# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_2
_database_code_depnum_ccdc_archive 'CCDC 2115656'
loop_
_audit_author_name
_audit_author_address
Yao
;DLUT
China
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2024-03-20 downloaded from the CCDC.
;
_audit_creation_date             2021-10-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H20 Fe N8 Pt S2'
_chemical_formula_sum            'C32 H20 Fe N8 Pt S2'
_chemical_formula_weight         831.62
_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'
Pt Pt -1.7033 8.3905 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9181(14)
_cell_length_b                   10.0624(14)
_cell_length_c                   10.0943(14)
_cell_angle_alpha                62.119(4)
_cell_angle_beta                 67.075(4)
_cell_angle_gamma                84.233(4)
_cell_volume                     816.0(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      27.565
_cell_measurement_theta_min      2.471
_shelx_estimated_absorpt_T_max   0.473
_shelx_estimated_absorpt_T_min   0.322
_exptl_absorpt_coefficient_mu    4.889
_exptl_absorpt_correction_T_max  0.2687
_exptl_absorpt_correction_T_min  0.1934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1017 before and 0.0644 after correction. The Ratio of minimum to maximum transmission is 0.7198. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.853
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16728
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.853
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.686
_diffrn_reflns_theta_min         2.241
_diffrn_ambient_temperature      250.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.853
_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                5047
_reflns_number_total             5127
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         6.165
_refine_diff_density_min         -4.399
_refine_diff_density_rms         0.292
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5127
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      1.065
_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)+(0.1255P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1505
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N5) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(N4) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=Sof(C4)=Sof(H4)=Sof(C3)=Sof(H3)=1-FVAR(1)
 Sof(C11)=Sof(H11)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=Sof(C8)=Sof(H8)=FVAR(1)
 Sof(C23)=Sof(H23)=Sof(C22)=Sof(H22)=Sof(C21)=Sof(H21)=Sof(C24)=Sof(H24)=1-
 FVAR(2)
 Sof(C20)=Sof(H20)=Sof(C19)=Sof(H19)=Sof(C18)=Sof(H18)=Sof(C17)=Sof(H17)=FVAR(2)
 Sof(C2A)=Sof(N4)=1-FVAR(3)
 Sof(N5)=Sof(C2)=FVAR(3)
4.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C12(H12), C20(H20), C6(H6), C7(H7), C23(H23), C4(H4), C19(H19),
 C22(H22), C21(H21), C3(H3), C18(H18), C24(H24), C17(H17), C11(H11), C9(H9),
 C10(H10), C8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.000000 1.000000 0.000000 0.03424(11) Uani 1 2 d S T P . .
Fe1 Fe 0.000000 1.000000 0.500000 0.0463(3) Uani 1 2 d S T P A .
S1 S 0.4322(3) 0.1686(3) 0.8965(4) 0.0878(10) Uani 1 1 d . . . . .
N2 N 0.1411(7) 0.8196(7) 0.5800(7) 0.0477(12) Uani 1 1 d . . . . .
N1 N 0.8241(10) 0.8246(8) 0.5885(11) 0.066(2) Uani 1 1 d . . . . .
C5 C 0.6207(11) 0.5811(10) 0.7032(14) 0.066(2) Uani 1 1 d . . . . .
N3 N 0.0780(9) 1.0069(10) 0.2674(10) 0.065(2) Uani 1 1 d . . . . .
C16 C 0.3009(8) 0.5762(8) 0.6962(8) 0.0529(16) Uani 1 1 d . . . . .
C1 C 0.0555(7) 1.0051(8) 0.1653(9) 0.0472(12) Uani 1 1 d . . . . .
C14 C 0.5238(10) 0.4481(9) 0.7642(11) 0.0574(17) Uani 1 1 d . . . . .
C13 C 0.3816(8) 0.4438(9) 0.7595(9) 0.0561(18) Uani 1 1 d . . . . .
C15 C 0.5625(11) 0.3030(10) 0.8354(13) 0.069(2) Uani 1 1 d . . . . .
H15 H 0.652408 0.281744 0.848338 0.083 Uiso 1 1 calc R . . . .
C12 C 0.3207(9) 0.3006(10) 0.8283(14) 0.087(4) Uani 1 1 d . . . . .
H12 H 0.227217 0.276687 0.837439 0.104 Uiso 1 1 calc R . . . .
C20 C 0.2716(15) 0.6713(15) 0.7491(18) 0.047(3) Uani 0.505(13) 1 d . . . A 1
H20 H 0.303297 0.660769 0.829654 0.057 Uiso 0.505(13) 1 calc R . . A 1
C6 C 0.6251(12) 0.6956(12) 0.5803(15) 0.041(2) Uani 0.524(12) 1 d . . . B 2
H6 H 0.565057 0.703124 0.524976 0.050 Uiso 0.524(12) 1 calc R . . B 2
C7 C 0.7252(12) 0.8129(12) 0.5292(14) 0.041(2) Uani 0.524(12) 1 d . . . B 2
H7 H 0.725540 0.901082 0.436600 0.049 Uiso 0.524(12) 1 calc R . . B 2
C23 C 0.2936(13) 0.8326(12) 0.4820(15) 0.042(2) Uani 0.495(13) 1 d . . . A 2
H23 H 0.337397 0.918661 0.380965 0.050 Uiso 0.495(13) 1 calc R . . A 2
C4 C 0.6800(15) 0.5639(14) 0.8179(17) 0.049(3) Uani 0.524(12) 1 d . . . B 2
H4 H 0.656335 0.479542 0.921087 0.059 Uiso 0.524(12) 1 calc R . . B 2
C19 C 0.1930(13) 0.7913(13) 0.6898(16) 0.042(2) Uani 0.505(13) 1 d . . . A 1
H19 H 0.175485 0.859101 0.733205 0.050 Uiso 0.505(13) 1 calc R . . A 1
C22 C 0.0879(14) 0.7131(14) 0.7209(16) 0.047(3) Uani 0.495(13) 1 d . . . A 2
H22 H -0.008784 0.715678 0.787817 0.056 Uiso 0.495(13) 1 calc R . . A 2
C21 C 0.1623(13) 0.5913(13) 0.7850(16) 0.046(3) Uani 0.495(13) 1 d . . . A 2
H21 H 0.115362 0.516673 0.893514 0.055 Uiso 0.495(13) 1 calc R . . A 2
C3 C 0.7770(15) 0.6878(14) 0.7571(15) 0.047(2) Uani 0.524(12) 1 d . . . B 2
H3 H 0.818051 0.687482 0.826945 0.056 Uiso 0.524(12) 1 calc R . . B 2
C18 C 0.1479(16) 0.6983(14) 0.5423(18) 0.048(3) Uani 0.505(13) 1 d . . . A 1
H18 H 0.096401 0.701145 0.480242 0.057 Uiso 0.505(13) 1 calc R . . A 1
C24 C 0.3767(13) 0.7144(13) 0.5396(15) 0.044(3) Uani 0.495(13) 1 d . . . A 2
H24 H 0.478440 0.722080 0.480680 0.053 Uiso 0.495(13) 1 calc R . . A 2
C17 C 0.2271(17) 0.5772(14) 0.593(2) 0.051(3) Uani 0.505(13) 1 d . . . A 1
H17 H 0.233887 0.499808 0.564170 0.061 Uiso 0.505(13) 1 calc R . . A 1
C11 C 0.7043(14) 0.8302(13) 0.6587(16) 0.041(2) Uani 0.476(12) 1 d . . . B 1
H11 H 0.676311 0.914338 0.676571 0.049 Uiso 0.476(12) 1 calc R . . B 1
C9 C 0.7845(14) 0.6058(13) 0.5752(18) 0.044(3) Uani 0.476(12) 1 d . . . B 1
H9 H 0.816553 0.535284 0.535738 0.053 Uiso 0.476(12) 1 calc R . . B 1
C10 C 0.6000(12) 0.7155(14) 0.7177(16) 0.041(2) Uani 0.476(12) 1 d . . . B 1
H10 H 0.502924 0.727512 0.774668 0.050 Uiso 0.476(12) 1 calc R . . B 1
C8 C 0.8818(13) 0.7271(14) 0.5196(17) 0.044(3) Uani 0.476(12) 1 d . . . B 1
H8 H 0.978410 0.743270 0.442269 0.053 Uiso 0.476(12) 1 calc R . . B 1
C2A C 0.0633(18) 0.7929(18) 0.0753(19) 0.045(3) Uani 0.415(18) 1 d . U . C 2
N4 N 0.094(2) 0.6698(19) 0.123(3) 0.065(5) Uani 0.415(18) 1 d . U . C 2
N5 N 0.267(2) 0.821(3) -0.087(3) 0.099(6) Uani 0.585(18) 1 d . U . C 1
C2 C 0.1674(17) 0.8876(16) -0.0457(19) 0.060(3) Uiso 0.585(18) 1 d . . . C 1


_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
Pt1 C1 1.973(6) . ?
Pt1 C1 1.973(6) 2_575 ?
Pt1 C2A 1.985(15) . ?
Pt1 C2A 1.985(15) 2_575 ?
Pt1 C2 1.940(14) 2_575 ?
Pt1 C2 1.940(14) . ?
Fe1 N2 2.215(4) . ?
Fe1 N2 2.215(4) 2_576 ?
Fe1 N1 2.211(8) 1_455 ?
Fe1 N1 2.211(8) 2_676 ?
Fe1 N3 2.135(7) 2_576 ?
Fe1 N3 2.135(7) . ?
S1 C15 1.683(12) . ?
S1 C12 1.704(7) . ?
N2 C23 1.428(13) . ?
N2 C19 1.302(12) . ?
N2 C22 1.246(13) . ?
N2 C18 1.427(14) . ?
N1 C7 1.371(12) . ?
N1 C3 1.526(15) . ?
N1 C11 1.133(15) . ?
N1 C8 1.410(14) . ?
C5 C14 1.456(14) . ?
C5 C6 1.224(15) . ?
C5 C4 1.427(15) . ?
C5 C9 1.586(17) . ?
C5 C10 1.413(14) . ?
N3 C1 1.144(8) . ?
C16 C13 1.487(8) . ?
C16 C20 1.260(15) . ?
C16 C21 1.357(13) . ?
C16 C24 1.492(14) . ?
C16 C17 1.483(15) . ?
C14 C13 1.434(11) . ?
C14 C15 1.385(9) . ?
C13 C12 1.355(14) . ?
C15 H15 0.9400 . ?
C12 H12 0.9400 . ?
C20 H20 0.9400 . ?
C20 C19 1.387(14) . ?
C6 H6 0.9400 . ?
C6 C7 1.383(15) . ?
C7 H7 0.9400 . ?
C23 H23 0.9400 . ?
C23 C24 1.400(14) . ?
C4 H4 0.9400 . ?
C4 C3 1.387(18) . ?
C19 H19 0.9400 . ?
C22 H22 0.9400 . ?
C22 C21 1.383(14) . ?
C21 H21 0.9400 . ?
C3 H3 0.9400 . ?
C18 H18 0.9400 . ?
C18 C17 1.379(15) . ?
C24 H24 0.9400 . ?
C17 H17 0.9400 . ?
C11 H11 0.9400 . ?
C11 C10 1.369(17) . ?
C9 H9 0.9400 . ?
C9 C8 1.382(18) . ?
C10 H10 0.9400 . ?
C8 H8 0.9400 . ?
C2A N4 1.16(2) . ?
N5 C2 1.19(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 C1 180.0(4) . 2_575 ?
C1 Pt1 C2A 95.2(5) . 2_575 ?
C1 Pt1 C2A 95.2(5) 2_575 . ?
C1 Pt1 C2A 84.8(5) . . ?
C1 Pt1 C2A 84.8(5) 2_575 2_575 ?
C2 Pt1 C1 91.8(5) 2_575 . ?
C2 Pt1 C1 91.8(5) . 2_575 ?
C2 Pt1 C1 88.2(5) . . ?
C2 Pt1 C1 88.2(5) 2_575 2_575 ?
C2 Pt1 C2A 142.5(7) . 2_575 ?
C2 Pt1 C2A 37.5(7) 2_575 2_575 ?
C2 Pt1 C2 180.0 2_575 . ?
N2 Fe1 N2 180.0 . 2_576 ?
N1 Fe1 N2 90.8(2) 1_455 2_576 ?
N1 Fe1 N2 89.2(2) 1_455 . ?
N1 Fe1 N2 89.2(2) 2_676 2_576 ?
N1 Fe1 N2 90.8(2) 2_676 . ?
N1 Fe1 N1 180.0 2_676 1_455 ?
N3 Fe1 N2 91.1(2) 2_576 2_576 ?
N3 Fe1 N2 91.1(2) . . ?
N3 Fe1 N2 88.9(2) . 2_576 ?
N3 Fe1 N2 88.9(2) 2_576 . ?
N3 Fe1 N1 88.6(3) 2_576 2_676 ?
N3 Fe1 N1 91.4(3) 2_576 1_455 ?
N3 Fe1 N1 88.6(3) . 1_455 ?
N3 Fe1 N1 91.4(3) . 2_676 ?
N3 Fe1 N3 180.0 . 2_576 ?
C15 S1 C12 91.7(5) . . ?
C23 N2 Fe1 121.4(6) . . ?
C19 N2 Fe1 126.5(6) . . ?
C19 N2 C18 113.3(7) . . ?
C22 N2 Fe1 118.1(6) . . ?
C22 N2 C23 120.0(8) . . ?
C18 N2 Fe1 118.2(6) . . ?
C7 N1 C3 104.1(9) . . ?
C11 N1 Fe1 122.6(7) . 1_655 ?
C11 N1 C8 127.4(10) . . ?
C8 N1 Fe1 109.1(7) . 1_655 ?
C14 C5 C9 120.7(7) . . ?
C6 C5 C14 119.6(8) . . ?
C6 C5 C4 128.3(10) . . ?
C4 C5 C14 111.1(9) . . ?
C10 C5 C14 134.0(9) . . ?
C10 C5 C9 104.9(9) . . ?
C1 N3 Fe1 150.3(7) . . ?
C13 C16 C24 121.4(7) . . ?
C20 C16 C13 122.4(8) . . ?
C20 C16 C17 118.8(8) . . ?
C21 C16 C13 123.4(7) . . ?
C21 C16 C24 114.5(7) . . ?
C17 C16 C13 117.6(8) . . ?
N3 C1 Pt1 175.5(7) . . ?
C13 C14 C5 127.6(6) . . ?
C15 C14 C5 122.0(7) . . ?
C15 C14 C13 110.4(8) . . ?
C14 C13 C16 126.4(8) . . ?
C12 C13 C16 121.3(8) . . ?
C12 C13 C14 112.2(6) . . ?
S1 C15 H15 123.5 . . ?
C14 C15 S1 113.1(7) . . ?
C14 C15 H15 123.5 . . ?
S1 C12 H12 123.7 . . ?
C13 C12 S1 112.6(7) . . ?
C13 C12 H12 123.7 . . ?
C16 C20 H20 119.6 . . ?
C16 C20 C19 120.7(11) . . ?
C19 C20 H20 119.6 . . ?
C5 C6 H6 122.6 . . ?
C5 C6 C7 114.9(10) . . ?
C7 C6 H6 122.6 . . ?
N1 C7 C6 132.0(10) . . ?
N1 C7 H7 114.0 . . ?
C6 C7 H7 114.0 . . ?
N2 C23 H23 120.7 . . ?
C24 C23 N2 118.6(10) . . ?
C24 C23 H23 120.7 . . ?
C5 C4 H4 124.4 . . ?
C3 C4 C5 111.2(11) . . ?
C3 C4 H4 124.4 . . ?
N2 C19 C20 126.5(10) . . ?
N2 C19 H19 116.7 . . ?
C20 C19 H19 116.7 . . ?
N2 C22 H22 117.9 . . ?
N2 C22 C21 124.1(11) . . ?
C21 C22 H22 117.9 . . ?
C16 C21 C22 122.0(11) . . ?
C16 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
N1 C3 H3 116.7 . . ?
C4 C3 N1 126.7(10) . . ?
C4 C3 H3 116.7 . . ?
N2 C18 H18 118.7 . . ?
C17 C18 N2 122.6(11) . . ?
C17 C18 H18 118.7 . . ?
C16 C24 H24 120.6 . . ?
C23 C24 C16 118.9(10) . . ?
C23 C24 H24 120.6 . . ?
C16 C17 H17 121.9 . . ?
C18 C17 C16 116.1(10) . . ?
C18 C17 H17 121.9 . . ?
N1 C11 H11 119.7 . . ?
N1 C11 C10 120.6(11) . . ?
C10 C11 H11 119.7 . . ?
C5 C9 H9 118.8 . . ?
C8 C9 C5 122.4(10) . . ?
C8 C9 H9 118.8 . . ?
C5 C10 H10 116.1 . . ?
C11 C10 C5 127.8(10) . . ?
C11 C10 H10 116.1 . . ?
N1 C8 H8 122.8 . . ?
C9 C8 N1 114.4(11) . . ?
C9 C8 H8 122.8 . . ?
N4 C2A Pt1 177.2(18) . . ?
N5 C2 Pt1 173.0(16) . . ?

_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 2115657'
loop_
_audit_author_name
_audit_author_address
Yao
;DLUT
China
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2024-03-20 downloaded from the CCDC.
;
_audit_creation_date             2021-10-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C31.97 H19.97 Fe N8 Pt S2'
_chemical_formula_sum            'C31.97 H19.97 Fe N8 Pt S2'
_chemical_formula_weight         831.23
_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'
Pt Pt -1.7033 8.3905 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6426(18)
_cell_length_b                   9.8263(18)
_cell_length_c                   9.9421(18)
_cell_angle_alpha                70.337(3)
_cell_angle_beta                 62.736(2)
_cell_angle_gamma                86.482(3)
_cell_volume                     783.7(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9477
_cell_measurement_temperature    124.99
_cell_measurement_theta_max      27.613
_cell_measurement_theta_min      2.391
_shelx_estimated_absorpt_T_max   0.461
_shelx_estimated_absorpt_T_min   0.310
_exptl_absorpt_coefficient_mu    5.090
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/3 (Bruker,2014/3) was used for absorption correction. wR2(int) was 0.0685 before and 0.0498 after correction. The Ratio of minimum to maximum transmission is 0.7966. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11073
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.632
_diffrn_reflns_theta_min         2.215
_diffrn_ambient_temperature      124.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3499
_reflns_number_total             3588
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         3.481
_refine_diff_density_min         -2.700
_refine_diff_density_rms         0.205
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         3588
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.062
_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)+(0.0390P)²+8.5483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1009
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(C19)=Sof(H19)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25)=Sof(C21)=Sof(H21)=
 Sof(C18)=Sof(H18)=1-FVAR(1)
 Sof(C23)=Sof(H23)=Sof(C22)=Sof(H22)=Sof(C20)=Sof(H20)=FVAR(1)
 Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=Sof(C10)=Sof(H10)=Sof(C9)=Sof(H9)=1-FVAR(2)
 Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=FVAR(2)
 Sof(C3)=Sof(N4)=1-FVAR(3)
 Sof(C2)=Sof(N5)=FVAR(3)
3.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C11(H11), C12(H12), C23(H23), C7(H7), C10(H10), C8(H8),
 C4(H4), C19(H19), C24(H24), C22(H22), C5(H5), C9(H9), C20(H20), C25(H25),
 C21(H21), C18(H18)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 1.000000 0.000000 0.000000 0.01593(10) Uani 1 2 d S T P . .
Fe1 Fe 1.000000 0.000000 0.500000 0.0120(2) Uani 1 2 d S T P C .
S1 S 0.15532(18) 0.41747(18) 0.8957(2) 0.0330(4) Uani 1 1 d . . . . .
N1 N 0.8324(5) 0.8357(5) 0.5849(6) 0.0159(9) Uani 1 1 d . . . . .
N3 N 1.0042(5) 0.0516(5) 0.2926(6) 0.0150(9) Uani 1 1 d . . . . .
N2 N 0.8308(5) 0.1293(5) 0.5702(6) 0.0154(9) Uani 1 1 d . . . . .
C6 C 0.5851(7) 0.6196(6) 0.7017(8) 0.0201(12) Uani 1 1 d . . . . .
C1 C 1.0037(7) 0.0433(6) 0.1796(7) 0.0187(11) Uani 1 1 d . . . . .
C13 C 0.4458(7) 0.5158(6) 0.7644(7) 0.0196(11) Uani 1 1 d . . . . .
C16 C 0.4450(7) 0.3741(6) 0.7531(7) 0.0221(12) Uani 1 1 d . . . . .
C17 C 0.5821(7) 0.2950(6) 0.6869(7) 0.0210(12) Uani 1 1 d . . . . .
C14 C 0.2968(7) 0.5515(7) 0.8394(8) 0.0236(12) Uani 1 1 d . . . . .
H14 H 0.274344 0.640838 0.858096 0.028 Uiso 1 1 calc R . . . .
C15 C 0.2949(8) 0.3092(8) 0.8192(10) 0.0378(19) Uani 1 1 d . . . . .
H15 H 0.271248 0.215476 0.822161 0.045 Uiso 1 1 calc R . . . .
C3 C 0.8853(12) 0.1463(11) -0.0336(12) 0.013(2) Uiso 0.534(14) 1 d . . . A 2
C2 C 0.8099(14) 0.0900(12) 0.0461(14) 0.014(3) Uiso 0.466(14) 1 d . . . A 1
C11 C 0.7147(12) 0.6397(11) 0.5644(13) 0.014(2) Uani 0.504(9) 1 d . . . B 2
H11 H 0.726165 0.579524 0.503349 0.017 Uiso 0.504(9) 1 calc R . . B 2
C12 C 0.8343(13) 0.7476(12) 0.5086(13) 0.017(2) Uani 0.504(9) 1 d . . . B 2
H12 H 0.924014 0.759084 0.408236 0.021 Uiso 0.504(9) 1 calc R . . B 2
N5 N 0.6834(15) 0.1423(14) 0.0810(15) 0.028(3) Uani 0.466(14) 1 d . . . A 1
C23 C 0.7111(14) 0.1381(12) 0.5318(14) 0.020(2) Uani 0.507(9) 1 d . . . C 1
H23 H 0.713570 0.085934 0.465985 0.024 Uiso 0.507(9) 1 calc R . . C 1
C7 C 0.7118(13) 0.5919(12) 0.7309(14) 0.018(2) Uani 0.496(9) 1 d . . . B 1
H7 H 0.718791 0.496170 0.791861 0.022 Uiso 0.496(9) 1 calc R . . B 1
C10 C 0.5789(13) 0.6998(12) 0.8015(14) 0.019(2) Uani 0.504(9) 1 d . . . B 2
H10 H 0.493044 0.681321 0.906122 0.022 Uiso 0.504(9) 1 calc R . . B 2
C8 C 0.8311(13) 0.7029(12) 0.6721(14) 0.018(2) Uani 0.496(9) 1 d . . . B 1
H8 H 0.915479 0.679818 0.697441 0.022 Uiso 0.496(9) 1 calc R . . B 1
C4 C 0.7172(14) 0.8688(12) 0.5357(14) 0.018(2) Uani 0.496(9) 1 d . . . B 1
H4 H 0.723758 0.963487 0.463270 0.022 Uiso 0.496(9) 1 calc R . . B 1
N4 N 0.8034(15) 0.2559(13) -0.0755(16) 0.038(3) Uani 0.534(14) 1 d . . . A 2
C19 C 0.7070(13) 0.0698(13) 0.7222(13) 0.018(2) Uani 0.493(9) 1 d . . . C 2
H19 H 0.705789 -0.027440 0.786005 0.021 Uiso 0.493(9) 1 calc R . . C 2
C24 C 0.8324(13) 0.2648(13) 0.4848(14) 0.017(2) Uani 0.493(9) 1 d . . . C 2
H24 H 0.918313 0.306030 0.379969 0.020 Uiso 0.493(9) 1 calc R . . C 2
C22 C 0.5856(13) 0.2184(13) 0.5826(14) 0.019(2) Uani 0.507(9) 1 d . . . C 1
H22 H 0.505808 0.223312 0.550814 0.023 Uiso 0.507(9) 1 calc R . . C 1
C5 C 0.5918(14) 0.7666(13) 0.5900(15) 0.021(3) Uani 0.496(9) 1 d . . . B 1
H5 H 0.513094 0.790625 0.556282 0.025 Uiso 0.496(9) 1 calc R . . B 1
C9 C 0.7041(13) 0.8060(12) 0.7386(13) 0.015(2) Uani 0.504(9) 1 d . . . B 2
H9 H 0.702061 0.860008 0.802731 0.018 Uiso 0.504(9) 1 calc R . . B 2
C20 C 0.8232(14) 0.2094(12) 0.6585(13) 0.019(2) Uani 0.507(9) 1 d . . . C 1
H20 H 0.907022 0.209525 0.683791 0.023 Uiso 0.507(9) 1 calc R . . C 1
C25 C 0.7136(13) 0.3516(12) 0.5404(14) 0.017(2) Uani 0.493(9) 1 d . . . C 2
H25 H 0.724112 0.450754 0.476074 0.020 Uiso 0.493(9) 1 calc R . . C 2
C21 C 0.7025(14) 0.2925(12) 0.7161(14) 0.018(2) Uani 0.493(9) 1 d . . . C 1
H21 H 0.707032 0.347586 0.776596 0.022 Uiso 0.493(9) 1 calc R . . C 1
C18 C 0.5843(14) 0.1478(12) 0.7847(14) 0.019(2) Uani 0.493(9) 1 d . . . C 2
H18 H 0.501527 0.105209 0.891280 0.023 Uiso 0.493(9) 1 calc R . . C 2


_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
Pt1 C1 1.986(6) 2_755 ?
Pt1 C1 1.986(6) . ?
Pt1 C3 1.795(10) 2_755 ?
Pt1 C3 1.795(10) . ?
Pt1 C2 1.912(11) 2_755 ?
Pt1 C2 1.912(11) . ?
Fe1 N1 2.021(5) 1_545 ?
Fe1 N1 2.021(5) 2_766 ?
Fe1 N3 1.932(5) 2_756 ?
Fe1 N3 1.932(5) . ?
Fe1 N2 2.016(4) . ?
Fe1 N2 2.016(4) 2_756 ?
S1 C14 1.712(6) . ?
S1 C15 1.719(7) . ?
N1 C12 1.323(12) . ?
N1 C8 1.298(13) . ?
N1 C4 1.387(13) . ?
N1 C9 1.401(11) . ?
N3 C1 1.155(8) . ?
N2 C23 1.362(13) . ?
N2 C19 1.374(11) . ?
N2 C24 1.313(12) . ?
N2 C20 1.339(12) . ?
C6 C13 1.485(8) . ?
C6 C11 1.323(12) . ?
C6 C7 1.373(14) . ?
C6 C10 1.440(13) . ?
C6 C5 1.479(14) . ?
C13 C16 1.435(8) . ?
C13 C14 1.369(8) . ?
C16 C17 1.486(8) . ?
C16 C15 1.376(9) . ?
C17 C22 1.461(13) . ?
C17 C25 1.374(12) . ?
C17 C21 1.316(14) . ?
C17 C18 1.451(13) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C3 N4 1.361(14) . ?
C2 N5 1.236(16) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(15) . ?
C12 H12 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.390(16) . ?
C7 H7 0.9500 . ?
C7 C8 1.401(16) . ?
C10 H10 0.9500 . ?
C10 C9 1.401(15) . ?
C8 H8 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.396(16) . ?
C19 H19 0.9500 . ?
C19 C18 1.382(16) . ?
C24 H24 0.9500 . ?
C24 C25 1.400(15) . ?
C22 H22 0.9500 . ?
C5 H5 0.9500 . ?
C9 H9 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.392(16) . ?
C25 H25 0.9500 . ?
C21 H21 0.9500 . ?
C18 H18 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 C1 180.0 . 2_755 ?
C3 Pt1 C1 92.3(4) . . ?
C3 Pt1 C1 87.7(4) 2_755 . ?
C3 Pt1 C2 154.4(4) . 2_755 ?
C3 Pt1 C2 25.6(4) 2_755 2_755 ?
C2 Pt1 C1 87.2(4) 2_755 2_755 ?
C2 Pt1 C1 92.8(4) . 2_755 ?
C2 Pt1 C1 87.2(4) . . ?
C2 Pt1 C1 92.8(4) 2_755 . ?
C2 Pt1 C2 180.0 . 2_755 ?
N1 Fe1 N1 180.0(3) 2_766 1_545 ?
N3 Fe1 N1 88.12(19) 2_756 2_766 ?
N3 Fe1 N1 88.12(19) . 1_545 ?
N3 Fe1 N1 91.88(19) . 2_766 ?
N3 Fe1 N1 91.88(19) 2_756 1_545 ?
N3 Fe1 N3 180.0 2_756 . ?
N3 Fe1 N2 91.7(2) 2_756 2_756 ?
N3 Fe1 N2 88.3(2) 2_756 . ?
N3 Fe1 N2 91.7(2) . . ?
N3 Fe1 N2 88.3(2) . 2_756 ?
N2 Fe1 N1 90.62(19) . 2_766 ?
N2 Fe1 N1 90.62(19) 2_756 1_545 ?
N2 Fe1 N1 89.38(19) 2_756 2_766 ?
N2 Fe1 N1 89.38(19) . 1_545 ?
N2 Fe1 N2 180.0(2) . 2_756 ?
C14 S1 C15 91.5(3) . . ?
C12 N1 C9 115.3(7) . . ?
C8 N1 Fe1 124.8(6) . 1_565 ?
C8 N1 C4 119.1(8) . . ?
C4 N1 Fe1 115.9(5) . 1_565 ?
C1 N3 Fe1 162.0(4) . . ?
C23 N2 Fe1 120.7(5) . . ?
C19 N2 Fe1 116.2(6) . . ?
C24 N2 Fe1 125.4(6) . . ?
C24 N2 C19 118.4(8) . . ?
C20 N2 Fe1 124.5(6) . . ?
C20 N2 C23 114.8(8) . . ?
C11 C6 C13 124.7(7) . . ?
C11 C6 C10 118.3(7) . . ?
C7 C6 C13 126.9(7) . . ?
C7 C6 C5 116.3(8) . . ?
C10 C6 C13 116.9(6) . . ?
C5 C6 C13 116.8(7) . . ?
N3 C1 Pt1 172.2(5) . . ?
C16 C13 C6 127.2(5) . . ?
C14 C13 C6 121.0(5) . . ?
C14 C13 C16 111.8(5) . . ?
C13 C16 C17 127.8(5) . . ?
C15 C16 C13 112.0(5) . . ?
C15 C16 C17 120.2(5) . . ?
C22 C17 C16 118.9(7) . . ?
C25 C17 C16 125.3(7) . . ?
C25 C17 C18 115.7(8) . . ?
C21 C17 C16 122.9(7) . . ?
C21 C17 C22 118.2(8) . . ?
C18 C17 C16 118.9(7) . . ?
S1 C14 H14 123.7 . . ?
C13 C14 S1 112.7(5) . . ?
C13 C14 H14 123.7 . . ?
S1 C15 H15 124.0 . . ?
C16 C15 S1 112.1(5) . . ?
C16 C15 H15 124.0 . . ?
N4 C3 Pt1 173.6(9) . . ?
N5 C2 Pt1 177.2(11) . . ?
C6 C11 H11 119.6 . . ?
C6 C11 C12 120.8(9) . . ?
C12 C11 H11 119.6 . . ?
N1 C12 C11 124.8(10) . . ?
N1 C12 H12 117.6 . . ?
C11 C12 H12 117.6 . . ?
N2 C23 H23 117.8 . . ?
N2 C23 C22 124.3(10) . . ?
C22 C23 H23 117.8 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 120.9(10) . . ?
C8 C7 H7 119.5 . . ?
C6 C10 H10 121.2 . . ?
C9 C10 C6 117.5(9) . . ?
C9 C10 H10 121.2 . . ?
N1 C8 C7 123.4(10) . . ?
N1 C8 H8 118.3 . . ?
C7 C8 H8 118.3 . . ?
N1 C4 H4 119.2 . . ?
N1 C4 C5 121.6(10) . . ?
C5 C4 H4 119.2 . . ?
N2 C19 H19 119.1 . . ?
N2 C19 C18 121.7(10) . . ?
C18 C19 H19 119.1 . . ?
N2 C24 H24 118.4 . . ?
N2 C24 C25 123.3(10) . . ?
C25 C24 H24 118.4 . . ?
C17 C22 H22 121.5 . . ?
C23 C22 C17 117.0(10) . . ?
C23 C22 H22 121.5 . . ?
C6 C5 H5 121.0 . . ?
C4 C5 C6 118.1(10) . . ?
C4 C5 H5 121.0 . . ?
N1 C9 C10 122.5(9) . . ?
N1 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
N2 C20 H20 117.4 . . ?
N2 C20 C21 125.3(11) . . ?
C21 C20 H20 117.4 . . ?
C17 C25 C24 120.8(9) . . ?
C17 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C17 C21 C20 120.2(10) . . ?
C17 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(10) . . ?
C19 C18 H18 120.1 . . ?

_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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2115664'
loop_
_audit_author_name
_audit_author_address
Yao
;DLUT
China
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2024-03-20 downloaded from the CCDC.
;
_audit_creation_date             2021-10-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C32 H20 Fe N8 Pd S2'
_chemical_formula_sum            'C32 H20 Fe N8 Pd S2'
_chemical_formula_weight         742.93
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.711(3)
_cell_length_b                   9.829(3)
_cell_length_c                   10.012(3)
_cell_angle_alpha                70.051(5)
_cell_angle_beta                 62.270(5)
_cell_angle_gamma                86.342(5)
_cell_volume                     789.9(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2878
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.628
_cell_measurement_theta_min      2.486
_shelx_estimated_absorpt_T_max   0.796
_shelx_estimated_absorpt_T_min   0.715
_exptl_absorpt_coefficient_mu    1.196
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/3 (Bruker,2014/3) was used for absorption correction. wR2(int) was 0.0864 before and 0.0527 after correction. The Ratio of minimum to maximum transmission is 0.6772. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            clear
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0833
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4926
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.628
_diffrn_reflns_theta_min         2.385
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2707
_reflns_number_total             3566
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.218
_refine_diff_density_min         -1.948
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3566
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0687
_refine_ls_restrained_S_all      1.079
_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)+(0.0705P)²+4.2461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1729
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: C17(0.5) H17(0.5) C8(0.5) H8(0.5) C18(0.5) H18(0.5) C24(0.5)
 H24(0.5) C12(0.5) H12(0.5) C5(0.5) H5(0.5) C22(0.5) H22(0.5) N3(0.5) C21(0.5)
 H21(0.5) C7(0.5) H7(0.5) C20(0.5) H20(0.5) C25(0.5) H25(0.5) C4(0.5) H4(0.5)
 C11(0.5) H11(0.5) C9(0.5) C23(0.5) H23(0.5) C10(0.5) H10(0.5) N5(0.5) C2(0.5)
 C3(0.5) H9(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C16(H16), C17(H17), C8(H8), C18(H18), C24(H24), C12(H12), C5(H5),
 C22(H22), C21(H21), C7(H7), C20(H20), C25(H25), C4(H4), C11(H11), C23(H23),
 C10(H10)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 1.000000 0.000000 0.000000 0.0191(2) Uani 1 2 d S T P . .
Fe1 Fe 1.000000 0.000000 0.500000 0.0145(3) Uani 1 2 d S T P B .
S003 S 0.1555(2) 0.4186(2) 0.8950(3) 0.0458(6) Uani 1 1 d . . . . .
N2 N 0.8314(6) 0.8327(6) 0.5873(6) 0.0208(11) Uani 1 1 d . . . . .
N4 N 0.8275(6) 0.1300(5) 0.5726(6) 0.0201(10) Uani 1 1 d . . . . .
N1 N 1.0033(6) 0.0535(6) 0.2903(6) 0.0226(11) Uani 1 1 d . . . . .
C1 C 1.0042(7) 0.0463(7) 0.1765(7) 0.0224(13) Uani 1 1 d . . . . .
C19 C 0.5829(8) 0.6183(7) 0.7029(8) 0.0274(14) Uani 1 1 d . . . . .
C6 C 0.5798(8) 0.2942(7) 0.6884(8) 0.0278(14) Uani 1 1 d . . . . .
C14 C 0.4453(8) 0.5159(7) 0.7648(8) 0.0266(14) Uani 1 1 d . . . . .
C15 C 0.4425(8) 0.3727(7) 0.7542(9) 0.0310(16) Uani 1 1 d . . . . .
C13 C 0.2959(8) 0.5509(8) 0.8402(9) 0.0338(16) Uani 1 1 d . . . . .
H13 H 0.273742 0.637932 0.859421 0.041 Uiso 1 1 calc R . . . .
C16 C 0.2946(10) 0.3111(9) 0.8177(11) 0.052(2) Uani 1 1 d . . . . .
H16 H 0.270911 0.220193 0.819271 0.063 Uiso 1 1 calc R . . . .
C17 C 0.8312(15) 0.7455(12) 0.5124(16) 0.023(3) Uani 0.5 1 d . . . A 2
H17 H 0.918613 0.757730 0.413482 0.027 Uiso 0.5 1 calc R . . A 2
C8 C 0.8173(16) 0.2074(13) 0.6634(16) 0.026(3) Uani 0.5 1 d . . . B 1
H8 H 0.897362 0.206054 0.690065 0.031 Uiso 0.5 1 calc R . . B 1
C18 C 0.7127(14) 0.6368(12) 0.5671(14) 0.020(2) Uani 0.5 1 d . . . A 2
H18 H 0.725064 0.577486 0.508048 0.024 Uiso 0.5 1 calc R . . A 2
C24 C 0.5963(16) 0.7651(14) 0.5922(17) 0.027(3) Uani 0.5 1 d . . . A 1
H24 H 0.520825 0.789737 0.558259 0.033 Uiso 0.5 1 calc R . . A 1
C12 C 0.7080(15) 0.0700(14) 0.7239(16) 0.025(3) Uani 0.5 1 d . . . B 2
H12 H 0.709754 -0.024128 0.787017 0.030 Uiso 0.5 1 calc R . . B 2
C5 C 0.5829(15) 0.2199(13) 0.5848(15) 0.025(3) Uani 0.5 1 d . . . B 1
H5 H 0.505338 0.225369 0.554012 0.030 Uiso 0.5 1 calc R . . B 1
C22 C 0.8300(15) 0.7000(14) 0.6717(15) 0.026(3) Uani 0.5 1 d . . . A 1
H22 H 0.911856 0.677067 0.696323 0.031 Uiso 0.5 1 calc R . . A 1
N3 N 1.3154(16) -0.1440(14) -0.0815(16) 0.039(3) Uiso 0.5 1 d . . . C 2
C21 C 0.6989(15) 0.8025(13) 0.7409(15) 0.022(3) Uani 0.5 1 d . . . A 2
H21 H 0.695746 0.856138 0.802728 0.027 Uiso 0.5 1 calc R . . A 2
C7 C 0.6966(16) 0.2895(13) 0.7207(16) 0.025(3) Uani 0.5 1 d . . . B 1
H7 H 0.698536 0.341220 0.782270 0.030 Uiso 0.5 1 calc R . . B 1
C20 C 0.5747(14) 0.6993(14) 0.8049(15) 0.023(3) Uani 0.5 1 d . . . A 2
H20 H 0.490194 0.681733 0.906961 0.028 Uiso 0.5 1 calc R . . A 2
C25 C 0.7172(16) 0.8670(14) 0.5375(16) 0.027(3) Uani 0.5 1 d . . . A 1
H25 H 0.723564 0.959897 0.466632 0.033 Uiso 0.5 1 calc R . . A 1
C4 C 0.7070(15) 0.1407(13) 0.5345(15) 0.022(2) Uani 0.5 1 d . . . B 1
H4 H 0.709643 0.090532 0.469758 0.026 Uiso 0.5 1 calc R . . B 1
C11 C 0.5834(15) 0.1457(13) 0.7866(15) 0.025(3) Uani 0.5 1 d . . . B 2
H11 H 0.502113 0.102572 0.890784 0.030 Uiso 0.5 1 calc R . . B 2
C9 C 0.8331(14) 0.2655(14) 0.4857(15) 0.023(3) Uani 0.5 1 d . . . B 2
C23 C 0.7154(17) 0.5903(15) 0.7275(16) 0.029(3) Uani 0.5 1 d . . . A 1
H23 H 0.724951 0.495681 0.782674 0.034 Uiso 0.5 1 calc R . . A 1
C10 C 0.7136(15) 0.3499(14) 0.5413(16) 0.024(3) Uani 0.5 1 d . . . B 2
H10 H 0.723882 0.446981 0.477505 0.029 Uiso 0.5 1 calc R . . B 2
N5 N 1.1911(15) -0.2597(14) 0.0830(15) 0.037(3) Uiso 0.5 1 d . . . D 1
C2 C 1.1192(15) -0.1634(14) 0.0490(15) 0.024(3) Uiso 0.5 1 d . . . D 1
C3 C 1.1982(15) -0.0922(14) -0.0512(15) 0.024(3) Uiso 0.5 1 d . . . C 2
H9 H 0.916(14) 0.298(12) 0.380(14) 0.01(3) Uiso 0.5 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 C1 1.987(6) 2_755 ?
Pd1 C1 1.987(6) . ?
Pd1 C2 1.978(13) . ?
Pd1 C2 1.978(13) 2_755 ?
Pd1 C3 1.992(13) 2_755 ?
Pd1 C3 1.992(13) . ?
Fe1 N2 2.044(5) 2_766 ?
Fe1 N2 2.044(5) 1_545 ?
Fe1 N4 2.048(5) . ?
Fe1 N4 2.048(5) 2_756 ?
Fe1 N1 1.968(5) . ?
Fe1 N1 1.968(5) 2_756 ?
S003 C13 1.701(7) . ?
S003 C16 1.715(8) . ?
N2 C17 1.319(13) . ?
N2 C22 1.287(14) . ?
N2 C21 1.416(13) . ?
N2 C25 1.394(14) . ?
N4 C8 1.339(14) . ?
N4 C12 1.354(14) . ?
N4 C4 1.378(13) . ?
N4 C9 1.307(14) . ?
N1 C1 1.162(8) . ?
C19 C14 1.469(9) . ?
C19 C18 1.317(13) . ?
C19 C24 1.458(14) . ?
C19 C20 1.467(14) . ?
C19 C23 1.413(15) . ?
C6 C15 1.485(9) . ?
C6 C5 1.447(15) . ?
C6 C7 1.311(15) . ?
C6 C11 1.464(14) . ?
C6 C10 1.384(14) . ?
C14 C15 1.450(9) . ?
C14 C13 1.374(10) . ?
C15 C16 1.354(11) . ?
C13 H13 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.391(17) . ?
C8 H8 0.9300 . ?
C8 C7 1.386(18) . ?
C18 H18 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.364(18) . ?
C12 H12 0.9300 . ?
C12 C11 1.382(18) . ?
C5 H5 0.9300 . ?
C5 C4 1.376(18) . ?
C22 H22 0.9300 . ?
C22 C23 1.370(18) . ?
N3 C3 1.164(18) . ?
C21 H21 0.9300 . ?
C21 C20 1.375(17) . ?
C7 H7 0.9300 . ?
C20 H20 0.9300 . ?
C25 H25 0.9300 . ?
C4 H4 0.9300 . ?
C11 H11 0.9300 . ?
C9 C10 1.392(18) . ?
C9 H9 0.94(12) . ?
C23 H23 0.9300 . ?
C10 H10 0.9300 . ?
N5 C2 1.190(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 C1 180.0 . 2_755 ?
C1 Pd1 C3 93.5(4) . . ?
C1 Pd1 C3 86.5(4) 2_755 . ?
C1 Pd1 C3 93.5(4) 2_755 2_755 ?
C1 Pd1 C3 86.5(4) . 2_755 ?
C2 Pd1 C1 94.1(4) 2_755 . ?
C2 Pd1 C1 94.1(4) . 2_755 ?
C2 Pd1 C1 85.9(4) . . ?
C2 Pd1 C1 85.9(4) 2_755 2_755 ?
C2 Pd1 C2 180.0 2_755 . ?
C2 Pd1 C3 151.5(5) . 2_755 ?
C2 Pd1 C3 28.5(5) 2_755 2_755 ?
C3 Pd1 C3 180.0 2_755 . ?
N2 Fe1 N2 180.0(2) 2_766 1_545 ?
N2 Fe1 N4 90.8(2) 1_545 2_756 ?
N2 Fe1 N4 90.8(2) 2_766 . ?
N2 Fe1 N4 89.2(2) 2_766 2_756 ?
N2 Fe1 N4 89.2(2) 1_545 . ?
N4 Fe1 N4 180.0 2_756 . ?
N1 Fe1 N2 91.9(2) . 2_766 ?
N1 Fe1 N2 88.1(2) . 1_545 ?
N1 Fe1 N2 88.1(2) 2_756 2_766 ?
N1 Fe1 N2 91.9(2) 2_756 1_545 ?
N1 Fe1 N4 88.6(2) 2_756 . ?
N1 Fe1 N4 91.4(2) 2_756 2_756 ?
N1 Fe1 N4 88.6(2) . 2_756 ?
N1 Fe1 N4 91.4(2) . . ?
N1 Fe1 N1 180.0 2_756 . ?
C13 S003 C16 91.4(4) . . ?
C17 N2 C21 113.7(8) . . ?
C22 N2 Fe1 125.6(7) . 1_565 ?
C22 N2 C25 118.9(9) . . ?
C25 N2 Fe1 115.2(6) . 1_565 ?
C8 N4 Fe1 124.5(7) . . ?
C8 N4 C4 114.1(8) . . ?
C12 N4 Fe1 115.7(6) . . ?
C4 N4 Fe1 121.4(6) . . ?
C9 N4 Fe1 123.8(6) . . ?
C9 N4 C12 120.4(9) . . ?
C1 N1 Fe1 162.2(5) . . ?
N1 C1 Pd1 170.9(5) . . ?
C18 C19 C14 124.4(7) . . ?
C18 C19 C20 119.0(8) . . ?
C24 C19 C14 118.8(8) . . ?
C20 C19 C14 116.6(7) . . ?
C23 C19 C14 127.9(8) . . ?
C23 C19 C24 113.1(9) . . ?
C5 C6 C15 118.0(8) . . ?
C7 C6 C15 122.8(8) . . ?
C7 C6 C5 119.3(9) . . ?
C11 C6 C15 119.4(7) . . ?
C10 C6 C15 126.2(8) . . ?
C10 C6 C11 114.3(9) . . ?
C15 C14 C19 127.8(6) . . ?
C13 C14 C19 121.3(6) . . ?
C13 C14 C15 110.8(6) . . ?
C14 C15 C6 126.7(6) . . ?
C16 C15 C6 121.3(6) . . ?
C16 C15 C14 111.9(6) . . ?
S003 C13 H13 123.5 . . ?
C14 C13 S003 113.0(5) . . ?
C14 C13 H13 123.5 . . ?
S003 C16 H16 123.6 . . ?
C15 C16 S003 112.8(6) . . ?
C15 C16 H16 123.6 . . ?
N2 C17 H17 116.9 . . ?
N2 C17 C18 126.2(11) . . ?
C18 C17 H17 116.9 . . ?
N4 C8 H8 117.5 . . ?
N4 C8 C7 125.0(12) . . ?
C7 C8 H8 117.5 . . ?
C19 C18 C17 119.8(10) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C19 C24 H24 119.3 . . ?
C25 C24 C19 121.4(11) . . ?
C25 C24 H24 119.3 . . ?
N4 C12 H12 119.3 . . ?
N4 C12 C11 121.4(11) . . ?
C11 C12 H12 119.3 . . ?
C6 C5 H5 121.9 . . ?
C4 C5 C6 116.3(11) . . ?
C4 C5 H5 121.9 . . ?
N2 C22 H22 118.0 . . ?
N2 C22 C23 124.1(12) . . ?
C23 C22 H22 118.0 . . ?
N2 C21 H21 117.8 . . ?
C20 C21 N2 124.4(10) . . ?
C20 C21 H21 117.8 . . ?
C6 C7 C8 120.2(11) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C19 C20 H20 121.9 . . ?
C21 C20 C19 116.2(10) . . ?
C21 C20 H20 121.9 . . ?
N2 C25 H25 119.8 . . ?
C24 C25 N2 120.3(11) . . ?
C24 C25 H25 119.8 . . ?
N4 C4 H4 117.5 . . ?
C5 C4 N4 125.1(11) . . ?
C5 C4 H4 117.5 . . ?
C6 C11 H11 120.2 . . ?
C12 C11 C6 119.7(11) . . ?
C12 C11 H11 120.2 . . ?
N4 C9 C10 121.6(11) . . ?
N4 C9 H9 116(7) . . ?
C10 C9 H9 122(7) . . ?
C19 C23 H23 119.4 . . ?
C22 C23 C19 121.2(11) . . ?
C22 C23 H23 119.4 . . ?
C6 C10 C9 122.2(11) . . ?
C6 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
N5 C2 Pd1 177.3(12) . . ?
N3 C3 Pd1 178.9(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_pd250
_database_code_depnum_ccdc_archive 'CCDC 2115663'
loop_
_audit_author_name
_audit_author_address
Yao
;DLUT
China
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2024-03-20 downloaded from the CCDC.
;
_audit_creation_date             2021-10-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H20 Fe N8 Pd S2'
_chemical_formula_sum            'C32 H20 Fe N8 Pd S2'
_chemical_formula_weight         742.93
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.932(4)
_cell_length_b                   10.063(4)
_cell_length_c                   10.100(4)
_cell_angle_alpha                62.130(9)
_cell_angle_beta                 66.698(9)
_cell_angle_gamma                83.922(10)
_cell_volume                     815.6(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6814
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.801
_shelx_estimated_absorpt_T_min   0.723
_exptl_absorpt_coefficient_mu    1.159
_exptl_absorpt_correction_T_max  0.4914
_exptl_absorpt_correction_T_min  0.3733
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1166 before and 0.0737 after correction. The Ratio of minimum to maximum transmission is 0.7597. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11926
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.110
_diffrn_reflns_theta_min         2.243
_diffrn_ambient_temperature      250.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3402
_reflns_number_total             3757
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         5.501
_refine_diff_density_min         -2.112
_refine_diff_density_rms         0.273
_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     295
_refine_ls_number_reflns         3757
_refine_ls_number_restraints     246
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.1061
_refine_ls_restrained_S_all      1.058
_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)+(0.3000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3183
_refine_ls_wR_factor_ref         0.3338
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
3. Others
 Sof(C12)=Sof(H12)=Sof(C9)=Sof(H9)=Sof(C11)=Sof(H11)=Sof(C10)=Sof(H10)=1-FVAR(1)
 Sof(C7)=Sof(H7)=Sof(C5)=Sof(H5)=Sof(C8)=Sof(H8)=Sof(C4)=Sof(H4)=FVAR(1)
 Sof(C21)=Sof(H21)=Sof(C17)=Sof(H17)=Sof(C20)=Sof(H20)=Sof(C18)=Sof(H18)=1-
 FVAR(2)
 Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=Sof(C25)=Sof(H25)=Sof(C24)=Sof(H24)=FVAR(2)
 Sof(C3)=Sof(N3)=1-FVAR(3)
 Sof(C2)=Sof(N5)=FVAR(3)
4.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C16(H16), C7(H7), C5(H5), C12(H12), C8(H8), C9(H9), C22(H22),
 C11(H11), C10(H10), C23(H23), C25(H25), C21(H21), C24(H24), C4(H4), C17(H17),
 C20(H20), 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 0.000000 0.000000 0.500000 0.0319(3) Uani 1 2 d S TU P . .
Fe1 Fe 0.000000 0.000000 1.000000 0.0533(6) Uani 1 2 d S TU P B .
S1 S 0.5646(3) 0.8298(4) 0.6034(5) 0.0962(14) Uani 1 1 d . U . . .
N2 N 0.8570(9) 0.1796(10) 0.9215(10) 0.0523(18) Uani 1 1 d . U . . .
C14 C 0.6179(12) 0.5547(14) 0.7386(13) 0.060(3) Uani 1 1 d . U . . .
N4 N 0.1752(11) 0.1735(11) 0.9136(14) 0.069(2) Uani 1 1 d . U . . .
N1 N 0.0787(10) 0.0074(12) 0.7659(13) 0.068(3) Uani 1 1 d . U . . .
C1 C 0.0568(9) 0.0054(11) 0.6640(11) 0.0482(19) Uani 1 1 d . U . . .
C15 C 0.4753(13) 0.5529(13) 0.7353(14) 0.062(2) Uani 1 1 d . U . . .
C6 C 0.3767(15) 0.4162(13) 0.7998(18) 0.065(3) Uani 1 1 d . U . . .
C3 C 0.1655(19) -0.1103(19) 0.447(2) 0.055(4) Uani 0.579(19) 1 d . U . A 2
C13 C 0.6796(12) 0.6981(14) 0.6698(17) 0.093(6) Uani 1 1 d . U . . .
H13 H 0.773127 0.722180 0.659912 0.112 Uiso 1 1 calc R . . . .
C19 C 0.6996(10) 0.4253(12) 0.8026(12) 0.055(2) Uani 1 1 d . U . . .
C16 C 0.4352(14) 0.6952(14) 0.6644(17) 0.072(3) Uani 1 1 d . U . . .
H16 H 0.345501 0.715467 0.651132 0.086 Uiso 1 1 calc R . . . .
C7 C 0.3996(15) 0.283(2) 0.7831(19) 0.036(3) Uani 0.471(12) 1 d . U . B 1
H7 H 0.497077 0.272056 0.724792 0.043 Uiso 0.471(12) 1 calc R . . B 1
C5 C 0.2102(15) 0.3883(17) 0.928(2) 0.036(3) Uani 0.471(12) 1 d . U . B 1
H5 H 0.176931 0.458965 0.967098 0.044 Uiso 0.471(12) 1 calc R . . B 1
C12 C 0.2776(16) 0.1892(16) 0.9685(17) 0.040(3) Uani 0.529(12) 1 d . U . B 2
H12 H 0.279349 0.101751 1.060582 0.048 Uiso 0.529(12) 1 calc R . . B 2
C8 C 0.2932(16) 0.1648(15) 0.844(2) 0.037(3) Uani 0.471(12) 1 d . U . B 1
H8 H 0.320349 0.080380 0.825616 0.044 Uiso 0.471(12) 1 calc R . . B 1
C9 C 0.2282(18) 0.3146(18) 0.738(2) 0.046(3) Uani 0.529(12) 1 d . U . B 2
H9 H 0.192127 0.313407 0.665798 0.055 Uiso 0.529(12) 1 calc R . . B 2
C22 C 0.7043(15) 0.1685(15) 1.0210(19) 0.039(3) Uani 0.512(16) 1 d . U . C 1
H22 H 0.661193 0.083238 1.123081 0.047 Uiso 0.512(16) 1 calc R . . C 1
C11 C 0.3756(15) 0.3046(16) 0.9167(18) 0.038(3) Uani 0.529(12) 1 d . U . B 2
H11 H 0.437994 0.296713 0.969307 0.045 Uiso 0.529(12) 1 calc R . . B 2
C10 C 0.3228(16) 0.4412(18) 0.679(2) 0.045(3) Uani 0.529(12) 1 d . U . B 2
H10 H 0.346619 0.527707 0.577557 0.054 Uiso 0.529(12) 1 calc R . . B 2
N3 N 0.278(2) -0.166(3) 0.395(3) 0.089(7) Uani 0.579(19) 1 d . U . A 2
C23 C 0.6208(15) 0.2845(15) 0.9656(18) 0.038(3) Uani 0.512(16) 1 d . U . C 1
H23 H 0.519057 0.277412 1.025608 0.045 Uiso 0.512(16) 1 calc R . . C 1
C25 C 0.9064(17) 0.2818(19) 0.785(2) 0.045(4) Uani 0.512(16) 1 d . U . C 1
H25 H 1.003108 0.279962 0.716987 0.054 Uiso 0.512(16) 1 calc R . . C 1
C21 C 0.853(2) 0.305(2) 0.957(2) 0.046(4) Uani 0.488(16) 1 d . U . C 2
H21 H 0.904784 0.303013 1.018132 0.055 Uiso 0.488(16) 1 calc R . . C 2
C24 C 0.8291(16) 0.4034(17) 0.722(2) 0.045(4) Uani 0.512(16) 1 d . U . C 1
H24 H 0.875671 0.474725 0.611965 0.054 Uiso 0.512(16) 1 calc R . . C 1
C4 C 0.1118(16) 0.2687(17) 0.985(2) 0.039(3) Uani 0.471(12) 1 d . U . B 1
H4 H 0.014469 0.252444 1.061226 0.047 Uiso 0.471(12) 1 calc R . . B 1
C17 C 0.8132(17) 0.2150(19) 0.805(2) 0.043(3) Uani 0.488(16) 1 d . U . C 2
H17 H 0.837748 0.152168 0.755132 0.051 Uiso 0.488(16) 1 calc R . . C 2
C2 C 0.056(2) -0.211(2) 0.578(3) 0.042(4) Uani 0.421(19) 1 d . U . A 1
C20 C 0.7746(19) 0.4268(18) 0.903(2) 0.044(4) Uani 0.488(16) 1 d . U . C 2
H20 H 0.769240 0.506254 0.928799 0.053 Uiso 0.488(16) 1 calc R . . C 2
C18 C 0.7347(17) 0.3342(18) 0.746(2) 0.040(3) Uani 0.488(16) 1 d . U . C 2
H18 H 0.707367 0.346779 0.662487 0.048 Uiso 0.488(16) 1 calc R . . C 2
N5 N 0.087(3) -0.335(2) 0.631(3) 0.062(6) Uani 0.421(19) 1 d . U . A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C1 1.973(8) . ?
Pd1 C1 1.973(8) 2_556 ?
Pd1 C3 1.922(15) 2_556 ?
Pd1 C3 1.922(15) . ?
Pd1 C2 1.995(17) 2_556 ?
Pd1 C2 1.995(17) . ?
Fe1 N2 2.218(7) 2_657 ?
Fe1 N2 2.218(7) 1_455 ?
Fe1 N4 2.203(10) . ?
Fe1 N4 2.203(10) 2_557 ?
Fe1 N1 2.144(8) . ?
Fe1 N1 2.144(8) 2_557 ?
S1 C13 1.721(10) . ?
S1 C16 1.682(15) . ?
N2 C22 1.431(16) . ?
N2 C25 1.200(19) . ?
N2 C21 1.457(17) . ?
N2 C17 1.294(18) . ?
C14 C15 1.432(15) . ?
C14 C13 1.361(19) . ?
C14 C19 1.476(13) . ?
N4 C12 1.389(16) . ?
N4 C8 1.124(18) . ?
N4 C9 1.58(2) . ?
N4 C4 1.409(15) . ?
N1 C1 1.142(11) . ?
C15 C6 1.490(18) . ?
C15 C16 1.366(14) . ?
C6 C7 1.412(18) . ?
C6 C5 1.60(2) . ?
C6 C11 1.19(2) . ?
C6 C10 1.427(19) . ?
C3 N3 1.23(2) . ?
C19 C23 1.538(17) . ?
C19 C24 1.282(17) . ?
C19 C20 1.484(18) . ?
C19 C18 1.243(17) . ?
C7 C8 1.41(2) . ?
C5 C4 1.38(2) . ?
C12 C11 1.36(2) . ?
C9 C10 1.40(2) . ?
C22 C23 1.384(18) . ?
C25 C24 1.40(2) . ?
C21 C20 1.38(2) . ?
C17 C18 1.38(2) . ?
C2 N5 1.17(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 C1 180.0 . 2_556 ?
C1 Pd1 C2 94.3(6) 2_556 . ?
C1 Pd1 C2 94.3(6) . 2_556 ?
C1 Pd1 C2 85.7(6) 2_556 2_556 ?
C1 Pd1 C2 85.7(6) . . ?
C3 Pd1 C1 89.9(4) . . ?
C3 Pd1 C1 90.1(4) 2_556 . ?
C3 Pd1 C3 180.0 2_556 . ?
C3 Pd1 C2 40.2(8) 2_556 2_556 ?
C3 Pd1 C2 139.8(8) . 2_556 ?
C2 Pd1 C2 180.0 . 2_556 ?
N2 Fe1 N2 180.0(5) 1_455 2_657 ?
N4 Fe1 N2 89.9(3) 2_557 2_657 ?
N4 Fe1 N2 90.1(3) 2_557 1_455 ?
N4 Fe1 N2 90.1(3) . 2_657 ?
N4 Fe1 N2 89.9(3) . 1_455 ?
N4 Fe1 N4 180.0 . 2_557 ?
N1 Fe1 N2 88.9(3) . 1_455 ?
N1 Fe1 N2 91.1(3) . 2_657 ?
N1 Fe1 N2 91.1(3) 2_557 1_455 ?
N1 Fe1 N2 88.9(3) 2_557 2_657 ?
N1 Fe1 N4 91.8(4) . . ?
N1 Fe1 N4 88.2(4) . 2_557 ?
N1 Fe1 N4 91.8(4) 2_557 2_557 ?
N1 Fe1 N4 88.2(4) 2_557 . ?
N1 Fe1 N1 180.0 2_557 . ?
C16 S1 C13 92.2(6) . . ?
C22 N2 Fe1 122.0(8) . 1_655 ?
C25 N2 Fe1 118.4(9) . 1_655 ?
C25 N2 C22 119.2(11) . . ?
C17 N2 C21 111.5(11) . . ?
C15 C14 C19 128.4(11) . . ?
C13 C14 C15 111.8(9) . . ?
C13 C14 C19 119.8(11) . . ?
C12 N4 Fe1 135.9(9) . . ?
C12 N4 C9 101.0(11) . . ?
C8 N4 Fe1 120.9(8) . . ?
C8 N4 C4 131.2(12) . . ?
C9 N4 Fe1 122.6(7) . . ?
C4 N4 Fe1 107.2(9) . . ?
C1 N1 Fe1 150.5(8) . . ?
N1 C1 Pd1 174.9(8) . . ?
C14 C15 C6 126.3(9) . . ?
C16 C15 C14 112.2(11) . . ?
C16 C15 C6 121.5(10) . . ?
C15 C6 C5 122.4(9) . . ?
C7 C6 C15 133.3(12) . . ?
C7 C6 C5 104.1(12) . . ?
C11 C6 C15 119.9(11) . . ?
C11 C6 C10 131.3(13) . . ?
C10 C6 C15 107.3(12) . . ?
N3 C3 Pd1 172.3(19) . . ?
C14 C13 S1 111.5(9) . . ?
C14 C19 C23 120.7(9) . . ?
C14 C19 C20 118.5(11) . . ?
C24 C19 C14 125.7(11) . . ?
C24 C19 C23 112.3(10) . . ?
C18 C19 C14 121.5(11) . . ?
C18 C19 C20 118.1(10) . . ?
C15 C16 S1 112.3(9) . . ?
C8 C7 C6 127.5(13) . . ?
C4 C5 C6 124.9(11) . . ?
C11 C12 N4 133.2(13) . . ?
N4 C8 C7 118.6(13) . . ?
C10 C9 N4 127.3(12) . . ?
C23 C22 N2 119.3(12) . . ?
C6 C11 C12 114.9(13) . . ?
C9 C10 C6 108.2(13) . . ?
C22 C23 C19 117.9(11) . . ?
N2 C25 C24 124.1(14) . . ?
C20 C21 N2 121.6(14) . . ?
C19 C24 C25 125.1(15) . . ?
C5 C4 N4 111.5(12) . . ?
N2 C17 C18 127.5(13) . . ?
N5 C2 Pd1 177.0(19) . . ?
C21 C20 C19 116.4(12) . . ?
C19 C18 C17 121.1(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
