# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2246480'
loop_
_audit_author_name
_audit_author_address
FZ
;nanjing
China
;
_audit_update_record             
;
2023-03-06 deposited with the CCDC.	2023-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H16 Fe N12 O2 Pt'
_chemical_formula_sum            'C28 H16 Fe N12 O2 Pt'
_chemical_formula_weight         803.47

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.0488(18)
_cell_length_b                   7.5849(18)
_cell_length_c                   13.336(3)
_cell_angle_alpha                99.682(3)
_cell_angle_beta                 92.062(4)
_cell_angle_gamma                90.229(3)
_cell_volume                     702.4(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2353
_cell_measurement_theta_min      2.7243
_cell_measurement_theta_max      24.4848

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_F_000             388
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    5.542
_shelx_estimated_absorpt_T_min   0.556
_shelx_estimated_absorpt_T_max   0.698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_T_max  0.678
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5059
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.550
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_full        25.005
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             2440
_reflns_number_gt                2420
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'SAINT (Bruker, 2005)'
_computing_cell_refinement       SAINT
_computing_data_reduction        'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0301P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2440
_refine_ls_number_parameters     202
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0586
_refine_ls_wR_factor_gt          0.0582
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.500000 0.500000 1.000000 0.01770(10) Uani 1 2 d S . P . .
Fe1 Fe 1.000000 1.000000 1.000000 0.0210(2) Uani 1 2 d S . P . .
O1 O 0.4967(5) 0.7378(5) 0.5152(2) 0.0370(9) Uani 1 1 d . . . . .
N1 N 0.8158(6) 0.7970(5) 1.0367(3) 0.0305(10) Uani 1 1 d . . . . .
N2 N 0.7851(5) 0.2001(5) 1.0358(3) 0.0314(10) Uani 1 1 d . . . . .
N3 N 0.8821(5) 0.9506(5) 0.8415(3) 0.0287(10) Uani 1 1 d . . . . .
N4 N 0.7371(7) 0.8710(7) 0.4572(4) 0.0489(13) Uani 1 1 d . . . . .
N5 N 0.6122(7) 0.8056(7) 0.3758(3) 0.0463(12) Uani 1 1 d . . . . .
N6 N 0.1705(7) 0.5929(7) 0.4164(3) 0.0458(12) Uani 1 1 d . . . . .
C1 C 0.7019(6) 0.6870(6) 1.0275(3) 0.0229(10) Uani 1 1 d . . . . .
C2 C 0.6812(6) 0.3113(6) 1.0256(3) 0.0225(10) Uani 1 1 d . . . . .
C3 C 0.7006(7) 0.8965(7) 0.8194(4) 0.0356(13) Uani 1 1 d . . . . .
H3 H 0.622594 0.887873 0.873196 0.043 Uiso 1 1 calc R U . . .
C4 C 0.6247(7) 0.8538(7) 0.7228(4) 0.0368(13) Uani 1 1 d . . . . .
H4 H 0.499088 0.815516 0.711444 0.044 Uiso 1 1 calc R U . . .
C5 C 0.7380(7) 0.8684(7) 0.6420(4) 0.0345(12) Uani 1 1 d . . . . .
C6 C 0.9236(7) 0.9273(7) 0.6627(4) 0.0352(13) Uani 1 1 d . . . . .
H6 H 1.002655 0.940770 0.610136 0.042 Uiso 1 1 calc R U . . .
C7 C 0.9885(7) 0.9652(7) 0.7617(4) 0.0355(13) Uani 1 1 d . . . . .
H7 H 1.113894 1.003505 0.774618 0.043 Uiso 1 1 calc R U . . .
C8 C 0.6656(7) 0.8293(7) 0.5368(4) 0.0350(13) Uani 1 1 d . . . . .
C9 C 0.4742(8) 0.7301(8) 0.4132(4) 0.0413(14) Uani 1 1 d . . . . .
C10 C 0.3016(7) 0.6478(7) 0.3594(4) 0.0360(13) Uani 1 1 d . . . . .
C11 C 0.2820(8) 0.6396(8) 0.2553(4) 0.0432(14) Uani 1 1 d . . . . .
H11 H 0.378047 0.679757 0.218423 0.052 Uiso 1 1 calc R U . . .
C12 C 0.1138(9) 0.5694(8) 0.2079(4) 0.0491(16) Uani 1 1 d . . . . .
H12 H 0.095203 0.559321 0.137752 0.059 Uiso 1 1 calc R U . . .
C13 C -0.0231(9) 0.5156(8) 0.2649(5) 0.0506(16) Uani 1 1 d . . . . .
H13 H -0.138432 0.470913 0.234909 0.061 Uiso 1 1 calc R U . . .
C14 C 0.0117(9) 0.5284(9) 0.3684(4) 0.0516(16) Uani 1 1 d . . . . .
H14 H -0.082629 0.489123 0.406661 0.062 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1 1.986(5) 2_667 ?
Pt1 C1 1.986(5) . ?
Pt1 C2 1.986(5) . ?
Pt1 C2 1.986(5) 2_667 ?
Fe1 N1 2.140(4) 2_777 ?
Fe1 N1 2.140(4) . ?
Fe1 N2 2.157(4) 2_767 ?
Fe1 N2 2.157(4) 1_565 ?
Fe1 N3 2.214(4) 2_777 ?
Fe1 N3 2.214(4) . ?
O1 C9 1.355(6) . ?
O1 C8 1.372(6) . ?
N1 C1 1.144(6) . ?
N2 C2 1.142(6) . ?
N3 C7 1.344(6) . ?
N3 C3 1.350(6) . ?
N4 C8 1.278(7) . ?
N4 N5 1.395(6) . ?
N5 C9 1.285(7) . ?
N6 C14 1.319(7) . ?
N6 C10 1.327(7) . ?
C3 C4 1.364(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(7) . ?
C5 C8 1.457(7) . ?
C6 C7 1.364(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C9 C10 1.472(7) . ?
C10 C11 1.381(7) . ?
C11 C12 1.384(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.352(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.380(8) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?

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_667 . ?
C1 Pt1 C2 88.34(18) 2_667 . ?
C1 Pt1 C2 91.66(18) . . ?
C1 Pt1 C2 91.66(18) 2_667 2_667 ?
C1 Pt1 C2 88.34(18) . 2_667 ?
C2 Pt1 C2 180.00(19) . 2_667 ?
N1 Fe1 N1 180.0 2_777 . ?
N1 Fe1 N2 91.12(16) 2_777 2_767 ?
N1 Fe1 N2 88.88(16) . 2_767 ?
N1 Fe1 N2 88.88(16) 2_777 1_565 ?
N1 Fe1 N2 91.12(16) . 1_565 ?
N2 Fe1 N2 180.0 2_767 1_565 ?
N1 Fe1 N3 89.83(15) 2_777 2_777 ?
N1 Fe1 N3 90.17(15) . 2_777 ?
N2 Fe1 N3 88.17(15) 2_767 2_777 ?
N2 Fe1 N3 91.83(15) 1_565 2_777 ?
N1 Fe1 N3 90.17(15) 2_777 . ?
N1 Fe1 N3 89.83(15) . . ?
N2 Fe1 N3 91.83(15) 2_767 . ?
N2 Fe1 N3 88.17(15) 1_565 . ?
N3 Fe1 N3 180.0 2_777 . ?
C9 O1 C8 102.4(4) . . ?
C1 N1 Fe1 160.2(4) . . ?
C2 N2 Fe1 159.5(4) . 1_545 ?
C7 N3 C3 116.1(4) . . ?
C7 N3 Fe1 122.2(3) . . ?
C3 N3 Fe1 121.6(3) . . ?
C8 N4 N5 106.6(5) . . ?
C9 N5 N4 106.5(4) . . ?
C14 N6 C10 116.3(5) . . ?
N1 C1 Pt1 175.3(4) . . ?
N2 C2 Pt1 176.9(4) . . ?
N3 C3 C4 123.8(5) . . ?
N3 C3 H3 118.1 . . ?
C4 C3 H3 118.1 . . ?
C3 C4 C5 118.8(5) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 118.5(5) . . ?
C4 C5 C8 121.9(5) . . ?
C6 C5 C8 119.6(5) . . ?
C7 C6 C5 118.8(5) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
N3 C7 C6 123.9(5) . . ?
N3 C7 H7 118.1 . . ?
C6 C7 H7 118.1 . . ?
N4 C8 O1 112.1(5) . . ?
N4 C8 C5 128.8(5) . . ?
O1 C8 C5 119.1(5) . . ?
N5 C9 O1 112.4(5) . . ?
N5 C9 C10 127.7(5) . . ?
O1 C9 C10 119.8(5) . . ?
N6 C10 C11 124.4(5) . . ?
N6 C10 C9 116.6(5) . . ?
C11 C10 C9 119.0(5) . . ?
C10 C11 C12 117.4(6) . . ?
C10 C11 H11 121.3 . . ?
C12 C11 H11 121.3 . . ?
C13 C12 C11 119.2(5) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 118.7(6) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
N6 C14 C13 124.0(6) . . ?
N6 C14 H14 118.0 . . ?
C13 C14 H14 118.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N4 N5 C9 0.3(6) . . . . ?
C7 N3 C3 C4 1.5(8) . . . . ?
Fe1 N3 C3 C4 -175.8(4) . . . . ?
N3 C3 C4 C5 -0.9(8) . . . . ?
C3 C4 C5 C6 -0.5(8) . . . . ?
C3 C4 C5 C8 -178.5(5) . . . . ?
C4 C5 C6 C7 1.2(8) . . . . ?
C8 C5 C6 C7 179.3(5) . . . . ?
C3 N3 C7 C6 -0.7(8) . . . . ?
Fe1 N3 C7 C6 176.6(4) . . . . ?
C5 C6 C7 N3 -0.7(8) . . . . ?
N5 N4 C8 O1 0.0(6) . . . . ?
N5 N4 C8 C5 -178.9(5) . . . . ?
C9 O1 C8 N4 -0.3(6) . . . . ?
C9 O1 C8 C5 178.7(5) . . . . ?
C4 C5 C8 N4 163.9(6) . . . . ?
C6 C5 C8 N4 -14.1(9) . . . . ?
C4 C5 C8 O1 -15.0(8) . . . . ?
C6 C5 C8 O1 167.0(5) . . . . ?
N4 N5 C9 O1 -0.6(7) . . . . ?
N4 N5 C9 C10 177.0(5) . . . . ?
C8 O1 C9 N5 0.6(6) . . . . ?
C8 O1 C9 C10 -177.2(5) . . . . ?
C14 N6 C10 C11 -0.6(9) . . . . ?
C14 N6 C10 C9 176.3(5) . . . . ?
N5 C9 C10 N6 -173.9(6) . . . . ?
O1 C9 C10 N6 3.5(8) . . . . ?
N5 C9 C10 C11 3.3(9) . . . . ?
O1 C9 C10 C11 -179.4(5) . . . . ?
N6 C10 C11 C12 0.0(9) . . . . ?
C9 C10 C11 C12 -176.9(5) . . . . ?
C10 C11 C12 C13 1.1(9) . . . . ?
C11 C12 C13 C14 -1.7(9) . . . . ?
C10 N6 C14 C13 0.1(9) . . . . ?
C12 C13 C14 N6 1.1(10) . . . . ?

_refine_diff_density_max         1.648
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.158

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 2246482'
loop_
_audit_author_name
_audit_author_address
FZ
;nanjing
China
;
_audit_update_record             
;
2023-03-06 deposited with the CCDC.	2023-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H16 Fe N12 Ni O2'
_chemical_formula_sum            'C28 H16 Fe N12 Ni O2'
_chemical_formula_weight         667.09

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.898(3)
_cell_length_b                   7.436(4)
_cell_length_c                   13.424(7)
_cell_angle_alpha                98.963(5)
_cell_angle_beta                 92.418(6)
_cell_angle_gamma                90.299(6)
_cell_volume                     679.6(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1589
_cell_measurement_theta_min      2.7731
_cell_measurement_theta_max      25.6108

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_F_000             338
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.279
_shelx_estimated_absorpt_T_min   0.894
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4926
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.537
_diffrn_reflns_theta_max         25.003
_diffrn_reflns_theta_full        25.003
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             2370
_reflns_number_gt                1833
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'SAINT (Bruker, 2005)'
_computing_cell_refinement       SAINT
_computing_data_reduction        'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0546P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2370
_refine_ls_number_parameters     202
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0951
_refine_ls_wR_factor_gt          0.0893
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Ni1 Ni -0.500000 0.000000 0.000000 0.02011(17) Uani 1 2 d S . P . .
Fe1 Fe 0.000000 0.500000 0.000000 0.02017(18) Uani 1 2 d S . P . .
N1 N -0.1918(4) 0.2923(3) 0.0350(2) 0.0279(6) Uani 1 1 d . . . . .
N2 N -0.2188(4) -0.2940(4) 0.0329(2) 0.0298(6) Uani 1 1 d . . . . .
N3 N 0.1195(4) 0.5465(3) 0.15749(19) 0.0283(6) Uani 1 1 d . . . . .
N4 N 0.2569(4) 0.6261(4) 0.5390(2) 0.0467(8) Uani 1 1 d . . . . .
N5 N 0.3814(5) 0.6919(5) 0.6213(2) 0.0481(8) Uani 1 1 d . . . . .
N6 N 0.8338(4) 0.9118(4) 0.5848(2) 0.0430(8) Uani 1 1 d . . . . .
O1 O 0.5038(3) 0.7643(3) 0.48344(16) 0.0377(6) Uani 1 1 d . . . . .
C1 C -0.3077(4) 0.1796(4) 0.0263(2) 0.0255(7) Uani 1 1 d . . . . .
C2 C -0.3241(4) -0.1804(4) 0.0240(2) 0.0241(7) Uani 1 1 d . . . . .
C3 C 0.3042(5) 0.6006(5) 0.1796(2) 0.0330(8) Uani 1 1 d . . . . .
H3 H 0.384893 0.609314 0.126791 0.040 Uiso 1 1 calc R U . . .
C4 C 0.3795(5) 0.6439(5) 0.2769(2) 0.0353(8) Uani 1 1 d . . . . .
H4 H 0.507876 0.682659 0.289130 0.042 Uiso 1 1 calc R U . . .
C5 C 0.2627(5) 0.6292(4) 0.3559(2) 0.0339(8) Uani 1 1 d . . . . .
C6 C 0.0728(5) 0.5683(5) 0.3340(3) 0.0384(9) Uani 1 1 d . . . . .
H6 H -0.009384 0.553950 0.385413 0.046 Uiso 1 1 calc R U . . .
C7 C 0.0091(5) 0.5299(5) 0.2347(3) 0.0341(8) Uani 1 1 d . . . . .
H7 H -0.118477 0.489955 0.220464 0.041 Uiso 1 1 calc R U . . .
C8 C 0.3333(5) 0.6723(5) 0.4610(3) 0.0362(8) Uani 1 1 d . . . . .
C9 C 0.5231(5) 0.7714(5) 0.5854(2) 0.0369(8) Uani 1 1 d . . . . .
C10 C 0.6976(5) 0.8547(5) 0.6405(2) 0.0353(8) Uani 1 1 d . . . . .
C11 C 0.7139(5) 0.8659(5) 0.7438(3) 0.0423(9) Uani 1 1 d . . . . .
H11 H 0.612140 0.829196 0.779569 0.051 Uiso 1 1 calc R U . . .
C12 C 0.8846(6) 0.9329(5) 0.7929(3) 0.0473(10) Uani 1 1 d . . . . .
H12 H 0.901896 0.940565 0.862488 0.057 Uiso 1 1 calc R U . . .
C13 C 1.0277(6) 0.9879(5) 0.7369(3) 0.0491(10) Uani 1 1 d . . . . .
H13 H 1.145358 1.031642 0.767875 0.059 Uiso 1 1 calc R U . . .
C14 C 0.9969(6) 0.9782(6) 0.6343(3) 0.0488(10) Uani 1 1 d . . . . .
H14 H 1.094476 1.020054 0.597723 0.059 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 C1 1.861(3) 2_455 ?
Ni1 C1 1.861(3) . ?
Ni1 C2 1.869(3) . ?
Ni1 C2 1.869(3) 2_455 ?
Fe1 N1 2.148(3) 2_565 ?
Fe1 N1 2.148(3) . ?
Fe1 N2 2.165(3) 2 ?
Fe1 N2 2.165(3) 1_565 ?
Fe1 N3 2.212(3) 2_565 ?
Fe1 N3 2.212(3) . ?
N1 C1 1.145(4) . ?
N2 C2 1.134(4) . ?
N3 C7 1.332(4) . ?
N3 C3 1.341(4) . ?
N4 C8 1.284(4) . ?
N4 N5 1.394(4) . ?
N5 C9 1.288(4) . ?
N6 C10 1.333(4) . ?
N6 C14 1.335(4) . ?
O1 C8 1.357(4) . ?
O1 C9 1.362(4) . ?
C3 C4 1.374(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(4) . ?
C5 C8 1.459(5) . ?
C6 C7 1.371(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C9 C10 1.468(5) . ?
C10 C11 1.376(5) . ?
C11 C12 1.376(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.364(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.374(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?

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 Ni1 C1 180.0 2_455 . ?
C1 Ni1 C2 88.38(13) 2_455 . ?
C1 Ni1 C2 91.61(13) . . ?
C1 Ni1 C2 91.62(13) 2_455 2_455 ?
C1 Ni1 C2 88.38(13) . 2_455 ?
C2 Ni1 C2 180.0 . 2_455 ?
N1 Fe1 N1 180.0 2_565 . ?
N1 Fe1 N2 91.42(10) 2_565 2 ?
N1 Fe1 N2 88.58(10) . 2 ?
N1 Fe1 N2 88.58(10) 2_565 1_565 ?
N1 Fe1 N2 91.42(10) . 1_565 ?
N2 Fe1 N2 180.0 2 1_565 ?
N1 Fe1 N3 90.46(10) 2_565 2_565 ?
N1 Fe1 N3 89.54(10) . 2_565 ?
N2 Fe1 N3 92.33(10) 2 2_565 ?
N2 Fe1 N3 87.67(10) 1_565 2_565 ?
N1 Fe1 N3 89.54(10) 2_565 . ?
N1 Fe1 N3 90.46(10) . . ?
N2 Fe1 N3 87.67(10) 2 . ?
N2 Fe1 N3 92.33(10) 1_565 . ?
N3 Fe1 N3 180.0 2_565 . ?
C1 N1 Fe1 161.2(3) . . ?
C2 N2 Fe1 161.4(3) . 1_545 ?
C7 N3 C3 117.1(3) . . ?
C7 N3 Fe1 121.5(2) . . ?
C3 N3 Fe1 121.3(2) . . ?
C8 N4 N5 106.4(3) . . ?
C9 N5 N4 106.1(3) . . ?
C10 N6 C14 116.2(3) . . ?
C8 O1 C9 102.1(3) . . ?
N1 C1 Ni1 174.8(3) . . ?
N2 C2 Ni1 176.1(3) . . ?
N3 C3 C4 123.0(3) . . ?
N3 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C3 C4 C5 119.2(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 118.4(3) . . ?
C4 C5 C8 122.1(3) . . ?
C6 C5 C8 119.5(3) . . ?
C7 C6 C5 118.5(3) . . ?
C7 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
N3 C7 C6 123.8(3) . . ?
N3 C7 H7 118.1 . . ?
C6 C7 H7 118.1 . . ?
N4 C8 O1 112.8(3) . . ?
N4 C8 C5 127.7(3) . . ?
O1 C8 C5 119.4(3) . . ?
N5 C9 O1 112.6(3) . . ?
N5 C9 C10 127.5(3) . . ?
O1 C9 C10 119.8(3) . . ?
N6 C10 C11 124.2(3) . . ?
N6 C10 C9 116.2(3) . . ?
C11 C10 C9 119.5(3) . . ?
C10 C11 C12 118.3(4) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
C13 C12 C11 118.4(3) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C12 C13 C14 119.6(4) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
N6 C14 C13 123.2(4) . . ?
N6 C14 H14 118.4 . . ?
C13 C14 H14 118.4 . . ?

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
C8 N4 N5 C9 -0.4(4) . . . . ?
C7 N3 C3 C4 -2.0(5) . . . . ?
Fe1 N3 C3 C4 175.0(3) . . . . ?
N3 C3 C4 C5 0.9(5) . . . . ?
C3 C4 C5 C6 0.9(5) . . . . ?
C3 C4 C5 C8 179.8(3) . . . . ?
C4 C5 C6 C7 -1.5(5) . . . . ?
C8 C5 C6 C7 179.5(3) . . . . ?
C3 N3 C7 C6 1.3(5) . . . . ?
Fe1 N3 C7 C6 -175.7(3) . . . . ?
C5 C6 C7 N3 0.4(5) . . . . ?
N5 N4 C8 O1 0.6(4) . . . . ?
N5 N4 C8 C5 177.3(3) . . . . ?
C9 O1 C8 N4 -0.6(4) . . . . ?
C9 O1 C8 C5 -177.6(3) . . . . ?
C4 C5 C8 N4 -162.7(4) . . . . ?
C6 C5 C8 N4 16.2(6) . . . . ?
C4 C5 C8 O1 13.9(5) . . . . ?
C6 C5 C8 O1 -167.2(3) . . . . ?
N4 N5 C9 O1 0.0(4) . . . . ?
N4 N5 C9 C10 -176.6(3) . . . . ?
C8 O1 C9 N5 0.3(4) . . . . ?
C8 O1 C9 C10 177.2(3) . . . . ?
C14 N6 C10 C11 2.1(5) . . . . ?
C14 N6 C10 C9 -176.4(3) . . . . ?
N5 C9 C10 N6 173.2(4) . . . . ?
O1 C9 C10 N6 -3.2(5) . . . . ?
N5 C9 C10 C11 -5.4(6) . . . . ?
O1 C9 C10 C11 178.2(3) . . . . ?
N6 C10 C11 C12 -3.0(6) . . . . ?
C9 C10 C11 C12 175.5(3) . . . . ?
C10 C11 C12 C13 1.2(6) . . . . ?
C11 C12 C13 C14 1.2(6) . . . . ?
C10 N6 C14 C13 0.4(6) . . . . ?
C12 C13 C14 N6 -2.1(6) . . . . ?

_refine_diff_density_max         0.343
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.081

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2246481'
loop_
_audit_author_name
_audit_author_address
FZ
;nanjing
China
;
_audit_update_record             
;
2023-03-06 deposited with the CCDC.	2023-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H16 Fe N12 O2 Pd'
_chemical_formula_sum            'C28 H16 Fe N12 O2 Pd'
_chemical_formula_weight         714.78

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.036(5)
_cell_length_b                   7.641(5)
_cell_length_c                   13.358(9)
_cell_angle_alpha                100.392(8)
_cell_angle_beta                 91.265(8)
_cell_angle_gamma                90.145(8)
_cell_volume                     706.3(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2070
_cell_measurement_theta_min      2.8693
_cell_measurement_theta_max      25.6667

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_F_000             356
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.201
_shelx_estimated_absorpt_T_min   0.879
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4910
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.550
_diffrn_reflns_theta_max         25.004
_diffrn_reflns_theta_full        25.004
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             2445
_reflns_number_gt                2035
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'SAINT (Bruker, 2005)'
_computing_cell_refinement       SAINT
_computing_data_reduction        'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1220P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2445
_refine_ls_number_parameters     202
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_ref         0.1694
_refine_ls_wR_factor_gt          0.1601
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.500000 1.000000 1.000000 0.0218(3) Uani 1 2 d S . P . .
Fe1 Fe 1.000000 0.500000 1.000000 0.0238(3) Uani 1 2 d S . P . .
N1 N 0.7852(7) 0.7032(6) 1.0379(4) 0.0326(12) Uani 1 1 d . . . . .
N2 N 0.1868(8) 0.7016(7) 0.9623(4) 0.0338(12) Uani 1 1 d . . . . .
N3 N 0.8817(7) 0.4484(6) 0.8414(4) 0.0303(12) Uani 1 1 d . . . . .
N4 N 0.7380(9) 0.3708(9) 0.4574(5) 0.0547(17) Uani 1 1 d . . . . .
N5 N 0.6119(10) 0.3079(9) 0.3755(5) 0.0514(16) Uani 1 1 d . . . . .
N6 N 0.1689(10) 0.0940(9) 0.4166(5) 0.0542(17) Uani 1 1 d . . . . .
O1 O 0.4981(7) 0.2386(7) 0.5154(3) 0.0460(12) Uani 1 1 d . . . . .
C1 C 0.6807(9) 0.8126(8) 1.0273(5) 0.0292(14) Uani 1 1 d . . . . .
C2 C 0.2989(9) 0.8112(8) 0.9707(5) 0.0281(13) Uani 1 1 d . . . . .
C7 C 0.9911(10) 0.4628(9) 0.7615(5) 0.0416(16) Uani 1 1 d . . . . .
H7 H 1.116422 0.500516 0.774364 0.050 Uiso 1 1 calc R U . . .
C6 C 0.9262(11) 0.4243(10) 0.6617(6) 0.0447(17) Uani 1 1 d . . . . .
H6 H 1.006974 0.434284 0.608820 0.054 Uiso 1 1 calc R U . . .
C5 C 0.7397(10) 0.3707(9) 0.6415(5) 0.0383(15) Uani 1 1 d . . . . .
C4 C 0.6236(11) 0.3539(10) 0.7237(6) 0.0451(17) Uani 1 1 d . . . . .
H4 H 0.498093 0.315353 0.713167 0.054 Uiso 1 1 calc R U . . .
C3 C 0.7031(10) 0.3969(9) 0.8210(5) 0.0407(16) Uani 1 1 d . . . . .
H3 H 0.625731 0.389045 0.875571 0.049 Uiso 1 1 calc R U . . .
C8 C 0.6642(10) 0.3290(9) 0.5366(5) 0.0409(16) Uani 1 1 d . . . . .
C9 C 0.4744(11) 0.2320(10) 0.4124(5) 0.0445(17) Uani 1 1 d . . . . .
C10 C 0.3031(11) 0.1503(9) 0.3586(5) 0.0414(16) Uani 1 1 d . . . . .
C11 C 0.2814(12) 0.1425(10) 0.2548(5) 0.0522(19) Uani 1 1 d . . . . .
H11 H 0.377765 0.181930 0.217655 0.063 Uiso 1 1 calc R U . . .
C12 C 0.1144(12) 0.0752(11) 0.2075(6) 0.052(2) Uani 1 1 d . . . . .
H12 H 0.094453 0.070404 0.138012 0.062 Uiso 1 1 calc R U . . .
C13 C -0.0224(12) 0.0151(10) 0.2654(6) 0.054(2) Uani 1 1 d . . . . .
H13 H -0.136581 -0.031951 0.235747 0.065 Uiso 1 1 calc R U . . .
C14 C 0.0134(12) 0.0262(11) 0.3675(6) 0.057(2) Uani 1 1 d . . . . .
H14 H -0.079272 -0.017518 0.405234 0.068 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C1 1.995(6) 2_677 ?
Pd1 C1 1.995(6) . ?
Pd1 C2 1.999(6) 2_677 ?
Pd1 C2 1.999(6) . ?
Fe1 N2 2.157(5) 2_667 ?
Fe1 N2 2.157(5) 1_655 ?
Fe1 N1 2.171(5) . ?
Fe1 N1 2.171(5) 2_767 ?
Fe1 N3 2.226(5) 2_767 ?
Fe1 N3 2.226(5) . ?
N1 C1 1.140(8) . ?
N2 C2 1.139(8) . ?
N3 C3 1.324(8) . ?
N3 C7 1.350(9) . ?
N4 C8 1.280(9) . ?
N4 N5 1.407(8) . ?
N5 C9 1.280(10) . ?
N6 C14 1.318(10) . ?
N6 C10 1.352(9) . ?
O1 C8 1.354(8) . ?
O1 C9 1.375(8) . ?
C7 C6 1.379(10) . ?
C7 H7 0.9300 . ?
C6 C5 1.380(10) . ?
C6 H6 0.9300 . ?
C5 C4 1.406(10) . ?
C5 C8 1.467(10) . ?
C4 C3 1.387(10) . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?
C9 C10 1.468(10) . ?
C10 C11 1.383(9) . ?
C11 C12 1.375(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.376(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.370(11) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 C1 180.0(3) 2_677 . ?
C1 Pd1 C2 88.0(2) 2_677 2_677 ?
C1 Pd1 C2 92.0(2) . 2_677 ?
C1 Pd1 C2 92.0(2) 2_677 . ?
C1 Pd1 C2 88.0(2) . . ?
C2 Pd1 C2 180.0 2_677 . ?
N2 Fe1 N2 180.0 2_667 1_655 ?
N2 Fe1 N1 91.5(2) 2_667 . ?
N2 Fe1 N1 88.5(2) 1_655 . ?
N2 Fe1 N1 88.5(2) 2_667 2_767 ?
N2 Fe1 N1 91.5(2) 1_655 2_767 ?
N1 Fe1 N1 180.0 . 2_767 ?
N2 Fe1 N3 90.30(19) 2_667 2_767 ?
N2 Fe1 N3 89.7(2) 1_655 2_767 ?
N1 Fe1 N3 91.7(2) . 2_767 ?
N1 Fe1 N3 88.3(2) 2_767 2_767 ?
N2 Fe1 N3 89.7(2) 2_667 . ?
N2 Fe1 N3 90.30(19) 1_655 . ?
N1 Fe1 N3 88.3(2) . . ?
N1 Fe1 N3 91.7(2) 2_767 . ?
N3 Fe1 N3 180.0 2_767 . ?
C1 N1 Fe1 158.9(5) . . ?
C2 N2 Fe1 160.6(5) . 1_455 ?
C3 N3 C7 117.1(6) . . ?
C3 N3 Fe1 121.6(4) . . ?
C7 N3 Fe1 121.3(4) . . ?
C8 N4 N5 106.4(6) . . ?
C9 N5 N4 106.5(6) . . ?
C14 N6 C10 115.7(6) . . ?
C8 O1 C9 102.7(5) . . ?
N1 C1 Pd1 176.6(5) . . ?
N2 C2 Pd1 174.2(5) . . ?
N3 C7 C6 123.3(7) . . ?
N3 C7 H7 118.4 . . ?
C6 C7 H7 118.4 . . ?
C7 C6 C5 119.0(7) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C6 C5 C4 118.6(7) . . ?
C6 C5 C8 120.9(6) . . ?
C4 C5 C8 120.5(7) . . ?
C3 C4 C5 117.6(7) . . ?
C3 C4 H4 121.2 . . ?
C5 C4 H4 121.2 . . ?
N3 C3 C4 124.4(7) . . ?
N3 C3 H3 117.8 . . ?
C4 C3 H3 117.8 . . ?
N4 C8 O1 112.6(6) . . ?
N4 C8 C5 127.1(7) . . ?
O1 C8 C5 120.4(6) . . ?
N5 C9 O1 111.9(7) . . ?
N5 C9 C10 127.7(6) . . ?
O1 C9 C10 120.4(6) . . ?
N6 C10 C11 123.4(7) . . ?
N6 C10 C9 116.5(6) . . ?
C11 C10 C9 120.0(7) . . ?
C12 C11 C10 118.7(8) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C11 C12 C13 118.5(7) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
C14 C13 C12 118.5(8) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
N6 C14 C13 125.2(8) . . ?
N6 C14 H14 117.4 . . ?
C13 C14 H14 117.4 . . ?

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
C8 N4 N5 C9 -0.8(9) . . . . ?
C3 N3 C7 C6 -0.9(10) . . . . ?
Fe1 N3 C7 C6 176.9(5) . . . . ?
N3 C7 C6 C5 1.0(11) . . . . ?
C7 C6 C5 C4 -1.3(10) . . . . ?
C7 C6 C5 C8 179.8(6) . . . . ?
C6 C5 C4 C3 1.6(10) . . . . ?
C8 C5 C4 C3 -179.4(6) . . . . ?
C7 N3 C3 C4 1.3(10) . . . . ?
Fe1 N3 C3 C4 -176.5(6) . . . . ?
C5 C4 C3 N3 -1.7(11) . . . . ?
N5 N4 C8 O1 1.3(9) . . . . ?
N5 N4 C8 C5 -178.0(7) . . . . ?
C9 O1 C8 N4 -1.2(8) . . . . ?
C9 O1 C8 C5 178.1(6) . . . . ?
C6 C5 C8 N4 -16.1(11) . . . . ?
C4 C5 C8 N4 164.9(7) . . . . ?
C6 C5 C8 O1 164.7(6) . . . . ?
C4 C5 C8 O1 -14.3(10) . . . . ?
N4 N5 C9 O1 0.0(9) . . . . ?
N4 N5 C9 C10 177.7(7) . . . . ?
C8 O1 C9 N5 0.7(8) . . . . ?
C8 O1 C9 C10 -177.2(6) . . . . ?
C14 N6 C10 C11 1.3(11) . . . . ?
C14 N6 C10 C9 177.9(7) . . . . ?
N5 C9 C10 N6 -173.6(8) . . . . ?
O1 C9 C10 N6 4.0(10) . . . . ?
N5 C9 C10 C11 3.1(12) . . . . ?
O1 C9 C10 C11 -179.3(6) . . . . ?
N6 C10 C11 C12 0.4(12) . . . . ?
C9 C10 C11 C12 -176.0(7) . . . . ?
C10 C11 C12 C13 -1.3(12) . . . . ?
C11 C12 C13 C14 0.4(12) . . . . ?
C10 N6 C14 C13 -2.3(13) . . . . ?
C12 C13 C14 N6 1.5(14) . . . . ?

_refine_diff_density_max         2.748
_refine_diff_density_min         -1.228
_refine_diff_density_rms         0.183

