uiso 1 1 calc R U . . .
C10 C 0.8290(6) 0.5306(6) 0.12968(18) 0.0378(12) Uani 1 1 d . . . . .
H10 H 0.8762 0.5138 0.0974 0.045 Uiso 1 1 calc R U . . .
C9 C 0.9208(6) 0.5120(6) 0.17823(18) 0.0338(10) Uani 1 1 d . . . . .
H9 H 1.0306 0.4870 0.1781 0.041 Uiso 1 1 calc R U . . .
C8 C 0.8538(5) 0.5295(5) 0.22492(17) 0.0259(9) Uani 1 1 d . . . . .
H8 H 0.9158 0.5112 0.2569 0.031 Uiso 1 1 calc R U . . .
C7 C 0.6911(5) 0.5753(5) 0.22648(15) 0.0214(8) Uani 1 1 d . . . . .


_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 S1 2.3493(10) . ?
Pd1 S1 2.3493(10) 3_656 ?
Pd1 S2 2.3429(9) 3_666 ?
Pd1 S2 2.3429(9) 1_545 ?
Fe1 N2 2.168(3) 3_766 ?
Fe1 N2 2.168(3) . ?
Fe1 N3 2.154(3) 3_766 ?
Fe1 N3 2.154(3) . ?
Fe1 N1 2.167(3) . ?
Fe1 N1 2.167(3) 3_766 ?
S1 C20 1.665(4) . ?
S2 Pd1 2.3429(9) 1_565 ?
S2 C21 1.668(4) . ?
N2 C20 1.154(5) . ?
N3 C21 1.157(5) . ?
N1 C5 1.340(5) . ?
N1 C1 1.330(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.391(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.369(6) . ?
C3 C2 1.387(6) . ?
C3 C6 1.492(5) . ?
C2 H2 0.9500 . ?
C2 C1 1.380(5) . ?
C1 H1 0.9500 . ?
C6 C19 1.415(6) . ?
C6 C7 1.399(5) . ?
C19 C18 1.424(6) . ?
C19 C14 1.432(6) . ?
C18 H18 0.9500 . ?
C18 C17 1.356(6) . ?
C17 H17 0.9500 . ?
C17 C16 1.414(7) . ?
C16 H16 0.9500 . ?
C16 C15 1.349(7) . ?
C15 H15 0.9500 . ?
C15 C14 1.434(6) . ?
C14 C13 1.375(6) . ?
C13 H13 0.9500 . ?
C13 C12 1.394(6) . ?
C12 C11 1.427(6) . ?
C12 C7 1.438(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.351(7) . ?
C10 H10 0.9500 . ?
C10 C9 1.420(7) . ?
C9 H9 0.9500 . ?
C9 C8 1.360(6) . ?
C8 H8 0.9500 . ?
C8 C7 1.430(6) . ?

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
S1 Pd1 S1 180.0 . 3_656 ?
S2 Pd1 S1 90.64(4) 3_666 . ?
S2 Pd1 S1 89.36(4) 3_666 3_656 ?
S2 Pd1 S1 90.64(4) 1_545 3_656 ?
S2 Pd1 S1 89.36(4) 1_545 . ?
S2 Pd1 S2 180.00(5) 3_666 1_545 ?
N2 Fe1 N2 180.00(17) 3_766 . ?
N3 Fe1 N2 89.49(12) 3_766 . ?
N3 Fe1 N2 90.51(12) 3_766 3_766 ?
N3 Fe1 N2 90.51(12) . . ?
N3 Fe1 N2 89.49(12) . 3_766 ?
N3 Fe1 N3 180.00(8) 3_766 . ?
N3 Fe1 N1 92.05(12) . 3_766 ?
N3 Fe1 N1 92.05(12) 3_766 . ?
N3 Fe1 N1 87.95(12) 3_766 3_766 ?
N3 Fe1 N1 87.95(12) . . ?
N1 Fe1 N2 89.51(12) 3_766 3_766 ?
N1 Fe1 N2 89.52(12) . . ?
N1 Fe1 N2 90.48(12) . 3_766 ?
N1 Fe1 N2 90.49(12) 3_766 . ?
N1 Fe1 N1 180.0 3_766 . ?
C20 S1 Pd1 108.34(13) . . ?
C21 S2 Pd1 108.53(13) . 1_565 ?
C20 N2 Fe1 159.1(3) . . ?
C21 N3 Fe1 167.1(3) . . ?
C5 N1 Fe1 120.9(3) . . ?
C1 N1 Fe1 121.6(2) . . ?
C1 N1 C5 117.5(3) . . ?
N2 C20 S1 177.0(4) . . ?
N3 C21 S2 176.4(3) . . ?
N1 C5 H5 118.6 . . ?
N1 C5 C4 122.7(4) . . ?
C4 C5 H5 118.6 . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 H4 120.3 . . ?
C4 C3 C2 117.9(4) . . ?
C4 C3 C6 121.6(4) . . ?
C2 C3 C6 120.5(4) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 C3 119.4(4) . . ?
C1 C2 H2 120.3 . . ?
N1 C1 C2 123.0(4) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C19 C6 C3 118.9(4) . . ?
C7 C6 C3 120.6(3) . . ?
C7 C6 C19 120.5(4) . . ?
C6 C19 C18 122.5(4) . . ?
C6 C19 C14 118.7(4) . . ?
C18 C19 C14 118.8(4) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 C19 120.9(4) . . ?
C17 C18 H18 119.5 . . ?
C18 C17 H17 119.7 . . ?
C18 C17 C16 120.6(5) . . ?
C16 C17 H17 119.7 . . ?
C17 C16 H16 119.8 . . ?
C15 C16 C17 120.3(4) . . ?
C15 C16 H16 119.8 . . ?
C16 C15 H15 119.3 . . ?
C16 C15 C14 121.5(4) . . ?
C14 C15 H15 119.3 . . ?
C19 C14 C15 117.8(4) . . ?
C13 C14 C19 120.5(4) . . ?
C13 C14 C15 121.7(4) . . ?
C14 C13 H13 119.3 . . ?
C14 C13 C12 121.4(4) . . ?
C12 C13 H13 119.3 . . ?
C13 C12 C11 122.2(4) . . ?
C13 C12 C7 119.1(4) . . ?
C11 C12 C7 118.7(4) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 C12 121.4(4) . . ?
C10 C11 H11 119.3 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0(4) . . ?
C9 C10 H10 120.0 . . ?
C10 C9 H9 119.5 . . ?
C8 C9 C10 120.9(4) . . ?
C8 C9 H9 119.5 . . ?
C9 C8 H8 119.6 . . ?
C9 C8 C7 120.9(4) . . ?
C7 C8 H8 119.6 . . ?
C6 C7 C12 119.7(4) . . ?
C6 C7 C8 122.3(4) . . ?
C8 C7 C12 118.0(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
Fe1 N1 C5 C4 177.9(3) . . . . ?
Fe1 N1 C1 C2 -178.3(3) . . . . ?
N1 C5 C4 C3 -0.5(7) . . . . ?
C5 N1 C1 C2 -0.7(6) . . . . ?
C5 C4 C3 C2 1.2(6) . . . . ?
C5 C4 C3 C6 -178.1(4) . . . . ?
C4 C3 C2 C1 -1.5(6) . . . . ?
C4 C3 C6 C19 84.5(5) . . . . ?
C4 C3 C6 C7 -98.7(5) . . . . ?
C3 C2 C1 N1 1.3(6) . . . . ?
C3 C6 C19 C18 -2.2(6) . . . . ?
C3 C6 C19 C14 176.1(4) . . . . ?
C3 C6 C7 C12 179.7(4) . . . . ?
C3 C6 C7 C8 -0.7(6) . . . . ?
C2 C3 C6 C19 -94.7(5) . . . . ?
C2 C3 C6 C7 82.1(5) . . . . ?
C1 N1 C5 C4 0.3(7) . . . . ?
C6 C3 C2 C1 177.7(4) . . . . ?
C6 C19 C18 C17 175.5(5) . . . . ?
C6 C19 C14 C15 -174.6(4) . . . . ?
C6 C19 C14 C13 3.5(7) . . . . ?
C19 C6 C7 C12 -3.6(6) . . . . ?
C19 C6 C7 C8 175.9(4) . . . . ?
C19 C18 C17 C16 -0.5(8) . . . . ?
C19 C14 C13 C12 -2.1(7) . . . . ?
C18 C19 C14 C15 3.7(6) . . . . ?
C18 C19 C14 C13 -178.1(4) . . . . ?
C18 C17 C16 C15 2.9(8) . . . . ?
C17 C16 C15 C14 -1.8(8) . . . . ?
C16 C15 C14 C19 -1.5(8) . . . . ?
C16 C15 C14 C13 -179.6(5) . . . . ?
C15 C14 C13 C12 176.0(5) . . . . ?
C14 C19 C18 C17 -2.8(7) . . . . ?
C14 C13 C12 C11 -179.2(4) . . . . ?
C14 C13 C12 C7 -2.3(7) . . . . ?
C13 C12 C11 C10 173.5(5) . . . . ?
C13 C12 C7 C6 5.1(6) . . . . ?
C13 C12 C7 C8 -174.5(4) . . . . ?
C12 C11 C10 C9 0.8(8) . . . . ?
C11 C12 C7 C6 -177.9(4) . . . . ?
C11 C12 C7 C8 2.5(6) . . . . ?
C11 C10 C9 C8 2.7(8) . . . . ?
C10 C9 C8 C7 -3.5(7) . . . . ?
C9 C8 C7 C6 -178.8(4) . . . . ?
C9 C8 C7 C12 0.8(6) . . . . ?
C7 C6 C19 C18 -178.9(4) . . . . ?
C7 C6 C19 C14 -0.6(6) . . . . ?
C7 C12 C11 C10 -3.4(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
