# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_compound1_298K
_database_code_depnum_ccdc_archive 'CCDC 1986384'
_audit_update_record             
;
2020-04-29 deposited with the CCDC.	2020-05-05 downloaded from the CCDC.
;
_audit_creation_date             2020-04-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H20 Fe N8 Pd'
_chemical_formula_sum            'C28 H20 Fe N8 Pd'
_chemical_formula_weight         630.77
_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_H-M_alt        'C m m m'
_space_group_name_Hall           '-C 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'

_cell_length_a                   7.4125(6)
_cell_length_b                   28.588(3)
_cell_length_c                   7.5142(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1592.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2128
_cell_measurement_temperature    298
_cell_measurement_theta_max      29.5440
_cell_measurement_theta_min      3.9390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6645
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.539
_diffrn_reflns_theta_min         3.482
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -57.00 -32.00   0.50   25.00    --    0.10 -60.00 -99.00   50
  2  ω     33.00  58.00   0.50   25.00    --    0.10  62.00-122.00   50
  3  ω    -51.00 -26.00   0.50   25.00    --    0.10 -82.00-180.00   50
  4  ω    -31.00   4.00   0.50   25.00    --    0.10 -77.00  30.00   70
  5  ω    -63.00  31.00   0.50   25.00    --    0.10 -82.00-120.00  188
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0586068000
_diffrn_orient_matrix_UB_12      0.0085345000
_diffrn_orient_matrix_UB_13      0.0671490000
_diffrn_orient_matrix_UB_21      -0.0338029000
_diffrn_orient_matrix_UB_22      0.0229324000
_diffrn_orient_matrix_UB_23      -0.0134840000
_diffrn_orient_matrix_UB_31      -0.0678160000
_diffrn_orient_matrix_UB_32      -0.0040498000
_diffrn_orient_matrix_UB_33      0.0648607000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1012
_reflns_number_total             1208
_reflns_odcompleteness_completeness 99.39
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1208
_refine_ls_number_restraints     94
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0614P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0892
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C6-C7
 1.38 with sigma of 0.02
 C7-C8
 1.5 with sigma of 0.02
 C12-C11
 1.38 with sigma of 0.02
 C8-N2 = C12-C11
 1.35 with sigma of 0.02
 C8-C9 = C10-C11 = C12-N2
 1.38 with sigma of 0.02
 N1-Fe1
 2.21 with sigma of 0.02
 C1-C2 = C3-C4 = C5-N1
 1.38 with sigma of 0.02
 C3-C6
 1.5 with sigma of 0.02
3. Restrained planarity
 N1, N2, C1, C2, C3, C4, C5, C6, C7, C8, C11, C12
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7)
\\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C12) \\sim Ueq,
Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: C1(0.25) H1(0.25) C2(0.25) H2(0.25) C3(0.25) C4(0.25) H4(0.25)
 C5(0.25) H5(0.25) N1(0.25) C6(0.25) H6(0.25) C7(0.25) H7(0.25) C8(0.25)
 C9(0.25) H9(0.25) C10(0.25) H10(0.25) C11(0.25) H11(0.25) C12(0.25) H12(0.25)
 N2(0.25)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11),
 C12(H12)
6.b Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,N1), C8(C9,C10,C11,C12,N2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 1.0000 0.5000 1.0000 0.02792(17) Uani 1 8 d S T P A .
Fe1 Fe 0.5000 0.5000 0.5000 0.02232(18) Uani 1 8 d DS T P . .
N3 N 0.7038(4) 0.5000 0.7029(4) 0.0402(6) Uani 1 2 d S T P A .
C1 C 0.4752(19) 0.59727(19) 0.3092(9) 0.047(3) Uani 0.25 1 d D U . A -1
H1 H 0.4593 0.5788 0.2086 0.056 Uiso 0.25 1 calc R . . A -1
C2 C 0.4694(16) 0.6457(2) 0.2949(6) 0.049(4) Uani 0.25 1 d DG U . A -1
H2 H 0.4496 0.6596 0.1848 0.059 Uiso 0.25 1 calc R . . A -1
C3 C 0.4931(14) 0.67336(11) 0.4453(8) 0.059(3) Uani 0.25 1 d DG U . A -1
C4 C 0.5227(16) 0.65256(19) 0.6099(7) 0.055(3) Uani 0.25 1 d DG U . A -1
H4 H 0.5386 0.6711 0.7105 0.066 Uiso 0.25 1 calc R . . A -1
C5 C 0.5285(19) 0.6041(2) 0.6241(9) 0.040(3) Uani 0.25 1 d DG U . A -1
H5 H 0.5483 0.5902 0.7343 0.048 Uiso 0.25 1 calc R . . A -1
N1 N 0.5048(19) 0.57646(11) 0.4738(12) 0.0402(19) Uani 0.25 1 d DG U . A -1
C6 C 0.4864(19) 0.7258(3) 0.4227(14) 0.078(3) Uani 0.25 1 d D U . A -1
H6 H 0.4663 0.7372 0.3086 0.094 Uiso 0.25 1 calc R . . A -1
C7 C 0.506(2) 0.7560(3) 0.5491(14) 0.069(3) Uani 0.25 1 d D U . A -1
H7 H 0.5286 0.7438 0.6616 0.083 Uiso 0.25 1 calc R . . A -1
C8 C 0.4983(18) 0.80611(14) 0.5377(13) 0.065(3) Uani 0.25 1 d D U . A -1
C9 C 0.4683(17) 0.8313(3) 0.3822(10) 0.067(6) Uani 0.25 1 d DG . . A -1
H9 H 0.4493 0.8156 0.2754 0.081 Uiso 0.25 1 calc R . . A -1
C10 C 0.4668(19) 0.8799(3) 0.3863(9) 0.067(5) Uani 0.25 1 d DG . . A -1
H10 H 0.4467 0.8967 0.2823 0.081 Uiso 0.25 1 calc R . . A -1
C11 C 0.495(3) 0.90333(14) 0.5459(11) 0.071(4) Uani 0.25 1 d DG U . A -1
H11 H 0.4942 0.9359 0.5487 0.085 Uiso 0.25 1 calc R . . A -1
C12 C 0.525(3) 0.8782(3) 0.7014(9) 0.093(6) Uani 0.25 1 d DG U . A -1
H12 H 0.5442 0.8939 0.8082 0.112 Uiso 0.25 1 calc R . . A -1
N2 N 0.527(2) 0.8296(3) 0.6973(10) 0.086(5) Uani 0.25 1 d DG U . A -1
C13 C 0.8107(4) 0.5000 0.8119(4) 0.0336(6) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C13 1.992(3) 9_767 ?
Pd1 C13 1.992(3) 10_557 ?
Pd1 C13 1.992(3) 2_765 ?
Pd1 C13 1.992(3) . ?
Fe1 N3 2.146(3) 9_666 ?
Fe1 N3 2.146(3) 10_556 ?
Fe1 N3 2.146(3) 2_665 ?
Fe1 N3 2.146(3) . ?
Fe1 N1 2.195(3) . ?
N3 C13 1.140(5) . ?
C1 C2 1.3900 . ?
C1 N1 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C3 C6 1.508(8) . ?
C4 C5 1.3900 . ?
C5 N1 1.3900 . ?
C6 C7 1.293(11) . ?
C7 C8 1.436(8) . ?
C8 C9 1.3900 . ?
C8 N2 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 N2 1.3900 . ?

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
C13 Pd1 C13 89.58(17) 9_767 10_557 ?
C13 Pd1 C13 180.0 10_557 2_765 ?
C13 Pd1 C13 90.42(17) 9_767 2_765 ?
C13 Pd1 C13 90.42(17) 10_557 . ?
C13 Pd1 C13 180.0 9_767 . ?
C13 Pd1 C13 89.58(17) 2_765 . ?
N3 Fe1 N3 89.47(15) 9_666 10_556 ?
N3 Fe1 N3 180.0 10_556 2_665 ?
N3 Fe1 N3 180.0 9_666 . ?
N3 Fe1 N3 89.47(15) 2_665 . ?
N3 Fe1 N3 90.53(15) 9_666 2_665 ?
N3 Fe1 N3 90.53(15) 10_556 . ?
N3 Fe1 N1 87.0(3) 9_666 . ?
N3 Fe1 N1 94.3(3) 2_665 . ?
N3 Fe1 N1 93.0(3) . . ?
N3 Fe1 N1 85.7(3) 10_556 . ?
C13 N3 Fe1 179.3(3) . . ?
C2 C1 N1 120.0 . . ?
C1 C2 C3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 C6 118.0(6) . . ?
C4 C3 C6 122.0(6) . . ?
C5 C4 C3 120.0 . . ?
C4 C5 N1 120.0 . . ?
C1 N1 Fe1 120.2(4) . . ?
C5 N1 Fe1 119.7(4) . . ?
C5 N1 C1 120.0 . . ?
C7 C6 C3 125.3(9) . . ?
C6 C7 C8 128.2(9) . . ?
C9 C8 C7 124.9(8) . . ?
C9 C8 N2 120.0 . . ?
N2 C8 C7 115.0(8) . . ?
C8 C9 C10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C12 C11 C10 120.0 . . ?
C11 C12 N2 120.0 . . ?
C12 N2 C8 120.0 . . ?
N3 C13 Pd1 179.3(3) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.493 -0.753 0.000 405.1 45.2 ?

_platon_squeeze_void_probe_radius 1.20

_olex2_exptl_crystal_mounting_method 'The crystal was mounted on a None oil'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.709
_oxdiff_exptl_absorpt_empirical_full_min 0.546
####################################################################### 
# 
# 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_compound2_89K
_database_code_depnum_ccdc_archive 'CCDC 1986389'
_audit_update_record             
;
2020-04-29 deposited with the CCDC.	2020-05-05 downloaded from the CCDC.
;
_audit_creation_date             2020-04-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H20 Fe N8 Pt'
_chemical_formula_sum            'C28 H20 Fe N8 Pt'
_chemical_formula_weight         719.46
_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_H-M_alt        'C m m m'
_space_group_name_Hall           '-C 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'-x, y, z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'

_cell_length_a                   7.1424(4)
_cell_length_b                   28.216(3)
_cell_length_c                   7.3155(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1474.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4715
_cell_measurement_temperature    89(7)
_cell_measurement_theta_max      29.5580
_cell_measurement_theta_min      4.0300
_shelx_estimated_absorpt_T_max   0.902
_shelx_estimated_absorpt_T_min   0.621
_exptl_absorpt_coefficient_mu    5.261
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6594
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.644
_diffrn_reflns_theta_min         3.582
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      89(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00 -21.00   0.50   15.00    --    0.10 -77.00  51.00   98
  2  ω    -57.00 -32.00   0.50   15.00    --    0.10 -61.00 -84.00   50
  3  ω    -75.00 -24.00   0.50   15.00    --    0.10 -77.00  90.00  102
  4  ω    -14.00  22.00   0.50   15.00    --    0.10 -77.00  90.00   72
  5  ω    -60.00  -1.00   0.50   15.00    --    0.10 -82.00-120.00  118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0668133000
_diffrn_orient_matrix_UB_12      -0.0628135000
_diffrn_orient_matrix_UB_13      -0.0088906000
_diffrn_orient_matrix_UB_21      -0.0182614000
_diffrn_orient_matrix_UB_22      -0.0622648000
_diffrn_orient_matrix_UB_23      0.0190392000
_diffrn_orient_matrix_UB_31      -0.0677648000
_diffrn_orient_matrix_UB_32      -0.0451988000
_diffrn_orient_matrix_UB_33      -0.0138181000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1133
_reflns_number_total             1144
_reflns_odcompleteness_completeness 99.33
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.892
_refine_diff_density_min         -1.559
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1144
_refine_ls_number_restraints     294
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      2.392
_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)+(0.0521P)²+1.5741P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0752
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Fe1-N1
 2 with sigma of 0.02
 N1-C1 = C2-C3 = C4-C5
 1.38 with sigma of 0.02
 C3-C6
 1.5 with sigma of 0.02
 C6-C7
 1.38 with sigma of 0.02
 C9-N2 = C11-C12 = C10-C8
 1.38 with sigma of 0.02
 C7-C8
 1.5 with sigma of 0.02
3. Restrained planarity
 N1, N2, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N1 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
N1 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim N2 \\sim C8: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
Uanis(N1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim
Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 N1, C1, C2, C3, C4, C5, C6, C7, C9, C10, C11, C12, N2, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: N1(0.25) C1(0.25) H1(0.25) C2(0.25) H2(0.25) C3(0.25) C4(0.25)
 H4(0.25) C5(0.25) H5(0.25) C6(0.25) H6(0.25) C7(0.25) H7(0.25) C9(0.25)
 H9(0.25) C10(0.25) H10(0.25) C11(0.25) H11(0.25) C12(0.25) H12(0.25) N2(0.25)
 C8(0.25)
7.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11),
 C12(H12)
7.b Fitted hexagon refined as free rotating group:
 N1(C1,C2,C3,C4,C5), C9(C10,C11,C12,N2,C8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.5000 0.5000 0.0000 0.01952(13) Uani 1 8 d S T P A .
Fe1 Fe 0.0000 0.5000 0.5000 0.0119(2) Uani 1 8 d DS T P . .
N1 N -0.001(2) 0.42874(14) 0.5260(12) 0.0214(18) Uani 0.25 1 d D U . A -1
C1 C 0.021(3) 0.4010(2) 0.3703(9) 0.021(3) Uani 0.25 1 d DG U . A -1
H1 H 0.0364 0.4154 0.2569 0.025 Uiso 0.25 1 calc R . . A -1
C2 C 0.019(2) 0.3519(2) 0.3842(8) 0.032(3) Uani 0.25 1 d DG U . A -1
H2 H 0.0341 0.3334 0.2800 0.039 Uiso 0.25 1 calc R . . A -1
C3 C -0.0040(16) 0.33047(14) 0.5537(10) 0.034(2) Uani 0.25 1 d DG U . A -1
C4 C -0.0261(19) 0.3582(2) 0.7094(7) 0.030(3) Uani 0.25 1 d DG U . A -1
H4 H -0.0417 0.3438 0.8228 0.036 Uiso 0.25 1 calc R . . A -1
C5 C -0.025(2) 0.4073(2) 0.6955(9) 0.024(3) Uani 0.25 1 d DG U . A -1
H5 H -0.0394 0.4258 0.7997 0.029 Uiso 0.25 1 calc R . . A -1
N3 N 0.1936(5) 0.5000 0.3090(6) 0.0219(7) Uani 1 2 d S T P A .
C6 C -0.009(3) 0.2784(4) 0.583(2) 0.048(3) Uani 0.25 1 d D U . A -1
H6 H -0.0256 0.2673 0.7014 0.058 Uiso 0.25 1 calc R . . A -1
C7 C 0.009(3) 0.2465(3) 0.4495(18) 0.047(3) Uani 0.25 1 d D U . A -1
H7 H 0.0264 0.2587 0.3324 0.056 Uiso 0.25 1 calc R . . A -1
C9 C -0.017(3) 0.1699(3) 0.6260(11) 0.053(4) Uani 0.25 1 d D U . A -1
H9 H -0.0336 0.1859 0.7360 0.063 Uiso 0.25 1 calc R . . A -1
C10 C -0.016(3) 0.1206(3) 0.6228(9) 0.053(4) Uani 0.25 1 d DG U . A -1
H10 H -0.0312 0.1037 0.7307 0.063 Uiso 0.25 1 calc R . . A -1
C11 C 0.009(3) 0.09674(17) 0.4584(11) 0.031(3) Uani 0.25 1 d DG U . A -1
H11 H 0.0102 0.0638 0.4563 0.037 Uiso 0.25 1 calc R . . A -1
C12 C 0.033(2) 0.1221(3) 0.2972(9) 0.042(4) Uani 0.25 1 d DG U . A -1
H12 H 0.0491 0.1061 0.1872 0.050 Uiso 0.25 1 calc R . . A -1
N2 N 0.0311(19) 0.1714(3) 0.3003(10) 0.044(4) Uani 0.25 1 d DG U . A -1
C8 C 0.006(2) 0.19525(18) 0.4647(13) 0.037(3) Uani 0.25 1 d DG U . A -1
C13 C 0.3043(6) 0.5000 0.1955(7) 0.0219(8) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C13 1.999(5) . ?
Pt1 C13 1.999(5) 2_665 ?
Pt1 C13 1.999(5) 10 ?
Pt1 C13 1.999(5) 9_665 ?
Fe1 N1 2.020(4) . ?
Fe1 N3 1.966(4) 9_566 ?
Fe1 N3 1.966(4) . ?
Fe1 N3 1.966(4) 2_565 ?
Fe1 N3 1.966(4) 10_556 ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 C2 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C3 C6 1.486(11) . ?
C4 C5 1.3900 . ?
N3 C13 1.147(7) . ?
C6 C7 1.332(14) . ?
C7 C8 1.452(11) . ?
C9 C10 1.3900 . ?
C9 C8 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 N2 1.3900 . ?
N2 C8 1.3900 . ?

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
C13 Pt1 C13 91.3(3) . 10 ?
C13 Pt1 C13 91.3(3) 2_665 9_665 ?
C13 Pt1 C13 180.0 . 9_665 ?
C13 Pt1 C13 88.7(3) . 2_665 ?
C13 Pt1 C13 180.0 10 2_665 ?
C13 Pt1 C13 88.7(3) 10 9_665 ?
N3 Fe1 N1 86.4(4) 10_556 . ?
N3 Fe1 N1 94.0(4) . . ?
N3 Fe1 N1 86.0(4) 9_566 . ?
N3 Fe1 N1 93.6(4) 2_565 . ?
N3 Fe1 N3 90.6(2) 2_565 9_566 ?
N3 Fe1 N3 89.4(2) 10_556 9_566 ?
N3 Fe1 N3 180.0 . 9_566 ?
N3 Fe1 N3 90.6(2) . 10_556 ?
N3 Fe1 N3 89.4(2) . 2_565 ?
N3 Fe1 N3 180.0 10_556 2_565 ?
C1 N1 Fe1 118.8(5) . . ?
C1 N1 C5 120.0 . . ?
C5 N1 Fe1 121.2(5) . . ?
C2 C1 N1 120.0 . . ?
C3 C2 C1 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 C6 124.1(8) . . ?
C4 C3 C6 115.9(8) . . ?
C3 C4 C5 120.0 . . ?
C4 C5 N1 120.0 . . ?
C13 N3 Fe1 178.9(4) . . ?
C7 C6 C3 124.1(12) . . ?
C6 C7 C8 127.9(12) . . ?
C10 C9 C8 120.0 . . ?
C9 C10 C11 120.0 . . ?
C10 C11 C12 120.0 . . ?
N2 C12 C11 120.0 . . ?
C12 N2 C8 120.0 . . ?
C9 C8 C7 125.5(8) . . ?
N2 C8 C7 114.5(8) . . ?
N2 C8 C9 120.0 . . ?
N3 C13 Pt1 179.2(4) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.181 0.250 0.000 81.8 39.5 ?
2 0.286 0.750 0.000 81.8 39.5 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.948
_oxdiff_exptl_absorpt_empirical_full_min 0.520
####################################################################### 
# 
# 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_compound2_190K
_database_code_depnum_ccdc_archive 'CCDC 1986388'
_audit_update_record             
;
2020-04-29 deposited with the CCDC.	2020-05-05 downloaded from the CCDC.
;
_audit_creation_date             2020-04-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H20 Fe N8 Pt'
_chemical_formula_sum            'C28 H20 Fe N8 Pt'
_chemical_formula_weight         719.46
_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_H-M_alt        'C m m m'
_space_group_name_Hall           '-C 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'

_cell_length_a                   7.2305(3)
_cell_length_b                   28.3930(14)
_cell_length_c                   7.3865(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1516.42(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5306
_cell_measurement_temperature    190
_cell_measurement_theta_max      29.7000
_cell_measurement_theta_min      3.5650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.115
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0860
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9060
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.632
_diffrn_reflns_theta_min         3.546
_diffrn_ambient_temperature      190
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      9.00  34.00   0.50   23.00    --    0.00  58.00  40.00   50
  2  ω    -58.00 -33.00   0.50   23.00    --    0.00 -58.00-100.00   50
  3  ω    -41.00 -14.00   0.50   23.00    --    0.00 -82.00-120.00   54
  4  ω    -58.00  17.00   0.50   23.00    --    0.00 -82.00 -30.00  150
  5  ω    -56.00 -29.00   0.50   23.00    --    0.00 -82.00  60.00   54
  6  ω    -76.00  22.00   0.50   23.00    --    0.00 -77.00-180.00  196
  7  ω    -60.00 -32.00   0.50   23.00    --    0.00 -82.00  30.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0575464000
_diffrn_orient_matrix_UB_12      0.0586468000
_diffrn_orient_matrix_UB_13      -0.0132987000
_diffrn_orient_matrix_UB_21      -0.0323841000
_diffrn_orient_matrix_UB_22      -0.0407231000
_diffrn_orient_matrix_UB_23      -0.0211264000
_diffrn_orient_matrix_UB_31      -0.0697448000
_diffrn_orient_matrix_UB_32      0.0672066000
_diffrn_orient_matrix_UB_33      -0.0011783000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1108
_reflns_number_total             1183
_reflns_odcompleteness_completeness 99.46
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.636
_refine_diff_density_min         -1.407
_refine_diff_density_rms         0.202
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1183
_refine_ls_number_restraints     199
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      2.233
_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)+(0.0747P)²+8.3153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1176
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Fe1-N1
 2.09 with sigma of 0.02
 C3-C6
 1.5 with sigma of 0.02
 C6-C7
 1.38 with sigma of 0.02
 C7-C8
 1.5 with sigma of 0.02
 C10-C9 = C11-C8 = C12-N2
 1.38 with sigma of 0.02
3. Restrained planarity
 N1, C5, C4, C3, C2, C1, C10, C9, C11, C8
 with sigma of 0.1
 N1, C5, C4, C3, C2, C1, C10, C9, C11, C8, C7, C6, C12, N2
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N1 \\sim C5 \\sim C4 \\sim C3 \\sim C2 \\sim C1 \\sim C10 \\sim C9 \\sim C8
\\sim N2 \\sim C12 \\sim C11 \\sim C7 \\sim C6: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
Uanis(N1) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C3) \\sim
Ueq, Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C9)
\\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C12) \\sim Ueq,
Uanis(C11) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C6) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: N1(0.25) C5(0.25) H5(0.25) C4(0.25) H4(0.25) C3(0.25) C2(0.25)
 H2(0.25) C1(0.25) H1(0.25) C10(0.25) H10(0.25) C9(0.25) H9(0.25) C8(0.25)
 N2(0.25) C12(0.25) H12(0.25) C11(0.25) H11(0.25) C7(0.25) H7(0.25) C6(0.25)
 H6(0.25)
6.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C2(H2), C1(H1), C10(H10), C9(H9), C12(H12), C11(H11), C7(H7),
 C6(H6)
6.b Fitted hexagon refined as free rotating group:
 N1(C5,C4,C3,C2,C1), C10(C9,C8,N2,C12,C11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.5000 0.5000 1.0000 0.0341(2) Uani 1 8 d S T P A .
Fe1 Fe 0.0000 0.5000 0.5000 0.0240(4) Uani 1 8 d DS T P . .
N3 N 0.1973(8) 0.5000 0.6950(10) 0.0379(13) Uani 1 2 d S T P A .
C13 C 0.3055(9) 0.5000 0.8072(11) 0.0370(15) Uani 1 2 d S T P . .
N1 N 0.000(4) 0.5730(2) 0.5303(15) 0.032(3) Uani 0.25 1 d DS TU P A -1
C5 C 0.020(5) 0.5999(4) 0.3742(12) 0.036(5) Uani 0.25 1 d G U . A -1
H5 H 0.0340 0.5851 0.2626 0.043 Uiso 0.25 1 calc R . . A -1
C4 C 0.017(4) 0.6487(3) 0.3848(12) 0.050(5) Uani 0.25 1 d G U . A -1
H4 H 0.0304 0.6667 0.2804 0.060 Uiso 0.25 1 calc R . . A -1
C3 C -0.004(3) 0.6707(2) 0.5516(14) 0.050(4) Uani 0.25 1 d DG U . A -1
C2 C -0.024(4) 0.6438(4) 0.7078(11) 0.046(6) Uani 0.25 1 d G U . A -1
H2 H -0.0380 0.6586 0.8193 0.055 Uiso 0.25 1 calc R . . A -1
C1 C -0.021(4) 0.5950(3) 0.6971(12) 0.043(6) Uani 0.25 1 d G U . A -1
H1 H -0.0345 0.5770 0.8015 0.052 Uiso 0.25 1 calc R . . A -1
C10 C -0.021(5) 0.8789(4) 0.6190(13) 0.061(7) Uani 0.25 1 d D U . A -1
H10 H -0.0397 0.8954 0.7262 0.073 Uiso 0.25 1 calc R . . A -1
C9 C -0.022(5) 0.8299(4) 0.6199(13) 0.058(7) Uani 0.25 1 d DG U . A -1
H9 H -0.0402 0.8137 0.7277 0.070 Uiso 0.25 1 calc R . . A -1
C8 C 0.006(4) 0.8052(3) 0.4596(16) 0.046(4) Uani 0.25 1 d DG U . A -1
N2 N 0.033(3) 0.8295(4) 0.2984(13) 0.059(6) Uani 0.25 1 d DG U . A -1
C12 C 0.034(4) 0.8784(4) 0.2975(12) 0.061(7) Uani 0.25 1 d DG U . A -1
H12 H 0.0520 0.8947 0.1897 0.073 Uiso 0.25 1 calc R . . A -1
C11 C 0.006(5) 0.9031(3) 0.4578(16) 0.046(4) Uani 0.25 1 d DG U . A -1
H11 H 0.0064 0.9359 0.4572 0.055 Uiso 0.25 1 calc R . . A -1
C7 C 0.011(7) 0.7536(5) 0.445(2) 0.053(5) Uani 0.25 1 d D U . A -1
H7 H 0.0294 0.7410 0.3298 0.063 Uiso 0.25 1 calc R . . A -1
C6 C -0.009(8) 0.7229(5) 0.583(3) 0.060(5) Uani 0.25 1 d D U . A -1
H6 H -0.0254 0.7344 0.6995 0.072 Uiso 0.25 1 calc R . . 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
Pt1 C13 2.001(8) 9_667 ?
Pt1 C13 2.001(8) 2_665 ?
Pt1 C13 2.001(8) 10_557 ?
Pt1 C13 2.001(8) . ?
Fe1 N3 2.027(7) 9_566 ?
Fe1 N3 2.027(7) . ?
Fe1 N3 2.027(7) 2_565 ?
Fe1 N3 2.027(7) 10_556 ?
Fe1 N1 2.084(7) . ?
N3 C13 1.140(12) . ?
N1 C5 1.3900 . ?
N1 C1 1.3900 . ?
C5 C4 1.3900 . ?
C4 C3 1.3900 . ?
C3 C2 1.3900 . ?
C3 C6 1.501(15) . ?
C2 C1 1.3900 . ?
C10 C9 1.3900 . ?
C10 C11 1.3900 . ?
C9 C8 1.3900 . ?
C8 N2 1.3900 . ?
C8 C7 1.470(14) . ?
N2 C12 1.3900 . ?
C12 C11 1.3900 . ?
C7 C6 1.349(17) . ?

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
C13 Pt1 C13 89.3(4) 9_667 10_557 ?
C13 Pt1 C13 90.7(4) 10_557 . ?
C13 Pt1 C13 180.0 9_667 . ?
C13 Pt1 C13 90.7(4) 9_667 2_665 ?
C13 Pt1 C13 180.0 10_557 2_665 ?
C13 Pt1 C13 89.3(4) 2_665 . ?
N3 Fe1 N3 89.5(4) 9_566 10_556 ?
N3 Fe1 N3 89.5(4) 2_565 . ?
N3 Fe1 N3 90.5(4) 10_556 . ?
N3 Fe1 N3 90.5(4) 9_566 2_565 ?
N3 Fe1 N3 180.0 10_556 2_565 ?
N3 Fe1 N3 180.0 9_566 . ?
N3 Fe1 N1 94.4(6) 9_566 . ?
N3 Fe1 N1 85.6(6) 2_565 . ?
N3 Fe1 N1 94.4(6) 10_556 . ?
N3 Fe1 N1 85.6(6) . . ?
C13 N3 Fe1 178.6(7) . . ?
N3 C13 Pt1 178.7(7) . . ?
C5 N1 Fe1 117.2(6) . . ?
C5 N1 C1 120.0 . . ?
C1 N1 Fe1 122.8(6) . . ?
N1 C5 C4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C4 C3 C6 125.6(11) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 C6 114.4(11) . . ?
C1 C2 C3 120.0 . . ?
C2 C1 N1 120.0 . . ?
C9 C10 C11 120.0 . . ?
C8 C9 C10 120.0 . . ?
C9 C8 N2 120.0 . . ?
C9 C8 C7 124.8(11) . . ?
N2 C8 C7 115.2(11) . . ?
C12 N2 C8 120.0 . . ?
N2 C12 C11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C6 C7 C8 125.7(15) . . ?
C7 C6 C3 121.3(16) . . ?

_platon_squeeze_details          TITL
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.016 0.250 0.000 189 29 ' '
2 -0.015 0.750 0.000 189 29 ' '

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.836
_oxdiff_exptl_absorpt_empirical_full_min 0.288
####################################################################### 
# 
# 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_compound2_298K
_database_code_depnum_ccdc_archive 'CCDC 1986387'
_audit_update_record             
;
2020-04-29 deposited with the CCDC.	2020-05-05 downloaded from the CCDC.
;
_audit_creation_date             2020-04-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H40 Fe2 N16 Pt2'
_chemical_formula_sum            'C56 H40 Fe2 N16 Pt2'
_chemical_formula_weight         1438.92
_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           74
_space_group_name_H-M_alt        'I m m a'
_space_group_name_Hall           '-I 2b 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'-x, y+1/2, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'x, -y-1/2, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   7.4043(4)
_cell_length_b                   15.1012(6)
_cell_length_c                   28.6158(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3199.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4480
_cell_measurement_temperature    298(1)
_cell_measurement_theta_max      29.7690
_cell_measurement_theta_min      4.1050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.848
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1392
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            10978
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.636
_diffrn_reflns_theta_min         3.483
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00 -18.00   0.50   25.00    --    0.00 -63.00 101.00   56
  2  ω    -56.00 -31.00   0.50   25.00    --    0.00 -70.00-120.00   50
  3  ω    -63.00  24.00   0.50   25.00    --    0.00 -82.00-150.00  174
  4  ω    -63.00 -13.00   0.50   25.00    --    0.00 -82.00  30.00  100
  5  ω    -46.00 -21.00   0.50   25.00    --    0.00 -38.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0254066000
_diffrn_orient_matrix_UB_12      0.0204792000
_diffrn_orient_matrix_UB_13      -0.0149118000
_diffrn_orient_matrix_UB_21      0.0274181000
_diffrn_orient_matrix_UB_22      0.0124609000
_diffrn_orient_matrix_UB_23      0.0612039000
_diffrn_orient_matrix_UB_31      0.0284420000
_diffrn_orient_matrix_UB_32      0.0063002000
_diffrn_orient_matrix_UB_33      -0.0721825000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1996
_reflns_number_total             2310
_reflns_odcompleteness_completeness 98.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.371
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.208
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         2310
_refine_ls_number_restraints     211
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.032
_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)+(0.0479P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0874
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C7B-C8B
 1.5 with sigma of 0.02
 N2B-C8B = C9B-C10B = C11B-C12B
 1.38 with sigma of 0.02
 Fe1-N1A
 2.207 with sigma of 0.02
 N1A-C1A = C2A-C3A = C4A-C5A
 1.38 with sigma of 0.02
 Fe1-N1B
 2.207 with sigma of 0.02
 N1B-C1B = C2B-C3B = C4B-C5B
 1.38 with sigma of 0.02
 C3A-C6A
 1.5 with sigma of 0.02
 C3B-C6B
 1.5 with sigma of 0.02
 C6B-C7B
 1.38 with sigma of 0.02
 C8A-C9A = C10A-C11A = C12A-N2A
 1.38 with sigma of 0.02
 C8A-C7A
 1.5 with sigma of 0.02
 N2A-C7A
 2.363 with sigma of 0.02
 C9A-C6A
 3.1 with sigma of 0.02
 C6A-C7A
 1.38 with sigma of 0.02
3. Restrained planarity
 N1A, N2B, C2A, C3A, C4A, C5A, C6B, C7B, C8B, C9B, C10B, C11B, C12B
 with sigma of 0.1
 N1A, N2A, C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A, C11A, C12A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(N1B) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C2B) \\sim Ueq, Uanis(C3B)
\\sim Ueq, Uanis(C4B) \\sim Ueq, Uanis(C5B) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(N1B) \\sim Ueq, Uanis(C5B) \\sim Ueq, Uanis(C4B) \\sim Ueq, Uanis(C3B)
\\sim Ueq, Uanis(C2B) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(N1A) \\sim Ueq,
Uanis(C1A) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C4A)
\\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C7B) \\sim Ueq, Uanis(C6B) \\sim Ueq,
Uanis(C8B) \\sim Ueq, Uanis(C9B) \\sim Ueq, Uanis(C10B) \\sim Ueq, Uanis(C11B)
\\sim Ueq, Uanis(C12B) \\sim Ueq, Uanis(N2B) \\sim Ueq, Uanis(C6A) \\sim Ueq,
Uanis(C7A) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(N2A) \\sim Ueq, Uanis(C12A)
\\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C9A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 N1B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: N1A(0.25) C1A(0.25) H1A(0.25) C2A(0.25) H2A(0.25) C3A(0.25)
 C4A(0.25) H4A(0.25) C5A(0.25) H5A(0.25) N1B(0.25) C5B(0.25) H5B(0.25)
 C4B(0.25) H4B(0.25) C3B(0.25) C2B(0.25) H2B(0.25) C1B(0.25) H1B(0.25)
 C6A(0.25) H6A(0.25) C6B(0.25) H6B(0.25) C7A(0.25) H7A(0.25) C7B(0.25)
 H7B(0.25) C8A(0.25) N2A(0.25) C12A(0.25) H12A(0.25) C11A(0.25) H11A(0.25)
 C10A(0.25) H10A(0.25) C9A(0.25) H9A(0.25) C8B(0.25) C9B(0.25) H9B(0.25)
 C10B(0.25) H10B(0.25) C11B(0.25) H11B(0.25) C12B(0.25) H12B(0.25) N2B(0.25)
7.a Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C2A(H2A), C4A(H4A), C5A(H5A), C5B(H5B), C4B(H4B), C2B(H2B),
 C1B(H1B), C6A(H6A), C6B(H6B), C7A(H7A), C7B(H7B), C12A(H12A), C11A(H11A),
 C10A(H10A), C9A(H9A), C9B(H9B), C10B(H10B), C11B(H11B), C12B(H12B)
7.b Fitted hexagon refined as free rotating group:
 N1A(C1A,C2A,C3A,C4A,C5A), N1B(C5B,C4B,C3B,C2B,C1B), C8A(N2A,C12A,C11A,C10A,
 C9A), C8B(C9B,C10B,C11B,C12B,N2B)
;
_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
Pt1 Pt 0.5000 0.7500 0.49620(2) 0.01980(11) Uani 1 4 d S T P . .
Fe1 Fe 0.0000 0.5000 0.5000 0.0196(2) Uani 1 4 d DS T P . .
N1A N -0.001(3) 0.4992(8) 0.5773(3) 0.037(4) Uani 0.25 1 d D U . A -1
C1A C 0.028(4) 0.4197(7) 0.6006(4) 0.071(8) Uani 0.25 1 d DG U . A -1
H1A H 0.0468 0.3679 0.5837 0.085 Uiso 0.25 1 calc R . . A -1
C2A C 0.030(3) 0.4177(7) 0.6492(4) 0.061(7) Uani 0.25 1 d DG U . A -1
H2A H 0.0500 0.3646 0.6648 0.073 Uiso 0.25 1 calc R . . A -1
C3A C 0.002(2) 0.4952(9) 0.6744(3) 0.056(5) Uani 0.25 1 d DG U . A -1
C4A C -0.027(2) 0.5746(7) 0.6511(4) 0.047(6) Uani 0.25 1 d DG U . A -1
H4A H -0.0458 0.6264 0.6680 0.056 Uiso 0.25 1 calc R . . A -1
C5A C -0.029(3) 0.5766(7) 0.6026(4) 0.033(5) Uani 0.25 1 d DG U . A -1
H5A H -0.0490 0.6298 0.5870 0.040 Uiso 0.25 1 calc R . . A -1
N1B N 0.000(4) 0.5218(8) 0.5759(2) 0.032(3) Uani 0.25 1 d DS TU P A -2
C5B C -0.027(4) 0.6053(7) 0.5952(3) 0.032(5) Uani 0.25 1 d DG U . A -2
H5B H -0.0442 0.6539 0.5758 0.038 Uiso 0.25 1 calc R . . A -2
C4B C -0.027(4) 0.6160(6) 0.6434(3) 0.041(5) Uani 0.25 1 d DG U . A -2
H4B H -0.0449 0.6719 0.6563 0.049 Uiso 0.25 1 calc R . . A -2
C3B C -0.001(4) 0.5433(7) 0.6724(2) 0.040(3) Uani 0.25 1 d DG U . A -2
C2B C 0.026(4) 0.4598(7) 0.6532(3) 0.038(5) Uani 0.25 1 d DG U . A -2
H2B H 0.0435 0.4111 0.6725 0.046 Uiso 0.25 1 calc R . . A -2
C1B C 0.026(3) 0.4491(7) 0.6049(3) 0.033(5) Uani 0.25 1 d DG U . A -2
H1B H 0.0442 0.3932 0.5920 0.040 Uiso 0.25 1 calc R . . A -2
N3 N 0.2048(6) 0.6017(3) 0.49672(10) 0.0328(8) Uani 1 1 d . . . . .
C6A C 0.011(3) 0.4764(15) 0.7259(5) 0.098(7) Uani 0.25 1 d D U . A -1
H6A H 0.0323 0.4195 0.7369 0.117 Uiso 0.25 1 calc R . . A -1
C6B C -0.019(3) 0.5558(10) 0.7239(4) 0.043(4) Uani 0.25 1 d D U . A -2
H6B H -0.0496 0.6120 0.7346 0.052 Uiso 0.25 1 calc R . . A -2
C7A C -0.013(2) 0.5432(15) 0.7549(5) 0.083(7) Uani 0.25 1 d D U . A -1
H7A H -0.0349 0.5999 0.7436 0.100 Uiso 0.25 1 calc R . . A -1
C7B C 0.006(3) 0.4911(12) 0.7561(4) 0.056(4) Uani 0.25 1 d D U . A -2
H7B H 0.0263 0.4355 0.7431 0.067 Uiso 0.25 1 calc R . . A -2
C8A C -0.005(2) 0.5264(8) 0.8069(3) 0.036(3) Uani 0.25 1 d D U . A -1
N2A N -0.035(2) 0.6069(7) 0.8291(4) 0.050(5) Uani 0.25 1 d DG U . A -1
C12A C -0.035(3) 0.6113(7) 0.8777(4) 0.079(9) Uani 0.25 1 d DG U . A -1
H12A H -0.0550 0.6652 0.8926 0.095 Uiso 0.25 1 calc R . . A -1
C11A C -0.007(3) 0.5351(9) 0.9039(3) 0.053(4) Uani 0.25 1 d DG U . A -1
H11A H -0.0070 0.5380 0.9364 0.063 Uiso 0.25 1 calc R . . A -1
C10A C 0.023(3) 0.4546(8) 0.8817(4) 0.056(6) Uani 0.25 1 d DG U . A -1
H10A H 0.0419 0.4036 0.8992 0.068 Uiso 0.25 1 calc R . . A -1
C9A C 0.023(3) 0.4502(7) 0.8331(4) 0.056(6) Uani 0.25 1 d DG U . A -1
H9A H 0.0429 0.3963 0.8182 0.067 Uiso 0.25 1 calc R . . A -1
C8B C 0.006(3) 0.4913(10) 0.8067(4) 0.059(6) Uani 0.25 1 d D U . A -2
C9B C -0.024(3) 0.5726(8) 0.8280(5) 0.051(6) Uani 0.25 1 d DG U . A -2
H9B H -0.0425 0.6229 0.8099 0.061 Uiso 0.25 1 calc R . . A -2
C10B C -0.025(4) 0.5789(8) 0.8765(5) 0.073(7) Uani 0.25 1 d DG U . A -2
H10B H -0.0449 0.6333 0.8908 0.088 Uiso 0.25 1 calc R . . A -2
C11B C 0.003(4) 0.5037(11) 0.9036(4) 0.064(6) Uani 0.25 1 d DG U . A -2
H11B H 0.0024 0.5079 0.9360 0.077 Uiso 0.25 1 calc R . . A -2
C12B C 0.033(4) 0.4224(9) 0.8822(5) 0.089(10) Uani 0.25 1 d DG U . A -2
H12B H 0.0521 0.3721 0.9003 0.107 Uiso 0.25 1 calc R . . A -2
N2B N 0.035(3) 0.4161(8) 0.8337(5) 0.111(10) Uani 0.25 1 d DG U . A -2
C13 C 0.3104(6) 0.6565(3) 0.49620(11) 0.0257(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C13 1.991(4) . ?
Pt1 C13 1.991(4) 12_655 ?
Pt1 C13 1.991(4) 2_665 ?
Pt1 C13 1.991(4) 11_575 ?
Fe1 N1A 2.213(8) . ?
Fe1 N1B 2.198(7) . ?
Fe1 N3 2.161(4) 12 ?
Fe1 N3 2.161(4) 9_566 ?
Fe1 N3 2.160(4) . ?
Fe1 N3 2.161(4) 4_566 ?
N1A C1A 1.3900 . ?
N1A C5A 1.3900 . ?
C1A H1A 0.9300 . ?
C1A C2A 1.3900 . ?
C2A H2A 0.9300 . ?
C2A C3A 1.3900 . ?
C3A C4A 1.3900 . ?
C3A C6A 1.499(15) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.3900 . ?
C5A H5A 0.9300 . ?
N1B C5B 1.3900 . ?
N1B C1B 1.3900 . ?
C5B H5B 0.9300 . ?
C5B C4B 1.3900 . ?
C4B H4B 0.9300 . ?
C4B C3B 1.3900 . ?
C3B C2B 1.3900 . ?
C3B C6B 1.491(12) . ?
C2B H2B 0.9300 . ?
C2B C1B 1.3900 . ?
C1B H1B 0.9300 . ?
N3 C13 1.139(7) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.320(17) . ?
C6B H6B 0.9300 . ?
C6B C7B 1.356(15) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.509(16) . ?
C7B H7B 0.9300 . ?
C7B C8B 1.448(14) . ?
C8A N2A 1.3900 . ?
C8A C9A 1.3900 . ?
N2A C12A 1.3900 . ?
C12A H12A 0.9300 . ?
C12A C11A 1.3900 . ?
C11A H11A 0.9300 . ?
C11A C10A 1.3900 . ?
C10A H10A 0.9300 . ?
C10A C9A 1.3900 . ?
C9A H9A 0.9300 . ?
C8B C9B 1.3900 . ?
C8B N2B 1.3900 . ?
C9B H9B 0.9300 . ?
C9B C10B 1.3900 . ?
C10B H10B 0.9300 . ?
C10B C11B 1.3900 . ?
C11B H11B 0.9300 . ?
C11B C12B 1.3900 . ?
C12B H12B 0.9300 . ?
C12B N2B 1.3900 . ?

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
C13 Pt1 C13 180.00(19) . 2_665 ?
C13 Pt1 C13 180.00(19) 12_655 11_575 ?
C13 Pt1 C13 90.3(2) . 11_575 ?
C13 Pt1 C13 89.7(2) . 12_655 ?
C13 Pt1 C13 90.3(2) 2_665 12_655 ?
C13 Pt1 C13 89.7(2) 2_665 11_575 ?
N3 Fe1 N1A 87.5(5) 4_566 . ?
N3 Fe1 N1A 92.9(5) . . ?
N3 Fe1 N1A 92.5(5) 12 . ?
N3 Fe1 N1A 87.1(5) 9_566 . ?
N3 Fe1 N1B 93.6(6) 4_566 . ?
N3 Fe1 N1B 93.6(7) 9_566 . ?
N3 Fe1 N1B 86.4(6) 12 . ?
N3 Fe1 N1B 86.4(7) . . ?
N3 Fe1 N3 89.2(2) 9_566 4_566 ?
N3 Fe1 N3 90.8(2) 9_566 12 ?
N3 Fe1 N3 180.0 . 9_566 ?
N3 Fe1 N3 89.2(2) . 12 ?
N3 Fe1 N3 90.8(2) . 4_566 ?
N3 Fe1 N3 180.00(16) 12 4_566 ?
C1A N1A Fe1 118.9(6) . . ?
C1A N1A C5A 120.0 . . ?
C5A N1A Fe1 121.0(6) . . ?
N1A C1A H1A 120.0 . . ?
C2A C1A N1A 120.0 . . ?
C2A C1A H1A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C1A C2A C3A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A C6A 110.2(12) . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A C6A 129.8(12) . . ?
C3A C4A H4A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
N1A C5A H5A 120.0 . . ?
C4A C5A N1A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5B N1B Fe1 121.9(6) . . ?
C5B N1B C1B 120.0 . . ?
C1B N1B Fe1 118.1(6) . . ?
N1B C5B H5B 120.0 . . ?
N1B C5B C4B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B C6B 118.4(9) . . ?
C2B C3B C6B 121.3(9) . . ?
C3B C2B H2B 120.0 . . ?
C1B C2B C3B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
N1B C1B H1B 120.0 . . ?
C2B C1B N1B 120.0 . . ?
C2B C1B H1B 120.0 . . ?
C13 N3 Fe1 177.9(3) . . ?
C3A C6A H6A 121.0 . . ?
C7A C6A C3A 117.9(18) . . ?
C7A C6A H6A 121.0 . . ?
C3B C6B H6B 117.7 . . ?
C7B C6B C3B 124.6(14) . . ?
C7B C6B H6B 117.7 . . ?
C6A C7A H7A 120.4 . . ?
C6A C7A C8A 119.1(18) . . ?
C8A C7A H7A 120.4 . . ?
C6B C7B H7B 113.6 . . ?
C6B C7B C8B 132.7(16) . . ?
C8B C7B H7B 113.6 . . ?
N2A C8A C7A 107.3(10) . . ?
N2A C8A C9A 120.0 . . ?
C9A C8A C7A 132.7(10) . . ?
C12A N2A C8A 120.0 . . ?
N2A C12A H12A 120.0 . . ?
N2A C12A C11A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C9A C10A C11A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C10A C9A C8A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C9B C8B C7B 116.2(12) . . ?
C9B C8B N2B 120.0 . . ?
N2B C8B C7B 123.8(12) . . ?
C8B C9B H9B 120.0 . . ?
C8B C9B C10B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C11B C10B C9B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C12B C11B C10B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C11B C12B N2B 120.0 . . ?
N2B C12B H12B 120.0 . . ?
C12B N2B C8B 120.0 . . ?
N3 C13 Pt1 178.4(4) . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
2 0 0 5.508
0 2 0 2.698
2 2 0 6.137
1 0 1 2.842
0 1 1 1.525
3 2 1 8.742
0 0 2 1.423
1 1 2 3.379
0 2 2 3.050
0 1 3 2.526
0 0 4 2.847
0 2 4 3.924

_platon_squeeze_details          
;
TITL rt_942    I m m a      R = 0.07
CELL    7.4043   15.1012   28.6158     90.00     90.00     90.00
SPGR Imma
# Solvent Accessible Volume =       995
# Electrons Found in S.A.V. =       224
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.500 0.756 0.203 !      14.19 eA-3
C102 0.250 0.750 0.250 !      11.03 eA-3
Q103 0.500 0.252 0.477 !       2.87 eA-3
C104 1.000 0.746 0.211 !       2.83 eA-3
C105 0.781 0.252 0.203 !       2.77 eA-3
Q106 0.934 0.750 0.031 !       2.27 eA-3
C107 0.500 0.748 0.250 !       2.21 eA-3
Q108 0.908 0.776 0.008 !       2.16 eA-3
C109 0.195 0.755 0.133 !       2.06 eA-3
C110 0.366 0.250 0.289 !       1.93 eA-3
Q111 1.000 0.752 0.016 !       1.80 eA-3
C112 0.239 0.756 0.203 !       1.62 eA-3
Q113 1.000 0.255 0.219 !       1.54 eA-3
Q114 1.000 0.015 0.202 !       1.53 eA-3
C115 0.196 0.748 0.180 !       1.51 eA-3
Q116 0.120 0.243 0.031 !       1.40 eA-3
Q117 0.500 0.441 0.219 !       1.40 eA-3
C118 0.720 0.755 0.172 !       1.39 eA-3
C119 0.307 0.751 0.125 !       1.24 eA-3
Q120 1.000 0.940 0.384 !       1.23 eA-3
Q121 1.000 0.609 0.170 !       1.21 eA-3
C122 0.250 0.219 0.256 !       1.17 eA-3
C123 0.500 0.756 0.156 !       1.12 eA-3
Q124 0.567 0.685 0.211 !       1.10 eA-3
C125 0.740 0.745 0.391 !       1.05 eA-3
Q126 0.500 0.126 0.140 !       1.04 eA-3
Q127 0.500 0.218 0.294 !       1.02 eA-3
Q128 0.575 0.251 0.188 !       1.01 eA-3
Q129 0.253 0.058 0.004 !       1.01 eA-3
Q130 1.000 0.749 0.055 !       0.97 eA-3
C131 0.500 0.750 0.117 !       0.96 eA-3
Q132 0.500 0.450 0.189 !       0.95 eA-3
Q133 0.500 0.626 0.248 !       0.94 eA-3
Q134 1.000 0.813 0.030 !       0.93 eA-3
Q135 0.810 0.656 0.298 !       0.93 eA-3
Q136 0.500 0.660 0.085 !       0.93 eA-3
C137 0.197 0.706 0.223 !       0.93 eA-3
Q138 1.000 0.342 0.186 !       0.92 eA-3
Q139 1.000 0.894 0.363 !       0.91 eA-3
Q140 0.500 0.394 0.863 !       0.91 eA-3
C141 0.776 0.811 0.269 !       0.90 eA-3
Q142 0.555 0.126 0.384 !       0.90 eA-3
Q143 0.563 0.723 0.133 !       0.90 eA-3
Q144 0.790 1.000 0.000 !       0.89 eA-3
C145 0.739 0.250 0.102 !       0.88 eA-3
Q146 1.000 0.753 0.156 !       0.88 eA-3
Q147 0.500 0.059 0.249 !       0.87 eA-3
Q148 0.223 0.311 0.007 !       0.86 eA-3
Q149 0.185 0.660 0.109 !       0.86 eA-3
Q150 0.782 0.743 0.047 !       0.85 eA-3
Q151 0.500 0.789 0.007 !       0.85 eA-3
Q152 0.500 0.502 0.022 !       0.84 eA-3
Q153 0.558 0.128 0.099 !       0.84 eA-3
Q154 0.751 0.874 0.094 !       0.83 eA-3
Q155 0.500 0.616 0.092 !       0.83 eA-3
C156 0.598 0.284 0.253 !       0.82 eA-3
C157 1.000 0.749 0.117 !       0.82 eA-3
Q158 0.194 0.683 0.151 !       0.82 eA-3
Q159 0.500 0.756 0.406 !       0.81 eA-3
Q160 0.745 0.801 0.057 !       0.81 eA-3
Q161 0.747 0.185 0.191 !       0.81 eA-3
Q162 1.000 0.248 0.055 !       0.81 eA-3
Q163 0.750 0.531 0.248 !       0.81 eA-3
Q164 0.246 0.251 0.031 !       0.80 eA-3
Q165 1.000 0.644 0.273 !       0.79 eA-3
Q166 0.063 0.254 0.492 !       0.79 eA-3
Q167 0.249 0.686 0.191 !       0.78 eA-3
Q168 0.500 0.563 0.241 !       0.78 eA-3
Q169 0.500 0.157 0.180 !       0.78 eA-3
Q170 1.000 0.937 0.154 !       0.78 eA-3
Q171 0.686 0.249 0.367 !       0.78 eA-3
Q172 0.500 0.356 0.403 !       0.78 eA-3
Q173 0.621 0.850 0.134 !       0.77 eA-3
Q174 0.500 0.125 0.344 !       0.75 eA-3
Q175 0.500 0.455 0.102 !       0.75 eA-3
C176 0.500 0.251 0.250 !       0.75 eA-3
Q177 0.804 0.370 0.004 !       0.75 eA-3
C178 1.000 0.792 0.264 !       0.74 eA-3
Q179 0.932 0.182 0.023 !       0.74 eA-3
Q180 0.500 0.088 0.004 !       0.73 eA-3
C181 0.772 0.250 0.328 !       0.73 eA-3
Q182 0.500 0.657 0.310 !       0.73 eA-3
Q183 0.130 0.246 0.070 !       0.72 eA-3
Q184 0.229 0.675 0.492 !       0.72 eA-3
Q185 0.628 0.189 0.000 !       0.72 eA-3
Q186 1.000 0.275 0.086 !       0.70 eA-3
Q187 0.300 0.744 0.008 !       0.70 eA-3
Q188 1.000 0.505 0.246 !       0.69 eA-3
Q189 0.864 0.544 0.014 !       0.67 eA-3
Q190 0.315 0.662 0.074 !       0.67 eA-3
Q191 1.000 0.157 0.217 !       0.66 eA-3
Q192 1.000 0.323 0.134 !       0.66 eA-3
Q193 1.000 0.449 0.062 !       0.65 eA-3
Q194 1.000 0.281 0.296 !       0.64 eA-3
Q195 0.815 0.104 0.125 !       0.64 eA-3
Q196 0.500 0.972 0.220 !       0.64 eA-3
Q197 0.935 0.309 0.208 !       0.64 eA-3
Q198 0.934 0.161 0.251 !       0.64 eA-3
Q199 0.066 0.839 0.749 !       0.64 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.039 0.750 0.250 291 84 ' '
2 -0.018 0.250 0.250 185 29 ' '
3 0.000 0.250 0.466 7 0 ' '
4 0.000 0.750 0.535 7 0 ' '
5 -0.054 0.250 0.750 291 84 ' '
6 -0.017 0.750 0.750 184 29 ' '
7 0.500 0.250 0.034 7 0 ' '
8 0.500 0.750 0.966 7 0 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 16.870
_oxdiff_exptl_absorpt_empirical_full_min 0.283
####################################################################### 
# 
# 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_compound1_195K
_database_code_depnum_ccdc_archive 'CCDC 1986385'
_audit_update_record             
;
2020-04-29 deposited with the CCDC.	2020-05-05 downloaded from the CCDC.
;
_audit_creation_date             2020-04-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H40 Fe2 N16 Pd2'
_chemical_formula_sum            'C56 H40 Fe2 N16 Pd2'
_chemical_formula_weight         1261.54
_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           74
_space_group_name_H-M_alt        'I m m a'
_space_group_name_Hall           '-I 2b 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'-x, y+1/2, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'x, -y-1/2, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   7.2795(5)
_cell_length_b                   14.9441(13)
_cell_length_c                   28.394(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3088.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3171
_cell_measurement_temperature    195
_cell_measurement_theta_max      29.9780
_cell_measurement_theta_min      3.9750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            15817
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.558
_diffrn_reflns_theta_min         3.838
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      195
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00 -36.00   0.50   25.00    --    0.10 -27.00 -33.00   50
  2  ω     13.00  38.00   0.50   25.00    --    0.10  27.00 128.00   50
  3  ω    -62.00  31.00   0.50   25.00    --    0.10 -82.00-120.00  186
  4  ω    -28.00   9.00   0.50   25.00    --    0.10 -38.00-180.00   74
  5  ω      4.00  29.00   0.50   25.00    --    0.10 -77.00   0.00   50
  6  ω    -24.00  29.00   0.50   25.00    --    0.10 -82.00 -60.00  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0937198000
_diffrn_orient_matrix_UB_12      0.0114165000
_diffrn_orient_matrix_UB_13      -0.0032119000
_diffrn_orient_matrix_UB_21      0.0062262000
_diffrn_orient_matrix_UB_22      0.0124549000
_diffrn_orient_matrix_UB_23      0.0240401000
_diffrn_orient_matrix_UB_31      0.0258325000
_diffrn_orient_matrix_UB_32      -0.0443896000
_diffrn_orient_matrix_UB_33      0.0059368000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1891
_reflns_number_total             2281
_reflns_odcompleteness_completeness 99.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.898
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         2281
_refine_ls_number_restraints     656
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0741
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0346P)²+51.8025P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1778
_refine_ls_wR_factor_ref         0.1829
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Fe1-N1B
 2.1 with sigma of 0.02
 N1B-C1B = C2B-C3B = C4B-C5B
 1.38 with sigma of 0.02
 C3B-C6B
 1.5 with sigma of 0.02
 C6B-C7B
 1.38 with sigma of 0.02
 N2B-C6B
 2.9 with sigma of 0.02
 N1A-Fe1
 2.1 with sigma of 0.02
 N2A-C6A
 2.9 with sigma of 0.02
 C6A-C7A
 1.38 with sigma of 0.02
3. Restrained planarity
 N1B, N2B, C1B, C2B, C3B, C4B, C5B, C6B, C7B, C8B, C9B, C10B, C11B, C12B
 with sigma of 0.1
 N1A, N2A, C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A, C11A, C12A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N1A \\sim N1B \\sim N2A \\sim N2B \\sim C1A \\sim C1B \\sim C2A \\sim C2B \\sim
C3A \\sim C3B \\sim C4A \\sim C4B \\sim C5A \\sim C5B \\sim C6A \\sim C6B \\sim
C7A \\sim C7B \\sim C8A \\sim C8B \\sim C9A \\sim C9B \\sim C10A \\sim C10B
\\sim C11A \\sim C11B \\sim C12A \\sim C12B: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(N1A) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C2A)
\\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C4A) \\sim Ueq,
Uanis(C8A) \\sim Ueq, Uanis(N2A) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C6A)
\\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C12A) \\sim Ueq,
Uanis(N1B) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C2B) \\sim Ueq, Uanis(C3B)
\\sim Ueq, Uanis(C4B) \\sim Ueq, Uanis(C5B) \\sim Ueq, Uanis(C8B) \\sim Ueq,
Uanis(N2B) \\sim Ueq, Uanis(C12B) \\sim Ueq, Uanis(C11B) \\sim Ueq, Uanis(C10B)
\\sim Ueq, Uanis(C9B) \\sim Ueq, Uanis(C6B) \\sim Ueq, Uanis(C7B) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: N1A(0.25) N1B(0.25) C1B(0.25) H1B(0.25) C2B(0.25) H2B(0.25)
 C3B(0.25) C4B(0.25) H4B(0.25) C5B(0.25) H5B(0.25) N2A(0.25) C1A(0.25)
 H1A(0.25) C2A(0.25) H2A(0.25) C3A(0.25) C4A(0.25) H4A(0.25) C5A(0.25)
 H5A(0.25) C6A(0.25) H6A(0.25) C6B(0.25) H6B(0.25) C7A(0.25) H7A(0.25)
 C7B(0.25) H7B(0.25) C8A(0.25) C8B(0.25) N2B(0.25) C12B(0.25) H12B(0.25)
 C11B(0.25) H11B(0.25) C10B(0.25) H10B(0.25) C9B(0.25) H9B(0.25) C9A(0.25)
 H9A(0.25) C10A(0.25) H10A(0.25) C11A(0.25) H11A(0.25) C12A(0.25) H12A(0.25)
6.a Aromatic/amide H refined with riding coordinates:
 C1B(H1B), C2B(H2B), C4B(H4B), C5B(H5B), C1A(H1A), C2A(H2A), C4A(H4A),
 C5A(H5A), C6A(H6A), C6B(H6B), C7A(H7A), C7B(H7B), C12B(H12B), C11B(H11B),
 C10B(H10B), C9B(H9B), C9A(H9A), C10A(H10A), C11A(H11A), C12A(H12A)
6.b Fitted hexagon refined as free rotating group:
 N1B(C1B,C2B,C3B,C4B,C5B), C8B(N2B,C12B,C11B,C10B,C9B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.5000 0.7500 0.50370(3) 0.0335(3) Uani 1 4 d S T P . .
Fe1 Fe 0.0000 0.5000 0.5000 0.0273(4) Uani 1 4 d DS T P . .
N1A N -0.007(2) 0.4724(10) 0.5732(4) 0.027(2) Uani 0.25 1 d D U . A -1
N1B N 0.001(2) 0.5067(7) 0.5746(2) 0.026(2) Uani 0.25 1 d D U . A -2
C1B C -0.028(2) 0.5873(6) 0.5978(3) 0.029(3) Uani 0.25 1 d DG U . A -2
H1B H -0.0449 0.6396 0.5806 0.035 Uiso 0.25 1 calc R . . A -2
C2B C -0.0321(19) 0.5898(6) 0.6467(3) 0.030(3) Uani 0.25 1 d DG U . A -2
H2B H -0.0517 0.6438 0.6623 0.036 Uiso 0.25 1 calc R . . A -2
C3B C -0.0067(15) 0.5117(7) 0.6725(2) 0.028(2) Uani 0.25 1 d DG U . A -2
C4B C 0.023(2) 0.4310(6) 0.6493(3) 0.025(2) Uani 0.25 1 d DG U . A -2
H4B H 0.0396 0.3787 0.6665 0.030 Uiso 0.25 1 calc R . . A -2
C5B C 0.027(2) 0.4285(6) 0.6004(3) 0.023(3) Uani 0.25 1 d DG U . A -2
H5B H 0.0464 0.3746 0.5849 0.028 Uiso 0.25 1 calc R . . A -2
N2A N 0.023(3) 0.4208(12) 0.8263(5) 0.041(3) Uani 0.25 1 d D U . A -1
N3 N 0.1992(6) 0.5984(4) 0.50327(16) 0.0384(11) Uani 1 1 d . . . . .
C1A C 0.023(2) 0.3960(12) 0.5928(6) 0.026(3) Uani 0.25 1 d . U . A -1
H1A H 0.0414 0.3465 0.5735 0.031 Uiso 0.25 1 calc R . . A -1
C2A C 0.029(2) 0.3837(12) 0.6420(6) 0.025(3) Uani 0.25 1 d . U . A -1
H2A H 0.0498 0.3268 0.6541 0.030 Uiso 0.25 1 calc R . . A -1
C3A C 0.004(2) 0.4536(10) 0.6722(5) 0.025(2) Uani 0.25 1 d . U . A -1
C4A C -0.028(2) 0.5349(13) 0.6508(6) 0.028(2) Uani 0.25 1 d . U . A -1
H4A H -0.0493 0.5852 0.6694 0.033 Uiso 0.25 1 calc R . . A -1
C5A C -0.030(2) 0.5432(12) 0.6020(6) 0.025(3) Uani 0.25 1 d . U . A -1
H5A H -0.0485 0.5995 0.5888 0.030 Uiso 0.25 1 calc R . . A -1
C6A C 0.011(2) 0.4423(10) 0.7238(5) 0.029(2) Uani 0.25 1 d D U . A -1
H6A H 0.0334 0.3855 0.7360 0.035 Uiso 0.25 1 calc R . . A -1
C6B C -0.014(2) 0.5203(9) 0.7259(4) 0.031(2) Uani 0.25 1 d D U . A -2
H6B H -0.0362 0.5767 0.7384 0.037 Uiso 0.25 1 calc R . . A -2
C7A C -0.014(2) 0.5120(9) 0.7546(5) 0.028(2) Uani 0.25 1 d D U . A -1
H7A H -0.0363 0.5683 0.7418 0.034 Uiso 0.25 1 calc R . . A -1
C7B C 0.010(2) 0.4533(11) 0.7556(6) 0.034(2) Uani 0.25 1 d D U . A -2
H7B H 0.0316 0.3963 0.7437 0.041 Uiso 0.25 1 calc R . . A -2
C8A C -0.009(3) 0.5045(14) 0.8063(7) 0.036(2) Uani 0.25 1 d . U . A -1
C8B C 0.004(2) 0.4658(10) 0.8053(4) 0.040(2) Uani 0.25 1 d . U . A -2
N2B N -0.027(2) 0.5446(8) 0.8301(4) 0.046(3) Uani 0.25 1 d DG U . A -2
C12B C -0.030(3) 0.5436(8) 0.8790(4) 0.045(3) Uani 0.25 1 d G U . A -2
H12B H -0.0500 0.5963 0.8956 0.054 Uiso 0.25 1 calc R . . A -2
C11B C -0.002(3) 0.4638(9) 0.9032(4) 0.041(3) Uani 0.25 1 d G U . A -2
H11B H -0.0045 0.4631 0.9359 0.049 Uiso 0.25 1 calc R . . A -2
C10B C 0.028(3) 0.3849(8) 0.8784(5) 0.047(3) Uani 0.25 1 d G U . A -2
H10B H 0.0461 0.3315 0.8945 0.056 Uiso 0.25 1 calc R . . A -2
C9B C 0.031(3) 0.3859(8) 0.8294(5) 0.042(3) Uani 0.25 1 d G U . A -2
H9B H 0.0513 0.3332 0.8128 0.051 Uiso 0.25 1 calc R . . A -2
C9A C -0.039(3) 0.5845(17) 0.8328(8) 0.045(3) Uani 0.25 1 d . U . A -1
H9A H -0.0613 0.6396 0.8186 0.053 Uiso 0.25 1 calc R . . A -1
C10A C -0.033(3) 0.5731(17) 0.8822(8) 0.046(3) Uani 0.25 1 d . U . A -1
H10A H -0.0511 0.6229 0.9012 0.055 Uiso 0.25 1 calc R . . A -1
C11A C -0.002(4) 0.4978(16) 0.9019(8) 0.045(3) Uani 0.25 1 d . U . A -1
H11A H 0.0001 0.4942 0.9346 0.054 Uiso 0.25 1 calc RS T P A -1
C12A C 0.028(3) 0.4181(15) 0.8742(8) 0.043(3) Uani 0.25 1 d . U . A -1
H12A H 0.0503 0.3640 0.8894 0.051 Uiso 0.25 1 calc R . . A -1
C13 C 0.3075(7) 0.6544(4) 0.50352(18) 0.0363(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C13 2.001(6) 2_665 ?
Pd1 C13 2.002(6) . ?
Pd1 C13 2.001(6) 12_655 ?
Pd1 C13 2.001(6) 11_575 ?
Fe1 N1A 2.119(12) . ?
Fe1 N1B 2.121(7) . ?
Fe1 N3 2.068(5) 12 ?
Fe1 N3 2.068(5) 9_566 ?
Fe1 N3 2.068(5) 4_566 ?
Fe1 N3 2.068(5) . ?
N1A C1A 1.29(2) . ?
N1A C5A 1.35(2) . ?
N1B C1B 1.3900 . ?
N1B C5B 1.3900 . ?
C1B C2B 1.3900 . ?
C2B C3B 1.3900 . ?
C3B C4B 1.3900 . ?
C3B C6B 1.522(13) . ?
C4B C5B 1.3900 . ?
N2A C8A 1.39(3) . ?
N2A C12A 1.36(2) . ?
N3 C13 1.149(8) . ?
C1A C2A 1.41(2) . ?
C2A C3A 1.36(2) . ?
C3A C4A 1.38(2) . ?
C3A C6A 1.478(19) . ?
C4A C5A 1.39(2) . ?
C6A C7A 1.371(15) . ?
C6B C7B 1.321(15) . ?
C7A C8A 1.47(2) . ?
C7B C8B 1.424(19) . ?
C8A C9A 1.43(3) . ?
C8B N2B 1.3900 . ?
C8B C9B 1.3900 . ?
N2B C12B 1.3900 . ?
C12B C11B 1.3900 . ?
C11B C10B 1.3900 . ?
C10B C9B 1.3900 . ?
C9A C10A 1.41(3) . ?
C10A C11A 1.28(3) . ?
C11A C12A 1.44(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
C13 Pd1 C13 91.1(3) 2_665 12_655 ?
C13 Pd1 C13 91.1(3) 11_575 . ?
C13 Pd1 C13 179.7(3) 2_665 . ?
C13 Pd1 C13 88.9(3) 2_665 11_575 ?
C13 Pd1 C13 179.7(3) 12_655 11_575 ?
C13 Pd1 C13 88.9(3) 12_655 . ?
N3 Fe1 N1A 96.4(4) . . ?
N3 Fe1 N1A 85.5(5) 4_566 . ?
N3 Fe1 N1A 83.6(4) 9_566 . ?
N3 Fe1 N1A 94.5(5) 12 . ?
N3 Fe1 N1B 85.3(4) . . ?
N3 Fe1 N1B 85.7(4) 12 . ?
N3 Fe1 N1B 94.7(4) 9_566 . ?
N3 Fe1 N1B 94.3(4) 4_566 . ?
N3 Fe1 N3 90.9(3) 9_566 12 ?
N3 Fe1 N3 90.9(3) . 4_566 ?
N3 Fe1 N3 180.00(16) . 9_566 ?
N3 Fe1 N3 89.1(3) 9_566 4_566 ?
N3 Fe1 N3 89.1(3) . 12 ?
N3 Fe1 N3 180.0(3) 12 4_566 ?
C1A N1A Fe1 126.3(11) . . ?
C1A N1A C5A 117.0(14) . . ?
C5A N1A Fe1 116.5(11) . . ?
C1B N1B Fe1 120.9(6) . . ?
C1B N1B C5B 120.0 . . ?
C5B N1B Fe1 119.1(6) . . ?
N1B C1B C2B 120.0 . . ?
C3B C2B C1B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B C6B 116.6(9) . . ?
C4B C3B C6B 123.4(9) . . ?
C3B C4B C5B 120.0 . . ?
C4B C5B N1B 120.0 . . ?
C12A N2A C8A 115.9(17) . . ?
C13 N3 Fe1 177.5(4) . . ?
N1A C1A C2A 123.2(16) . . ?
C3A C2A C1A 121.3(16) . . ?
C2A C3A C4A 114.9(15) . . ?
C2A C3A C6A 122.2(14) . . ?
C4A C3A C6A 122.9(15) . . ?
C3A C4A C5A 121.2(16) . . ?
N1A C5A C4A 122.2(16) . . ?
C7A C6A C3A 122.7(14) . . ?
C7B C6B C3B 124.6(13) . . ?
C6A C7A C8A 125.0(16) . . ?
C6B C7B C8B 122.0(15) . . ?
N2A C8A C7A 118.6(16) . . ?
N2A C8A C9A 124.2(17) . . ?
C9A C8A C7A 117.1(18) . . ?
N2B C8B C7B 128.2(12) . . ?
N2B C8B C9B 120.0 . . ?
C9B C8B C7B 111.8(11) . . ?
C12B N2B C8B 120.0 . . ?
N2B C12B C11B 120.0 . . ?
C12B C11B C10B 120.0 . . ?
C9B C10B C11B 120.0 . . ?
C10B C9B C8B 120.0 . . ?
C10A C9A C8A 115(2) . . ?
C11A C10A C9A 123(2) . . ?
C10A C11A C12A 121.0(19) . . ?
N2A C12A C11A 121(2) . . ?
N3 C13 Pd1 178.9(5) . . ?

_platon_squeeze_details          TITL
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.027 0.250 0.250 241 50 ' '
2 -0.023 0.750 0.250 111 18 ' '
3 -0.034 0.750 0.750 241 50 ' '
4 -0.025 0.250 0.750 111 18 ' '
5 0.243 0.750 0.097 10 1 ' '
6 0.243 0.250 0.902 10 2 ' '
7 0.256 0.750 0.402 10 1 ' '
8 0.256 0.250 0.597 10 1 ' '
9 0.743 0.750 0.402 10 2 ' '
10 0.743 0.250 0.597 10 1 ' '
11 0.756 0.750 0.097 10 1 ' '
12 0.756 0.250 0.902 10 1 ' '

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.253
_oxdiff_exptl_absorpt_empirical_full_min 0.660
####################################################################### 
# 
# 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_compound1_85K
_database_code_depnum_ccdc_archive 'CCDC 1986386'
_audit_update_record             
;
2020-04-29 deposited with the CCDC.	2020-05-05 downloaded from the CCDC.
;
_audit_creation_date             2020-04-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H40 Fe2 N16 Pd2'
_chemical_formula_sum            'C56 H40 Fe2 N16 Pd2'
_chemical_formula_weight         1261.54
_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           74
_space_group_name_H-M_alt        'I m m a'
_space_group_name_Hall           '-I 2b 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'x, -y, -z'
'-x, y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'-x, y, z'
'x, -y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y, z+1/2'

_cell_length_a                   14.6772(11)
_cell_length_b                   7.1611(4)
_cell_length_c                   28.221(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2966.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3284
_cell_measurement_temperature    84.9(10)
_cell_measurement_theta_max      29.7210
_cell_measurement_theta_min      4.0030
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.849
_exptl_absorpt_coefficient_mu    1.125
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            11530
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.650
_diffrn_reflns_theta_min         3.479
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      84.9(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00 -36.00   0.50   25.00    --    0.10 -29.00 -25.00   50
  2  ω     26.00  51.00   0.50   25.00    --    0.10  29.00 135.00   50
  3  ω      6.00  31.00   0.50   25.00    --    0.10 -82.00 -60.00   50
  4  ω    -76.00  -4.00   0.50   25.00    --    0.10 -77.00-120.00  144
  5  ω     -8.00  20.00   0.50   25.00    --    0.10 -82.00   0.00   56
  6  ω    -51.00 -26.00   0.50   25.00    --    0.10 -82.00 -60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0103347000
_diffrn_orient_matrix_UB_12      0.0949808000
_diffrn_orient_matrix_UB_13      -0.0047031000
_diffrn_orient_matrix_UB_21      -0.0149694000
_diffrn_orient_matrix_UB_22      0.0114745000
_diffrn_orient_matrix_UB_23      0.0237106000
_diffrn_orient_matrix_UB_31      0.0447582000
_diffrn_orient_matrix_UB_32      0.0257646000
_diffrn_orient_matrix_UB_33      0.0068769000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1813
_reflns_number_total             2166
_reflns_odcompleteness_completeness 99.43
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.919
_refine_diff_density_min         -1.221
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         2166
_refine_ls_number_restraints     861
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0572
_refine_ls_restrained_S_all      1.815
_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)+(0.0339P)²+43.9337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1481
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N1A-C1A = C5A-C3A = C2A-C4A
 1.38 with sigma of 0.02
 Fe1-N1A
 2.016 with sigma of 0.02
 Fe1-N1B
 2.017 with sigma of 0.02
 N1B-C5B = C4B-C3B = C2B-C1B
 1.38 with sigma of 0.02
 C3B-C6B
 1.5 with sigma of 0.02
 C7B-C8B
 1.5 with sigma of 0.02
 C8B-C9B = C10B-C11B = C12B-N2B
 1.38 with sigma of 0.02
 C9A-C6A
 3 with sigma of 0.02
 C9B-C6B
 3 with sigma of 0.02
 C6A-C7A
 1.38 with sigma of 0.02
 C6B-C7B
 1.38 with sigma of 0.02
3. Restrained planarity
 N1B, N2B, C1B, C2B, C3B, C4B, C5B, C6B, C7B, C8B, C9B, C10B, C11B, C12B
 with sigma of 0.1
 N1A, N2A, C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A, C11A, C12A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N1A \\sim N1B \\sim N2A \\sim N2B \\sim C1A \\sim C1B \\sim C2A \\sim C2B \\sim
C3A \\sim C3B \\sim C4A \\sim C4B \\sim C5A \\sim C5B \\sim C6A \\sim C6B \\sim
C7A \\sim C7B \\sim C8A \\sim C8B \\sim C9A \\sim C9B \\sim C10A \\sim C10B
\\sim C11A \\sim C11B \\sim C12A \\sim C12B: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
Uanis(N1A) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C3A)
\\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(N1B) \\sim Ueq,
Uanis(C5B) \\sim Ueq, Uanis(C4B) \\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(C2B)
\\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C6B) \\sim Ueq,
Uanis(C7A) \\sim Ueq, Uanis(C7B) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C9A)
\\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C12A) \\sim Ueq,
Uanis(N2A) \\sim Ueq, Uanis(C8B) \\sim Ueq, Uanis(C9B) \\sim Ueq, Uanis(C10B)
\\sim Ueq, Uanis(C11B) \\sim Ueq, Uanis(C12B) \\sim Ueq, Uanis(N2B) \\sim Ueq:
with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 N1A, N1B, N2A, N2B, C1A, C1B, C2A, C2B, C3A, C3B, C4A, C4B, C5A, C5B, C6A,
 C6B, C7A, C7B, C8A, C8B, C9A, C9B, C10A, C10B, C11A, C11B, C12A, C12B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: N1A(0.25) C5A(0.25) H5A(0.25) C4A(0.25) H4A(0.25) C3A(0.25)
 C2A(0.25) H2A(0.25) C1A(0.25) H1A(0.25) N1B(0.25) C5B(0.25) H5B(0.25)
 C4B(0.25) H4B(0.25) C3B(0.25) C2B(0.25) H2B(0.25) C1B(0.25) H1B(0.25)
 C6A(0.25) H6A(0.25) C6B(0.25) H6B(0.25) C7A(0.25) H7A(0.25) C7B(0.25)
 H7B(0.25) C8A(0.25) C9A(0.25) H9A(0.25) C10A(0.25) H10A(0.25) C11A(0.25)
 H11A(0.25) C12A(0.25) H12A(0.25) N2A(0.25) C8B(0.25) C9B(0.25) H9B(0.25)
 C10B(0.25) H10B(0.25) C11B(0.25) H11B(0.25) C12B(0.25) H12B(0.25) N2B(0.25)
7.a Aromatic/amide H refined with riding coordinates:
 C5A(H5A), C4A(H4A), C2A(H2A), C1A(H1A), C5B(H5B), C4B(H4B), C2B(H2B),
 C1B(H1B), C6A(H6A), C6B(H6B), C7A(H7A), C7B(H7B), C9A(H9A), C10A(H10A),
 C11A(H11A), C12A(H12A), C9B(H9B), C10B(H10B), C11B(H11B), C12B(H12B)
7.b Fitted hexagon refined as free rotating group:
 N1A(C5A,C4A,C3A,C2A,C1A), N1B(C5B,C4B,C3B,C2B,C1B), C8A(C9A,C10A,C11A,C12A,
 N2A), C8B(C9B,C10B,C11B,C12B,N2B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.0000 0.7500 0.75349(2) 0.01842(19) Uani 1 4 d S T P . .
Fe1 Fe 0.2500 0.2500 0.7500 0.0137(2) Uani 1 4 d DS T P . .
N1A N 0.2739(6) 0.2465(18) 0.82116(18) 0.0153(19) Uani 0.25 1 d D U . A -1
C5A C 0.3594(5) 0.2739(18) 0.8411(2) 0.019(3) Uani 0.25 1 d DG U . A -1
H5A H 0.4100 0.2900 0.8217 0.023 Uiso 0.25 1 calc R . . A -1
C4A C 0.3693(5) 0.2771(18) 0.8901(3) 0.017(2) Uani 0.25 1 d DG U . A -1
H4A H 0.4265 0.2955 0.9035 0.020 Uiso 0.25 1 calc R . . A -1
C3A C 0.2937(6) 0.2530(14) 0.91912(18) 0.0180(19) Uani 0.25 1 d DG U . A -1
C2A C 0.2082(5) 0.2256(15) 0.8991(2) 0.024(3) Uani 0.25 1 d DG U . A -1
H2A H 0.1576 0.2095 0.9185 0.029 Uiso 0.25 1 calc R . . A -1
C1A C 0.1983(5) 0.2223(19) 0.8502(3) 0.017(3) Uani 0.25 1 d DG U . A -1
H1A H 0.1411 0.2040 0.8368 0.020 Uiso 0.25 1 calc R . . A -1
N1B N 0.2445(5) 0.2512(19) 0.82174(16) 0.0123(18) Uani 0.25 1 d D U . A -2
C5B C 0.1625(4) 0.2753(19) 0.8456(2) 0.015(2) Uani 0.25 1 d DG U . A -2
H5B H 0.1087 0.2910 0.8287 0.019 Uiso 0.25 1 calc R . . A -2
C4B C 0.1610(5) 0.2759(18) 0.8949(2) 0.018(2) Uani 0.25 1 d DG U . A -2
H4B H 0.1061 0.2920 0.9109 0.022 Uiso 0.25 1 calc R . . A -2
C3B C 0.2414(6) 0.2524(14) 0.92023(17) 0.023(2) Uani 0.25 1 d DG U . A -2
C2B C 0.3233(5) 0.2283(17) 0.8963(2) 0.019(2) Uani 0.25 1 d DG U . A -2
H2B H 0.3771 0.2126 0.9133 0.022 Uiso 0.25 1 calc R . . A -2
C1B C 0.3249(4) 0.228(2) 0.8471(2) 0.010(2) Uani 0.25 1 d DG U . A -2
H1B H 0.3797 0.2116 0.8311 0.012 Uiso 0.25 1 calc R . . A -2
N3 N 0.1541(3) 0.4449(4) 0.75288(12) 0.0212(7) Uani 1 1 d . . . . .
C6A C 0.3056(8) 0.260(2) 0.9714(4) 0.021(2) Uani 0.25 1 d D U . A -1
H6A H 0.3642 0.2801 0.9829 0.025 Uiso 0.25 1 calc R . . A -1
C6B C 0.2303(9) 0.261(2) 0.9737(4) 0.030(2) Uani 0.25 1 d D U . A -2
H6B H 0.1723 0.2827 0.9858 0.036 Uiso 0.25 1 calc R . . A -2
C7A C 0.2378(8) 0.238(2) 1.0038(4) 0.022(2) Uani 0.25 1 d D U . A -1
H7A H 0.1799 0.2179 0.9915 0.027 Uiso 0.25 1 calc R . . A -1
C7B C 0.2980(9) 0.240(2) 1.0038(4) 0.031(2) Uani 0.25 1 d D U . A -2
H7B H 0.3563 0.2182 0.9922 0.037 Uiso 0.25 1 calc R . . A -2
C8A C 0.2441(7) 0.2421(18) 1.0544(2) 0.021(2) Uani 0.25 1 d . U . A -1
C9A C 0.3281(6) 0.271(2) 1.0759(3) 0.023(3) Uani 0.25 1 d DG U . A -1
H9A H 0.3799 0.2878 1.0575 0.028 Uiso 0.25 1 calc R . . A -1
C10A C 0.3346(6) 0.274(3) 1.1251(3) 0.029(3) Uani 0.25 1 d G U . A -1
H10A H 0.3907 0.2928 1.1395 0.035 Uiso 0.25 1 calc R . . A -1
C11A C 0.2571(7) 0.248(2) 1.1526(2) 0.027(3) Uani 0.25 1 d G U . A -1
H11A H 0.2614 0.2501 1.1855 0.033 Uiso 0.25 1 calc RS T P A -1
C12A C 0.1731(6) 0.219(2) 1.1310(3) 0.030(3) Uani 0.25 1 d G U . A -1
H12A H 0.1212 0.2024 1.1495 0.037 Uiso 0.25 1 calc R . . A -1
N2A N 0.1666(6) 0.2165(19) 1.0819(3) 0.034(3) Uani 0.25 1 d G U . A -1
C8B C 0.2840(8) 0.2499(19) 1.0555(2) 0.027(2) Uani 0.25 1 d DS TU P A -2
C9B C 0.2034(7) 0.277(2) 1.0805(3) 0.038(3) Uani 0.25 1 d DG U . A -2
H9B H 0.1490 0.2954 1.0642 0.046 Uiso 0.25 1 calc R . . A -2
C10B C 0.2042(7) 0.275(3) 1.1297(3) 0.038(3) Uani 0.25 1 d DG U . A -2
H10B H 0.1503 0.2934 1.1464 0.046 Uiso 0.25 1 calc R . . A -2
C11B C 0.2855(8) 0.247(3) 1.1540(2) 0.027(3) Uani 0.25 1 d DG U . A -2
H11B H 0.2859 0.2467 1.1869 0.033 Uiso 0.25 1 calc R . . A -2
C12B C 0.3660(6) 0.221(2) 1.1290(3) 0.040(3) Uani 0.25 1 d DG U . A -2
H12B H 0.4204 0.2019 1.1452 0.048 Uiso 0.25 1 calc R . . A -2
N2B N 0.3652(6) 0.222(2) 1.0797(3) 0.036(3) Uani 0.25 1 d DG U . A -2
C13 C 0.0974(3) 0.5547(5) 0.75329(14) 0.0214(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C13 1.999(4) . ?
Pd1 C13 1.999(4) 11 ?
Pd1 C13 1.999(4) 2_565 ?
Pd1 C13 1.999(4) 12_575 ?
Fe1 N1A 2.039(5) . ?
Fe1 N1B 2.026(5) . ?
Fe1 N3 1.983(4) 8_546 ?
Fe1 N3 1.983(4) 12_565 ?
Fe1 N3 1.983(4) 13_556 ?
Fe1 N3 1.983(4) . ?
N1A C5A 1.3900 . ?
N1A C1A 1.3900 . ?
C5A C4A 1.3900 . ?
C4A C3A 1.3900 . ?
C3A C2A 1.3900 . ?
C3A C6A 1.487(12) . ?
C2A C1A 1.3900 . ?
N1B C5B 1.3900 . ?
N1B C1B 1.3900 . ?
C5B C4B 1.3900 . ?
C4B C3B 1.3900 . ?
C3B C2B 1.3900 . ?
C3B C6B 1.519(11) . ?
C2B C1B 1.3900 . ?
N3 C13 1.146(6) . ?
C6A C7A 1.361(14) . ?
C6B C7B 1.316(15) . ?
C7A C8A 1.429(14) . ?
C7B C8B 1.474(13) . ?
C8A C9A 1.3900 . ?
C8A N2A 1.3900 . ?
C9A C10A 1.3900 . ?
C10A C11A 1.3900 . ?
C11A C12A 1.3900 . ?
C12A N2A 1.3900 . ?
C8B C9B 1.3900 . ?
C8B N2B 1.3900 . ?
C9B C10B 1.3900 . ?
C10B C11B 1.3900 . ?
C11B C12B 1.3900 . ?
C12B N2B 1.3900 . ?

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
C13 Pd1 C13 88.8(2) . 12_575 ?
C13 Pd1 C13 91.2(2) 12_575 2_565 ?
C13 Pd1 C13 179.7(2) . 2_565 ?
C13 Pd1 C13 91.2(2) . 11 ?
C13 Pd1 C13 179.7(2) 12_575 11 ?
C13 Pd1 C13 88.8(2) 11 2_565 ?
N3 Fe1 N1A 84.8(3) 13_556 . ?
N3 Fe1 N1A 95.2(3) . . ?
N3 Fe1 N1A 94.2(3) 12_565 . ?
N3 Fe1 N1A 85.8(3) 8_546 . ?
N3 Fe1 N1B 86.2(3) 12_565 . ?
N3 Fe1 N1B 93.8(3) 8_546 . ?
N3 Fe1 N1B 85.9(3) . . ?
N3 Fe1 N1B 94.1(3) 13_556 . ?
N3 Fe1 N3 180.0(3) 12_565 8_546 ?
N3 Fe1 N3 89.4(2) . 12_565 ?
N3 Fe1 N3 90.6(2) . 8_546 ?
N3 Fe1 N3 180.0 . 13_556 ?
N3 Fe1 N3 90.6(2) 12_565 13_556 ?
N3 Fe1 N3 89.4(2) 8_546 13_556 ?
C5A N1A Fe1 123.6(4) . . ?
C5A N1A C1A 120.0 . . ?
C1A N1A Fe1 116.4(4) . . ?
N1A C5A C4A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C4A C3A C6A 119.1(7) . . ?
C2A C3A C4A 120.0 . . ?
C2A C3A C6A 120.9(7) . . ?
C3A C2A C1A 120.0 . . ?
C2A C1A N1A 120.0 . . ?
C5B N1B Fe1 121.3(4) . . ?
C5B N1B C1B 120.0 . . ?
C1B N1B Fe1 118.7(4) . . ?
C4B C5B N1B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C4B C3B C6B 114.5(7) . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B C6B 125.4(7) . . ?
C1B C2B C3B 120.0 . . ?
C2B C1B N1B 120.0 . . ?
C13 N3 Fe1 177.7(3) . . ?
C7A C6A C3A 125.3(12) . . ?
C7B C6B C3B 123.8(12) . . ?
C6A C7A C8A 128.5(12) . . ?
C6B C7B C8B 121.8(12) . . ?
C9A C8A C7A 119.8(8) . . ?
C9A C8A N2A 120.0 . . ?
N2A C8A C7A 120.2(8) . . ?
C8A C9A C10A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C12A C11A C10A 120.0 . . ?
N2A C12A C11A 120.0 . . ?
C12A N2A C8A 120.0 . . ?
C9B C8B C7B 128.9(9) . . ?
C9B C8B N2B 120.0 . . ?
N2B C8B C7B 111.1(9) . . ?
C8B C9B C10B 120.0 . . ?
C11B C10B C9B 120.0 . . ?
C10B C11B C12B 120.0 . . ?
N2B C12B C11B 120.0 . . ?
C12B N2B C8B 120.0 . . ?
N3 C13 Pd1 178.9(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1A C5A C4A 177.3(7) . . . . ?
Fe1 N1A C1A C2A -177.5(6) . . . . ?
Fe1 N1B C5B C4B -179.9(7) . . . . ?
Fe1 N1B C1B C2B 179.9(7) . . . . ?
N1A C5A C4A C3A 0.0 . . . . ?
C5A N1A C1A C2A 0.0 . . . . ?
C5A C4A C3A C2A 0.0 . . . . ?
C5A C4A C3A C6A -179.2(9) . . . . ?
C4A C3A C2A C1A 0.0 . . . . ?
C4A C3A C6A C7A -179.9(11) . . . . ?
C3A C2A C1A N1A 0.0 . . . . ?
C3A C6A C7A C8A 179.8(11) . . . . ?
C2A C3A C6A C7A 0.9(18) . . . . ?
C1A N1A C5A C4A 0.0 . . . . ?
N1B C5B C4B C3B 0.0 . . . . ?
C5B N1B C1B C2B 0.0 . . . . ?
C5B C4B C3B C2B 0.0 . . . . ?
C5B C4B C3B C6B 178.4(8) . . . . ?
C4B C3B C2B C1B 0.0 . . . . ?
C4B C3B C6B C7B 179.2(11) . . . . ?
C3B C2B C1B N1B 0.0 . . . . ?
C3B C6B C7B C8B 179.9(10) . . . . ?
C2B C3B C6B C7B -2.5(17) . . . . ?
C1B N1B C5B C4B 0.0 . . . . ?
C6A C3A C2A C1A 179.2(9) . . . . ?
C6A C7A C8A C9A -0.2(18) . . . . ?
C6A C7A C8A N2A -179.8(12) . . . . ?
C6B C3B C2B C1B -178.2(9) . . . . ?
C6B C7B C8B C9B 1.6(17) . . . . ?
C6B C7B C8B N2B 179.5(11) . . . . ?
C7A C8A C9A C10A -179.6(9) . . . . ?
C7A C8A N2A C12A 179.6(9) . . . . ?
C7B C8B C9B C10B 177.8(10) . . . . ?
C7B C8B N2B C12B -178.2(8) . . . . ?
C8A C9A C10A C11A 0.0 . . . . ?
C9A C8A N2A C12A 0.0 . . . . ?
C9A C10A C11A C12A 0.0 . . . . ?
C10A C11A C12A N2A 0.0 . . . . ?
C11A C12A N2A C8A 0.0 . . . . ?
N2A C8A C9A C10A 0.0 . . . . ?
C8B C9B C10B C11B 0.0 . . . . ?
C9B C8B N2B C12B 0.0 . . . . ?
C9B C10B C11B C12B 0.0 . . . . ?
C10B C11B C12B N2B 0.0 . . . . ?
C11B C12B N2B C8B 0.0 . . . . ?
N2B C8B C9B C10B 0.0 . . . . ?

_platon_squeeze_details          TITL
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.077 0.000 235 40 ' '
2 0.500 -0.120 0.000 162 26 ' '
3 0.000 -0.102 0.500 162 26 ' '
4 0.500 -0.115 0.500 235 40 ' '
5 0.500 0.250 0.707 6 1 ' '
6 0.000 0.250 0.793 5 1 ' '
7 0.000 0.750 0.207 6 1 ' '
8 0.500 0.750 0.293 5 1 ' '

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.739
_oxdiff_exptl_absorpt_empirical_full_min 0.720
