# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_rt235_260k_des
_database_code_depnum_ccdc_archive 'CCDC 2018378'
loop_
_audit_author_name
_audit_author_address
'Carlos Bartual-Murgui'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2020-07-22 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT342_rt235_260k_des      
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.035 Ang.
RESPONSE: The crystal may be some twined or/and can be damaged during the dehydration process. Nevertheless, this has not represented a problem to obtain good quality  structural data. 
;
_vrf_PLAT934_rt235_260k_des      
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          2 Check
RESPONSE: This alerts arises from 3 slighly disagreeable reflections in our refinements which were not omited as we believe that the difference between I(obs) and I(calc) was not two large. 
;
_vrf_PLAT971_rt235_260k_des      
;
PROBLEM: Check Calcd Resid. Dens.  1.18A   From Pd1             3.20 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pd metal and the deterioration of the crystal during the SCO/dehyration processes. 
;
# Added during the CSD deposition process: Wednesday 22 July 2020 04:49 PM
# end Validation Reply Form

_audit_creation_date             2019-11-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C24 H20 Fe2 N20 Pd2)'
_chemical_formula_sum            'C12 H10 Fe N10 Pd'
_chemical_formula_weight         456.55
_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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   14.2723(10)
_cell_length_b                   7.3843(5)
_cell_length_c                   15.9189(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1677.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2332
_cell_measurement_temperature    260.00(10)
_cell_measurement_theta_max      22.6110
_cell_measurement_theta_min      3.8140
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.696
_exptl_absorpt_coefficient_mu    1.953
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11692
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.989
_diffrn_reflns_theta_min         3.360
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      260.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00  43.00   1.00   15.00    --  -15.20  19.00 -30.00  102
  2  ω    -43.00 -18.00   1.00   15.00    --  -15.20  77.00 150.00   25
  3  ω      9.00  51.00   1.00   15.00    --  -15.20  77.00 150.00   42
  4  ω    -85.00  15.00   1.00   15.00    --  -15.20 -77.00  30.00  100
  5  ω    -12.00  22.00   1.00   15.00    --  -15.20 -99.00 -90.00   34
  6  ω     -4.00  31.00   1.00   15.00    --   15.98  57.00 -60.00   35
  7  ω     36.00  90.00   1.00   15.00    --   15.98-178.00 -90.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0059061000
_diffrn_orient_matrix_UB_12      -0.0284015000
_diffrn_orient_matrix_UB_13      -0.0731922000
_diffrn_orient_matrix_UB_21      -0.0492615000
_diffrn_orient_matrix_UB_22      0.0014312000
_diffrn_orient_matrix_UB_23      0.0121297000
_diffrn_orient_matrix_UB_31      -0.0027943000
_diffrn_orient_matrix_UB_32      0.0343138000
_diffrn_orient_matrix_UB_33      -0.0609954000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1419
_reflns_number_total             2021
_reflns_odcompleteness_completeness 99.42
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.004
_refine_diff_density_min         -1.545
_refine_diff_density_rms         0.288
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         2021
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0902
_refine_ls_restrained_S_all      1.176
_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)+(0.0403P)²+73.0831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2291
_refine_ls_wR_factor_ref         0.2483
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C7) = Uanis(C6) = Uanis(C5) = Uanis(N2) = Uanis(C8) = Uanis(N7) =
Uanis(N8)
Uanis(N1) = Uanis(C1) = Uanis(C2) = Uanis(C3) = Uanis(N5) = Uanis(C4) =
Uanis(N6)
3. Others
 Fixed Sof: H6A(0.5) H6B(0.5) H8A(0.5) H8B(0.5)
4.a Rotating group:
 N6(H6A,H6B), N8(H8A,H8B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8)
;
_atom_sites_solution_hydrogens   mixed
_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 0.54979(9) 1.250000 0.22945(9) 0.0215(4) Uani 1 2 d S T P . .
Fe1 Fe 0.79573(17) 0.750000 0.30759(18) 0.0221(6) Uani 1 2 d S T P . .
N1 N 0.7670(13) 0.750000 0.4417(11) 0.0423(19) Uani 1 2 d S T P . .
N2 N 0.8056(16) 0.750000 0.1679(14) 0.057(2) Uani 1 2 d S T P . .
N3 N 0.6907(8) 0.9552(15) 0.2925(7) 0.028(2) Uani 1 1 d . . . . .
N4 N 0.4019(8) 1.5481(16) 0.1855(8) 0.035(3) Uani 1 1 d . . . . .
N5 N 0.8157(13) 0.750000 0.5839(11) 0.0423(19) Uani 1 2 d S T P . .
N6 N 0.5602(12) 0.750000 0.5769(11) 0.0423(19) Uani 1 2 d S T P . .
H6A H 0.540438 0.640090 0.581032 0.051 Uiso 0.5 1 d GR . . . .
H6B H 0.553466 0.803750 0.624594 0.051 Uiso 0.5 1 d GR . . . .
N7 N 0.9021(16) 0.750000 0.0447(14) 0.057(2) Uani 1 2 d S T P . .
N8 N 0.6532(16) 0.750000 -0.0160(15) 0.057(2) Uani 1 2 d S T P . .
H8A H 0.662646 0.683376 -0.060522 0.068 Uiso 0.5 1 d GR . . . .
H8B H 0.604936 0.706605 0.010918 0.068 Uiso 0.5 1 d GR . . . .
C1 C 0.6808(16) 0.750000 0.4686(13) 0.0423(19) Uani 1 2 d S T P . .
H1 H 0.632909 0.750000 0.429020 0.051 Uiso 1 2 calc RS T P . .
C2 C 0.6560(16) 0.750000 0.5538(13) 0.0423(19) Uani 1 2 d S T P . .
C3 C 0.7299(15) 0.750000 0.6070(14) 0.0423(19) Uani 1 2 d S T P . .
H3 H 0.717489 0.750000 0.664335 0.051 Uiso 1 2 calc RS T P . .
C4 C 0.8322(16) 0.750000 0.5045(13) 0.0423(19) Uani 1 2 d S T P . .
H4 H 0.894792 0.750000 0.488254 0.051 Uiso 1 2 calc RS T P . .
C5 C 0.732(2) 0.750000 0.1137(18) 0.057(2) Uani 1 2 d S T P . .
H5 H 0.672696 0.750000 0.138214 0.068 Uiso 1 2 calc RS T P . .
C6 C 0.734(2) 0.750000 0.0366(18) 0.057(2) Uani 1 2 d S T P . .
C7 C 0.8228(19) 0.750000 -0.0028(18) 0.057(2) Uani 1 2 d S T P . .
H7 H 0.827085 0.750000 -0.061047 0.068 Uiso 1 2 calc RS T P . .
C8 C 0.888(2) 0.750000 0.1262(17) 0.057(2) Uani 1 2 d S T P . .
H8 H 0.941552 0.750000 0.159434 0.068 Uiso 1 2 calc RS T P . .
C9 C 0.6383(8) 1.0610(16) 0.2704(8) 0.023(2) Uani 1 1 d . . . . .
C10 C 0.4577(9) 1.4410(17) 0.1976(8) 0.025(3) 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 C9 1.993(12) . ?
Pd1 C9 1.993(12) 7_585 ?
Pd1 C10 1.993(13) 7_585 ?
Pd1 C10 1.993(13) . ?
Fe1 N1 2.174(18) . ?
Fe1 N2 2.23(2) . ?
Fe1 N3 2.145(11) . ?
Fe1 N3 2.145(11) 7_575 ?
Fe1 N4 2.129(11) 4_575 ?
Fe1 N4 2.129(11) 6_646 ?
N1 C1 1.30(3) . ?
N1 C4 1.37(3) . ?
N2 C5 1.36(3) . ?
N2 C8 1.35(3) . ?
N3 C9 1.136(15) . ?
N4 C10 1.139(16) . ?
N5 C3 1.28(3) . ?
N5 C4 1.29(3) . ?
N6 C2 1.42(3) . ?
N7 C7 1.36(3) . ?
N7 C8 1.31(3) . ?
N8 C6 1.42(3) . ?
C1 C2 1.40(3) . ?
C2 C3 1.35(3) . ?
C5 C6 1.23(4) . ?
C6 C7 1.42(4) . ?

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
C9 Pd1 C9 88.9(7) . 7_585 ?
C9 Pd1 C10 175.5(5) 7_585 7_585 ?
C9 Pd1 C10 175.5(5) . . ?
C9 Pd1 C10 90.3(5) . 7_585 ?
C9 Pd1 C10 90.3(5) 7_585 . ?
C10 Pd1 C10 90.1(7) . 7_585 ?
N1 Fe1 N2 172.8(8) . . ?
N3 Fe1 N1 88.7(5) . . ?
N3 Fe1 N1 88.7(5) 7_575 . ?
N3 Fe1 N2 86.1(5) . . ?
N3 Fe1 N2 86.1(5) 7_575 . ?
N3 Fe1 N3 89.9(6) 7_575 . ?
N4 Fe1 N1 94.8(5) 6_646 . ?
N4 Fe1 N1 94.8(5) 4_575 . ?
N4 Fe1 N2 90.4(5) 6_646 . ?
N4 Fe1 N2 90.4(5) 4_575 . ?
N4 Fe1 N3 90.5(4) 6_646 7_575 ?
N4 Fe1 N3 176.5(5) 6_646 . ?
N4 Fe1 N3 176.5(5) 4_575 7_575 ?
N4 Fe1 N3 90.5(4) 4_575 . ?
N4 Fe1 N4 88.9(6) 4_575 6_646 ?
C1 N1 Fe1 120.1(15) . . ?
C1 N1 C4 113.7(19) . . ?
C4 N1 Fe1 126.2(15) . . ?
C5 N2 Fe1 125.7(19) . . ?
C8 N2 Fe1 123.1(18) . . ?
C8 N2 C5 111(2) . . ?
C9 N3 Fe1 168.4(11) . . ?
C10 N4 Fe1 167.2(12) . 6_566 ?
C3 N5 C4 117(2) . . ?
C8 N7 C7 115(2) . . ?
N1 C1 C2 124(2) . . ?
C1 C2 N6 120(2) . . ?
C3 C2 N6 126(2) . . ?
C3 C2 C1 114(2) . . ?
N5 C3 C2 125(2) . . ?
N5 C4 N1 126(2) . . ?
C6 C5 N2 128(3) . . ?
C5 C6 N8 125(3) . . ?
C5 C6 C7 117(3) . . ?
C7 C6 N8 118(2) . . ?
N7 C7 C6 120(3) . . ?
N7 C8 N2 128(3) . . ?
N3 C9 Pd1 178.2(12) . . ?
N4 C10 Pd1 174.6(12) . . ?

_olex2_date_sample_data_collection 2019-04-12
_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 2.113
_oxdiff_exptl_absorpt_empirical_full_min 0.648
####################################################################### 
# 
# 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_rt235_120k_des
_database_code_depnum_ccdc_archive 'CCDC 2018379'
loop_
_audit_author_name
_audit_author_address
'Carlos Bartual-Murgui'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2020-07-22 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_rt235_120k_des      
;
PROBLEM: Short Inter D...A Contact  N4       ..N4       .       2.75 Ang.
RESPONSE: From chemical point of view no H-bond is formed arround these atoms and no H atoms are missed.
;
_vrf_PLAT971_rt235_120k_des      
;
PROBLEM: Check Calcd Resid. Dens.  1.05A   From Pd1             3.34 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pd metal and the deterioration of the crystal during the SCO/dehydration process.
;
_vrf_PLAT971_rt235_120k_des_2    
;
PROBLEM: Check Calcd Resid. Dens.  1.12A   From Fe1             2.55 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Fe metal and the deterioration of the crystal during the SCO/dehyration processes. 
;
# Added during the CSD deposition process: Wednesday 22 July 2020 04:49 PM
# end Validation Reply Form

_audit_creation_date             2019-11-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C24 H20 Fe2 N20 Pd2)'
_chemical_formula_sum            'C12 H10 Fe N10 Pd'
_chemical_formula_weight         456.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   14.1549(7)
_cell_length_b                   7.1808(4)
_cell_length_c                   15.6363(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1589.33(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2760
_cell_measurement_temperature    119.90(14)
_cell_measurement_theta_max      26.6650
_cell_measurement_theta_min      3.4180
_shelx_estimated_absorpt_T_max   0.904
_shelx_estimated_absorpt_T_min   0.683
_exptl_absorpt_coefficient_mu    2.061
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0955
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16225
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.076
_diffrn_reflns_theta_min         3.438
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.90(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -49.00  47.00   1.00   20.00    --  -20.26  77.00 150.00   96
  2  ω     18.00  49.00   1.00   20.00    --  -20.26  77.00-180.00   31
  3  ω    -25.00   4.00   1.00   20.00    --  -20.26  77.00-180.00   29
  4  ω     -7.00  88.00   1.00   20.00    --   21.04  77.00  60.00   95
  5  ω     34.00  62.00   1.00   20.00    --   21.04  77.00   0.00   28
  6  ω      2.00  30.00   1.00   20.00    --   21.04  77.00 120.00   28
  7  ω     -9.00  91.00   1.00   20.00    --   21.04  77.00 -90.00  100
  8  ω     -8.00  67.00   1.00   20.00    --   21.04  77.00 -30.00   75
  9  ω     49.00  86.00   1.00   20.00    --   21.04  77.00 120.00   37
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0046492000
_diffrn_orient_matrix_UB_12      0.0742257000
_diffrn_orient_matrix_UB_13      -0.0296619000
_diffrn_orient_matrix_UB_21      -0.0498406000
_diffrn_orient_matrix_UB_22      -0.0097905000
_diffrn_orient_matrix_UB_23      0.0012071000
_diffrn_orient_matrix_UB_31      -0.0022200000
_diffrn_orient_matrix_UB_32      0.0645186000
_diffrn_orient_matrix_UB_33      0.0342703000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1759
_reflns_number_total             2347
_reflns_odcompleteness_completeness 99.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.487
_refine_diff_density_min         -2.501
_refine_diff_density_rms         0.254
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         2347
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0644
_refine_ls_restrained_S_all      1.117
_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)+(0.0457P)²+18.8066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1613
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Others
 Fixed Sof: H8A(0.5) H8B(0.5) H6A(0.5) H6B(0.5)
3.a Rotating group:
 N8(H8A,H8B), N6(H6A,H6B)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C8(H8), C1(H1), C3(H3), C4(H4)
;
_atom_sites_solution_hydrogens   mixed
_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 0.53512(5) 0.250000 0.76409(4) 0.0138(2) Uani 1 2 d S T P . .
Fe1 Fe 0.78370(9) 0.750000 0.72449(8) 0.0137(3) Uani 1 2 d S T P . .
N2 N 0.7948(6) 0.750000 0.8520(5) 0.0186(16) Uani 1 2 d S T P . .
N1 N 0.7704(5) 0.750000 0.5966(5) 0.0158(16) Uani 1 2 d S T P . .
N3 N 0.6880(4) 0.5584(7) 0.7339(3) 0.0153(11) Uani 1 1 d . . . . .
N4 N 0.3797(4) -0.0584(8) 0.7812(3) 0.0159(11) Uani 1 1 d . . . . .
N7 N 0.8939(8) 0.750000 0.9755(6) 0.036(2) Uani 1 2 d S T P . .
N8 N 0.6469(10) 0.750000 1.0425(8) 0.052(3) Uani 1 2 d S T P . .
H8A H 0.602666 0.682876 1.019979 0.063 Uiso 0.5 1 d GR . . . .
H8B H 0.661226 0.704474 1.092088 0.063 Uiso 0.5 1 d GR . . . .
N5 N 0.8397(6) 0.750000 0.4585(6) 0.030(2) Uani 1 2 d S T P . .
N6 N 0.5832(7) 0.750000 0.4348(6) 0.034(2) Uani 1 2 d S T P . .
H6A H 0.582843 0.679179 0.389770 0.041 Uiso 0.5 1 d GR . . . .
H6B H 0.541133 0.708691 0.470560 0.041 Uiso 0.5 1 d GR . . . .
C5 C 0.7176(8) 0.750000 0.9033(7) 0.024(2) Uani 1 2 d S T P . .
H5 H 0.658046 0.750000 0.878217 0.029 Uiso 1 2 calc RS T P . .
C6 C 0.7242(9) 0.750000 0.9905(7) 0.031(3) Uani 1 2 d S T P . .
C7 C 0.8158(10) 0.750000 1.0231(7) 0.036(3) Uani 1 2 d S T P . .
H7 H 0.822970 0.750000 1.082258 0.043 Uiso 1 2 calc RS T P . .
C8 C 0.8803(8) 0.750000 0.8906(6) 0.025(2) Uani 1 2 d S T P . .
H8 H 0.933505 0.750000 0.855740 0.030 Uiso 1 2 calc RS T P . .
C1 C 0.6848(7) 0.750000 0.5604(6) 0.0185(19) Uani 1 2 d S T P . .
H1 H 0.631529 0.750000 0.595231 0.022 Uiso 1 2 calc RS T P . .
C2 C 0.6731(7) 0.750000 0.4725(6) 0.023(2) Uani 1 2 d S T P . .
C3 C 0.7547(8) 0.750000 0.4238(7) 0.026(2) Uani 1 2 d S T P . .
H3 H 0.749419 0.750000 0.364540 0.032 Uiso 1 2 calc RS T P . .
C4 C 0.8429(7) 0.750000 0.5441(6) 0.023(2) Uani 1 2 d S T P . .
H4 H 0.902649 0.750000 0.568875 0.028 Uiso 1 2 calc RS T P . .
C9 C 0.6317(4) 0.4449(9) 0.7436(4) 0.0156(13) Uani 1 1 d . . . . .
C10 C 0.4377(4) 0.0539(9) 0.7774(4) 0.0148(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 C9 1.982(6) . ?
Pd1 C9 1.982(6) 7_565 ?
Pd1 C10 1.982(6) . ?
Pd1 C10 1.982(6) 7_565 ?
Fe1 N2 2.000(8) . ?
Fe1 N1 2.008(8) . ?
Fe1 N3 1.936(5) 7_575 ?
Fe1 N3 1.936(5) . ?
Fe1 N4 1.936(6) 6_667 ?
Fe1 N4 1.936(5) 4_556 ?
N2 C5 1.355(13) . ?
N2 C8 1.352(13) . ?
N1 C1 1.339(12) . ?
N1 C4 1.315(12) . ?
N3 C9 1.151(8) . ?
N4 C10 1.152(8) . ?
N7 C7 1.333(17) . ?
N7 C8 1.341(13) . ?
N8 C6 1.362(15) . ?
N5 C3 1.320(14) . ?
N5 C4 1.338(13) . ?
N6 C2 1.402(14) . ?
C5 C6 1.368(15) . ?
C6 C7 1.393(18) . ?
C1 C2 1.384(13) . ?
C2 C3 1.382(14) . ?

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
C9 Pd1 C9 89.8(4) . 7_565 ?
C9 Pd1 C10 176.7(3) . . ?
C9 Pd1 C10 89.7(2) . 7_565 ?
C9 Pd1 C10 89.7(2) 7_565 . ?
C9 Pd1 C10 176.7(3) 7_565 7_565 ?
C10 Pd1 C10 90.6(3) 7_565 . ?
N2 Fe1 N1 179.1(3) . . ?
N3 Fe1 N2 88.8(2) . . ?
N3 Fe1 N2 88.8(2) 7_575 . ?
N3 Fe1 N1 90.6(2) 7_575 . ?
N3 Fe1 N1 90.6(2) . . ?
N3 Fe1 N3 90.6(3) . 7_575 ?
N3 Fe1 N4 178.2(2) . 6_667 ?
N3 Fe1 N4 178.2(2) 7_575 4_556 ?
N3 Fe1 N4 89.4(2) 7_575 6_667 ?
N3 Fe1 N4 89.4(2) . 4_556 ?
N4 Fe1 N2 89.4(2) 6_667 . ?
N4 Fe1 N2 89.4(2) 4_556 . ?
N4 Fe1 N1 91.2(2) 4_556 . ?
N4 Fe1 N1 91.2(2) 6_667 . ?
N4 Fe1 N4 90.6(3) 6_667 4_556 ?
C5 N2 Fe1 121.8(7) . . ?
C8 N2 Fe1 121.0(7) . . ?
C8 N2 C5 117.2(9) . . ?
C1 N1 Fe1 120.4(6) . . ?
C4 N1 Fe1 123.3(7) . . ?
C4 N1 C1 116.3(8) . . ?
C9 N3 Fe1 176.8(5) . . ?
C10 N4 Fe1 174.4(5) . 6_547 ?
C7 N7 C8 115.7(10) . . ?
C3 N5 C4 116.3(9) . . ?
N2 C5 C6 122.4(10) . . ?
N8 C6 C5 122.7(12) . . ?
N8 C6 C7 122.0(11) . . ?
C5 C6 C7 115.4(11) . . ?
N7 C7 C6 124.6(9) . . ?
N7 C8 N2 124.8(11) . . ?
N1 C1 C2 121.9(9) . . ?
C1 C2 N6 121.7(9) . . ?
C3 C2 N6 121.7(9) . . ?
C3 C2 C1 116.6(10) . . ?
N5 C3 C2 122.3(10) . . ?
N1 C4 N5 126.7(10) . . ?
N3 C9 Pd1 178.3(6) . . ?
N4 C10 Pd1 176.7(6) . . ?

_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 2.388
_oxdiff_exptl_absorpt_empirical_full_min 0.449
####################################################################### 
# 
# 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_mo_rt327_5apmdpth2o_120k_0ma
_database_code_depnum_ccdc_archive 'CCDC 2018385'
loop_
_audit_author_name
_audit_author_address
'Carlos Bartual-Murgui'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2020-09-17 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_mo_rt327_5apmdpth2o_120k_0ma 
;
PROBLEM: Check Calcd Resid. Dens.  1.02A   From Pt1             9.82 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT971_mo_rt327_5apmdpth2o_120k_0ma_2 
;
PROBLEM: Check Calcd Resid. Dens.  0.88A   From Pt1             8.40 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT971_mo_rt327_5apmdpth2o_120k_0ma_3 
;
PROBLEM: Check Calcd Resid. Dens.  0.86A   From Pt1             7.03 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT972_mo_rt327_5apmdpth2o_120k_0ma 
;
PROBLEM: Check Calcd Resid. Dens.  0.71A   From Pt1            -6.19 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT972_mo_rt327_5apmdpth2o_120k_0ma_2 
;
PROBLEM: Check Calcd Resid. Dens.  0.70A   From Pt1            -6.00 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT972_mo_rt327_5apmdpth2o_120k_0ma_3 
;
PROBLEM: Check Calcd Resid. Dens.  0.70A   From Pt1            -5.05 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT972_mo_rt327_5apmdpth2o_120k_0ma_4 
;
PROBLEM: Check Calcd Resid. Dens.  0.72A   From Pt1            -3.62 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT973_mo_rt327_5apmdpth2o_120k_0ma 
;
PROBLEM: Check Calcd Positive Resid. Density on       Pt1       6.37 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT097_mo_rt327_5apmdpth2o_120k_0ma 
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       9.90 eA-3
RESPONSE: The crystal may be damaged during the SCO processes. Nevertheless, this has not represented a problem to obtain good quality  structural data. 
;
_vrf_PLAT342_mo_rt327_5apmdpth2o_120k_0ma 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0425 Ang.
RESPONSE: The crystal may be damaged during the dehydration process. Nevertheless, this has not represented a problem to obtain good quality  structural data. 
;
_vrf_PLAT971_mo_rt327_5apmdpth2o_120k_0ma_4 
;
PROBLEM: Check Calcd Resid. Dens.  1.25A   From Pt1             2.93 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT971_mo_rt327_5apmdpth2o_120k_0ma_5 
;
PROBLEM: Check Calcd Resid. Dens.  1.24A   From Pt1             2.57 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
# Added during the CSD deposition process: Thursday 17 September 2020 12:29 PM
# end Validation Reply Form

_audit_creation_date             2020-09-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H10 Fe N10 Pt, 0.8(H2 O)'
_chemical_formula_sum            'C12 H11.60 Fe N10 O0.80 Pt'
_chemical_formula_weight         559.65
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   21.078(3)
_cell_length_b                   7.0587(9)
_cell_length_c                   14.488(3)
_cell_angle_alpha                90
_cell_angle_beta                 131.352(3)
_cell_angle_gamma                90
_cell_volume                     1618.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5588
_cell_measurement_temperature    119.83
_cell_measurement_theta_max      30.36
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   0.448
_shelx_estimated_absorpt_T_min   0.278
_exptl_absorpt_coefficient_mu    9.556
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.4117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1465 before and 0.0947 after correction. The Ratio of minimum to maximum transmission is 0.5513. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1094
_diffrn_reflns_av_unetI/netI     0.0886
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17861
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.343
_diffrn_reflns_theta_min         2.575
_diffrn_ambient_temperature      119.83
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2106
_reflns_number_total             3046
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         9.896
_refine_diff_density_min         -7.238
_refine_diff_density_rms         0.529
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         3046
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1431
_refine_ls_R_factor_gt           0.0814
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1197P)²+97.5723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1954
_refine_ls_wR_factor_ref         0.2482
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All N(H,H) groups, All O(H,H) groups
2. Restrained distances
 N8-H8b
 0.9 with sigma of 0.0001
 H3b-N3
 0.9 with sigma of 0.0001
 H3a-N3
 0.9 with sigma of 0.0001
 H8a-N8
 0.9 with sigma of 0.0001
 H8b-O1
 2.2 with sigma of 0.0001
 H3a-H3b
 1.7 with sigma of 0.0001
 H8a-H8b
 1.5 with sigma of 0.0001
 H3b_$1-N7_$2
 2.2 with sigma of 0.0001
 O1-H1b
 0.9 with sigma of 0.0001
 N2_$3-H1a
 2.2 with sigma of 0.0001
 H1a-H1b
 1.45 with sigma of 0.0001
 O1-H1a
 0.9 with sigma of 0.0001
3. Others
 Fixed Sof: O1(0.4) H1a(0.4) H1b(0.4) H8a(0.5) H3a(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C10(H10), C1(H1), C3(H3), C4(H4)
;
_atom_sites_solution_hydrogens   mixed
_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 0.48413(4) 0.500000 0.23587(6) 0.0242(2) Uani 1 2 d S T P . .
Fe2 Fe 0.500000 1.000000 0.500000 0.0219(7) Uani 1 4 d S T P . .
Fe1 Fe 0.500000 0.000000 0.000000 0.0222(7) Uani 1 4 d S T P . .
O1 O 0.23857(13) 1.1632(3) 0.01456(16) 0.057(9) Uani 0.4 1 d D . P A -1
H1A H 0.23814(15) 1.1912(5) -0.04646(14) 0.085 Uiso 0.4 1 d D U P B -1
H1B H 0.2547(3) 1.2685(4) 0.0604(2) 0.085 Uiso 0.4 1 d D U P C -1
N6 N 0.3787(11) 1.000000 0.4188(13) 0.030(3) Uani 1 2 d S T P . .
N7 N 0.27329(17) 1.000000 0.4390(2) 0.046(5) Uani 1 2 d S T P . .
N8 N 0.16888(15) 1.000000 0.12021(17) 0.054(5) Uani 1 2 d DS T P . .
H8A H 0.14231(15) 1.1053(3) 0.1143(2) 0.081 Uiso 0.5 1 d D U P . .
H8B H 0.17834(11) 1.000000 0.06804(15) 0.081 Uiso 1 2 d DS U P . .
N5 N 0.4826(7) 0.8063(14) 0.3902(9) 0.0238(19) Uani 1 1 d . . . . .
N4 N 0.4958(7) 0.1934(14) 0.0912(9) 0.0222(18) Uani 1 1 d . . . . .
N1 N 0.6237(12) 0.000000 0.1209(17) 0.033(4) Uani 1 2 d S T P . .
N2 N 0.7550(3) 0.000000 0.1596(3) 0.052(6) Uani 1 2 d S T P . .
N3 N 0.80480(11) 0.000000 0.4501(3) 0.052(6) Uani 1 2 d DS T P . .
H3A H 0.85920(12) 0.0366(11) 0.4988(4) 0.078 Uiso 0.5 1 d D U P . .
H3B H 0.76027(10) 0.000000 0.44589(19) 0.078 Uiso 1 2 d DS U P . .
C7 C 0.3170(14) 1.000000 0.298(2) 0.036(4) Uani 1 2 d S T P . .
H7 H 0.330275 1.000000 0.246935 0.043 Uiso 1 2 calc R U P . .
C8 C 0.2316(12) 1.000000 0.2441(19) 0.032(4) Uani 1 2 d S T P . .
C9 C 0.2148(13) 1.000000 0.322(2) 0.036(4) Uani 1 2 d S T P . .
H9 H 0.157574 1.000000 0.286444 0.043 Uiso 1 2 calc R U P . .
C10 C 0.3520(14) 1.000000 0.482(2) 0.037(4) Uani 1 2 d S T P . .
H10 H 0.395452 1.000000 0.568932 0.045 Uiso 1 2 calc R U P . .
C6 C 0.4800(8) 0.6970(15) 0.3297(11) 0.022(2) Uani 1 1 d . . . . .
C5 C 0.4916(7) 0.3022(16) 0.1459(10) 0.021(2) Uani 1 1 d . . . . .
C1 C 0.6707(14) 0.000000 0.2437(17) 0.033(4) Uani 1 2 d S T P . .
H1 H 0.642376 0.000000 0.274312 0.040 Uiso 1 2 calc R U P . .
C2 C 0.7611(12) 0.000000 0.3303(19) 0.032(4) Uani 1 2 d S T P . .
C3 C 0.7994(15) 0.000000 0.279(2) 0.037(4) Uani 1 2 d S T P . .
H3 H 0.859352 0.000000 0.333204 0.044 Uiso 1 2 calc R U P . .
C4 C 0.6705(15) 0.000000 0.086(2) 0.043(5) Uani 1 2 d S T P . .
H4 H 0.639591 0.000000 -0.000272 0.051 Uiso 1 2 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C6 1.986(11) 6_565 ?
Pt1 C6 1.986(11) . ?
Pt1 C5 1.986(12) 6_565 ?
Pt1 C5 1.986(12) . ?
Fe2 N6 1.986(19) . ?
Fe2 N6 1.986(19) 5_676 ?
Fe2 N5 1.939(10) 6_575 ?
Fe2 N5 1.939(10) 2_656 ?
Fe2 N5 1.939(10) 5_676 ?
Fe2 N5 1.939(10) . ?
Fe1 N4 1.942(9) 5_655 ?
Fe1 N4 1.942(9) 2_655 ?
Fe1 N4 1.942(9) 6 ?
Fe1 N4 1.942(9) . ?
Fe1 N1 1.96(2) . ?
Fe1 N1 1.96(2) 5_655 ?
O1 H1A 0.9000(2) . ?
O1 H1B 0.90000(14) . ?
N6 C7 1.32(3) . ?
N6 C10 1.35(3) . ?
N7 C9 1.28(2) . ?
N7 C10 1.33(2) . ?
N8 H8A 0.90000(14) . ?
N8 H8A 0.90001(13) 6_575 ?
N8 H8B 0.9000(2) . ?
N8 C8 1.35(2) . ?
N5 C6 1.143(15) . ?
N4 C5 1.148(16) . ?
N1 C1 1.35(3) . ?
N1 C4 1.38(3) . ?
N2 C3 1.32(2) . ?
N2 C4 1.34(2) . ?
N3 H3A 0.90000(17) . ?
N3 H3A 0.90000(18) 6 ?
N3 H3B 0.90000(16) . ?
N3 C2 1.32(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.41(3) . ?
C8 C9 1.38(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.43(3) . ?
C2 C3 1.41(3) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 Pt1 C6 88.9(6) 6_565 . ?
C6 Pt1 C5 90.9(5) 6_565 . ?
C6 Pt1 C5 178.4(5) . . ?
C6 Pt1 C5 178.4(5) 6_565 6_565 ?
C6 Pt1 C5 90.9(5) . 6_565 ?
C5 Pt1 C5 89.3(6) . 6_565 ?
N6 Fe2 N6 180.0(9) . 5_676 ?
N5 Fe2 N6 87.6(5) 2_656 . ?
N5 Fe2 N6 92.4(5) 5_676 5_676 ?
N5 Fe2 N6 87.6(5) 5_676 . ?
N5 Fe2 N6 92.4(5) 2_656 5_676 ?
N5 Fe2 N6 92.4(5) 6_575 . ?
N5 Fe2 N6 92.4(5) . . ?
N5 Fe2 N6 87.6(5) . 5_676 ?
N5 Fe2 N6 87.6(5) 6_575 5_676 ?
N5 Fe2 N5 180.0 6_575 2_656 ?
N5 Fe2 N5 89.7(6) 6_575 . ?
N5 Fe2 N5 180.0 5_676 . ?
N5 Fe2 N5 89.7(6) 5_676 2_656 ?
N5 Fe2 N5 90.3(6) 2_656 . ?
N5 Fe2 N5 90.3(6) 5_676 6_575 ?
N4 Fe1 N4 90.7(6) 5_655 6 ?
N4 Fe1 N4 180.0 5_655 . ?
N4 Fe1 N4 180.0(6) 6 2_655 ?
N4 Fe1 N4 90.7(6) 2_655 . ?
N4 Fe1 N4 89.3(6) 6 . ?
N4 Fe1 N4 89.3(6) 5_655 2_655 ?
N4 Fe1 N1 91.4(5) 5_655 5_655 ?
N4 Fe1 N1 88.6(5) 2_655 . ?
N4 Fe1 N1 91.4(5) 6 . ?
N4 Fe1 N1 88.6(5) 6 5_655 ?
N4 Fe1 N1 91.4(5) . . ?
N4 Fe1 N1 88.6(5) . 5_655 ?
N4 Fe1 N1 88.6(5) 5_655 . ?
N4 Fe1 N1 91.4(5) 2_655 5_655 ?
N1 Fe1 N1 180.0 . 5_655 ?
H1A O1 H1B 107.33(2) . . ?
C7 N6 Fe2 122.7(15) . . ?
C7 N6 C10 114.1(19) . . ?
C10 N6 Fe2 123.2(13) . . ?
C9 N7 C10 115.4(13) . . ?
H8A N8 H8A 111.4(4) . 6_575 ?
H8A N8 H8B 112.885(19) . . ?
H8B N8 H8A 112.887(19) . 6_575 ?
C8 N8 H8A 97.3(5) . . ?
C8 N8 H8A 97.3(5) . 6_575 ?
C8 N8 H8B 123.3(9) . . ?
C6 N5 Fe2 173.2(11) . . ?
C5 N4 Fe1 177.1(10) . . ?
C1 N1 Fe1 124.3(14) . . ?
C1 N1 C4 114(2) . . ?
C4 N1 Fe1 121.7(16) . . ?
C3 N2 C4 117.6(15) . . ?
H3A N3 H3A 33.3(10) . 6 ?
H3A N3 H3B 141.62(4) . . ?
H3B N3 H3A 141.63(4) . 6 ?
C2 N3 H3A 116.8(8) . . ?
C2 N3 H3A 116.8(8) . 6 ?
C2 N3 H3B 97.0(9) . . ?
N6 C7 H7 119.5 . . ?
N6 C7 C8 121(2) . . ?
C8 C7 H7 119.5 . . ?
N8 C8 C7 120.4(18) . . ?
N8 C8 C9 121.8(17) . . ?
C9 C8 C7 117.8(19) . . ?
N7 C9 C8 122.7(18) . . ?
N7 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
N6 C10 H10 115.5 . . ?
N7 C10 N6 129.1(18) . . ?
N7 C10 H10 115.5 . . ?
N5 C6 Pt1 175.7(12) . . ?
N4 C5 Pt1 177.4(10) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.3(19) . . ?
C2 C1 H1 118.4 . . ?
N3 C2 C1 121.3(17) . . ?
N3 C2 C3 123.0(17) . . ?
C3 C2 C1 115.7(18) . . ?
N2 C3 C2 122(2) . . ?
N2 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
N1 C4 H4 116.5 . . ?
N2 C4 N1 127(2) . . ?
N2 C4 H4 116.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe2 N6 C7 C8 180.000(4) . . . . ?
Fe2 N6 C10 N7 180.000(4) . . . . ?
Fe1 N1 C1 C2 180.000(4) . . . . ?
Fe1 N1 C4 N2 180.000(1) . . . . ?
N6 C7 C8 N8 180.000(6) . . . . ?
N6 C7 C8 C9 0.000(7) . . . . ?
N8 C8 C9 N7 180.000(2) . . . . ?
N1 C1 C2 N3 180.000(2) . . . . ?
N1 C1 C2 C3 0.000(6) . . . . ?
N3 C2 C3 N2 180.000(6) . . . . ?
C7 N6 C10 N7 0.000(8) . . . . ?
C7 C8 C9 N7 0.000(4) . . . . ?
C9 N7 C10 N6 0.000(9) . . . . ?
C10 N6 C7 C8 0.000(6) . . . . ?
C10 N7 C9 C8 0.000(5) . . . . ?
C1 N1 C4 N2 0.000(3) . . . . ?
C1 C2 C3 N2 0.000(6) . . . . ?
C3 N2 C4 N1 0.000(2) . . . . ?
C4 N1 C1 C2 0.000(4) . . . . ?
C4 N2 C3 C2 0.000(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rt235_fe5apympd_120k_0m
_database_code_depnum_ccdc_archive 'CCDC 2018380'
loop_
_audit_author_name
_audit_author_address
'Carlos Bartual-Murgui'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2020-09-17 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT342_rt235_fe5apympd_120k_0m 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.025 Ang.
RESPONSE: The crystal can be damaged during the dehydration process. Nevertheless, this has not represented a problem to obtain good quality  structural data. 
;
_vrf_PLAT971_rt235_fe5apympd_120k_0m 
;
PROBLEM: Check Calcd Resid. Dens.  0.79A   From Pd1             3.05 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pd metal, the deterioration of the crystal during the SCO process. 
;
# Added during the CSD deposition process: Thursday 17 September 2020 12:29 PM
# end Validation Reply Form

_audit_creation_date             2020-09-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H9 Fe N10 Pd, H3 O'
_chemical_formula_sum            'C12 H12 Fe N10 O Pd'
_chemical_formula_weight         474.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   21.092(3)
_cell_length_b                   7.0553(10)
_cell_length_c                   14.535(2)
_cell_angle_alpha                90
_cell_angle_beta                 131.372(4)
_cell_angle_gamma                90
_cell_volume                     1623.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3191
_cell_measurement_temperature    120.02
_cell_measurement_theta_max      29.08
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.687
_exptl_absorpt_coefficient_mu    2.027
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1101 before and 0.0706 after correction. The Ratio of minimum to maximum transmission is 0.6968. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9420
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.259
_diffrn_reflns_theta_min         2.574
_diffrn_ambient_temperature      120.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1699
_reflns_number_total             2266
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.606
_refine_diff_density_min         -2.305
_refine_diff_density_rms         0.275
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2266
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0654
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0176P)²+78.1367P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1647
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
 At 1.5 times of:
  All N(H,H) groups
2. Restrained distances
 H8A-N8
 0.9 with sigma of 0.0001
 O1-H1B
 0.9 with sigma of 0.0001
 H1A-O1
 0.9 with sigma of 0.0001
 N8-H8B
 0.9 with sigma of 0.0001
 H3A-N3
 0.9 with sigma of 0.0001
 N3-H3B
 0.9 with sigma of 0.0001
 H1A-H1B
 1.45 with sigma of 0.0001
 N2_$3-H1B
 2 with sigma of 0.0001
 H8A-H8B
 1.5 with sigma of 0.0001
 H3A-H3B
 1.5 with sigma of 0.0001
 N7_$1-H3B_$2
 2.2 with sigma of 0.0001
3. Others
 Fixed Sof: H3B(0.5) O1(0.5) H1B(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C7(H7), C9(H9), C10(H10)
;
_atom_sites_solution_hydrogens   mixed
_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 0.48360(5) 0.500000 0.73519(7) 0.0178(2) Uani 1 2 d S T P . .
Fe1 Fe 0.500000 0.000000 0.500000 0.0160(4) Uani 1 4 d S T P . .
Fe2 Fe 0.500000 1.000000 1.000000 0.0151(4) Uani 1 4 d S T P . .
N1 N 0.3739(6) 0.000000 0.3762(8) 0.0229(19) Uani 1 2 d S T P . .
N2 N 0.24513(19) 0.000000 0.3392(2) 0.053(4) Uani 1 2 d S T P . .
N3 N 0.19562(11) 0.000000 0.0507(2) 0.045(3) Uani 1 2 d DS T P . .
H3A H 0.13882(10) 0.000000 -0.0067(3) 0.067 Uiso 1 2 d DS U P . .
H3B H 0.21985(10) 0.0572(8) 0.02530(18) 0.067 Uiso 0.5 1 d D U P . .
N4 N 0.4975(4) 0.1934(9) 0.5927(5) 0.0173(12) Uani 1 1 d . . . . .
N5 N 0.4813(4) 0.8065(8) 0.8899(5) 0.0190(12) Uani 1 1 d . . . . .
N6 N 0.3766(6) 1.000000 0.9167(9) 0.025(2) Uani 1 2 d S T P . .
N7 N 0.27357(16) 1.000000 0.9400(2) 0.039(3) Uani 1 2 d S T P . .
N8 N 0.16790(9) 1.000000 0.61972(14) 0.058(4) Uani 1 2 d DS T P . .
H8A H 0.11408(10) 1.000000 0.5881(2) 0.087 Uiso 1 2 d DS U P . .
H8B H 0.17192(12) 1.000000 0.56181(17) 0.087 Uiso 1 2 d DS U P . .
C1 C 0.3295(8) 0.000000 0.2565(11) 0.027(2) Uani 1 2 d S T P . .
H1 H 0.358312 0.000000 0.226788 0.033 Uiso 1 2 calc R U P . .
C2 C 0.2393(7) 0.000000 0.1708(11) 0.026(2) Uani 1 2 d S T P . .
C3 C 0.1991(8) 0.000000 0.2173(12) 0.033(3) Uani 1 2 d S T P . .
C4 C 0.3294(8) 0.000000 0.4118(12) 0.036(3) Uani 1 2 d S T P . .
H4 H 0.360891 0.000000 0.497665 0.043 Uiso 1 2 calc R U P . .
C5 C 0.4928(4) 0.3021(10) 0.6465(6) 0.0146(13) Uani 1 1 d . . . . .
C6 C 0.4789(4) 0.6977(10) 0.8294(6) 0.0166(13) Uani 1 1 d . . . . .
C7 C 0.3161(8) 1.000000 0.7982(11) 0.032(3) Uani 1 2 d S T P . .
H7 H 0.330141 1.000000 0.748089 0.038 Uiso 1 2 calc R U P . .
C8 C 0.2296(7) 1.000000 0.7414(11) 0.029(2) Uani 1 2 d S T P . .
C9 C 0.2132(8) 1.000000 0.8209(11) 0.032(3) Uani 1 2 d S T P . .
H9 H 0.156189 1.000000 0.786638 0.038 Uiso 1 2 calc R U P . .
C10 C 0.3542(8) 1.000000 0.9850(12) 0.031(3) Uani 1 2 d S T P . .
H10 H 0.398517 1.000000 1.071628 0.038 Uiso 1 2 calc R U P . .
O1 O 0.2677(2) 0.3646(6) 0.49390(19) 0.072(5) Uiso 0.5 1 d D . P A -1
H1A H 0.2283(2) 0.2742(5) 0.4645(4) 0.087 Uiso 1 1 d D U . . .
H1B H 0.28739(17) 0.3969(6) 0.56875(17) 0.087 Uiso 0.5 1 d D U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C5 1.994(6) 6_565 ?
Pd1 C5 1.994(6) . ?
Pd1 C6 2.003(7) 6_565 ?
Pd1 C6 2.003(7) . ?
Fe1 N1 1.996(9) . ?
Fe1 N1 1.996(9) 5_656 ?
Fe1 N4 1.943(6) 5_656 ?
Fe1 N4 1.943(6) . ?
Fe1 N4 1.943(6) 2_656 ?
Fe1 N4 1.943(6) 6 ?
Fe2 N5 1.935(6) . ?
Fe2 N5 1.935(6) 2_657 ?
Fe2 N5 1.935(6) 5_677 ?
Fe2 N5 1.935(6) 6_575 ?
Fe2 N6 2.019(10) . ?
Fe2 N6 2.019(10) 5_677 ?
N1 C1 1.324(14) . ?
N1 C4 1.339(14) . ?
N2 C3 1.345(13) . ?
N2 C4 1.339(12) . ?
N3 H3A 0.90000(18) . ?
N3 H3B 0.89999(13) 6 ?
N3 H3B 0.90000(13) . ?
N3 C2 1.331(12) . ?
N4 C5 1.146(8) . ?
N5 C6 1.143(9) . ?
N6 C7 1.300(15) . ?
N6 C10 1.351(14) . ?
N7 C9 1.306(12) . ?
N7 C10 1.361(12) . ?
N8 H8A 0.90000(19) . ?
N8 H8B 0.90000(16) . ?
N8 C8 1.334(13) . ?
C1 H1 0.9500 . ?
C1 C2 1.427(16) . ?
C2 C3 1.390(17) . ?
C4 H4 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.422(17) . ?
C8 C9 1.408(17) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
O1 H1A 0.90000(15) . ?
O1 H1B 0.90000(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
C5 Pd1 C5 88.9(4) 6_565 . ?
C5 Pd1 C6 177.9(3) 6_565 6_565 ?
C5 Pd1 C6 91.4(3) . 6_565 ?
C5 Pd1 C6 91.4(3) 6_565 . ?
C5 Pd1 C6 177.9(3) . . ?
C6 Pd1 C6 88.3(4) 6_565 . ?
N1 Fe1 N1 180.0 5_656 . ?
N4 Fe1 N1 89.7(3) 5_656 5_656 ?
N4 Fe1 N1 89.7(3) 2_656 5_656 ?
N4 Fe1 N1 90.3(3) 2_656 . ?
N4 Fe1 N1 90.3(3) 5_656 . ?
N4 Fe1 N1 90.3(3) . 5_656 ?
N4 Fe1 N1 90.3(3) 6 5_656 ?
N4 Fe1 N1 89.7(3) 6 . ?
N4 Fe1 N1 89.7(3) . . ?
N4 Fe1 N4 90.8(3) . 2_656 ?
N4 Fe1 N4 89.2(3) . 6 ?
N4 Fe1 N4 89.2(3) 5_656 2_656 ?
N4 Fe1 N4 90.8(3) 5_656 6 ?
N4 Fe1 N4 180.0 . 5_656 ?
N4 Fe1 N4 180.0 6 2_656 ?
N5 Fe2 N5 89.7(3) 5_677 2_657 ?
N5 Fe2 N5 90.3(4) 5_677 6_575 ?
N5 Fe2 N5 180.0 6_575 2_657 ?
N5 Fe2 N5 180.0 5_677 . ?
N5 Fe2 N5 89.7(3) 6_575 . ?
N5 Fe2 N5 90.3(4) 2_657 . ?
N5 Fe2 N6 88.5(3) 6_575 5_677 ?
N5 Fe2 N6 88.5(3) 2_657 . ?
N5 Fe2 N6 91.5(3) 2_657 5_677 ?
N5 Fe2 N6 91.5(3) 5_677 5_677 ?
N5 Fe2 N6 91.5(3) . . ?
N5 Fe2 N6 91.5(3) 6_575 . ?
N5 Fe2 N6 88.5(3) 5_677 . ?
N5 Fe2 N6 88.5(3) . 5_677 ?
N6 Fe2 N6 180.0 . 5_677 ?
C1 N1 Fe1 123.3(8) . . ?
C1 N1 C4 116.1(10) . . ?
C4 N1 Fe1 120.6(8) . . ?
C4 N2 C3 117.6(8) . . ?
H3A N3 H3B 112.89(2) . . ?
H3A N3 H3B 112.88(2) . 6 ?
H3B N3 H3B 53.3(8) . 6 ?
C2 N3 H3A 124.0(5) . . ?
C2 N3 H3B 116.7(5) . . ?
C2 N3 H3B 116.7(5) . 6 ?
C5 N4 Fe1 176.4(5) . . ?
C6 N5 Fe2 172.3(6) . . ?
C7 N6 Fe2 122.8(9) . . ?
C7 N6 C10 117.4(11) . . ?
C10 N6 Fe2 119.8(8) . . ?
C9 N7 C10 116.8(8) . . ?
H8A N8 H8B 112.89(2) . . ?
C8 N8 H8A 118.2(5) . . ?
C8 N8 H8B 128.9(5) . . ?
N1 C1 H1 119.2 . . ?
N1 C1 C2 121.6(10) . . ?
C2 C1 H1 119.2 . . ?
N3 C2 C1 120.8(9) . . ?
N3 C2 C3 121.5(10) . . ?
C3 C2 C1 117.7(11) . . ?
N2 C3 C2 120.0(11) . . ?
N1 C4 N2 126.9(11) . . ?
N1 C4 H4 116.5 . . ?
N2 C4 H4 116.5 . . ?
N4 C5 Pd1 177.5(6) . . ?
N5 C6 Pd1 175.5(7) . . ?
N6 C7 H7 119.1 . . ?
N6 C7 C8 121.8(12) . . ?
C8 C7 H7 119.1 . . ?
N8 C8 C7 121.5(10) . . ?
N8 C8 C9 122.3(10) . . ?
C9 C8 C7 116.2(11) . . ?
N7 C9 C8 122.3(11) . . ?
N7 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
N6 C10 N7 125.4(11) . . ?
N6 C10 H10 117.3 . . ?
N7 C10 H10 117.3 . . ?
H1A O1 H1B 107.328(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 180.000(2) . . . . ?
Fe1 N1 C4 N2 180.000(2) . . . . ?
Fe2 N6 C7 C8 180.000(6) . . . . ?
Fe2 N6 C10 N7 180.000(4) . . . . ?
N1 C1 C2 N3 180.000(3) . . . . ?
N1 C1 C2 C3 0.000(3) . . . . ?
N3 C2 C3 N2 180.000(1) . . . . ?
N6 C7 C8 N8 180.000(7) . . . . ?
N6 C7 C8 C9 0.000(9) . . . . ?
N8 C8 C9 N7 180.000(5) . . . . ?
C1 N1 C4 N2 0.000(2) . . . . ?
C1 C2 C3 N2 0.000(2) . . . . ?
C3 N2 C4 N1 0.000(4) . . . . ?
C4 N1 C1 C2 0.000(3) . . . . ?
C4 N2 C3 C2 0.000(2) . . . . ?
C7 N6 C10 N7 0.000(9) . . . . ?
C7 C8 C9 N7 0.000(7) . . . . ?
C9 N7 C10 N6 0.000(6) . . . . ?
C10 N6 C7 C8 0.000(9) . . . . ?
C10 N7 C9 C8 0.000(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rt235_fe5apympd_260k_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2018384'
loop_
_audit_author_name
_audit_author_address
'Carlos Bartual-Murgui'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2020-09-17 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT934_rt235_fe5apympd_260k_0ma_a 
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          3 Check
RESPONSE: his alerts arises from 4 slighly disagreeable reflections in our refinements which were not omitted as we believe that the difference between I(obs) and I(calc) was not two large.
;
# Added during the CSD deposition process: Thursday 17 September 2020 12:29 PM
# end Validation Reply Form

_audit_creation_date             2020-09-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H10 Fe N10 Pd, 0.5(H4 O2)'
_chemical_formula_sum            'C12 H12 Fe N10 O Pd'
_chemical_formula_weight         474.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   21.770(3)
_cell_length_b                   7.3679(8)
_cell_length_c                   14.951(3)
_cell_angle_alpha                90
_cell_angle_beta                 131.902(3)
_cell_angle_gamma                90
_cell_volume                     1784.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4213
_cell_measurement_temperature    260.0
_cell_measurement_theta_max      29.90
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.709
_exptl_absorpt_coefficient_mu    1.843
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1219 before and 0.0714 after correction.
The Ratio of minimum to maximum transmission is 0.7496.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11544
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.929
_diffrn_reflns_theta_min         2.514
_diffrn_ambient_temperature      260.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2122
_reflns_number_total             2671
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.340
_refine_diff_density_min         -1.681
_refine_diff_density_rms         0.223
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2671
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0526
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0674P)²+24.3621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1724
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All N(H,H) groups, All O(H,H) groups
2. Restrained distances
 N3-H3A
 0.9 with sigma of 0.0001
 H8A-N8
 0.9 with sigma of 0.0001
 N8-H8B
 0.9 with sigma of 0.0001
 H1B-O1
 0.9 with sigma of 0.0001
 O1-H1A
 0.9 with sigma of 0.0001
 H3B-N3
 0.9 with sigma of 0.0001
 O1-H8B
 2.2 with sigma of 0.0001
 H8A-H8B
 1.5 with sigma of 0.0001
 H1B-H1A
 1.45 with sigma of 0.0001
 H3B-H3A
 1.5 with sigma of 0.0001
3. Others
 Fixed Sof: H8A(0.5) H8B(0.5) O1(0.5) H1B(0.5)
 Fixed Uiso: O1(0.08)
4.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C1(H1), C9(H9), C7(H7), C4(H4), C3(H3)
;
_atom_sites_solution_hydrogens   mixed
_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
Pd01 Pd 0.51650(4) 0.500000 0.26458(5) 0.0251(2) Uani 1 2 d S T P . .
Fe2 Fe 0.500000 0.000000 0.000000 0.0247(3) Uani 1 4 d S T P . .
Fe1 Fe 0.500000 1.000000 0.500000 0.0265(3) Uani 1 4 d S T P . .
N4 N 0.5008(3) 0.7955(8) 0.3985(5) 0.0392(12) Uani 1 1 d . . . . .
N5 N 0.5232(3) 0.2044(7) 0.1213(5) 0.0381(11) Uani 1 1 d . . . . .
N6 N 0.3680(5) 0.000000 -0.0862(7) 0.0381(16) Uani 1 2 d S T P . .
C6 C 0.5230(4) 0.3116(8) 0.1775(5) 0.0309(11) Uani 1 1 d . . . . .
N1 N 0.3636(5) 1.000000 0.3652(7) 0.0390(17) Uani 1 2 d S T P . .
C5 C 0.5066(4) 0.6888(8) 0.3484(5) 0.0306(11) Uani 1 1 d . . . . .
N7 N 0.2693(6) 0.000000 -0.0646(10) 0.064(3) Uani 1 2 d S T P . .
N3 N 0.19080(10) 1.000000 0.04633(19) 0.078(4) Uani 1 2 d DS T P . .
H3A H 0.21665(11) 1.000000 0.0182(2) 0.118 Uiso 1 2 d DS U P . .
H3B H 0.13545(9) 1.000000 -0.0126(3) 0.118 Uiso 1 2 d DS U P . .
C2 C 0.2335(6) 1.000000 0.1633(10) 0.046(2) Uani 1 2 d S T P . .
N2 N 0.2384(6) 1.000000 0.3279(10) 0.072(3) Uani 1 2 d S T P . .
C10 C 0.3478(7) 0.000000 -0.0190(10) 0.049(2) Uani 1 2 d S T P . .
H10 H 0.390301 0.000000 0.064167 0.059 Uiso 1 2 calc R U P . .
C1 C 0.3198(6) 1.000000 0.2491(9) 0.042(2) Uani 1 2 d S T P . .
H1 H 0.347797 1.000000 0.221986 0.051 Uiso 1 2 calc R U P . .
C8 C 0.2249(6) 0.000000 -0.2582(10) 0.051(3) Uani 1 2 d S T P . .
C9 C 0.2103(7) 0.000000 -0.1808(11) 0.055(3) Uani 1 2 d S T P . .
H9 H 0.155983 0.000000 -0.213594 0.066 Uiso 1 2 calc R U P . .
C7 C 0.3083(6) 0.000000 -0.2018(9) 0.043(2) Uani 1 2 d S T P . .
H7 H 0.321438 0.000000 -0.249586 0.052 Uiso 1 2 calc R U P . .
C4 C 0.3210(7) 1.000000 0.4016(10) 0.057(3) Uani 1 2 d S T P . .
H4 H 0.351265 1.000000 0.483884 0.068 Uiso 1 2 calc R U P . .
C3 C 0.1952(7) 1.000000 0.2104(11) 0.057(3) Uani 1 2 d S T P . .
H3 H 0.137907 1.000000 0.157752 0.068 Uiso 1 2 calc R U P . .
N8 N 0.16361(12) 0.000000 -0.3776(3) 0.081(4) Uani 1 2 d DS T P . .
H8A H 0.11832(11) 0.0635(5) -0.4062(3) 0.121 Uiso 0.5 1 d D U P . .
H8B H 0.19239(10) 0.0523(8) -0.39412(16) 0.121 Uiso 0.5 1 d D U P . .
O1 O 0.22146(12) 0.1078(4) -0.50697(17) 0.080 Uiso 0.5 1 d D U P . .
H1A H 0.2299(3) 0.000000 -0.5255(4) 0.120 Uiso 1 2 d DS U P . .
H1B H 0.27070(17) 0.1637(4) -0.4551(6) 0.120 Uiso 0.5 1 d D U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd01 C6 1.973(6) . ?
Pd01 C6 1.973(6) 6_565 ?
Pd01 C5 1.978(6) 6_565 ?
Pd01 C5 1.978(6) . ?
Fe2 N5 2.142(5) 5_655 ?
Fe2 N5 2.142(5) 2_655 ?
Fe2 N5 2.142(5) . ?
Fe2 N5 2.142(5) 6 ?
Fe2 N6 2.230(8) 5_655 ?
Fe2 N6 2.230(8) . ?
Fe1 N4 2.146(5) 5_676 ?
Fe1 N4 2.146(5) 6_575 ?
Fe1 N4 2.146(5) . ?
Fe1 N4 2.146(5) 2_656 ?
Fe1 N1 2.211(8) 5_676 ?
Fe1 N1 2.211(8) . ?
N4 C5 1.150(8) . ?
N5 C6 1.154(8) . ?
N6 C10 1.339(12) . ?
N6 C7 1.295(12) . ?
N1 C1 1.309(12) . ?
N1 C4 1.351(12) . ?
N7 C10 1.351(13) . ?
N7 C9 1.299(16) . ?
N3 H3A 0.90000(15) . ?
N3 H3B 0.90000(15) . ?
N3 C2 1.323(11) . ?
C2 C1 1.399(14) . ?
C2 C3 1.406(15) . ?
N2 C4 1.343(15) . ?
N2 C3 1.327(16) . ?
C10 H10 0.9300 . ?
C1 H1 0.9300 . ?
C8 C9 1.390(16) . ?
C8 C7 1.401(14) . ?
C8 N8 1.335(11) . ?
C9 H9 0.9300 . ?
C7 H7 0.9300 . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?
N8 H8A 0.90004(14) 6 ?
N8 H8A 0.90000(14) . ?
N8 H8B 0.90005(13) 6 ?
N8 H8B 0.90000(14) . ?
O1 O1 1.589(6) 6 ?
O1 H1A 0.90000(14) . ?
O1 H1B 0.90000(13) . ?

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
C6 Pd01 C6 89.4(3) . 6_565 ?
C6 Pd01 C5 178.4(2) 6_565 6_565 ?
C6 Pd01 C5 90.6(2) . 6_565 ?
C6 Pd01 C5 90.6(2) 6_565 . ?
C6 Pd01 C5 178.4(2) . . ?
C5 Pd01 C5 89.4(3) 6_565 . ?
N5 Fe2 N5 90.7(3) 5_655 6 ?
N5 Fe2 N5 180.0 5_655 . ?
N5 Fe2 N5 180.0(3) 6 2_655 ?
N5 Fe2 N5 90.7(3) 2_655 . ?
N5 Fe2 N5 89.3(3) 6 . ?
N5 Fe2 N5 89.3(3) 5_655 2_655 ?
N5 Fe2 N6 91.5(2) 5_655 . ?
N5 Fe2 N6 88.5(2) 2_655 5_655 ?
N5 Fe2 N6 91.5(2) . 5_655 ?
N5 Fe2 N6 91.5(2) 2_655 . ?
N5 Fe2 N6 88.5(2) . . ?
N5 Fe2 N6 91.5(2) 6 5_655 ?
N5 Fe2 N6 88.5(2) 6 . ?
N5 Fe2 N6 88.5(2) 5_655 5_655 ?
N6 Fe2 N6 180.0 5_655 . ?
N4 Fe1 N4 180.0 6_575 2_656 ?
N4 Fe1 N4 89.2(3) 5_676 2_656 ?
N4 Fe1 N4 89.2(3) 6_575 . ?
N4 Fe1 N4 90.8(3) 2_656 . ?
N4 Fe1 N4 180.0 5_676 . ?
N4 Fe1 N4 90.8(3) 5_676 6_575 ?
N4 Fe1 N1 89.8(2) . . ?
N4 Fe1 N1 90.2(2) 2_656 . ?
N4 Fe1 N1 89.8(2) 5_676 5_676 ?
N4 Fe1 N1 89.8(2) 6_575 . ?
N4 Fe1 N1 89.8(2) 2_656 5_676 ?
N4 Fe1 N1 90.2(2) . 5_676 ?
N4 Fe1 N1 90.2(2) 6_575 5_676 ?
N4 Fe1 N1 90.2(2) 5_676 . ?
N1 Fe1 N1 180.0 5_676 . ?
C5 N4 Fe1 175.4(5) . . ?
C6 N5 Fe2 169.5(5) . . ?
C10 N6 Fe2 120.6(7) . . ?
C7 N6 Fe2 121.9(6) . . ?
C7 N6 C10 117.5(9) . . ?
N5 C6 Pd01 176.6(6) . . ?
C1 N1 Fe1 123.6(6) . . ?
C1 N1 C4 116.5(9) . . ?
C4 N1 Fe1 119.9(7) . . ?
N4 C5 Pd01 178.4(6) . . ?
C9 N7 C10 117.6(10) . . ?
H3A N3 H3B 112.89(2) . . ?
C2 N3 H3A 120.7(4) . . ?
C2 N3 H3B 126.4(4) . . ?
N3 C2 C1 122.7(8) . . ?
N3 C2 C3 122.3(9) . . ?
C1 C2 C3 115.0(10) . . ?
C3 N2 C4 117.6(10) . . ?
N6 C10 N7 124.0(10) . . ?
N6 C10 H10 118.0 . . ?
N7 C10 H10 118.0 . . ?
N1 C1 C2 123.9(9) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C9 C8 C7 115.1(10) . . ?
N8 C8 C9 122.2(9) . . ?
N8 C8 C7 122.8(10) . . ?
N7 C9 C8 122.8(10) . . ?
N7 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
N6 C7 C8 123.0(9) . . ?
N6 C7 H7 118.5 . . ?
C8 C7 H7 118.5 . . ?
N1 C4 H4 117.6 . . ?
N2 C4 N1 124.9(10) . . ?
N2 C4 H4 117.6 . . ?
C2 C3 H3 119.0 . . ?
N2 C3 C2 122.0(11) . . ?
N2 C3 H3 119.0 . . ?
C8 N8 H8A 115.8(5) . . ?
C8 N8 H8A 115.8(5) . 6 ?
C8 N8 H8B 96.3(5) . 6 ?
C8 N8 H8B 96.3(5) . . ?
H8A N8 H8A 62.6(6) . 6 ?
H8A N8 H8B 146.5(5) . 6 ?
H8A N8 H8B 112.89(2) 6 6 ?
H8A N8 H8B 112.89(2) . . ?
H8B N8 H8A 146.5(5) . 6 ?
H8B N8 H8B 50.7(8) . 6 ?
O1 O1 H1A 28.1(4) 6 . ?
O1 O1 H1B 117.2(3) 6 . ?
H1A O1 H1B 107.328(19) . . ?

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
Fe2 N6 C10 N7 180.000(1) . . . . ?
Fe2 N6 C7 C8 180.000(1) . . . . ?
Fe1 N1 C1 C2 180.000(2) . . . . ?
Fe1 N1 C4 N2 180.000(2) . . . . ?
N3 C2 C1 N1 180.000(2) . . . . ?
N3 C2 C3 N2 180.000(2) . . . . ?
C10 N6 C7 C8 0.000(2) . . . . ?
C10 N7 C9 C8 0.000(2) . . . . ?
C1 N1 C4 N2 0.000(4) . . . . ?
C1 C2 C3 N2 0.000(3) . . . . ?
C9 N7 C10 N6 0.000(1) . . . . ?
C9 C8 C7 N6 0.000(2) . . . . ?
C7 N6 C10 N7 0.000(1) . . . . ?
C7 C8 C9 N7 0.000(2) . . . . ?
C4 N1 C1 C2 0.000(3) . . . . ?
C4 N2 C3 C2 0.000(3) . . . . ?
C3 C2 C1 N1 0.000(2) . . . . ?
C3 N2 C4 N1 0.000(4) . . . . ?
N8 C8 C9 N7 180.000(2) . . . . ?
N8 C8 C7 N6 180.000(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_rt327_5apdmpth2o_260k_0m
_database_code_depnum_ccdc_archive 'CCDC 2018383'
loop_
_audit_author_name
_audit_author_address
'Carlos Bartual-Murgui'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2020-09-17 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_mo_rt327_5apdmpth2o_260k_0m 
;
PROBLEM: Check Calcd Resid. Dens.  0.93A   From Pt1             4.57 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT971_mo_rt327_5apdmpth2o_260k_0m_2 
;
PROBLEM: Check Calcd Resid. Dens.  0.72A   From Pt1             4.11 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT342_mo_rt327_5apdmpth2o_260k_0m 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0375 Ang.
RESPONSE: The crystal can be damaged during the SCO process. Nevertheless, this has not represented a problem to obtain good quality  structural data. 
;
_vrf_PLAT971_mo_rt327_5apdmpth2o_260k_0m_3 
;
PROBLEM: Check Calcd Resid. Dens.  0.92A   From Pt1             3.13 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT972_mo_rt327_5apdmpth2o_260k_0m 
;
PROBLEM: Check Calcd Resid. Dens.  0.73A   From Pt1            -3.47 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT972_mo_rt327_5apdmpth2o_260k_0m_2 
;
PROBLEM: Check Calcd Resid. Dens.  0.70A   From Pt1            -3.36 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT972_mo_rt327_5apdmpth2o_260k_0m_3 
;
PROBLEM: Check Calcd Resid. Dens.  0.65A   From Pt1            -2.99 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
# Added during the CSD deposition process: Thursday 17 September 2020 12:29 PM
# end Validation Reply Form

_audit_creation_date             2020-09-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H10 Fe N10 Pt, 0.8(H2 O)'
_chemical_formula_sum            'C12 H11.60 Fe N10 O0.80 Pt'
_chemical_formula_weight         559.65
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   21.836(2)
_cell_length_b                   7.3747(6)
_cell_length_c                   14.8914(12)
_cell_angle_alpha                90
_cell_angle_beta                 131.952(3)
_cell_angle_gamma                90
_cell_volume                     1783.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6099
_cell_measurement_temperature    260.02
_cell_measurement_theta_max      32.19
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   0.478
_shelx_estimated_absorpt_T_min   0.304
_exptl_absorpt_coefficient_mu    8.670
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.5106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1040 before and 0.0667 after correction. The Ratio of minimum to maximum transmission is 0.6841. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.084
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16655
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.379
_diffrn_reflns_theta_min         2.508
_diffrn_ambient_temperature      260.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2601
_reflns_number_total             3361
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         4.596
_refine_diff_density_min         -3.949
_refine_diff_density_rms         0.317
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3361
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0685P)²+41.0043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1471
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All N(H,H) groups, All O(H,H) groups
2. Restrained distances
 N8-H8B
 0.9 with sigma of 0.0001
 H8A-N8
 0.9 with sigma of 0.0001
 O1-H1A
 0.9 with sigma of 0.0001
 O1-H1B
 0.9 with sigma of 0.0001
 H3B-N3
 0.9 with sigma of 0.0001
 H3A-N3
 0.9 with sigma of 0.0001
 H8B-O1
 2.21 with sigma of 0.0001
 H8A-H8B
 1.5 with sigma of 0.0001
 H1A-H1B
 1.45 with sigma of 0.0001
 H3B-H3A
 1.5 with sigma of 0.0001
 H1A-N2_$1
 2.1 with sigma of 0.0001
3. Others
 Fixed Sof: H8A(0.5) O1(0.4) H1A(0.4) H1B(0.4)
4.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C10(H10), C1(H1), C3(H3), C4(H4)
;
_atom_sites_solution_hydrogens   mixed
_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 0.48425(3) 0.500000 0.73593(4) 0.02265(13) Uani 1 2 d S T P . .
Fe2 Fe 0.500000 1.000000 1.000000 0.0231(4) Uani 1 4 d S T P . .
Fe1 Fe 0.500000 0.000000 0.500000 0.0237(4) Uani 1 4 d S T P . .
N6 N 0.3676(8) 1.000000 0.9124(11) 0.043(3) Uani 1 2 d S T P . .
N7 N 0.2682(11) 1.000000 0.9339(17) 0.072(5) Uani 1 2 d S T P . .
N8 N 0.16760(12) 1.000000 0.62910(18) 0.095(7) Uani 1 2 d DS T P . .
H8A H 0.12710(13) 0.9174(4) 0.5947(3) 0.143 Uiso 0.5 1 d D U P . .
H8B H 0.19101(10) 1.000000 0.59726(15) 0.143 Uiso 1 2 d DS U P . .
N5 N 0.4797(5) 0.7969(10) 0.8812(7) 0.0378(17) Uani 1 1 d . . . . .
N4 N 0.4960(5) 0.2040(10) 0.5979(7) 0.0386(17) Uani 1 1 d . . . . .
N1 N 0.3642(10) 0.000000 0.3650(14) 0.054(3) Uani 1 2 d S T P . .
N2 N 0.2390(2) 0.000000 0.3285(2) 0.094(7) Uani 1 2 d S T P . .
N3 N 0.19295(10) 0.000000 0.0519(2) 0.086(6) Uani 1 2 d DS T P . .
H3A H 0.13800(9) 0.000000 -0.0098(3) 0.129 Uiso 1 2 d DS U P . .
H3B H 0.22097(11) 0.000000 0.0272(2) 0.129 Uiso 1 2 d DS U P . .
C7 C 0.3117(12) 1.000000 0.8007(17) 0.059(4) Uani 1 2 d S T P . .
H7 H 0.325027 1.000000 0.753101 0.071 Uiso 1 2 calc R U P . .
C8 C 0.2250(10) 1.000000 0.743(2) 0.064(5) Uani 1 2 d S T P . .
C9 C 0.2090(12) 1.000000 0.8221(16) 0.065(5) Uani 1 2 d S T P . .
H9 H 0.155147 1.000000 0.790539 0.078 Uiso 1 2 calc R U P . .
C10 C 0.3469(11) 1.000000 0.9807(16) 0.054(4) Uani 1 2 d S T P . .
H10 H 0.389163 1.000000 1.064279 0.065 Uiso 1 2 calc R U P . .
C6 C 0.4796(5) 0.6895(9) 0.8250(7) 0.0283(16) Uani 1 1 d . . . . .
C5 C 0.4911(5) 0.3104(9) 0.6486(7) 0.0269(15) Uani 1 1 d . . . . .
C1 C 0.3236(11) 0.000000 0.2531(14) 0.049(4) Uani 1 2 d S T P . .
H1 H 0.352047 0.000000 0.226792 0.058 Uiso 1 2 calc R U P . .
C2 C 0.2319(10) 0.000000 0.1611(16) 0.052(4) Uani 1 2 d S T P . .
C3 C 0.1951(14) 0.000000 0.2102(16) 0.070(6) Uani 1 2 d S T P . .
H3 H 0.137947 0.000000 0.158169 0.084 Uiso 1 2 calc R U P . .
C4 C 0.3216(13) 0.000000 0.4047(19) 0.069(5) Uani 1 2 d S T P . .
H4 H 0.351731 0.000000 0.487335 0.083 Uiso 1 2 calc R U P . .
O1 O 0.22653(13) 0.8841(3) 0.50080(17) 0.105(10) Uiso 0.4 1 d D . P A -1
H1A H 0.23673(15) 0.9632(4) 0.46612(17) 0.158 Uiso 0.4 1 d D U P B -1
H1B H 0.2182(4) 0.7748(3) 0.4674(4) 0.158 Uiso 0.4 1 d D U P C -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C6 1.975(7) . ?
Pt1 C6 1.975(7) 6_565 ?
Pt1 C5 1.983(7) 6_565 ?
Pt1 C5 1.983(7) . ?
Fe2 N6 2.239(14) 5_677 ?
Fe2 N6 2.239(14) . ?
Fe2 N5 2.127(7) 6_575 ?
Fe2 N5 2.127(7) 2_657 ?
Fe2 N5 2.127(7) 5_677 ?
Fe2 N5 2.127(7) . ?
Fe1 N4 2.136(7) . ?
Fe1 N4 2.136(7) 5_656 ?
Fe1 N4 2.136(7) 2_656 ?
Fe1 N4 2.136(7) 6 ?
Fe1 N1 2.205(16) . ?
Fe1 N1 2.205(16) 5_656 ?
N6 C7 1.24(2) . ?
N6 C10 1.362(19) . ?
N7 C9 1.25(2) . ?
N7 C10 1.36(2) . ?
N8 H8A 0.90000(12) . ?
N8 H8A 0.90003(12) 6_575 ?
N8 H8B 0.90000(12) . ?
N8 C8 1.27(2) . ?
N5 C6 1.151(10) . ?
N4 C5 1.142(10) . ?
N1 C1 1.26(2) . ?
N1 C4 1.40(2) . ?
N2 C3 1.328(18) . ?
N2 C4 1.34(2) . ?
N3 H3A 0.90000(13) . ?
N3 H3B 0.90000(12) . ?
N3 C2 1.233(18) . ?
C7 H7 0.9300 . ?
C7 C8 1.46(3) . ?
C8 C9 1.44(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.49(2) . ?
C2 C3 1.40(3) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
O1 H1A 0.90000(11) . ?
O1 H1B 0.90000(12) . ?

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
C6 Pt1 C6 90.1(4) . 6_565 ?
C6 Pt1 C5 178.9(4) . . ?
C6 Pt1 C5 90.1(3) 6_565 . ?
C6 Pt1 C5 90.1(3) . 6_565 ?
C6 Pt1 C5 178.9(4) 6_565 6_565 ?
C5 Pt1 C5 89.7(4) . 6_565 ?
N6 Fe2 N6 180.0 5_677 . ?
N5 Fe2 N6 92.6(3) 2_657 5_677 ?
N5 Fe2 N6 87.4(3) 5_677 . ?
N5 Fe2 N6 92.6(3) 5_677 5_677 ?
N5 Fe2 N6 87.4(3) 2_657 . ?
N5 Fe2 N6 87.4(3) 6_575 5_677 ?
N5 Fe2 N6 87.4(3) . 5_677 ?
N5 Fe2 N6 92.6(3) . . ?
N5 Fe2 N6 92.6(3) 6_575 . ?
N5 Fe2 N5 180.0 6_575 2_657 ?
N5 Fe2 N5 90.5(4) 5_677 6_575 ?
N5 Fe2 N5 180.0 5_677 . ?
N5 Fe2 N5 89.5(4) 5_677 2_657 ?
N5 Fe2 N5 90.5(4) 2_657 . ?
N5 Fe2 N5 89.5(4) 6_575 . ?
N4 Fe1 N4 89.5(4) 5_656 2_656 ?
N4 Fe1 N4 180.0 5_656 . ?
N4 Fe1 N4 180.0 6 2_656 ?
N4 Fe1 N4 90.5(4) 2_656 . ?
N4 Fe1 N4 89.5(4) 6 . ?
N4 Fe1 N4 90.5(4) 5_656 6 ?
N4 Fe1 N1 88.8(3) . . ?
N4 Fe1 N1 91.2(3) 2_656 . ?
N4 Fe1 N1 91.2(3) 6 5_656 ?
N4 Fe1 N1 88.8(3) 5_656 5_656 ?
N4 Fe1 N1 91.2(3) . 5_656 ?
N4 Fe1 N1 88.8(3) 2_656 5_656 ?
N4 Fe1 N1 91.2(3) 5_656 . ?
N4 Fe1 N1 88.8(3) 6 . ?
N1 Fe1 N1 180.0 . 5_656 ?
C7 N6 Fe2 120.8(12) . . ?
C7 N6 C10 118.6(16) . . ?
C10 N6 Fe2 120.6(11) . . ?
C9 N7 C10 120.8(19) . . ?
H8A N8 H8A 85.2(5) . 6_575 ?
H8A N8 H8B 112.885(19) . . ?
H8B N8 H8A 112.885(19) . 6_575 ?
C8 N8 H8A 118.6(6) . 6_575 ?
C8 N8 H8A 118.6(6) . . ?
C8 N8 H8B 107.6(9) . . ?
C6 N5 Fe2 171.0(8) . . ?
C5 N4 Fe1 177.4(8) . . ?
C1 N1 Fe1 122.3(12) . . ?
C1 N1 C4 118.7(17) . . ?
C4 N1 Fe1 118.9(13) . . ?
C3 N2 C4 119.4(14) . . ?
H3A N3 H3B 112.89(2) . . ?
C2 N3 H3A 128.4(8) . . ?
C2 N3 H3B 118.7(8) . . ?
N6 C7 H7 119.5 . . ?
N6 C7 C8 121.0(19) . . ?
C8 C7 H7 119.5 . . ?
N8 C8 C7 121.4(19) . . ?
N8 C8 C9 122.2(15) . . ?
C9 C8 C7 116.4(18) . . ?
N7 C9 C8 119(2) . . ?
N7 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
N6 C10 H10 118.1 . . ?
N7 C10 N6 123.8(17) . . ?
N7 C10 H10 118.1 . . ?
N5 C6 Pt1 177.2(8) . . ?
N4 C5 Pt1 178.4(7) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.8(15) . . ?
C2 C1 H1 118.6 . . ?
N3 C2 C1 122.1(14) . . ?
N3 C2 C3 123.9(15) . . ?
C3 C2 C1 114.0(16) . . ?
N2 C3 C2 122.3(19) . . ?
N2 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
N1 C4 H4 118.6 . . ?
N2 C4 N1 122.8(17) . . ?
N2 C4 H4 118.6 . . ?
H1A O1 H1B 107.328(18) . . ?

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
Fe2 N6 C7 C8 180.000(10) . . . . ?
Fe2 N6 C10 N7 180.000(12) . . . . ?
Fe1 N1 C1 C2 180.000(3) . . . . ?
Fe1 N1 C4 N2 180.000(3) . . . . ?
N6 C7 C8 N8 180.000(12) . . . . ?
N6 C7 C8 C9 0.000(15) . . . . ?
N8 C8 C9 N7 180.000(9) . . . . ?
N1 C1 C2 N3 180.000(4) . . . . ?
N1 C1 C2 C3 0.000(5) . . . . ?
N3 C2 C3 N2 180.000(2) . . . . ?
C7 N6 C10 N7 0.000(17) . . . . ?
C7 C8 C9 N7 0.000(14) . . . . ?
C9 N7 C10 N6 0.000(17) . . . . ?
C10 N6 C7 C8 0.000(14) . . . . ?
C10 N7 C9 C8 0.000(13) . . . . ?
C1 N1 C4 N2 0.000(7) . . . . ?
C1 C2 C3 N2 0.000(3) . . . . ?
C3 N2 C4 N1 0.000(7) . . . . ?
C4 N1 C1 C2 0.000(5) . . . . ?
C4 N2 C3 C2 0.000(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rt174_nh2pymptmeoh_100k_3
_database_code_depnum_ccdc_archive 'CCDC 2018390'
loop_
_audit_author_name
_audit_author_address
'Carlos Bartual-Murgui'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2020-09-17 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_rt174_nh2pymptmeoh_100k_3 
;
PROBLEM: Check Calcd Resid. Dens.  1.01A   From Pt1             9.40 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT971_rt174_nh2pymptmeoh_100k_3_2 
;
PROBLEM: Check Calcd Resid. Dens.  0.68A   From Pt1             8.57 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT971_rt174_nh2pymptmeoh_100k_3_3 
;
PROBLEM: Check Calcd Resid. Dens.  1.40A   From Pt1             8.39 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT971_rt174_nh2pymptmeoh_100k_3_4 
;
PROBLEM: Check Calcd Resid. Dens.  0.98A   From Pt2             6.81 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT971_rt174_nh2pymptmeoh_100k_3_5 
;
PROBLEM: Check Calcd Resid. Dens.  1.10A   From Pt2             6.29 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT971_rt174_nh2pymptmeoh_100k_3_6 
;
PROBLEM: Check Calcd Resid. Dens.  1.01A   From Pt2             5.55 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT971_rt174_nh2pymptmeoh_100k_3_7 
;
PROBLEM: Check Calcd Resid. Dens.  1.56A   From Pt2             5.49 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT972_rt174_nh2pymptmeoh_100k_3 
;
PROBLEM: Check Calcd Resid. Dens.  1.34A   From Pt2           -10.60 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT973_rt174_nh2pymptmeoh_100k_3 
;
PROBLEM: Check Calcd Positive Resid. Density on       Pt2       4.64 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_DIFMN02_rt174_nh2pymptmeoh_100k_3 
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*1.00
RESPONSE: The crystal may be damaged during the dehydration/readsorption/SCO processes. Nevertheless, this has not represented a problem to obtain good quality  structural data. 
;
_vrf_PLAT097_rt174_nh2pymptmeoh_100k_3 
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       9.27 eA-3
RESPONSE: The crystal may be damaged during the dehydration/readsorption/SCO processes. Nevertheless, this has not represented a problem to obtain good quality  structural data. 
;
_vrf_PLAT098_rt174_nh2pymptmeoh_100k_3 
;
PROBLEM: Large Reported Min.  (Negative) Residual Density      -8.37 eA-3
RESPONSE: The crystal may be damaged during the dehydration/readsorption/SCO processes. Nevertheless, this has not represented a problem to obtain good quality  structural data. 
;
_vrf_PLAT342_rt174_nh2pymptmeoh_100k_3 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.04375 Ang.
RESPONSE: The crystal may be damaged during the dehydration/readsorption/SCO processes. Nevertheless, this has not represented a problem to obtain good quality  structural data. 
;
_vrf_PLAT910_rt174_nh2pymptmeoh_100k_3 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note
RESPONSE: The unit cell is relatively large and Mo radiation was used.  Therefore several reflections were probably stopped by the beam stop.  Nevertheless, this has not represented a problem to obtain good quality  structural data
;
_vrf_PLAT924_rt174_nh2pymptmeoh_100k_3 
;
PROBLEM: The Reported and Calculated Rho(min) Differ by .       2.23 eA-3
RESPONSE: The crystal may be some twined or/and can be damaged during the dehydration/readsorption/SCO processes. Nevertheless, this has not represented a problem to obtain good quality  structural data. 
;
_vrf_PLAT971_rt174_nh2pymptmeoh_100k_3_8 
;
PROBLEM: Check Calcd Resid. Dens.  1.34A   From Pt1             3.40 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT972_rt174_nh2pymptmeoh_100k_3_2 
;
PROBLEM: Check Calcd Resid. Dens.  1.08A   From Pt2            -3.34 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT972_rt174_nh2pymptmeoh_100k_3_3 
;
PROBLEM: Check Calcd Resid. Dens.  0.53A   From Pt2            -3.26 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT972_rt174_nh2pymptmeoh_100k_3_4 
;
PROBLEM: Check Calcd Resid. Dens.  0.14A   From N3             -3.22 eA-3
RESPONSE: The residual electronic density may be due to the the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT972_rt174_nh2pymptmeoh_100k_3_5 
;
PROBLEM: Check Calcd Resid. Dens.  0.27A   From Pt1            -3.13 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT972_rt174_nh2pymptmeoh_100k_3_6 
;
PROBLEM: Check Calcd Resid. Dens.  0.78A   From Fe2            -2.95 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Fe metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT972_rt174_nh2pymptmeoh_100k_3_7 
;
PROBLEM: Check Calcd Resid. Dens.  0.95A   From Pt1            -2.77 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT972_rt174_nh2pymptmeoh_100k_3_8 
;
PROBLEM: Check Calcd Resid. Dens.  1.20A   From C5             -2.60 eA-3
RESPONSE: The residual electronic density may be due to the the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT973_rt174_nh2pymptmeoh_100k_3_2 
;
PROBLEM: Check Calcd Positive Resid. Density on       Fe1       1.83 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Fe metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
# Added during the CSD deposition process: Thursday 17 September 2020 12:29 PM
# end Validation Reply Form

_audit_creation_date             2020-09-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H10 Fe N10 Pt, 0.5(C H4 O)'
_chemical_formula_sum            'C12.50 H12 Fe N10 O0.50 Pt'
_chemical_formula_weight         561.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, z'

_cell_length_a                   14.8631(7)
_cell_length_b                   32.144(2)
_cell_length_c                   7.1639(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3422.6(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2210
_cell_measurement_temperature    100.0(8)
_cell_measurement_theta_max      27.7750
_cell_measurement_theta_min      3.9890
_shelx_estimated_absorpt_T_max   0.840
_shelx_estimated_absorpt_T_min   0.465
_exptl_absorpt_coefficient_mu    9.035
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.178
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2120
_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  0.0424
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            9515
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.009
_diffrn_reflns_theta_min         3.336
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(8)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -76.00 -22.00   0.75    5.00    --  -14.97 -57.00 120.00   72
  2  ω    -14.00  14.50   0.75    5.00    --   15.83  77.00 -30.00   38
  3  ω      9.00  75.00   0.75    5.00    --   15.83  38.00-120.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0191660000
_diffrn_orient_matrix_UB_12      0.0471746000
_diffrn_orient_matrix_UB_13      -0.0066454000
_diffrn_orient_matrix_UB_21      -0.0085674000
_diffrn_orient_matrix_UB_22      -0.0817718000
_diffrn_orient_matrix_UB_23      -0.0194360000
_diffrn_orient_matrix_UB_31      -0.0068379000
_diffrn_orient_matrix_UB_32      -0.0296244000
_diffrn_orient_matrix_UB_33      0.0430834000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3032
_reflns_number_total             3804
_reflns_odcompleteness_completeness 99.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         9.270
_refine_diff_density_min         -8.372
_refine_diff_density_rms         0.464
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         3804
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0979
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+553.5499P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1933
_refine_ls_wR_factor_ref         0.2026
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All N(H,H) groups, All O(H) groups
2. Restrained distances
 N3-H3B
 0.9 with sigma of 0.0001
 N3-H3A
 0.9 with sigma of 0.0001
 H14B_$1-N14_$1
 0.9 with sigma of 0.0001
 H14A_$1-N14_$1
 0.9 with sigma of 0.0001
 N11_$1-H11B_$1
 0.9 with sigma of 0.0001
 N11_$1-H11A_$1
 0.9 with sigma of 0.0001
 N8_$1-H8A_$1
 0.9 with sigma of 0.0001
 N8_$1-H8B_$1
 0.9 with sigma of 0.0001
 H3B_$1-H3A_$1
 1.5 with sigma of 0.0001
 H14B_$1-H14A_$1
 1.5 with sigma of 0.0001
 H11A_$1-H11B_$1
 1.5 with sigma of 0.0001
 H8B_$1-H8A_$1
 1.5 with sigma of 0.0001
3. Uiso/Uaniso restraints and constraints
Uanis(N6) = Uanis(C10) = Uanis(N7) = Uanis(C9) = Uanis(C8) = Uanis(N8) =
Uanis(C7) = Uanis(N12) = Uanis(C18) = Uanis(N13) = Uanis(C17) = Uanis(C15) =
Uanis(N14) = Uanis(N11) = Uanis(C12) = Uanis(C13) = Uanis(N10) = Uanis(C14) =
Uanis(N9) = Uanis(C11) = Uanis(N1) = Uanis(C4) = Uanis(N2) = Uanis(C3) =
Uanis(C2) = Uanis(C1) = Uanis(N3)
Uanis(Fe1) = Uanis(N16) = Uanis(C20) = Uanis(Pt2) = Uanis(C19) = Uanis(N15) =
Uanis(C6) = Uanis(Pt1) = Uanis(N4) = Uanis(C5) = Uanis(Fe2) = Uanis(N5)
4. Others
 Fixed Sof: H3A(0.5) H3B(0.5) H8A(0.5) H8B(0.5) H14A(0.5) H14B(0.5) O1(0.25)
 H1A(0.25) C21(0.25) H21A(0.25) H21B(0.25) H21C(0.25) O2(0.25) H2(0.25)
 C22(0.25) H22A(0.25) H22B(0.25) H22C(0.25)
 Fixed X: O1(0.001821) C21(-0.0001) O2(0.50464) C22(0.50367)
 Fixed Y: O1(0.237519) C21(0.239249) O2(0.51146) C22(0.50797)
 Fixed Z: O1(1.25) C21(1.06403) O2(1.25) C22(1.05438)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C7(H7), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18)
5.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
5.c Idealised tetrahedral OH refined as rotating group:
 O1(H1A), O2(H2)
;
_atom_sites_solution_hydrogens   mixed
_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 0.99841(6) 0.36722(3) 0.750000 0.0075(2) Uani 1 2 d S T P . .
Pt2 Pt 0.51569(5) 0.38440(3) 0.750000 0.0075(2) Uani 1 2 d S T P . .
Fe1 Fe 0.2578(2) 0.37411(13) 1.250000 0.0075(2) Uani 1 2 d S T P . .
Fe2 Fe 0.7575(2) 0.37747(13) 0.250000 0.0075(2) Uani 1 2 d S T P . .
N1 N 0.2653(15) 0.3050(9) 1.250000 0.0227(12) Uani 1 2 d S T P . .
N2 N 0.1883(15) 0.2429(8) 1.250000 0.0227(12) Uani 1 2 d S T P . .
N3 N 0.4253(2) 0.22291(8) 1.250000 0.0227(12) Uani 1 2 d DS T P . .
H3A H 0.4277(5) 0.19511(7) 1.2359(19) 0.034 Uiso 0.5 1 d D U P . .
H3B H 0.4730(2) 0.23603(10) 1.1998(10) 0.034 Uiso 0.5 1 d D U P . .
N4 N 1.1538(9) 0.3717(5) 0.457(2) 0.0075(2) Uani 1 1 d . . . . .
N5 N 0.8489(9) 0.3689(4) 0.443(2) 0.0075(2) Uani 1 1 d . . . . .
N6 N 0.7226(16) 0.3162(8) 0.250000 0.0227(12) Uani 1 2 d S T P . .
N7 N 0.6030(15) 0.2676(8) 0.250000 0.0227(12) Uani 1 2 d S T P . .
N8 N 0.8169(2) 0.21371(10) 0.250000 0.0227(12) Uani 1 2 d S T P . .
H8A H 0.7977(3) 0.19023(9) 0.3057(9) 0.034 Uiso 0.5 1 d . U P . .
H8B H 0.87090(19) 0.22219(13) 0.2920(11) 0.034 Uiso 0.5 1 d . U P . .
N9 N 0.2444(15) 0.4426(9) 1.250000 0.0227(12) Uani 1 2 d S T P . .
N10 N 0.3207(15) 0.5078(8) 1.250000 0.0227(12) Uani 1 2 d S T P . .
N11 N 0.08468(19) 0.52772(7) 1.250000 0.0227(12) Uani 1 2 d S T P . .
H11A H 0.0772(4) 0.55550(6) 1.250000 0.034 Uiso 1 2 d S U P . .
H11B H 0.0322(2) 0.51374(9) 1.250000 0.034 Uiso 1 2 d S U P . .
N12 N 0.7857(16) 0.4393(8) 0.250000 0.0227(12) Uani 1 2 d S T P . .
N13 N 0.9053(15) 0.4902(8) 0.250000 0.0227(12) Uani 1 2 d S T P . .
N14 N 0.6846(2) 0.54024(10) 0.250000 0.0227(12) Uani 1 2 d S T P . .
H14A H 0.7066(3) 0.56444(9) 0.2936(10) 0.034 Uiso 0.5 1 d . U P . .
H14B H 0.6374(2) 0.53086(12) 0.3166(7) 0.034 Uiso 0.5 1 d . U P . .
N15 N 0.6667(8) 0.3867(5) 0.444(2) 0.0075(2) Uani 1 1 d . . . . .
N16 N 0.3617(8) 0.3770(5) 1.045(2) 0.0075(2) Uani 1 1 d . . . . .
C1 C 0.3430(19) 0.2865(10) 1.250000 0.0227(12) Uani 1 2 d S T P . .
H1 H 0.396803 0.302433 1.250000 0.027 Uiso 1 2 calc R U P . .
C2 C 0.3478(18) 0.2413(10) 1.250000 0.0227(12) Uani 1 2 d S T P . .
C3 C 0.2654(18) 0.2239(11) 1.250000 0.0227(12) Uani 1 2 d S T P . .
H3 H 0.263413 0.194338 1.250000 0.027 Uiso 1 2 calc R U P . .
C4 C 0.1893(19) 0.2843(10) 1.250000 0.0227(12) Uani 1 2 d S T P . .
H4 H 0.134038 0.299151 1.250000 0.027 Uiso 1 2 calc R U P . .
C5 C 1.0962(10) 0.3695(5) 0.563(3) 0.0075(2) Uani 1 1 d . . . . .
C6 C 0.9031(10) 0.3669(5) 0.550(3) 0.0075(2) Uani 1 1 d . . . . .
C7 C 0.7867(19) 0.2875(10) 0.250000 0.0227(12) Uani 1 2 d S T P . .
H7 H 0.848836 0.294330 0.250000 0.027 Uiso 1 2 calc R U P . .
C8 C 0.7548(18) 0.2445(11) 0.250000 0.0227(12) Uani 1 2 d S T P . .
C9 C 0.6632(18) 0.2374(10) 0.250000 0.0227(12) Uani 1 2 d S T P . .
H9 H 0.642581 0.209444 0.250000 0.027 Uiso 1 2 calc R U P . .
C10 C 0.6359(19) 0.3061(10) 0.250000 0.0227(12) Uani 1 2 d S T P . .
H10 H 0.593707 0.328338 0.250000 0.027 Uiso 1 2 calc R U P . .
C11 C 0.1652(19) 0.4637(10) 1.250000 0.0227(12) Uani 1 2 d S T P . .
H11 H 0.110726 0.448188 1.250000 0.027 Uiso 1 2 calc R U P . .
C12 C 0.1600(18) 0.5076(10) 1.250000 0.0227(12) Uani 1 2 d S T P . .
C13 C 0.2426(18) 0.5279(11) 1.250000 0.0227(12) Uani 1 2 d S T P . .
H13 H 0.243202 0.557491 1.250000 0.027 Uiso 1 2 calc R U P . .
C14 C 0.3172(19) 0.4664(10) 1.250000 0.0227(12) Uani 1 2 d S T P . .
H14 H 0.373383 0.452314 1.250000 0.027 Uiso 1 2 calc R U P . .
C15 C 0.7279(19) 0.4676(10) 0.250000 0.0227(12) Uani 1 2 d S T P . .
H15 H 0.665991 0.460261 0.250000 0.027 Uiso 1 2 calc R U P . .
C16 C 0.753(2) 0.5108(9) 0.250000 0.018(6) Uani 1 2 d S T P . .
C17 C 0.8420(18) 0.5194(10) 0.250000 0.0227(12) Uani 1 2 d S T P . .
H17 H 0.860236 0.547712 0.250000 0.027 Uiso 1 2 calc R U P . .
C18 C 0.8751(18) 0.4514(10) 0.250000 0.0227(12) Uani 1 2 d S T P . .
H18 H 0.918880 0.429879 0.250000 0.027 Uiso 1 2 calc R U P . .
C19 C 0.6112(10) 0.3876(5) 0.555(2) 0.0075(2) Uani 1 1 d . . . . .
C20 C 0.4209(10) 0.3795(6) 0.943(2) 0.0075(2) Uani 1 1 d . . . . .
O1 O 0.001821 0.237519 1.250000 0.066(19) Uiso 0.25 1 d S . P A -1
H1A H -0.004660 0.261563 1.293919 0.099 Uiso 0.25 1 calc R U P A -1
C21 C -0.000100 0.239249 1.064030 0.009(13) Uiso 0.25 1 d . . P A -1
H21A H -0.059175 0.230087 1.019291 0.013 Uiso 0.25 1 calc R U P A -1
H21B H 0.046652 0.221021 1.012888 0.013 Uiso 0.25 1 calc R U P A -1
H21C H 0.010811 0.267911 1.023263 0.013 Uiso 0.25 1 calc R U P A -1
O2 O 0.504640 0.511460 1.250000 0.055(16) Uiso 0.25 1 d S . P B -1
H2 H 0.504736 0.487596 1.297782 0.083 Uiso 0.25 1 calc R U P B -1
C22 C 0.503670 0.507970 1.054380 0.018(16) Uiso 0.25 1 d . . P B -1
H22A H 0.557010 0.521676 1.002571 0.026 Uiso 0.25 1 calc R U P B -1
H22B H 0.449348 0.521293 1.005006 0.026 Uiso 0.25 1 calc R U P B -1
H22C H 0.503975 0.478507 1.019210 0.026 Uiso 0.25 1 calc R U P B -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 C5 1.980(17) . ?
Pt1 C5 1.980(17) 6_557 ?
Pt1 C6 2.013(17) 6_557 ?
Pt1 C6 2.013(17) . ?
Pt2 C19 1.995(16) 6_557 ?
Pt2 C19 1.995(16) . ?
Pt2 C20 1.980(16) 6_557 ?
Pt2 C20 1.980(16) . ?
Fe1 N1 2.22(3) . ?
Fe1 N4 2.142(14) 1_456 ?
Fe1 N4 2.142(14) 6_457 ?
Fe1 N9 2.21(3) . ?
Fe1 N16 2.134(14) 6_558 ?
Fe1 N16 2.134(14) . ?
Fe2 N5 1.959(14) . ?
Fe2 N5 1.959(14) 6_556 ?
Fe2 N6 2.04(3) . ?
Fe2 N12 2.03(3) . ?
Fe2 N15 1.959(14) . ?
Fe2 N15 1.959(14) 6_556 ?
N1 C1 1.30(4) . ?
N1 C4 1.31(4) . ?
N2 C3 1.30(4) . ?
N2 C4 1.33(4) . ?
N3 H3A 0.90000(12) . ?
N3 H3A 0.90011(12) 6_558 ?
N3 H3B 0.90000(12) . ?
N3 H3B 0.90000(12) 6_558 ?
N3 C2 1.29(3) . ?
N4 C5 1.15(2) . ?
N5 C6 1.11(2) . ?
N6 C7 1.33(4) . ?
N6 C10 1.33(3) . ?
N7 C9 1.32(4) . ?
N7 C10 1.33(4) . ?
N8 H8A 0.90000(11) . ?
N8 H8A 0.89995(11) 6_556 ?
N8 H8B 0.90000(12) . ?
N8 H8B 0.90001(12) 6_556 ?
N8 C8 1.35(3) . ?
N9 C11 1.36(4) . ?
N9 C14 1.33(4) . ?
N10 C13 1.33(4) . ?
N10 C14 1.33(4) . ?
N11 H11A 0.90000(12) . ?
N11 H11B 0.90000(11) . ?
N11 C12 1.29(3) . ?
N12 C15 1.25(4) . ?
N12 C18 1.38(3) . ?
N13 C17 1.33(4) . ?
N13 C18 1.33(4) . ?
N14 H14A 0.90005(11) 6_556 ?
N14 H14A 0.90000(11) . ?
N14 H14B 0.90000(11) . ?
N14 H14B 0.89999(11) 6_556 ?
N14 C16 1.39(3) . ?
N15 C19 1.15(2) . ?
N16 C20 1.15(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.45(4) . ?
C2 C3 1.35(4) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.46(4) . ?
C8 C9 1.38(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.41(4) . ?
C12 C13 1.39(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.44(4) . ?
C16 C17 1.36(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
O1 H1A 0.8400 . ?
O1 C21 1.33374(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O2 H2 0.8400 . ?
O2 C22 1.40596(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

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
C5 Pt1 C5 85.4(10) . 6_557 ?
C5 Pt1 C6 92.0(6) 6_557 6_557 ?
C5 Pt1 C6 92.0(6) . . ?
C5 Pt1 C6 176.9(7) . 6_557 ?
C5 Pt1 C6 176.9(7) 6_557 . ?
C6 Pt1 C6 90.5(10) . 6_557 ?
C19 Pt2 C19 88.9(9) 6_557 . ?
C20 Pt2 C19 178.4(7) . . ?
C20 Pt2 C19 91.3(7) 6_557 . ?
C20 Pt2 C19 91.3(7) . 6_557 ?
C20 Pt2 C19 178.4(7) 6_557 6_557 ?
C20 Pt2 C20 88.5(9) . 6_557 ?
N4 Fe1 N1 90.0(6) 1_456 . ?
N4 Fe1 N1 90.0(6) 6_457 . ?
N4 Fe1 N4 87.5(7) 6_457 1_456 ?
N4 Fe1 N9 88.3(6) 1_456 . ?
N4 Fe1 N9 88.3(6) 6_457 . ?
N9 Fe1 N1 177.7(8) . . ?
N16 Fe1 N1 90.4(6) 6_558 . ?
N16 Fe1 N1 90.4(6) . . ?
N16 Fe1 N4 92.7(5) 6_558 1_456 ?
N16 Fe1 N4 92.7(5) . 6_457 ?
N16 Fe1 N4 179.6(6) 6_558 6_457 ?
N16 Fe1 N4 179.6(6) . 1_456 ?
N16 Fe1 N9 91.3(6) . . ?
N16 Fe1 N9 91.3(6) 6_558 . ?
N16 Fe1 N16 87.1(7) . 6_558 ?
N5 Fe2 N5 90.0(8) . 6_556 ?
N5 Fe2 N6 92.3(6) . . ?
N5 Fe2 N6 92.3(6) 6_556 . ?
N5 Fe2 N12 89.7(6) 6_556 . ?
N5 Fe2 N12 89.7(6) . . ?
N5 Fe2 N15 89.9(6) 6_556 6_556 ?
N5 Fe2 N15 89.9(6) . . ?
N5 Fe2 N15 179.4(7) 6_556 . ?
N5 Fe2 N15 179.4(7) . 6_556 ?
N12 Fe2 N6 177.2(10) . . ?
N15 Fe2 N6 88.3(6) . . ?
N15 Fe2 N6 88.3(6) 6_556 . ?
N15 Fe2 N12 89.7(7) . . ?
N15 Fe2 N12 89.7(7) 6_556 . ?
N15 Fe2 N15 90.3(8) . 6_556 ?
C1 N1 Fe1 120(2) . . ?
C1 N1 C4 122(3) . . ?
C4 N1 Fe1 118(2) . . ?
C3 N2 C4 117(3) . . ?
H3A N3 H3A 12.9(18) . 6_558 ?
H3A N3 H3B 112.885(19) . . ?
H3A N3 H3B 112.881(19) 6_558 6_558 ?
H3A N3 H3B 118.6(8) . 6_558 ?
H3B N3 H3A 118.6(8) . 6_558 ?
H3B N3 H3B 47.1(10) . 6_558 ?
C2 N3 H3A 119.2(14) . 6_558 ?
C2 N3 H3A 119.2(14) . . ?
C2 N3 H3B 119.2(12) . 6_558 ?
C2 N3 H3B 119.2(12) . . ?
C5 N4 Fe1 177.3(14) . 1_654 ?
C6 N5 Fe2 174.7(15) . . ?
C7 N6 Fe2 119.4(19) . . ?
C7 N6 C10 122(3) . . ?
C10 N6 Fe2 119(2) . . ?
C9 N7 C10 116(2) . . ?
H8A N8 H8A 52.6(9) . 6_556 ?
H8A N8 H8B 112.887(18) 6_556 6_556 ?
H8A N8 H8B 112.885(18) . . ?
H8A N8 H8B 133.2(6) . 6_556 ?
H8B N8 H8A 133.2(6) . 6_556 ?
H8B N8 H8B 39.0(10) . 6_556 ?
C8 N8 H8A 113.4(12) . . ?
C8 N8 H8A 113.4(12) . 6_556 ?
C8 N8 H8B 112.8(12) . 6_556 ?
C8 N8 H8B 112.8(12) . . ?
C11 N9 Fe1 125(2) . . ?
C14 N9 Fe1 120(2) . . ?
C14 N9 C11 115(3) . . ?
C13 N10 C14 117(3) . . ?
H11A N11 H11B 112.885(19) . . ?
C12 N11 H11A 127.1(14) . . ?
C12 N11 H11B 120.1(14) . . ?
C15 N12 Fe2 125(2) . . ?
C15 N12 C18 117(3) . . ?
C18 N12 Fe2 118(2) . . ?
C18 N13 C17 115(2) . . ?
H14A N14 H14A 40.6(9) . 6_556 ?
H14A N14 H14B 112.888(18) 6_556 6_556 ?
H14A N14 H14B 139.2(6) . 6_556 ?
H14A N14 H14B 112.885(19) . . ?
H14B N14 H14A 139.2(7) . 6_556 ?
H14B N14 H14B 64.0(8) . 6_556 ?
C16 N14 H14A 109.0(13) . . ?
C16 N14 H14A 109.0(13) . 6_556 ?
C16 N14 H14B 109.9(11) . 6_556 ?
C16 N14 H14B 109.9(11) . . ?
C19 N15 Fe2 172.5(15) . . ?
C20 N16 Fe1 175.8(14) . . ?
N1 C1 H1 119.9 . . ?
N1 C1 C2 120(3) . . ?
C2 C1 H1 119.9 . . ?
N3 C2 C1 120(2) . . ?
N3 C2 C3 128(3) . . ?
C3 C2 C1 112(3) . . ?
N2 C3 C2 127(3) . . ?
N2 C3 H3 116.3 . . ?
C2 C3 H3 116.3 . . ?
N1 C4 N2 121(3) . . ?
N1 C4 H4 119.4 . . ?
N2 C4 H4 119.4 . . ?
N4 C5 Pt1 178.1(16) . . ?
N5 C6 Pt1 176.1(16) . . ?
N6 C7 H7 122.4 . . ?
N6 C7 C8 115(3) . . ?
C8 C7 H7 122.4 . . ?
N8 C8 C7 118(2) . . ?
N8 C8 C9 123(3) . . ?
C9 C8 C7 119(3) . . ?
N7 C9 C8 123(3) . . ?
N7 C9 H9 118.4 . . ?
C8 C9 H9 118.4 . . ?
N6 C10 N7 126(3) . . ?
N6 C10 H10 117.2 . . ?
N7 C10 H10 117.2 . . ?
N9 C11 H11 118.5 . . ?
N9 C11 C12 123(3) . . ?
C12 C11 H11 118.5 . . ?
N11 C12 C11 123(2) . . ?
N11 C12 C13 122(3) . . ?
C13 C12 C11 115(3) . . ?
N10 C13 C12 123(3) . . ?
N10 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
N9 C14 N10 127(3) . . ?
N9 C14 H14 116.3 . . ?
N10 C14 H14 116.3 . . ?
N12 C15 H15 119.1 . . ?
N12 C15 C16 122(3) . . ?
C16 C15 H15 119.1 . . ?
N14 C16 C15 118(2) . . ?
C17 C16 N14 125(3) . . ?
C17 C16 C15 117(3) . . ?
N13 C17 C16 123(3) . . ?
N13 C17 H17 118.3 . . ?
C16 C17 H17 118.3 . . ?
N12 C18 H18 116.9 . . ?
N13 C18 N12 126(3) . . ?
N13 C18 H18 116.9 . . ?
N15 C19 Pt2 175.5(16) . . ?
N16 C20 Pt2 175.3(14) . . ?
C21 O1 H1A 109.5 . . ?
O1 C21 H21A 109.5 . . ?
O1 C21 H21B 109.5 . . ?
O1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 O2 H2 109.5 . . ?
O2 C22 H22A 109.5 . . ?
O2 C22 H22B 109.5 . . ?
O2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 180.0 . . . . ?
Fe1 N1 C4 N2 180.0 . . . . ?
Fe1 N9 C11 C12 180.0 . . . . ?
Fe1 N9 C14 N10 180.0 . . . . ?
Fe2 N6 C7 C8 180.0 . . . . ?
Fe2 N6 C10 N7 180.0 . . . . ?
Fe2 N12 C15 C16 180.0 . . . . ?
Fe2 N12 C18 N13 180.0 . . . . ?
N1 C1 C2 N3 180.0 . . . . ?
N1 C1 C2 C3 0.0 . . . . ?
N3 C2 C3 N2 180.0 . . . . ?
N6 C7 C8 N8 180.0 . . . . ?
N6 C7 C8 C9 0.0 . . . . ?
N8 C8 C9 N7 180.0 . . . . ?
N9 C11 C12 N11 180.0 . . . . ?
N9 C11 C12 C13 0.0 . . . . ?
N11 C12 C13 N10 180.0 . . . . ?
N12 C15 C16 N14 180.0 . . . . ?
N12 C15 C16 C17 0.0 . . . . ?
N14 C16 C17 N13 180.0 . . . . ?
C1 N1 C4 N2 0.0 . . . . ?
C1 C2 C3 N2 0.0 . . . . ?
C3 N2 C4 N1 0.0 . . . . ?
C4 N1 C1 C2 0.0 . . . . ?
C4 N2 C3 C2 0.0 . . . . ?
C7 N6 C10 N7 0.0 . . . . ?
C7 C8 C9 N7 0.0 . . . . ?
C9 N7 C10 N6 0.0 . . . . ?
C10 N6 C7 C8 0.0 . . . . ?
C10 N7 C9 C8 0.0 . . . . ?
C11 N9 C14 N10 0.0 . . . . ?
C11 C12 C13 N10 0.0 . . . . ?
C13 N10 C14 N9 0.0 . . . . ?
C14 N9 C11 C12 0.0 . . . . ?
C14 N10 C13 C12 0.0 . . . . ?
C15 N12 C18 N13 0.0 . . . . ?
C15 C16 C17 N13 0.0 . . . . ?
C17 N13 C18 N12 0.0 . . . . ?
C18 N12 C15 C16 0.0 . . . . ?
C18 N13 C17 C16 0.0 . . . . ?

_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 1.637
_oxdiff_exptl_absorpt_empirical_full_min 0.579
####################################################################### 
# 
# 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_mo_rt327_5apmdpt_260kdes_0ma
_database_code_depnum_ccdc_archive 'CCDC 2018381'
loop_
_audit_author_name
_audit_author_address
'Carlos Bartual-Murgui'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2020-07-22 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_mo_rt327_5apmdpt_260kdes_0ma 
;
PROBLEM: Check Calcd Resid. Dens.  1.04A   From Pt1             5.63 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration processes.
;
_vrf_PLAT342_mo_rt327_5apmdpt_260kdes_0ma 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.035 Ang.
RESPONSE: The crystal may be some twined or/and can be damaged during the dehydration process. Nevertheless, this has not represented a problem to obtain good quality  structural data. 
;
_vrf_PLAT972_mo_rt327_5apmdpt_260kdes_0ma 
;
PROBLEM: Check Calcd Resid. Dens.  1.92A   From C10            -3.08 eA-3
RESPONSE: The residual electronic density may be due to a strong absorption of the C and the deterioration of the crystal during the dehydration/SCO processes.
;
_vrf_PLAT972_mo_rt327_5apmdpt_260kdes_0ma_2 
;
PROBLEM: Check Calcd Resid. Dens.  1.72A   From C10            -2.65 eA-3
RESPONSE: The residual electronic density may be due to a strong absorption of the C and the deterioration of the crystal during the dehydration/SCO processes.
;
# Added during the CSD deposition process: Wednesday 22 July 2020 04:49 PM
# end Validation Reply Form

_audit_creation_date             2019-11-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C24 H20 Fe2 N20 Pt2)'
_chemical_formula_sum            'C12 H10 Fe N10 Pt'
_chemical_formula_weight         545.24
_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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   14.5857(6)
_cell_length_b                   7.3650(4)
_cell_length_c                   15.9543(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1713.87(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4331
_cell_measurement_temperature    260(2)
_cell_measurement_theta_max      27.64
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   0.466
_shelx_estimated_absorpt_T_min   0.294
_exptl_absorpt_coefficient_mu    9.016
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0983 before and 0.0636 after correction. The Ratio of minimum to maximum transmission is 0.7218. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.113
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14384
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.724
_diffrn_reflns_theta_min         2.553
_diffrn_ambient_temperature      259.97
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1596
_reflns_number_total             2164
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         7.441
_refine_diff_density_min         -3.285
_refine_diff_density_rms         0.292
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         2164
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.190
_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)+(0.0523P)²+43.7598P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1557
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Others
 Fixed Sof: H8A(0.5) H8B(0.5) H6A(0.5) H6B(0.5)
3.a Rotating group:
 N8(H8A,H8B), N6(H6A,H6B)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C8(H8), C1(H1), C3(H3), C4(H4)
;
_atom_sites_solution_hydrogens   mixed
_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 0.45856(4) 0.750000 0.76794(4) 0.0235(2) Uani 1 2 d S T P . .
Fe1 Fe 0.21095(15) 0.250000 0.70499(15) 0.0242(5) Uani 1 2 d S T P . .
N2 N 0.1970(10) 0.250000 0.8418(10) 0.036(4) Uani 1 2 d S T P . .
N1 N 0.2375(10) 0.250000 0.5699(10) 0.036(3) Uani 1 2 d S T P . .
N3 N 0.3136(7) 0.4556(15) 0.7212(7) 0.034(2) Uani 1 1 d . . . . .
N4 N 0.6061(7) 1.0463(14) 0.8032(7) 0.034(2) Uani 1 1 d . . . . .
N7 N 0.0984(17) 0.250000 0.9629(14) 0.074(7) Uani 1 2 d S T P . .
N8 N 0.335(2) 0.250000 1.0342(17) 0.107(11) Uani 1 2 d S T P . .
H8A H 0.358250 0.142840 1.035737 0.129 Uiso 0.5 1 d GR . . . .
H8B H 0.374520 0.325131 1.014577 0.129 Uiso 0.5 1 d GR . . . .
N5 N 0.1813(13) 0.250000 0.4299(12) 0.063(6) Uani 1 2 d S T P . .
N6 N 0.4298(13) 0.250000 0.4269(13) 0.084(9) Uani 1 2 d S T P . .
H6A H 0.465833 0.191369 0.461203 0.101 Uiso 0.5 1 d GR . . . .
H6B H 0.433403 0.197921 0.377793 0.101 Uiso 0.5 1 d GR . . . .
C5 C 0.2664(17) 0.250000 0.8943(14) 0.051(5) Uani 1 2 d S T P . .
H5 H 0.325205 0.250000 0.871749 0.061 Uiso 1 2 calc RS T P . .
C6 C 0.259(2) 0.250000 0.9806(16) 0.066(8) Uani 1 2 d S T P . .
C7 C 0.172(3) 0.250000 1.0129(15) 0.074(9) Uani 1 2 d S T P . .
H7 H 0.163953 0.250000 1.070780 0.089 Uiso 1 2 calc RS T P . .
C8 C 0.1117(18) 0.250000 0.8810(15) 0.058(6) Uani 1 2 d S T P . .
H8 H 0.060003 0.250000 0.846909 0.070 Uiso 1 2 calc RS T P . .
C1 C 0.3219(13) 0.250000 0.5394(12) 0.038(4) Uani 1 2 d S T P . .
H1 H 0.370672 0.250000 0.577030 0.045 Uiso 1 2 calc RS T P . .
C2 C 0.3412(12) 0.250000 0.4560(11) 0.034(4) Uani 1 2 d S T P . .
C3 C 0.2679(16) 0.250000 0.4022(14) 0.057(6) Uani 1 2 d S T P . .
H3 H 0.278653 0.250000 0.344750 0.068 Uiso 1 2 calc RS T P . .
C4 C 0.1708(15) 0.250000 0.5119(13) 0.048(5) Uani 1 2 d S T P . .
H4 H 0.110795 0.250000 0.531764 0.057 Uiso 1 2 calc RS T P . .
C9 C 0.3675(8) 0.5616(15) 0.7377(7) 0.026(2) Uani 1 1 d . . . . .
C10 C 0.5524(7) 0.9400(17) 0.7929(8) 0.029(2) 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 C9 1.980(11) 7_575 ?
Pt1 C9 1.980(11) . ?
Pt1 C10 1.997(12) 7_575 ?
Pt1 C10 1.997(12) . ?
Fe1 N2 2.191(17) . ?
Fe1 N1 2.189(16) . ?
Fe1 N3 2.145(10) 7_565 ?
Fe1 N3 2.145(10) . ?
Fe1 N4 2.147(10) 6_547 ?
Fe1 N4 2.147(10) 4_466 ?
N2 C5 1.31(3) . ?
N2 C8 1.39(3) . ?
N1 C1 1.33(2) . ?
N1 C4 1.34(3) . ?
N3 C9 1.139(15) . ?
N4 C10 1.120(15) . ?
N7 C7 1.34(4) . ?
N7 C8 1.32(3) . ?
N8 C6 1.40(3) . ?
N5 C3 1.34(3) . ?
N5 C4 1.32(3) . ?
N6 C2 1.37(2) . ?
C5 C6 1.38(3) . ?
C6 C7 1.37(4) . ?
C1 C2 1.36(2) . ?
C2 C3 1.37(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
C9 Pt1 C9 89.0(7) 7_575 . ?
C9 Pt1 C10 177.3(5) 7_575 7_575 ?
C9 Pt1 C10 91.0(4) 7_575 . ?
C9 Pt1 C10 91.0(4) . 7_575 ?
C9 Pt1 C10 177.3(5) . . ?
C10 Pt1 C10 88.9(6) . 7_575 ?
N1 Fe1 N2 175.1(6) . . ?
N3 Fe1 N2 86.8(4) 7_565 . ?
N3 Fe1 N2 86.8(4) . . ?
N3 Fe1 N1 89.7(4) 7_565 . ?
N3 Fe1 N1 89.7(4) . . ?
N3 Fe1 N3 89.8(6) 7_565 . ?
N3 Fe1 N4 90.6(4) 7_565 6_547 ?
N3 Fe1 N4 90.6(4) . 4_466 ?
N3 Fe1 N4 176.5(4) . 6_547 ?
N3 Fe1 N4 176.5(4) 7_565 4_466 ?
N4 Fe1 N2 89.7(4) 6_547 . ?
N4 Fe1 N2 89.7(4) 4_466 . ?
N4 Fe1 N1 93.8(4) 4_466 . ?
N4 Fe1 N1 93.8(4) 6_547 . ?
N4 Fe1 N4 88.7(6) 6_547 4_466 ?
C5 N2 Fe1 124.3(15) . . ?
C5 N2 C8 113.6(19) . . ?
C8 N2 Fe1 122.0(14) . . ?
C1 N1 Fe1 121.7(12) . . ?
C1 N1 C4 114.9(17) . . ?
C4 N1 Fe1 123.4(14) . . ?
C9 N3 Fe1 173.5(11) . . ?
C10 N4 Fe1 168.0(11) . 6_667 ?
C8 N7 C7 118(2) . . ?
C4 N5 C3 116.0(19) . . ?
N2 C5 C6 125(2) . . ?
C5 C6 N8 123(3) . . ?
C7 C6 N8 120(3) . . ?
C7 C6 C5 117(3) . . ?
N7 C7 C6 121(2) . . ?
N7 C8 N2 125(2) . . ?
N1 C1 C2 123.4(17) . . ?
C1 C2 N6 121.7(18) . . ?
C1 C2 C3 116.9(18) . . ?
C3 C2 N6 121.5(18) . . ?
N5 C3 C2 122(2) . . ?
N5 C4 N1 127(2) . . ?
N3 C9 Pt1 178.4(11) . . ?
N4 C10 Pt1 176.9(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rt235_fe5apympd_180k_0m
_database_code_depnum_ccdc_archive 'CCDC 2018392'
loop_
_audit_author_name
_audit_author_address
'Carlos Bartual-Murgui'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2020-09-17 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;
# publcif _publ_body_element loop end
_audit_creation_date             2020-09-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_publcif_funding_html            
;
;

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H10 Fe N10 Pd, H2 O'
_chemical_formula_sum            'C12 H12 Fe N10 O Pd'
_chemical_formula_weight         474.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   21.454(3)
_cell_length_b                   7.1986(8)
_cell_length_c                   14.7221(16)
_cell_angle_alpha                90
_cell_angle_beta                 131.494(3)
_cell_angle_gamma                90
_cell_volume                     1703.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3862
_cell_measurement_temperature    180.01
_cell_measurement_theta_max      29.59
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.910
_shelx_estimated_absorpt_T_min   0.699
_exptl_absorpt_coefficient_mu    1.932
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1086 before and 0.0724 after correction.
The Ratio of minimum to maximum transmission is 0.6865.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10741
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.971
_diffrn_reflns_theta_min         2.535
_diffrn_ambient_temperature      180.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1942
_reflns_number_total             2496
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.003
_refine_diff_density_min         -1.608
_refine_diff_density_rms         0.230
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2496
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0564
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0445P)²+42.1677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1593
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O1-H1b
 0.9 with sigma of 0.0001
 H8b_$1-N8
 0.9 with sigma of 0.0001
 N8-H8a
 0.9 with sigma of 0.0001
 O1-H1a
 0.9 with sigma of 0.0001
 H3b-N3
 0.9 with sigma of 0.0001
 N3-H3a
 0.9 with sigma of 0.0001
 H8a-H8b_$1
 1.5 with sigma of 0.0001
 H8a-O1_$2
 2.1 with sigma of 0.0001
 H1b-H1a
 1.45 with sigma of 0.0001
 H1b-N2
 2 with sigma of 0.0001
 H3b-H3a
 1.5 with sigma of 0.0001
3. Others
 Fixed Sof: O1(0.5) H1a(0.5) H1b(0.5) H3a(0.5) H3b(0.5) H8b(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C7(H7), C9(H9), C10(H10)
;
_atom_sites_solution_hydrogens   mixed
_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 0.51479(4) 0.500000 0.77095(6) 0.02099(19) Uani 1 2 d S T P . .
Fe1 Fe 0.500000 1.000000 1.000000 0.0193(3) Uani 1 4 d S T P . .
Fe2 Fe 0.500000 0.000000 0.500000 0.0196(3) Uani 1 4 d S T P . .
O1 O 0.22793(13) 1.1108(4) 1.01296(15) 0.079(4) Uiso 0.5 1 d D . P A -1
H1A H 0.2624(3) 1.2093(4) 1.0449(3) 0.119 Uiso 0.5 1 d D U P B -1
H1B H 0.21867(15) 1.0765(6) 0.94610(15) 0.119 Uiso 0.5 1 d D U P C -1
N1 N 0.3742(5) 1.000000 0.8817(7) 0.0268(15) Uani 1 2 d S T P . .
N2 N 0.25173(17) 1.000000 0.8525(2) 0.044(2) Uani 1 2 d DS T P . .
N3 N 0.19546(13) 1.000000 0.5612(2) 0.050(3) Uani 1 2 d DS T P . .
H3A H 0.22641(11) 0.981(2) 0.5410(2) 0.060 Uiso 0.5 1 d D U P . .
H3B H 0.14316(13) 0.9568(9) 0.5051(4) 0.060 Uiso 0.5 1 d D U P . .
N4 N 0.4999(3) 0.8076(7) 0.9067(4) 0.0238(10) Uani 1 1 d . . . . .
N5 N 0.5242(4) 0.2062(7) 0.6239(5) 0.0288(11) Uani 1 1 d . . . . .
N6 N 0.3696(5) 0.000000 0.4201(7) 0.0284(16) Uani 1 2 d S T P . .
N7 N 0.2710(6) 0.000000 0.4475(8) 0.045(2) Uani 1 2 d S T P . .
N8 N 0.16163(12) 0.000000 0.1272(2) 0.059(3) Uani 1 2 d DS T P . .
H8A H 0.18913(10) 0.000000 0.10048(15) 0.071 Uiso 1 2 d DS U P . .
H8B H 0.12546(14) -0.0949(3) 0.0973(3) 0.071 Uiso 0.5 1 d . U P . .
C1 C 0.3296(6) 1.000000 0.7633(8) 0.0285(18) Uani 1 2 d S T P . .
H1 H 0.356889 1.000000 0.732386 0.034 Uiso 1 2 calc R U P . .
C2 C 0.2415(7) 1.000000 0.6817(9) 0.036(2) Uani 1 2 d S T P . .
C3 C 0.2045(7) 1.000000 0.7332(10) 0.038(2) Uani 1 2 d S T P . .
H3 H 0.145606 1.000000 0.682033 0.046 Uiso 1 2 calc R U P . .
C4 C 0.3343(7) 1.000000 0.9227(10) 0.037(2) Uani 1 2 d S T P . .
H4 H 0.367113 1.000000 1.008049 0.044 Uiso 1 2 calc R U P . .
C5 C 0.5044(4) 0.6969(7) 0.8557(5) 0.0205(11) Uani 1 1 d . . . . .
C6 C 0.5224(4) 0.3088(8) 0.6813(5) 0.0222(11) Uani 1 1 d . . . . .
C7 C 0.3086(7) 0.000000 0.3025(9) 0.034(2) Uani 1 2 d S T P . .
H7 H 0.321339 0.000000 0.251853 0.041 Uiso 1 2 calc R U P . .
C8 C 0.2242(6) 0.000000 0.2483(9) 0.034(2) Uani 1 2 d S T P . .
C9 C 0.2099(7) 0.000000 0.3279(10) 0.040(2) Uani 1 2 d S T P . .
H9 H 0.154054 0.000000 0.295068 0.048 Uiso 1 2 calc R U P . .
C10 C 0.3491(7) 0.000000 0.4895(10) 0.041(2) Uani 1 2 d S T P . .
H10 H 0.393544 0.000000 0.574957 0.049 Uiso 1 2 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C5 1.997(5) 6_565 ?
Pd1 C5 1.997(5) . ?
Pd1 C6 1.987(6) 6_565 ?
Pd1 C6 1.987(6) . ?
Fe1 N1 2.022(8) 5_677 ?
Fe1 N1 2.022(8) . ?
Fe1 N4 1.950(5) 6_575 ?
Fe1 N4 1.950(5) 2_657 ?
Fe1 N4 1.950(5) . ?
Fe1 N4 1.950(5) 5_677 ?
Fe2 N5 2.132(5) 5_656 ?
Fe2 N5 2.132(5) . ?
Fe2 N5 2.132(5) 2_656 ?
Fe2 N5 2.132(5) 6 ?
Fe2 N6 2.203(8) 5_656 ?
Fe2 N6 2.203(8) . ?
O1 H1A 0.90000(15) . ?
O1 H1B 0.90000(14) . ?
N1 C1 1.321(11) . ?
N1 C4 1.335(12) . ?
N2 C3 1.324(11) . ?
N2 C4 1.335(11) . ?
N3 H3A 0.90003(18) 6_575 ?
N3 H3A 0.90000(16) . ?
N3 H3B 0.90000(15) . ?
N3 H3B 0.90003(14) 6_575 ?
N3 C2 1.342(10) . ?
N4 C5 1.141(7) . ?
N5 C6 1.142(8) . ?
N6 C7 1.307(12) . ?
N6 C10 1.352(13) . ?
N7 C9 1.327(14) . ?
N7 C10 1.349(14) . ?
N8 H8A 0.90000(13) . ?
N8 H8B 0.90000(13) 6 ?
N8 H8B 0.90000(13) . ?
N8 C8 1.345(10) . ?
C1 H1 0.9500 . ?
C1 C2 1.417(14) . ?
C2 C3 1.414(15) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.413(15) . ?
C8 C9 1.395(14) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 Pd1 C5 90.4(3) 6_565 . ?
C6 Pd1 C5 178.0(2) . . ?
C6 Pd1 C5 178.0(2) 6_565 6_565 ?
C6 Pd1 C5 90.9(2) 6_565 . ?
C6 Pd1 C5 90.9(2) . 6_565 ?
C6 Pd1 C6 87.6(3) 6_565 . ?
N1 Fe1 N1 180.0(4) 5_677 . ?
N4 Fe1 N1 89.1(2) 6_575 5_677 ?
N4 Fe1 N1 90.9(2) 5_677 5_677 ?
N4 Fe1 N1 90.9(2) . . ?
N4 Fe1 N1 89.1(2) 2_657 . ?
N4 Fe1 N1 90.9(2) 2_657 5_677 ?
N4 Fe1 N1 89.1(2) . 5_677 ?
N4 Fe1 N1 90.9(2) 6_575 . ?
N4 Fe1 N1 89.1(2) 5_677 . ?
N4 Fe1 N4 89.5(3) 5_677 6_575 ?
N4 Fe1 N4 180.0 6_575 2_657 ?
N4 Fe1 N4 90.5(3) . 6_575 ?
N4 Fe1 N4 90.5(3) 5_677 2_657 ?
N4 Fe1 N4 89.5(3) . 2_657 ?
N4 Fe1 N4 180.0(3) . 5_677 ?
N5 Fe2 N5 180.0 6 2_656 ?
N5 Fe2 N5 91.7(3) 5_656 6 ?
N5 Fe2 N5 88.3(3) 5_656 2_656 ?
N5 Fe2 N5 180.0 5_656 . ?
N5 Fe2 N5 88.3(3) 6 . ?
N5 Fe2 N5 91.7(3) 2_656 . ?
N5 Fe2 N6 87.7(2) 5_656 5_656 ?
N5 Fe2 N6 87.7(2) 2_656 5_656 ?
N5 Fe2 N6 87.7(2) 6 . ?
N5 Fe2 N6 92.3(2) 2_656 . ?
N5 Fe2 N6 87.7(2) . . ?
N5 Fe2 N6 92.3(2) . 5_656 ?
N5 Fe2 N6 92.3(2) 6 5_656 ?
N5 Fe2 N6 92.3(2) 5_656 . ?
N6 Fe2 N6 180.0 5_656 . ?
H1A O1 H1B 107.328(18) . . ?
C1 N1 Fe1 121.6(6) . . ?
C1 N1 C4 118.4(9) . . ?
C4 N1 Fe1 120.0(7) . . ?
C3 N2 C4 118.9(7) . . ?
H3A N3 H3A 17(2) . 6_575 ?
H3A N3 H3B 112.89(2) . . ?
H3A N3 H3B 119.6(8) . 6_575 ?
H3A N3 H3B 112.89(2) 6_575 6_575 ?
H3B N3 H3A 119.6(8) . 6_575 ?
H3B N3 H3B 40.5(9) . 6_575 ?
C2 N3 H3A 112.3(5) . . ?
C2 N3 H3A 112.3(5) . 6_575 ?
C2 N3 H3B 126.2(6) . 6_575 ?
C2 N3 H3B 126.2(6) . . ?
C5 N4 Fe1 176.2(5) . . ?
C6 N5 Fe2 167.1(5) . . ?
C7 N6 Fe2 120.7(7) . . ?
C7 N6 C10 117.3(9) . . ?
C10 N6 Fe2 122.0(7) . . ?
C9 N7 C10 116.3(9) . . ?
H8A N8 H8B 112.89(2) . 6 ?
H8A N8 H8B 112.89(2) . . ?
H8B N8 H8B 98.8(5) . 6 ?
C8 N8 H8A 102.2(5) . . ?
C8 N8 H8B 115.4(3) . 6 ?
C8 N8 H8B 115.4(3) . . ?
N1 C1 H1 119.6 . . ?
N1 C1 C2 120.8(9) . . ?
C2 C1 H1 119.6 . . ?
N3 C2 C1 121.3(9) . . ?
N3 C2 C3 121.7(9) . . ?
C3 C2 C1 116.9(9) . . ?
N2 C3 C2 120.2(9) . . ?
N2 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
N1 C4 N2 124.8(9) . . ?
N1 C4 H4 117.6 . . ?
N2 C4 H4 117.6 . . ?
N4 C5 Pd1 178.4(6) . . ?
N5 C6 Pd1 175.8(5) . . ?
N6 C7 H7 118.9 . . ?
N6 C7 C8 122.2(9) . . ?
C8 C7 H7 118.9 . . ?
N8 C8 C7 122.0(8) . . ?
N8 C8 C9 122.1(9) . . ?
C9 C8 C7 115.9(9) . . ?
N7 C9 C8 122.8(10) . . ?
N7 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
N6 C10 H10 117.3 . . ?
N7 C10 N6 125.5(10) . . ?
N7 C10 H10 117.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 180.000(5) . . . . ?
Fe1 N1 C4 N2 180.000(3) . . . . ?
Fe2 N6 C7 C8 180.000(2) . . . . ?
Fe2 N6 C10 N7 180.000(3) . . . . ?
N1 C1 C2 N3 180.000(5) . . . . ?
N1 C1 C2 C3 0.000(7) . . . . ?
N3 C2 C3 N2 180.000(3) . . . . ?
N6 C7 C8 N8 180.000(3) . . . . ?
N6 C7 C8 C9 0.000(3) . . . . ?
N8 C8 C9 N7 180.000(3) . . . . ?
C1 N1 C4 N2 0.000(8) . . . . ?
C1 C2 C3 N2 0.000(5) . . . . ?
C3 N2 C4 N1 0.000(8) . . . . ?
C4 N1 C1 C2 0.000(7) . . . . ?
C4 N2 C3 C2 0.000(6) . . . . ?
C7 N6 C10 N7 0.000(5) . . . . ?
C7 C8 C9 N7 0.000(3) . . . . ?
C9 N7 C10 N6 0.000(5) . . . . ?
C10 N6 C7 C8 0.000(3) . . . . ?
C10 N7 C9 C8 0.000(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rt312_nh2pympdmeoh_100k
_database_code_depnum_ccdc_archive 'CCDC 2018388'
loop_
_audit_author_name
_audit_author_address
'Carlos Bartual-Murgui'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2020-09-17 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_rt312_nh2pympdmeoh_100k 
;
PROBLEM: Check Calcd Resid. Dens.  1.00A   From Pd2             5.48 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pd metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT971_rt312_nh2pympdmeoh_100k_2 
;
PROBLEM: Check Calcd Resid. Dens.  0.65A   From Pd1             4.48 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pd metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT972_rt312_nh2pympdmeoh_100k 
;
PROBLEM: Check Calcd Resid. Dens.  1.34A   From Pd2            -3.67 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pd metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT973_rt312_nh2pympdmeoh_100k 
;
PROBLEM: Check Calcd Positive Resid. Density on       Fe1       3.92 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Fe metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT973_rt312_nh2pympdmeoh_100k_2 
;
PROBLEM: Check Calcd Positive Resid. Density on       Pd2       3.21 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pd metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT973_rt312_nh2pympdmeoh_100k_3 
;
PROBLEM: Check Calcd Positive Resid. Density on       Fe2       3.14 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Fe metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT097_rt312_nh2pympdmeoh_100k 
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       5.52 eA-3
RESPONSE: The crystal may be damaged during the dehydration process. Nevertheless, this has not represented a problem to obtain good quality  structural data. 
;
_vrf_PLAT342_rt312_nh2pympdmeoh_100k 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.025 Ang.
RESPONSE: The crystal may be damaged during the dehydration process. Nevertheless, this has not represented a problem to obtain good quality  structural data. 
;
_vrf_PLAT910_rt312_nh2pympdmeoh_100k 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note
RESPONSE: The unit cell is relatively large and Mo radiation was used.  Therefore several reflections were probably stopped by the beam stop.  Nevertheless, this has not represented a problem to obtain good quality  structural data.
;
_vrf_PLAT971_rt312_nh2pympdmeoh_100k_3 
;
PROBLEM: Check Calcd Resid. Dens.  1.26A   From Pd1             2.54 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pd metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT971_rt312_nh2pympdmeoh_100k_4 
;
PROBLEM: Check Calcd Resid. Dens.  0.98A   From Pd1             2.53 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pd metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT972_rt312_nh2pympdmeoh_100k_2 
;
PROBLEM: Check Calcd Resid. Dens.  1.28A   From Pd1            -3.44 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pd metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT972_rt312_nh2pympdmeoh_100k_3 
;
PROBLEM: Check Calcd Resid. Dens.  0.13A   From N3             -3.41 eA-3
RESPONSE: The residual electronic density may be due to the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT972_rt312_nh2pympdmeoh_100k_4 
;
PROBLEM: Check Calcd Resid. Dens.  0.63A   From Pd2            -3.21 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pd metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT972_rt312_nh2pympdmeoh_100k_5 
;
PROBLEM: Check Calcd Resid. Dens.  0.12A   From N11            -2.78 eA-3
RESPONSE: The residual electronic density may be due to the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT972_rt312_nh2pympdmeoh_100k_6 
;
PROBLEM: Check Calcd Resid. Dens.  0.07A   From N2             -2.54 eA-3
RESPONSE: The residual electronic density may be due to the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
# Added during the CSD deposition process: Thursday 17 September 2020 12:29 PM
# end Validation Reply Form

_audit_creation_date             2020-09-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H10 Fe N10 Pd, 0.5(C H4 O)'
_chemical_formula_sum            'C12.50 H12 Fe N10 O0.50 Pd'
_chemical_formula_weight         472.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, z'

_cell_length_a                   14.9105(14)
_cell_length_b                   32.0213(19)
_cell_length_c                   7.1610(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3419.0(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1130
_cell_measurement_temperature    100.00(14)
_cell_measurement_theta_max      26.3910
_cell_measurement_theta_min      4.0460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.922
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light orange'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0759
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            8760
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.807
_diffrn_reflns_theta_min         3.333
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00  40.00   1.00   25.00    --   15.83 -38.00   0.00   85
  2  ω     30.00  80.00   1.00   25.00    --   15.83  19.00-150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0085941000
_diffrn_orient_matrix_UB_12      0.0162671000
_diffrn_orient_matrix_UB_13      0.0647607000
_diffrn_orient_matrix_UB_21      -0.0434155000
_diffrn_orient_matrix_UB_22      0.0027233000
_diffrn_orient_matrix_UB_23      -0.0388021000
_diffrn_orient_matrix_UB_31      -0.0175117000
_diffrn_orient_matrix_UB_32      -0.0147696000
_diffrn_orient_matrix_UB_33      0.0641131000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2486
_reflns_number_total             3757
_reflns_odcompleteness_completeness 99.43
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         5.519
_refine_diff_density_min         -3.618
_refine_diff_density_rms         0.332
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         3757
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1465
_refine_ls_R_factor_gt           0.1088
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0809P)²+178.4426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2488
_refine_ls_wR_factor_ref         0.2765
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All N(H,H) groups, All O(H) groups
2. Restrained distances
 O2-C22
 1.4 with sigma of 0.02
 H3A-N3
 0.9 with sigma of 0.0001
 N3-H3B
 0.9 with sigma of 0.0001
 H8B_$1-N8_$1
 0.9 with sigma of 0.0001
 N8_$1-H8A_$1
 0.9 with sigma of 0.0001
 H14A_$2-N14_$2
 0.9 with sigma of 0.0001
 H14B_$2-N14_$2
 0.9 with sigma of 0.0001
 N11_$3-H11A_$3
 0.9 with sigma of 0.0001
 H11B_$3-N11_$3
 0.9 with sigma of 0.0001
 H3A-H3B
 1.5 with sigma of 0.0001
 H8B_$1-H8A_$1
 1.5 with sigma of 0.0001
 H14B_$2-H14A_$2
 1.5 with sigma of 0.0001
 H8A_$3-O1_$4
 2.2 with sigma of 0.0001
 H11A_$3-H11B_$3
 1.5 with sigma of 0.0001
3. Uiso/Uaniso restraints and constraints
Uanis(N3) = Uanis(C2) = Uanis(C3) = Uanis(N2) = Uanis(C4) = Uanis(N1) =
Uanis(C1) = Uanis(Fe1) = Uanis(N9) = Uanis(C14) = Uanis(N10) = Uanis(C13) =
Uanis(C12) = Uanis(C11) = Uanis(N11)
Uanis(C9) = Uanis(N7) = Uanis(C10) = Uanis(N6) = Uanis(C7) = Uanis(C8) =
Uanis(N8) = Uanis(N12) = Uanis(C15) = Uanis(C16) = Uanis(C17) = Uanis(N13) =
Uanis(C18) = Uanis(N14)
Uanis(N4) = Uanis(C5) = Uanis(Pd1) = Uanis(C6) = Uanis(N5) = Uanis(Fe2) =
Uanis(N15) = Uanis(C19) = Uanis(Pd2) = Uanis(N16) = Uanis(C20)
Uiso(O2) = Uiso(C22)
Uiso(O1) = Uiso(C21)
4. Others
 Fixed Sof: H8A(0.5) H14A(0.5) O1(0.25) H1A(0.25) C21(0.25) H21A(0.25)
 H21B(0.25) H21C(0.25) O2(0.25) H2(0.25) C22(0.25) H22A(0.25) H22B(0.25)
 H22C(0.25)
 Fixed X: O1(0.504549) C21(0.499149)
 Fixed Y: O1(0.232679) C21(0.239669)
 Fixed Z: O1(1.25) C21(1.056419)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C7(H7), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18)
5.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
5.c Idealised tetrahedral OH refined as rotating group:
 O1(H1A), O2(H2)
;
_atom_sites_solution_hydrogens   mixed
_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 0.49849(8) 0.36641(4) 0.750000 0.0075(3) Uani 1 2 d S T P . .
Pd2 Pd 0.01531(7) 0.38519(4) -0.250000 0.0075(3) Uani 1 2 d S T P . .
Fe1 Fe 0.75738(15) 0.37430(8) 1.250000 0.0099(5) Uani 1 2 d S T P . .
Fe2 Fe 0.25701(14) 0.37738(7) 0.250000 0.0075(3) Uani 1 2 d S T P . .
N1 N 0.7671(9) 0.3063(4) 1.250000 0.0099(5) Uani 1 2 d S T P . .
N2 N 0.6893(8) 0.2414(4) 1.250000 0.0099(5) Uani 1 2 d S T P . .
N3 N 0.92736(18) 0.22251(7) 1.250000 0.0099(5) Uani 1 2 d DS T P . .
H3A H 0.9309(3) 0.19445(6) 1.250000 0.015 Uiso 1 2 d DS U P . .
H3B H 0.9815(2) 0.23492(10) 1.250000 0.015 Uiso 1 2 d DS U P . .
N4 N 0.6544(6) 0.3716(3) 1.0436(13) 0.0075(3) Uani 1 1 d . . . . .
N5 N 0.3489(6) 0.3692(3) 0.4426(13) 0.0075(3) Uani 1 1 d . . . . .
N6 N 0.2232(11) 0.3161(5) 0.250000 0.0230(11) Uani 1 2 d S T P . .
N7 N 0.1054(11) 0.2669(5) 0.250000 0.0230(11) Uani 1 2 d S T P . .
N8 N 0.31901(18) 0.21415(8) 0.250000 0.0230(11) Uani 1 2 d S T P . .
H8A H 0.36918(10) 0.20985(14) 0.3172(5) 0.034 Uiso 0.5 1 d . U P . .
H8B H 0.28199(17) 0.19194(11) 0.250000 0.034 Uiso 1 2 d S U P . .
N9 N 0.7441(9) 0.4431(4) 1.250000 0.0099(5) Uani 1 2 d S T P . .
N10 N 0.8200(9) 0.5081(4) 1.250000 0.0099(5) Uani 1 2 d S T P . .
N11 N 0.58372(18) 0.52785(7) 1.250000 0.0099(5) Uani 1 2 d S T P . .
H11A H 0.5313(2) 0.51391(10) 1.250000 0.015 Uiso 1 2 d S U P . .
H11B H 0.5765(4) 0.55575(6) 1.250000 0.015 Uiso 1 2 d S U P . .
N12 N 0.2867(11) 0.4394(5) 0.250000 0.0230(11) Uani 1 2 d S T P . .
N13 N 0.4047(11) 0.4903(5) 0.250000 0.0230(11) Uani 1 2 d S T P . .
N14 N 0.18719(14) 0.54151(11) 0.250000 0.0230(11) Uani 1 2 d S T P . .
H14A H 0.2098(2) 0.56318(11) 0.3148(8) 0.034 Uiso 0.5 1 d . U P . .
H14B H 0.12684(15) 0.54097(17) 0.250000 0.034 Uiso 1 2 d S U P . .
N15 N 0.1663(6) 0.3867(3) 0.0558(13) 0.0075(3) Uani 1 1 d . . . . .
N16 N -0.1386(6) 0.3773(3) -0.5462(13) 0.0075(3) Uani 1 1 d . . . . .
C1 C 0.8434(10) 0.2853(5) 1.250000 0.0099(5) Uani 1 2 d S T P . .
H1 H 0.896669 0.300366 1.250000 0.012 Uiso 1 2 calc R U P . .
C2 C 0.8488(10) 0.2409(5) 1.250000 0.0099(5) Uani 1 2 d S T P . .
C3 C 0.7645(10) 0.2224(5) 1.250000 0.0099(5) Uani 1 2 d S T P . .
H3 H 0.762766 0.193358 1.250000 0.012 Uiso 1 2 calc R U P . .
C4 C 0.6915(10) 0.2838(5) 1.250000 0.0099(5) Uani 1 2 d S T P . .
H4 H 0.637161 0.297986 1.250000 0.012 Uiso 1 2 calc R U P . .
C5 C 0.5959(7) 0.3692(3) 0.9400(16) 0.0075(3) Uani 1 1 d . . . . .
C6 C 0.4034(7) 0.3667(3) 0.5540(16) 0.0075(3) Uani 1 1 d . . . . .
C7 C 0.2845(13) 0.2866(6) 0.250000 0.0230(11) Uani 1 2 d S T P . .
H7 H 0.344992 0.293702 0.250000 0.028 Uiso 1 2 calc R U P . .
C8 C 0.2588(12) 0.2448(6) 0.250000 0.0230(11) Uani 1 2 d S T P . .
C9 C 0.1659(13) 0.2372(6) 0.250000 0.0230(11) Uani 1 2 d S T P . .
H9 H 0.146351 0.209648 0.250000 0.028 Uiso 1 2 calc R U P . .
C10 C 0.1351(13) 0.3058(6) 0.250000 0.0230(11) Uani 1 2 d S T P . .
H10 H 0.093199 0.327293 0.250000 0.028 Uiso 1 2 calc R U P . .
C11 C 0.6670(11) 0.4645(5) 1.250000 0.0099(5) Uani 1 2 d S T P . .
H11 H 0.613894 0.449210 1.250000 0.012 Uiso 1 2 calc R U P . .
C12 C 0.6604(10) 0.5081(5) 1.250000 0.0099(5) Uani 1 2 d S T P . .
C13 C 0.7458(10) 0.5281(5) 1.250000 0.0099(5) Uani 1 2 d S T P . .
H13 H 0.747638 0.557093 1.250000 0.012 Uiso 1 2 calc R U P . .
C14 C 0.8192(10) 0.4660(5) 1.250000 0.0099(5) Uani 1 2 d S T P . .
H14 H 0.873950 0.452136 1.250000 0.012 Uiso 1 2 calc R U P . .
C15 C 0.2236(14) 0.4679(6) 0.250000 0.0230(11) Uani 1 2 d S T P . .
H15 H 0.163448 0.460289 0.250000 0.028 Uiso 1 2 calc R U P . .
C16 C 0.2489(13) 0.5105(6) 0.250000 0.0230(11) Uani 1 2 d S T P . .
C17 C 0.3410(13) 0.5185(6) 0.250000 0.0230(11) Uani 1 2 d S T P . .
H17 H 0.358722 0.546311 0.250000 0.028 Uiso 1 2 calc R U P . .
C18 C 0.3710(13) 0.4514(6) 0.250000 0.0230(11) Uani 1 2 d S T P . .
H18 H 0.413188 0.429957 0.250000 0.028 Uiso 1 2 calc R U P . .
C19 C 0.1110(7) 0.3876(3) -0.0539(15) 0.0075(3) Uani 1 1 d . . . . .
C20 C -0.0794(7) 0.3803(3) -0.4419(15) 0.0075(3) Uani 1 1 d . . . . .
O1 O 0.504549 0.232679 1.250000 0.034(6) Uiso 0.25 1 d S . P A -1
H1A H 0.489748 0.253943 1.305869 0.050 Uiso 0.25 1 calc R U P A -1
C21 C 0.499149 0.239669 1.056419 0.034(6) Uiso 0.25 1 d . . P A -1
H21A H 0.544001 0.223332 0.993861 0.050 Uiso 0.25 1 calc R U P A -1
H21B H 0.508968 0.268743 1.030883 0.050 Uiso 0.25 1 calc R U P A -1
H21C H 0.440793 0.231703 1.012386 0.050 Uiso 0.25 1 calc R U P A -1
O2 O 1.002(2) 0.5163(10) 1.209(4) 0.020(7) Uiso 0.25 1 d D . P B -1
H2 H 1.004833 0.493214 1.159756 0.031 Uiso 0.25 1 calc R U P B -1
C22 C 1.004(4) 0.5116(16) 1.407(4) 0.020(7) Uiso 0.25 1 d D . P B -1
H22A H 0.998872 0.482536 1.438380 0.031 Uiso 0.25 1 calc R U P B -1
H22B H 0.955250 0.526777 1.461612 0.031 Uiso 0.25 1 calc R U P B -1
H22C H 1.059877 0.522255 1.454064 0.031 Uiso 0.25 1 calc R U P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C5 1.993(11) . ?
Pd1 C5 1.993(11) 6_557 ?
Pd1 C6 1.995(11) 6_557 ?
Pd1 C6 1.995(11) . ?
Pd2 C19 2.003(11) . ?
Pd2 C19 2.003(11) 6 ?
Pd2 C20 1.977(11) 6 ?
Pd2 C20 1.977(11) . ?
Fe1 N1 2.181(14) . ?
Fe1 N4 2.133(9) . ?
Fe1 N4 2.133(9) 6_558 ?
Fe1 N9 2.213(14) . ?
Fe1 N16 2.132(9) 6_656 ?
Fe1 N16 2.132(9) 1_657 ?
Fe2 N5 1.961(9) . ?
Fe2 N5 1.961(9) 6_556 ?
Fe2 N6 2.027(16) . ?
Fe2 N12 2.034(16) . ?
Fe2 N15 1.962(9) 6_556 ?
Fe2 N15 1.962(9) . ?
N1 C1 1.32(2) . ?
N1 C4 1.34(2) . ?
N2 C3 1.28(2) . ?
N2 C4 1.36(2) . ?
N3 H3A 0.90000(11) . ?
N3 H3B 0.90000(12) . ?
N3 C2 1.312(16) . ?
N4 C5 1.147(14) . ?
N5 C6 1.142(14) . ?
N6 C7 1.31(2) . ?
N6 C10 1.35(2) . ?
N7 C9 1.31(2) . ?
N7 C10 1.32(2) . ?
N8 H8A 0.90000(12) 6_556 ?
N8 H8A 0.90000(12) . ?
N8 H8B 0.90000(11) . ?
N8 C8 1.33(2) . ?
N9 C11 1.34(2) . ?
N9 C14 1.34(2) . ?
N10 C13 1.28(2) . ?
N10 C14 1.35(2) . ?
N11 H11A 0.90000(12) . ?
N11 H11B 0.90000(11) . ?
N11 C12 1.306(16) . ?
N12 C15 1.31(3) . ?
N12 C18 1.31(2) . ?
N13 C17 1.31(3) . ?
N13 C18 1.34(2) . ?
N14 H14A 0.89997(11) 6_556 ?
N14 H14A 0.90000(11) . ?
N14 H14B 0.90000(13) . ?
N14 C16 1.35(2) . ?
N15 C19 1.140(14) . ?
N16 C20 1.160(14) . ?
C1 H1 0.9300 . ?
C1 C2 1.42(2) . ?
C2 C3 1.39(2) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.39(3) . ?
C8 C9 1.41(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.40(2) . ?
C12 C13 1.42(2) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.42(3) . ?
C16 C17 1.40(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
O1 H1A 0.8200 . ?
O1 C21 1.40649(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
O2 H2 0.8200 . ?
O2 C22 1.42(2) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

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
C5 Pd1 C5 86.1(6) . 6_557 ?
C5 Pd1 C6 176.8(4) 6_557 6_557 ?
C5 Pd1 C6 176.8(4) . . ?
C5 Pd1 C6 92.2(4) . 6_557 ?
C5 Pd1 C6 92.2(4) 6_557 . ?
C6 Pd1 C6 89.4(6) . 6_557 ?
C19 Pd2 C19 89.0(6) . 6 ?
C20 Pd2 C19 91.4(4) 6 . ?
C20 Pd2 C19 177.7(4) 6 6 ?
C20 Pd2 C19 177.7(4) . . ?
C20 Pd2 C19 91.4(4) . 6 ?
C20 Pd2 C20 88.1(6) . 6 ?
N1 Fe1 N9 178.7(5) . . ?
N4 Fe1 N1 90.4(4) 6_558 . ?
N4 Fe1 N1 90.4(4) . . ?
N4 Fe1 N4 87.8(5) . 6_558 ?
N4 Fe1 N9 88.6(3) . . ?
N4 Fe1 N9 88.6(3) 6_558 . ?
N16 Fe1 N1 89.8(4) 1_657 . ?
N16 Fe1 N1 89.8(4) 6_656 . ?
N16 Fe1 N4 92.9(3) 1_657 6_558 ?
N16 Fe1 N4 179.3(4) 6_656 6_558 ?
N16 Fe1 N4 179.3(4) 1_657 . ?
N16 Fe1 N4 92.9(3) 6_656 . ?
N16 Fe1 N9 91.2(4) 6_656 . ?
N16 Fe1 N9 91.2(4) 1_657 . ?
N16 Fe1 N16 86.4(5) 1_657 6_656 ?
N5 Fe2 N5 89.4(5) . 6_556 ?
N5 Fe2 N6 92.5(4) 6_556 . ?
N5 Fe2 N6 92.5(4) . . ?
N5 Fe2 N12 88.7(4) . . ?
N5 Fe2 N12 88.7(4) 6_556 . ?
N5 Fe2 N15 178.8(4) . . ?
N5 Fe2 N15 90.2(4) 6_556 . ?
N5 Fe2 N15 90.2(4) . 6_556 ?
N5 Fe2 N15 178.8(4) 6_556 6_556 ?
N6 Fe2 N12 178.2(7) . . ?
N15 Fe2 N6 88.6(4) 6_556 . ?
N15 Fe2 N6 88.6(4) . . ?
N15 Fe2 N12 90.1(4) . . ?
N15 Fe2 N12 90.1(4) 6_556 . ?
N15 Fe2 N15 90.3(5) . 6_556 ?
C1 N1 Fe1 124.5(11) . . ?
C1 N1 C4 116.6(14) . . ?
C4 N1 Fe1 118.9(11) . . ?
C3 N2 C4 117.2(14) . . ?
H3A N3 H3B 112.885(18) . . ?
C2 N3 H3A 120.1(7) . . ?
C2 N3 H3B 127.1(7) . . ?
C5 N4 Fe1 176.2(9) . . ?
C6 N5 Fe2 176.4(9) . . ?
C7 N6 Fe2 121.5(13) . . ?
C7 N6 C10 120.0(17) . . ?
C10 N6 Fe2 118.4(13) . . ?
C9 N7 C10 116.9(17) . . ?
H8A N8 H8A 64.6(5) . 6_556 ?
H8A N8 H8B 112.885(19) . . ?
H8B N8 H8A 112.885(19) . 6_556 ?
C8 N8 H8A 132.4(6) . . ?
C8 N8 H8A 132.4(6) . 6_556 ?
C8 N8 H8B 99.7(8) . . ?
C11 N9 Fe1 125.8(11) . . ?
C11 N9 C14 116.1(14) . . ?
C14 N9 Fe1 118.1(11) . . ?
C13 N10 C14 119.6(14) . . ?
H11A N11 H11B 112.885(18) . . ?
C12 N11 H11A 121.4(8) . . ?
C12 N11 H11B 125.7(8) . . ?
C15 N12 Fe2 121.6(13) . . ?
C15 N12 C18 118.9(17) . . ?
C18 N12 Fe2 119.6(14) . . ?
C17 N13 C18 111.6(17) . . ?
H14A N14 H14A 62.0(8) . 6_556 ?
H14A N14 H14B 112.886(18) . . ?
H14B N14 H14A 112.885(18) . 6_556 ?
C16 N14 H14A 108.1(7) . 6_556 ?
C16 N14 H14A 108.1(7) . . ?
C16 N14 H14B 131.8(9) . . ?
C19 N15 Fe2 172.5(9) . . ?
C20 N16 Fe1 176.2(9) . 1_453 ?
N1 C1 H1 118.0 . . ?
N1 C1 C2 123.9(15) . . ?
C2 C1 H1 118.0 . . ?
N3 C2 C1 120.0(13) . . ?
N3 C2 C3 127.9(14) . . ?
C3 C2 C1 112.0(14) . . ?
N2 C3 C2 126.1(16) . . ?
N2 C3 H3 116.9 . . ?
C2 C3 H3 116.9 . . ?
N1 C4 N2 124.1(15) . . ?
N1 C4 H4 118.0 . . ?
N2 C4 H4 118.0 . . ?
N4 C5 Pd1 177.0(10) . . ?
N5 C6 Pd1 176.1(9) . . ?
N6 C7 H7 120.0 . . ?
N6 C7 C8 120.0(18) . . ?
C8 C7 H7 120.0 . . ?
N8 C8 C7 121.6(16) . . ?
N8 C8 C9 122.6(16) . . ?
C7 C8 C9 115.8(18) . . ?
N7 C9 C8 123.7(17) . . ?
N7 C9 H9 118.2 . . ?
C8 C9 H9 118.2 . . ?
N6 C10 H10 118.2 . . ?
N7 C10 N6 123.7(19) . . ?
N7 C10 H10 118.2 . . ?
N9 C11 H11 117.6 . . ?
N9 C11 C12 124.7(15) . . ?
C12 C11 H11 117.6 . . ?
N11 C12 C11 122.9(13) . . ?
N11 C12 C13 124.4(14) . . ?
C11 C12 C13 112.6(15) . . ?
N10 C13 C12 123.3(16) . . ?
N10 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
N9 C14 N10 123.7(15) . . ?
N9 C14 H14 118.1 . . ?
N10 C14 H14 118.1 . . ?
N12 C15 H15 120.6 . . ?
N12 C15 C16 118.7(18) . . ?
C16 C15 H15 120.6 . . ?
N14 C16 C15 121.7(16) . . ?
N14 C16 C17 122.4(16) . . ?
C17 C16 C15 115.9(18) . . ?
N13 C17 C16 126.0(18) . . ?
N13 C17 H17 117.0 . . ?
C16 C17 H17 117.0 . . ?
N12 C18 N13 128.9(19) . . ?
N12 C18 H18 115.5 . . ?
N13 C18 H18 115.5 . . ?
N15 C19 Pd2 176.1(10) . . ?
N16 C20 Pd2 176.0(10) . . ?
C21 O1 H1A 109.5 . . ?
O1 C21 H21A 109.5 . . ?
O1 C21 H21B 109.5 . . ?
O1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 O2 H2 109.5 . . ?
O2 C22 H22A 109.5 . . ?
O2 C22 H22B 109.5 . . ?
O2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 180.0 . . . . ?
Fe1 N1 C4 N2 180.0 . . . . ?
Fe1 N9 C11 C12 180.0 . . . . ?
Fe1 N9 C14 N10 180.0 . . . . ?
Fe2 N6 C7 C8 180.0 . . . . ?
Fe2 N6 C10 N7 180.0 . . . . ?
Fe2 N12 C15 C16 180.0 . . . . ?
Fe2 N12 C18 N13 180.0 . . . . ?
N1 C1 C2 N3 180.0 . . . . ?
N1 C1 C2 C3 0.0 . . . . ?
N3 C2 C3 N2 180.0 . . . . ?
N6 C7 C8 N8 180.0 . . . . ?
N6 C7 C8 C9 0.0 . . . . ?
N8 C8 C9 N7 180.0 . . . . ?
N9 C11 C12 N11 180.0 . . . . ?
N9 C11 C12 C13 0.0 . . . . ?
N11 C12 C13 N10 180.0 . . . . ?
N12 C15 C16 N14 180.0 . . . . ?
N12 C15 C16 C17 0.0 . . . . ?
N14 C16 C17 N13 180.0 . . . . ?
C1 N1 C4 N2 0.0 . . . . ?
C1 C2 C3 N2 0.0 . . . . ?
C3 N2 C4 N1 0.0 . . . . ?
C4 N1 C1 C2 0.0 . . . . ?
C4 N2 C3 C2 0.0 . . . . ?
C7 N6 C10 N7 0.0 . . . . ?
C7 C8 C9 N7 0.0 . . . . ?
C9 N7 C10 N6 0.0 . . . . ?
C10 N6 C7 C8 0.0 . . . . ?
C10 N7 C9 C8 0.0 . . . . ?
C11 N9 C14 N10 0.0 . . . . ?
C11 C12 C13 N10 0.0 . . . . ?
C13 N10 C14 N9 0.0 . . . . ?
C14 N9 C11 C12 0.0 . . . . ?
C14 N10 C13 C12 0.0 . . . . ?
C15 N12 C18 N13 0.0 . . . . ?
C15 C16 C17 N13 0.0 . . . . ?
C17 N13 C18 N12 0.0 . . . . ?
C18 N12 C15 C16 0.0 . . . . ?
C18 N13 C17 C16 0.0 . . . . ?

_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 1.053
_oxdiff_exptl_absorpt_empirical_full_min 0.954
####################################################################### 
# 
# 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_rt457_fenh2pymptetoh_100ka_2
_database_code_depnum_ccdc_archive 'CCDC 2018387'
loop_
_audit_author_name
_audit_author_address
'Carlos Bartual-Murgui'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2020-09-17 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_rt457_fenh2pymptetoh_100ka_2 
;
PROBLEM: Check Calcd Resid. Dens.  0.85A   From Pt1            14.97 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT971_rt457_fenh2pymptetoh_100ka_2_2 
;
PROBLEM: Check Calcd Resid. Dens.  1.04A   From Pt1            13.74 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT971_rt457_fenh2pymptetoh_100ka_2_3 
;
PROBLEM: Check Calcd Resid. Dens.  0.95A   From Pt1             6.10 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT971_rt457_fenh2pymptetoh_100ka_2_4 
;
PROBLEM: Check Calcd Resid. Dens.  0.98A   From Pt1             4.19 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT972_rt457_fenh2pymptetoh_100ka_2 
;
PROBLEM: Check Calcd Resid. Dens.  0.80A   From Pt1            -5.48 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT972_rt457_fenh2pymptetoh_100ka_2_2 
;
PROBLEM: Check Calcd Resid. Dens.  0.87A   From Pt1            -5.25 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT972_rt457_fenh2pymptetoh_100ka_2_3 
;
PROBLEM: Check Calcd Resid. Dens.  1.65A   From Pt1            -4.19 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT097_rt457_fenh2pymptetoh_100ka_2 
;
PROBLEM: Large Reported Max.  (Positive) Residual Density      14.24 eA-3
RESPONSE: The crystal may be damaged during the dehydration/readsorption/SCO processes. Nevertheless, this has not represented a problem to obtain good quality  structural data. 
;
_vrf_PLAT342_rt457_fenh2pymptetoh_100ka_2 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0625 Ang.
RESPONSE: The crystal may be damaged during the dehydration/readsorption/SCO processes. Nevertheless, this has not represented a problem to obtain good quality  structural data. 
;
_vrf_PLAT971_rt457_fenh2pymptetoh_100ka_2_5 
;
PROBLEM: Check Calcd Resid. Dens.  0.81A   From Fe2             2.73 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Fe metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT971_rt457_fenh2pymptetoh_100ka_2_6 
;
PROBLEM: Check Calcd Resid. Dens.  0.27A   From Pt1             2.71 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT971_rt457_fenh2pymptetoh_100ka_2_7 
;
PROBLEM: Check Calcd Resid. Dens.  0.79A   From Fe2             2.69 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Fe metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT971_rt457_fenh2pymptetoh_100ka_2_8 
;
PROBLEM: Check Calcd Resid. Dens.  0.59A   From Fe1             2.56 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Fe metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT976_rt457_fenh2pymptetoh_100ka_2 
;
PROBLEM: Check Calcd Resid. Dens.  0.62A   From N3             -1.52 eA-3
RESPONSE: The residual electronic density may be due to the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
# Added during the CSD deposition process: Thursday 17 September 2020 12:29 PM
# end Validation Reply Form

_audit_creation_date             2020-09-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H10 Fe N10 Pt, C0.8 O0.4'
_chemical_formula_sum            'C12.80 H10 Fe N10 O0.40 Pt'
_chemical_formula_weight         561.25
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'I 1 2/m 1'
_space_group_name_Hall           '-I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   14.8483(15)
_cell_length_b                   7.1717(7)
_cell_length_c                   15.880(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.699(11)
_cell_angle_gamma                90
_cell_volume                     1689.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1016
_cell_measurement_temperature    99.5(7)
_cell_measurement_theta_max      27.1560
_cell_measurement_theta_min      4.0760
_shelx_estimated_absorpt_T_max   0.838
_shelx_estimated_absorpt_T_min   0.341
_exptl_absorpt_coefficient_mu    9.153
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.207
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0928
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.862
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3591
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.938
_diffrn_reflns_theta_min         3.672
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.5(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -90.00 -38.00   1.00    5.00    --  -18.04 178.00  60.00   52
  2  ω    -40.00  -1.00   1.00    5.00    --  -18.04 -77.00-150.00   39
  3  ω      4.00  32.00   1.00    5.00    --   18.82  77.00 120.00   28
  4  ω    -54.00  52.00   1.00    5.00    --   18.82 -19.00-120.00  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0112584000
_diffrn_orient_matrix_UB_12      0.0862855000
_diffrn_orient_matrix_UB_13      0.0188818000
_diffrn_orient_matrix_UB_21      0.0167813000
_diffrn_orient_matrix_UB_22      -0.0333653000
_diffrn_orient_matrix_UB_23      0.0397051000
_diffrn_orient_matrix_UB_31      0.0433174000
_diffrn_orient_matrix_UB_32      0.0351333000
_diffrn_orient_matrix_UB_33      -0.0081398000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1857
_reflns_number_total             2079
_reflns_odcompleteness_completeness 99.41
_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.
 
 _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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         14.244
_refine_diff_density_min         -4.872
_refine_diff_density_rms         0.577
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         2079
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.1183
_refine_ls_restrained_S_all      1.194
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1097P)²+251.2023P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2800
_refine_ls_wR_factor_ref         0.2875
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All N(H,H) groups
2. Restrained distances
 N8-H8B
 0.9 with sigma of 0.0001
 N8-H8A
 0.9 with sigma of 0.0001
 N3-H3B
 0.9 with sigma of 0.0001
 H3A-N3
 0.9 with sigma of 0.0001
 H8B-O1
 2.2 with sigma of 0.0001
 H8A-H8B
 1.5 with sigma of 0.0001
 H3A-H3B
 1.5 with sigma of 0.0001
3. Uiso/Uaniso restraints and constraints
Uanis(N6) = Uanis(C7) = Uanis(C8) = Uanis(C9) = Uanis(N7) = Uanis(C10) =
Uanis(N8)
Uanis(C4) = Uanis(N1) = Uanis(C2) = Uanis(C3) = Uanis(N2) = Uanis(N3)
4. Others
 Fixed Sof: H8B(0.5) O1(0.2) C11(0.4)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C7(H7), C9(H9), C10(H10)
;
_atom_sites_solution_hydrogens   mixed
_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 0.74039(8) 0.500000 0.48186(8) 0.0229(4) Uani 1 2 d S T P . .
Fe1 Fe 1.000000 1.000000 0.500000 0.0186(11) Uani 1 4 d S T P . .
Fe2 Fe 0.500000 0.000000 0.500000 0.0170(11) Uani 1 4 d S T P . .
N1 N 1.002(2) 1.000000 0.368(2) 0.045(3) Uani 1 2 d S T P . .
N2 N 0.922(2) 1.000000 0.231(2) 0.045(3) Uani 1 2 d S T P . .
N3 N 1.15281(18) 1.000000 0.19236(14) 0.045(3) Uani 1 2 d DS T P . .
H3A H 1.1553(4) 1.000000 0.13585(13) 0.068 Uiso 1 2 d DS U P . .
H3B H 1.2077(2) 1.000000 0.2190(2) 0.068 Uiso 1 2 d DS U P . .
N4 N 0.8958(11) 0.798(3) 0.4938(11) 0.023(4) Uani 1 1 d . . . . .
N5 N 0.5898(11) 0.195(2) 0.4814(11) 0.021(3) Uani 1 1 d . . . . .
N6 N 0.459(2) 0.000000 0.376(2) 0.044(3) Uani 1 2 d S T P . .
N7 N 0.335(2) 0.000000 0.273(2) 0.044(3) Uani 1 2 d S T P . .
N8 N 0.5447(2) 0.000000 0.16772(15) 0.044(3) Uani 1 2 d DS T P . .
H8A H 0.5226(3) 0.000000 0.11396(17) 0.066 Uiso 1 2 d DS U P . .
H8B H 0.59174(16) 0.0779(5) 0.1763(2) 0.066 Uiso 0.5 1 d D U P . .
C1 C 1.078(2) 1.000000 0.323(3) 0.036(8) Uani 1 2 d S T P . .
H1 H 1.133440 1.000000 0.352464 0.043 Uiso 1 2 calc R U P . .
C2 C 1.076(3) 1.000000 0.234(3) 0.045(3) Uani 1 2 d S T P . .
C3 C 0.992(3) 1.000000 0.190(3) 0.045(3) Uani 1 2 d S T P . .
H3 H 0.988486 1.000000 0.131655 0.054 Uiso 1 2 calc R U P . .
C4 C 0.929(3) 1.000000 0.315(3) 0.045(3) Uani 1 2 d S T P . .
H4 H 0.874476 1.000000 0.341273 0.054 Uiso 1 2 calc R U P . .
C5 C 0.8366(15) 0.688(3) 0.4887(13) 0.025(4) Uani 1 1 d . . . . .
C6 C 0.6433(12) 0.305(3) 0.4785(13) 0.020(4) Uani 1 1 d . . . . .
C7 C 0.516(3) 0.000000 0.315(2) 0.044(3) Uani 1 2 d S T P . .
H7 H 0.577700 0.000000 0.329561 0.053 Uiso 1 2 calc R U P . .
C8 C 0.488(3) 0.000000 0.229(3) 0.044(3) Uani 1 2 d S T P . .
C9 C 0.393(3) 0.000000 0.214(3) 0.044(3) Uani 1 2 d S T P . .
H9 H 0.370181 0.000000 0.158247 0.053 Uiso 1 2 calc R U P . .
C10 C 0.372(3) 0.000000 0.351(3) 0.044(3) Uani 1 2 d S T P . .
H10 H 0.331643 0.000000 0.393747 0.053 Uiso 1 2 calc R U P . .
O1 O 0.7259(2) 0.000000 0.2296(6) 0.08(3) Uiso 0.4 2 d DS . P . .
C11 C 0.732(7) -0.176(15) 0.262(7) 0.08(3) Uiso 0.4 1 d . . 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 C5 1.96(2) 6_565 ?
Pt1 C5 1.96(2) . ?
Pt1 C6 2.01(2) 6_565 ?
Pt1 C6 2.01(2) . ?
Fe1 N1 2.10(3) 5_776 ?
Fe1 N1 2.10(3) . ?
Fe1 N4 2.118(17) 2_756 ?
Fe1 N4 2.118(17) . ?
Fe1 N4 2.118(17) 6_575 ?
Fe1 N4 2.118(17) 5_776 ?
Fe2 N5 1.965(16) . ?
Fe2 N5 1.965(16) 5_656 ?
Fe2 N5 1.965(16) 2_656 ?
Fe2 N5 1.965(16) 6 ?
Fe2 N6 2.03(3) . ?
Fe2 N6 2.03(3) 5_656 ?
N1 C1 1.36(5) . ?
N1 C4 1.34(5) . ?
N2 C3 1.25(5) . ?
N2 C4 1.34(5) . ?
N3 H3A 0.90000(18) . ?
N3 H3B 0.90000(13) . ?
N3 C2 1.35(4) . ?
N4 C5 1.18(3) . ?
N5 C6 1.12(3) . ?
N6 C7 1.31(5) . ?
N6 C10 1.34(5) . ?
N7 C9 1.30(5) . ?
N7 C10 1.33(5) . ?
N8 H8A 0.90000(18) . ?
N8 H8B 0.90000(12) . ?
N8 H8B 0.89999(12) 6 ?
N8 C8 1.31(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.41(6) . ?
C2 C3 1.40(5) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.42(6) . ?
C8 C9 1.43(6) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
O1 C11 1.36(11) 6 ?
O1 C11 1.36(11) . ?
C11 C11 1.3(2) 7_645 ?

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
C5 Pt1 C5 86.8(11) 6_565 . ?
C5 Pt1 C6 178.2(8) 6_565 6_565 ?
C5 Pt1 C6 92.5(8) . 6_565 ?
C5 Pt1 C6 92.5(8) 6_565 . ?
C5 Pt1 C6 178.2(8) . . ?
C6 Pt1 C6 88.2(11) 6_565 . ?
N1 Fe1 N1 180.0 5_776 . ?
N1 Fe1 N4 90.2(8) 5_776 . ?
N1 Fe1 N4 90.2(8) . 5_776 ?
N1 Fe1 N4 89.8(8) 5_776 5_776 ?
N1 Fe1 N4 89.8(8) . 6_575 ?
N1 Fe1 N4 90.2(8) 5_776 6_575 ?
N1 Fe1 N4 89.8(8) . . ?
N1 Fe1 N4 89.8(8) 5_776 2_756 ?
N1 Fe1 N4 90.2(8) . 2_756 ?
N4 Fe1 N4 93.7(9) 5_776 6_575 ?
N4 Fe1 N4 180.0 . 5_776 ?
N4 Fe1 N4 86.3(9) 5_776 2_756 ?
N4 Fe1 N4 86.3(9) . 6_575 ?
N4 Fe1 N4 93.7(9) . 2_756 ?
N4 Fe1 N4 180.0 6_575 2_756 ?
N5 Fe2 N5 89.1(10) 5_656 6 ?
N5 Fe2 N5 180.0(10) 6 2_656 ?
N5 Fe2 N5 90.9(10) 5_656 2_656 ?
N5 Fe2 N5 90.9(10) 6 . ?
N5 Fe2 N5 180.0 5_656 . ?
N5 Fe2 N5 89.1(10) 2_656 . ?
N5 Fe2 N6 91.5(8) 5_656 5_656 ?
N5 Fe2 N6 88.5(8) 2_656 . ?
N5 Fe2 N6 91.5(8) 2_656 5_656 ?
N5 Fe2 N6 88.5(8) 6 5_656 ?
N5 Fe2 N6 88.5(8) 5_656 . ?
N5 Fe2 N6 91.5(8) . . ?
N5 Fe2 N6 88.5(8) . 5_656 ?
N5 Fe2 N6 91.5(8) 6 . ?
N6 Fe2 N6 180.0 . 5_656 ?
C1 N1 Fe1 125(3) . . ?
C4 N1 Fe1 126(3) . . ?
C4 N1 C1 109(4) . . ?
C3 N2 C4 119(4) . . ?
H3A N3 H3B 112.89(2) . . ?
C2 N3 H3A 124.6(17) . . ?
C2 N3 H3B 122.5(17) . . ?
C5 N4 Fe1 178.2(17) . . ?
C6 N5 Fe2 173.5(17) . . ?
C7 N6 Fe2 123(3) . . ?
C7 N6 C10 115(4) . . ?
C10 N6 Fe2 122(3) . . ?
C9 N7 C10 114(4) . . ?
H8A N8 H8B 112.89(2) . 6 ?
H8A N8 H8B 112.89(2) . . ?
H8B N8 H8B 76.8(6) . 6 ?
C8 N8 H8A 119.0(19) . . ?
C8 N8 H8B 114.0(14) . 6 ?
C8 N8 H8B 114.0(14) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123(3) . . ?
C2 C1 H1 118.4 . . ?
N3 C2 C1 121(3) . . ?
N3 C2 C3 121(4) . . ?
C3 C2 C1 118(4) . . ?
N2 C3 C2 119(4) . . ?
N2 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
N1 C4 N2 131(4) . . ?
N1 C4 H4 114.5 . . ?
N2 C4 H4 114.5 . . ?
N4 C5 Pt1 178.3(18) . . ?
N5 C6 Pt1 176.2(18) . . ?
N6 C7 H7 118.5 . . ?
N6 C7 C8 123(4) . . ?
C8 C7 H7 118.5 . . ?
N8 C8 C7 123(4) . . ?
N8 C8 C9 123(3) . . ?
C7 C8 C9 114(4) . . ?
N7 C9 C8 124(4) . . ?
N7 C9 H9 117.8 . . ?
C8 C9 H9 117.8 . . ?
N6 C10 H10 115.4 . . ?
N7 C10 N6 129(4) . . ?
N7 C10 H10 115.4 . . ?
C11 O1 C11 135(9) 6 . ?
C11 C11 O1 133(10) 7_645 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 180.000(4) . . . . ?
Fe1 N1 C4 N2 180.000(4) . . . . ?
Fe2 N6 C7 C8 180.000(4) . . . . ?
Fe2 N6 C10 N7 180.000(5) . . . . ?
N1 C1 C2 N3 180.000(4) . . . . ?
N1 C1 C2 C3 0.000(5) . . . . ?
N3 C2 C3 N2 180.000(3) . . . . ?
N6 C7 C8 N8 180.000(4) . . . . ?
N6 C7 C8 C9 0.000(5) . . . . ?
N8 C8 C9 N7 180.000(3) . . . . ?
C1 N1 C4 N2 0.000(5) . . . . ?
C1 C2 C3 N2 0.000(4) . . . . ?
C3 N2 C4 N1 0.000(5) . . . . ?
C4 N1 C1 C2 0.000(5) . . . . ?
C4 N2 C3 C2 0.000(3) . . . . ?
C7 N6 C10 N7 0.000(6) . . . . ?
C7 C8 C9 N7 0.000(4) . . . . ?
C9 N7 C10 N6 0.000(6) . . . . ?
C10 N6 C7 C8 0.000(6) . . . . ?
C10 N7 C9 C8 0.000(5) . . . . ?
C11 O1 C11 C11 -139(12) 6 . . 7_645 ?

_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 1.358
_oxdiff_exptl_absorpt_empirical_full_min 0.763
####################################################################### 
# 
# 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_mo_rt327_5apmdpt_120kdes_0ma
_database_code_depnum_ccdc_archive 'CCDC 2018382'
loop_
_audit_author_name
_audit_author_address
'Carlos Bartual-Murgui'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2020-07-22 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_mo_rt327_5apmdpt_120kdes_0ma 
;
PROBLEM: Check Calcd Resid. Dens.  0.67A   From Pt1             4.68 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the dehydration/SCO processesand.
;
_vrf_PLAT971_mo_rt327_5apmdpt_120kdes_0ma_2 
;
PROBLEM: Check Calcd Resid. Dens.  1.44A   From C9              3.83 eA-3
RESPONSE: The residual electronic density may be due to a strong absorption of the C and the deterioration of the crystal during the dehydration/SCO processes.
;
_vrf_PLAT972_mo_rt327_5apmdpt_120kdes_0ma 
;
PROBLEM: Check Calcd Resid. Dens.  1.53A   From C10            -5.51 eA-3
RESPONSE: The residual electronic density may be due to a strong absorption of the C and the deterioration of the crystal during the dehydration/SCO processes.
;
_vrf_PLAT972_mo_rt327_5apmdpt_120kdes_0ma_2 
;
PROBLEM: Check Calcd Resid. Dens.  1.41A   From C10            -4.87 eA-3
RESPONSE: The residual electronic density may be due to a strong absorption of the C and the deterioration of the crystal during the dehydration/SCO processes.
;
_vrf_PLAT934_mo_rt327_5apmdpt_120kdes_0ma 
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          2 Check
RESPONSE: This alerts arises from 3 slighly disagreeable reflections in our refinements which were not omited as we believe that the difference between I(obs) and I(calc) was not two large.
;
_vrf_PLAT971_mo_rt327_5apmdpt_120kdes_0ma_3 
;
PROBLEM: Check Calcd Resid. Dens.  1.19A   From Pt1             2.63 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the dehydration/SCO processes.
;
_vrf_PLAT971_mo_rt327_5apmdpt_120kdes_0ma_4 
;
PROBLEM: Check Calcd Resid. Dens.  1.05A   From Pt1             2.54 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the dehydration/SCO processes.
;
_vrf_PLAT972_mo_rt327_5apmdpt_120kdes_0ma_3 
;
PROBLEM: Check Calcd Resid. Dens.  0.58A   From Pt1            -3.11 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the dehydration/SCO processes.
;
_vrf_PLAT972_mo_rt327_5apmdpt_120kdes_0ma_4 
;
PROBLEM: Check Calcd Resid. Dens.  1.64A   From N3             -2.74 eA-3
RESPONSE: The residual electronic density may be due to a strong absorption of the N atom and the deterioration of the crystal during the dehydration/SCO processes.
;
_vrf_PLAT972_mo_rt327_5apmdpt_120kdes_0ma_5 
;
PROBLEM: Check Calcd Resid. Dens.  0.71A   From Pt1            -2.70 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the dehydration/SCO processes.
;
# Added during the CSD deposition process: Wednesday 22 July 2020 04:49 PM
# end Validation Reply Form

_audit_creation_date             2020-07-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H10 Fe N10 Pt'
_chemical_formula_sum            'C12 H10 Fe N10 Pt'
_chemical_formula_weight         545.24
_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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   14.1282(6)
_cell_length_b                   7.1968(3)
_cell_length_c                   15.7460(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1601.02(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6154
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      31.89
_cell_measurement_theta_min      2.88
_shelx_estimated_absorpt_T_max   0.445
_shelx_estimated_absorpt_T_min   0.275
_exptl_absorpt_coefficient_mu    9.651
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.4608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1160 before and 0.0628 after correction. The Ratio of minimum to maximum transmission is 0.6174. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.262
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1024
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14492
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.978
_diffrn_reflns_theta_min         2.884
_diffrn_ambient_temperature      120(1)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2240
_reflns_number_total             2821
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         4.687
_refine_diff_density_min         -5.113
_refine_diff_density_rms         0.361
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         2821
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.124
_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)+52.1055P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1169
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Others
 Fixed Sof: H6A(0.5) H6B(0.5) H8A(0.5) H8B(0.5)
3.a Rotating group:
 N6(H6A,H6B), N8(H8A,H8B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8)
;
_atom_sites_solution_hydrogens   mixed
_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 0.53026(3) 1.250000 0.23872(2) 0.01133(11) Uani 1 2 d S T P . .
Fe1 Fe 0.77940(10) 0.750000 0.26990(9) 0.0114(3) Uani 1 2 d S T P . .
N1 N 0.7672(7) 0.750000 0.3960(6) 0.0167(18) Uani 1 2 d S T P . .
N2 N 0.7890(7) 0.750000 0.1430(6) 0.0169(18) Uani 1 2 d S T P . .
N3 N 0.6841(4) 0.9405(9) 0.2618(4) 0.0129(11) Uani 1 1 d . . . . .
C10 C 0.4328(5) 1.4452(10) 0.2284(5) 0.0132(13) Uani 1 1 d . . . . .
N5 N 0.8417(9) 0.750000 0.5313(7) 0.030(3) Uani 1 2 d S T P . .
N6 N 0.5852(9) 0.750000 0.5601(7) 0.036(3) Uani 1 2 d S T P . .
H6A H 0.540981 0.703357 0.525192 0.043 Uiso 0.5 1 d R U P . .
H6B H 0.585021 0.681173 0.607542 0.043 Uiso 0.5 1 d R U P . .
N7 N 0.8858(10) 0.750000 0.0202(7) 0.032(3) Uani 1 2 d S T P . .
N8 N 0.6402(11) 0.750000 -0.0461(9) 0.044(4) Uani 1 2 d S T P . .
H8A H 0.626454 0.635159 -0.060928 0.053 Uiso 0.5 1 d R U P . .
H8B H 0.592577 0.797867 -0.017582 0.053 Uiso 0.5 1 d R U P . .
C1 C 0.6820(9) 0.750000 0.4343(7) 0.021(2) Uani 1 2 d S T P . .
H1 H 0.626565 0.750000 0.400080 0.025 Uiso 1 2 calc R U P . .
C2 C 0.6723(9) 0.750000 0.5226(8) 0.021(2) Uani 1 2 d S T P . .
C3 C 0.7564(10) 0.750000 0.5688(8) 0.026(3) Uani 1 2 d S T P . .
H3 H 0.753321 0.750000 0.629068 0.032 Uiso 1 2 calc R U P . .
C4 C 0.8433(10) 0.750000 0.4475(8) 0.024(3) Uani 1 2 d S T P . .
H4 H 0.903710 0.750000 0.421028 0.029 Uiso 1 2 calc R U P . .
C5 C 0.7126(10) 0.750000 0.0934(8) 0.023(2) Uani 1 2 d S T P . .
H5 H 0.651661 0.750000 0.119000 0.028 Uiso 1 2 calc R U P . .
C6 C 0.7194(11) 0.750000 0.0055(8) 0.029(3) Uani 1 2 d S T P . .
C7 C 0.8111(13) 0.750000 -0.0287(8) 0.037(4) Uani 1 2 d S T P . .
H7 H 0.819026 0.750000 -0.088600 0.044 Uiso 1 2 calc R U P . .
C8 C 0.8740(9) 0.750000 0.1038(8) 0.023(2) Uani 1 2 d S T P . .
H8 H 0.929083 0.750000 0.138455 0.028 Uiso 1 2 calc R U P . .
C9 C 0.6275(5) 1.0543(10) 0.2535(5) 0.0128(13) Uani 1 1 d . . . . .
N4 N 0.3750(4) 1.5599(9) 0.2250(4) 0.0143(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
Pt1 C10 1.974(7) 7_585 ?
Pt1 C10 1.974(7) . ?
Pt1 C9 1.982(7) . ?
Pt1 C9 1.982(7) 7_585 ?
Fe1 N1 1.994(10) . ?
Fe1 N2 2.003(10) . ?
Fe1 N3 1.926(6) 7_575 ?
Fe1 N3 1.926(6) . ?
Fe1 N4 1.924(6) 6_646 ?
Fe1 N4 1.924(6) 4_575 ?
N1 C1 1.346(15) . ?
N1 C4 1.346(15) . ?
N2 C5 1.331(16) . ?
N2 C8 1.351(15) . ?
N3 C9 1.152(9) . ?
C10 N4 1.162(9) . ?
N5 C3 1.341(19) . ?
N5 C4 1.320(17) . ?
N6 H6A 0.90(11) 7_575 ?
N6 H6A 0.8968 . ?
N6 H6B 0.8966 . ?
N6 H6B 0.90(14) 7_575 ?
N6 C2 1.365(17) . ?
N7 C7 1.31(2) . ?
N7 C8 1.327(17) . ?
N8 H8A 0.88(3) 7_575 ?
N8 H8A 0.8805 . ?
N8 H8B 0.8800 . ?
N8 H8B 0.88(12) 7_575 ?
N8 C6 1.383(19) . ?
C1 H1 0.9500 . ?
C1 C2 1.398(16) . ?
C2 C3 1.394(18) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.387(18) . ?
C6 C7 1.40(2) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 Pt1 C10 90.8(4) 7_585 . ?
C10 Pt1 C9 89.3(3) 7_585 . ?
C10 Pt1 C9 177.9(3) 7_585 7_585 ?
C10 Pt1 C9 177.9(3) . . ?
C10 Pt1 C9 89.3(3) . 7_585 ?
C9 Pt1 C9 90.6(4) 7_585 . ?
N1 Fe1 N2 178.9(4) . . ?
N3 Fe1 N1 90.3(3) . . ?
N3 Fe1 N1 90.3(3) 7_575 . ?
N3 Fe1 N2 88.9(3) . . ?
N3 Fe1 N2 88.9(3) 7_575 . ?
N3 Fe1 N3 90.8(4) . 7_575 ?
N4 Fe1 N1 91.1(3) 4_575 . ?
N4 Fe1 N1 91.1(3) 6_646 . ?
N4 Fe1 N2 89.7(3) 6_646 . ?
N4 Fe1 N2 89.7(3) 4_575 . ?
N4 Fe1 N3 89.3(2) 4_575 . ?
N4 Fe1 N3 178.6(3) 6_646 . ?
N4 Fe1 N3 89.3(2) 6_646 7_575 ?
N4 Fe1 N3 178.6(3) 4_575 7_575 ?
N4 Fe1 N4 90.6(4) 4_575 6_646 ?
C1 N1 Fe1 121.6(8) . . ?
C1 N1 C4 116.4(10) . . ?
C4 N1 Fe1 122.0(9) . . ?
C5 N2 Fe1 122.0(8) . . ?
C5 N2 C8 117.0(11) . . ?
C8 N2 Fe1 121.0(9) . . ?
C9 N3 Fe1 177.3(6) . . ?
N4 C10 Pt1 178.0(7) . . ?
C4 N5 C3 117.1(12) . . ?
H6A N6 H6A 44.0 . 7_575 ?
H6A N6 H6B 107.6 . . ?
H6A N6 H6B 107.6 7_575 7_575 ?
H6A N6 H6B 135.7 . 7_575 ?
H6B N6 H6A 135.7 . 7_575 ?
H6B N6 H6B 67.1 . 7_575 ?
C2 N6 H6A 111(3) . 7_575 ?
C2 N6 H6A 111.3 . . ?
C2 N6 H6B 111(4) . 7_575 ?
C2 N6 H6B 111.3 . . ?
C7 N7 C8 118.9(13) . . ?
H8A N8 H8A 139.6 . 7_575 ?
H8A N8 H8B 109.5 7_575 7_575 ?
H8A N8 H8B 109.5 . . ?
H8A N8 H8B 66.3 . 7_575 ?
H8B N8 H8A 66.3 . 7_575 ?
H8B N8 H8B 46.1 . 7_575 ?
C6 N8 H8A 109.6(6) . 7_575 ?
C6 N8 H8A 109.5 . . ?
C6 N8 H8B 109(3) . 7_575 ?
C6 N8 H8B 108.6 . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.2(11) . . ?
C2 C1 H1 118.9 . . ?
N6 C2 C1 121.2(12) . . ?
N6 C2 C3 122.9(11) . . ?
C3 C2 C1 115.8(12) . . ?
N5 C3 C2 122.4(11) . . ?
N5 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
N1 C4 H4 117.0 . . ?
N5 C4 N1 126.0(13) . . ?
N5 C4 H4 117.0 . . ?
N2 C5 H5 119.1 . . ?
N2 C5 C6 121.8(13) . . ?
C6 C5 H5 119.1 . . ?
N8 C6 C5 122.0(15) . . ?
N8 C6 C7 121.4(13) . . ?
C5 C6 C7 116.6(13) . . ?
N7 C7 C6 121.3(12) . . ?
N7 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
N2 C8 H8 117.8 . . ?
N7 C8 N2 124.3(13) . . ?
N7 C8 H8 117.8 . . ?
N3 C9 Pt1 179.7(7) . . ?
C10 N4 Fe1 174.9(6) . 6_566 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 180.000(2) . . . . ?
Fe1 N1 C4 N5 180.000(2) . . . . ?
Fe1 N2 C5 C6 180.000(1) . . . . ?
Fe1 N2 C8 N7 180.000(1) . . . . ?
N1 C1 C2 N6 180.000(2) . . . . ?
N1 C1 C2 C3 0.000(3) . . . . ?
N2 C5 C6 N8 180.000(1) . . . . ?
N2 C5 C6 C7 0.000(1) . . . . ?
N6 C2 C3 N5 180.000(2) . . . . ?
N8 C6 C7 N7 180.0 . . . . ?
C1 N1 C4 N5 0.000(2) . . . . ?
C1 C2 C3 N5 0.000(3) . . . . ?
C3 N5 C4 N1 0.000(3) . . . . ?
C4 N1 C1 C2 0.000(2) . . . . ?
C4 N5 C3 C2 0.000(3) . . . . ?
C5 N2 C8 N7 0.000(1) . . . . ?
C5 C6 C7 N7 0.000(1) . . . . ?
C7 N7 C8 N2 0.000(1) . . . . ?
C8 N2 C5 C6 0.000(1) . . . . ?
C8 N7 C7 C6 0.000(1) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rt457_fenh2pymptetoh_260ka_2
_database_code_depnum_ccdc_archive 'CCDC 2018386'
loop_
_audit_author_name
_audit_author_address
'Carlos Bartual-Murgui'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2020-09-17 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_rt457_fenh2pymptetoh_260ka_2 
;
PROBLEM: Check Calcd Resid. Dens.  0.95A   From Pt1             8.54 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT971_rt457_fenh2pymptetoh_260ka_2_2 
;
PROBLEM: Check Calcd Resid. Dens.  1.03A   From Pt1             6.64 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT971_rt457_fenh2pymptetoh_260ka_2_3 
;
PROBLEM: Check Calcd Resid. Dens.  0.76A   From Pt1             5.19 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT971_rt457_fenh2pymptetoh_260ka_2_4 
;
PROBLEM: Check Calcd Resid. Dens.  1.02A   From Pt1             4.80 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT972_rt457_fenh2pymptetoh_260ka_2 
;
PROBLEM: Check Calcd Resid. Dens.  0.91A   From Pt1            -3.51 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT973_rt457_fenh2pymptetoh_260ka_2 
;
PROBLEM: Check Calcd Positive Resid. Density on       Pt1       3.72 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT342_rt457_fenh2pymptetoh_260ka_2 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.04 Ang.
RESPONSE: The crystal may be damaged during the dehydration/readsorption/SCO processes. Nevertheless, this has not represented a problem to obtain good quality  structural data. 
;
_vrf_PLAT430_rt457_fenh2pymptetoh_260ka_2 
;
PROBLEM: Short Inter D...A Contact  N2       ..O1       .       2.80 Ang.
RESPONSE: H of ethanol could not be located because of symetry. However the existence of H-bond interactions with the host framework are reported in the paper.
;
_vrf_PLAT972_rt457_fenh2pymptetoh_260ka_2_2 
;
PROBLEM: Check Calcd Resid. Dens.  0.80A   From Pt1            -3.29 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
# Added during the CSD deposition process: Thursday 17 September 2020 12:29 PM
# end Validation Reply Form

_audit_creation_date             2020-09-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H10 Fe N10 Pt, C0.8 O0.4'
_chemical_formula_sum            'C12.80 H10 Fe N10 O0.40 Pt'
_chemical_formula_weight         561.25
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'I 1 2/m 1'
_space_group_name_Hall           '-I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   14.9798(16)
_cell_length_b                   7.3662(6)
_cell_length_c                   16.181(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.922(9)
_cell_angle_gamma                90
_cell_volume                     1784.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1612
_cell_measurement_temperature    260.00(10)
_cell_measurement_theta_max      28.6130
_cell_measurement_theta_min      3.9470
_shelx_estimated_absorpt_T_max   0.846
_shelx_estimated_absorpt_T_min   0.356
_exptl_absorpt_coefficient_mu    8.664
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.089
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.852
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4353
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.087
_diffrn_reflns_theta_min         3.647
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      260.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -93.00 -64.00   1.00    5.00    --  -17.88-178.00 150.00   29
  2  ω     57.00  95.00   1.00    5.00    --   18.67-173.00-120.00   38
  3  ω     29.00  74.00   1.00    5.00    --   18.67   0.00 -60.00   45
  4  ω     11.00  85.00   1.00    5.00    --   18.67  57.00  60.00   74
  5  ω    -52.00  12.00   1.00    5.00    --   18.67   0.00 -60.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0117514000
_diffrn_orient_matrix_UB_12      0.0827287000
_diffrn_orient_matrix_UB_13      0.0191867000
_diffrn_orient_matrix_UB_21      0.0161214000
_diffrn_orient_matrix_UB_22      -0.0342897000
_diffrn_orient_matrix_UB_23      0.0386858000
_diffrn_orient_matrix_UB_31      0.0429663000
_diffrn_orient_matrix_UB_32      0.0353734000
_diffrn_orient_matrix_UB_33      -0.0077037000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1902
_reflns_number_total             2191
_reflns_odcompleteness_completeness 99.70
_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.
 
 _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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         7.095
_refine_diff_density_min         -3.452
_refine_diff_density_rms         0.392
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         2191
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0693
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1006P)²+63.5736P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1773
_refine_ls_wR_factor_ref         0.1870
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All N(H,H) groups
2. Restrained distances
 N8-H8A
 0.9 with sigma of 0.0001
 N8-H8B
 0.9 with sigma of 0.0001
 N3-H3B
 0.9 with sigma of 0.0001
 H3A-N3
 0.9 with sigma of 0.0001
 H8A-H8B
 1.5 with sigma of 0.0001
 H8B-O1_$1
 2.2 with sigma of 0.0001
 H3A-H3B
 1.5 with sigma of 0.0001
3. Uiso/Uaniso restraints and constraints
Uanis(N1) = Uanis(C1) = Uanis(C2) = Uanis(C3) = Uanis(N2) = Uanis(C4) =
Uanis(N3)
Uanis(N6) = Uanis(C10) = Uanis(N7) = Uanis(C9) = Uanis(C8) = Uanis(C7) =
Uanis(N8)
4. Others
 Fixed Sof: H8B(0.5) O1(0.2) C11(0.4)
5.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C1(H1), C3(H3), C7(H7), C4(H4), C10(H10)
;
_atom_sites_solution_hydrogens   mixed
_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 0.75216(4) 0.500000 0.51644(4) 0.0235(3) Uani 1 2 d S T P . .
Fe2 Fe 1.000000 1.000000 0.500000 0.0246(7) Uani 1 4 d S T P . .
Fe1 Fe 0.500000 0.000000 0.500000 0.0262(7) Uani 1 4 d S T P . .
C6 C 0.8468(7) 0.6872(16) 0.5194(8) 0.028(2) Uani 1 1 d . . . . .
C5 C 0.6579(8) 0.3130(17) 0.5099(8) 0.028(2) Uani 1 1 d . . . . .
N5 N 0.9019(7) 0.7962(16) 0.5213(8) 0.039(3) Uani 1 1 d . . . . .
N4 N 0.6023(7) 0.2039(16) 0.5048(9) 0.043(3) Uani 1 1 d . . . . .
N6 N 1.0472(15) 1.000000 0.6323(14) 0.064(2) Uani 1 2 d S T P . .
N1 N 0.4985(15) 0.000000 0.6358(15) 0.071(3) Uani 1 2 d S T P . .
C8 C 1.0254(18) 1.000000 0.7721(17) 0.064(2) Uani 1 2 d S T P . .
C9 C 1.1154(18) 1.000000 0.7891(18) 0.064(2) Uani 1 2 d S T P . .
H9 H 1.137680 1.000000 0.843400 0.076 Uiso 1 2 calc R U P . .
C1 C 0.4281(18) 0.000000 0.6764(18) 0.071(3) Uani 1 2 d S T P . .
H1 H 0.373223 0.000000 0.647688 0.085 Uiso 1 2 calc R U P . .
N3 N 0.35822(18) 0.000000 0.80582(14) 0.071(3) Uani 1 2 d DS T P . .
H3A H 0.3564(3) 0.000000 0.86136(13) 0.107 Uiso 1 2 d DS U P . .
H3B H 0.3036(2) 0.000000 0.7810(2) 0.107 Uiso 1 2 d DS U P . .
N8 N 0.9667(2) 1.000000 0.83575(13) 0.064(2) Uani 1 2 d DS T P . .
H8A H 0.9726(3) 1.000000 0.89128(14) 0.096 Uiso 1 2 d DS U P . .
H8B H 0.91630(16) 1.0548(7) 0.8170(2) 0.096 Uiso 0.5 1 d D U P . .
C2 C 0.4293(18) 0.000000 0.7676(18) 0.071(3) Uani 1 2 d S T P . .
C3 C 0.5111(17) 0.000000 0.8072(19) 0.071(3) Uani 1 2 d S T P . .
H3 H 0.515546 0.000000 0.864673 0.085 Uiso 1 2 calc R U P . .
C7 C 0.9938(19) 1.000000 0.6900(17) 0.064(2) Uani 1 2 d S T P . .
H7 H 0.932574 1.000000 0.678123 0.076 Uiso 1 2 calc R U P . .
C4 C 0.5812(18) 0.000000 0.6811(18) 0.071(3) Uani 1 2 d S T P . .
H4 H 0.633035 0.000000 0.651040 0.085 Uiso 1 2 calc R U P . .
N7 N 1.1679(14) 1.000000 0.7293(14) 0.064(2) Uani 1 2 d S T P . .
C10 C 1.1338(18) 1.000000 0.6528(17) 0.064(2) Uani 1 2 d S T P . .
H10 H 1.173619 1.000000 0.609903 0.076 Uiso 1 2 calc R U P . .
N2 N 0.5900(15) 0.000000 0.7599(15) 0.071(3) Uani 1 2 d S T P . .
O1 O 0.7240(2) 0.500000 0.7192(8) 0.11(2) Uiso 0.4 2 d S . P . .
C11 C 0.728(6) 0.676(14) 0.748(7) 0.15(3) Uiso 0.4 1 d . . 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 C6 1.977(12) 6_565 ?
Pt1 C6 1.977(12) . ?
Pt1 C5 1.973(12) . ?
Pt1 C5 1.973(12) 6_565 ?
Fe2 N5 2.137(11) 5_776 ?
Fe2 N5 2.137(11) 6_575 ?
Fe2 N5 2.137(11) 2_756 ?
Fe2 N5 2.137(11) . ?
Fe2 N6 2.23(2) . ?
Fe2 N6 2.23(2) 5_776 ?
Fe1 N4 2.146(11) 5_656 ?
Fe1 N4 2.146(11) 6 ?
Fe1 N4 2.146(11) 2_656 ?
Fe1 N4 2.146(11) . ?
Fe1 N1 2.20(2) . ?
Fe1 N1 2.20(2) 5_656 ?
C6 N5 1.152(17) . ?
C5 N4 1.158(17) . ?
N6 C7 1.25(3) . ?
N6 C10 1.33(3) . ?
N1 C1 1.26(3) . ?
N1 C4 1.42(3) . ?
C8 C9 1.37(4) . ?
C8 N8 1.38(3) . ?
C8 C7 1.40(4) . ?
C9 H9 0.9300 . ?
C9 N7 1.27(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.47(4) . ?
N3 H3A 0.90000(16) . ?
N3 H3B 0.90000(14) . ?
N3 C2 1.25(3) . ?
N8 H8A 0.90000(16) . ?
N8 H8B 0.90000(14) . ?
N8 H8B 0.90003(15) 6_575 ?
C2 C3 1.36(4) . ?
C3 H3 0.9300 . ?
C3 N2 1.43(4) . ?
C7 H7 0.9300 . ?
C4 H4 0.9300 . ?
C4 N2 1.28(4) . ?
N7 C10 1.32(3) . ?
C10 H10 0.9300 . ?
O1 C11 1.38(10) . ?
O1 C11 1.38(10) 6_565 ?
C11 C11 1.28(18) 7_666 ?

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
C6 Pt1 C6 88.5(7) 6_565 . ?
C5 Pt1 C6 178.4(5) 6_565 6_565 ?
C5 Pt1 C6 91.5(5) 6_565 . ?
C5 Pt1 C6 91.5(5) . 6_565 ?
C5 Pt1 C6 178.4(5) . . ?
C5 Pt1 C5 88.5(7) . 6_565 ?
N5 Fe2 N5 180.0 . 5_776 ?
N5 Fe2 N5 90.7(6) . 2_756 ?
N5 Fe2 N5 180.0(7) 6_575 2_756 ?
N5 Fe2 N5 90.7(6) 5_776 6_575 ?
N5 Fe2 N5 89.3(6) 5_776 2_756 ?
N5 Fe2 N5 89.3(6) . 6_575 ?
N5 Fe2 N6 92.5(5) . . ?
N5 Fe2 N6 92.5(5) 5_776 5_776 ?
N5 Fe2 N6 87.5(5) 2_756 . ?
N5 Fe2 N6 87.5(5) . 5_776 ?
N5 Fe2 N6 92.5(5) 6_575 . ?
N5 Fe2 N6 87.5(5) 6_575 5_776 ?
N5 Fe2 N6 92.5(5) 2_756 5_776 ?
N5 Fe2 N6 87.5(5) 5_776 . ?
N6 Fe2 N6 180.0 . 5_776 ?
N4 Fe1 N4 180.0 5_656 . ?
N4 Fe1 N4 88.8(6) 5_656 2_656 ?
N4 Fe1 N4 88.8(6) 6 . ?
N4 Fe1 N4 180.0 6 2_656 ?
N4 Fe1 N4 91.2(6) 5_656 6 ?
N4 Fe1 N4 91.2(6) 2_656 . ?
N4 Fe1 N1 90.3(6) 2_656 . ?
N4 Fe1 N1 89.7(6) . . ?
N4 Fe1 N1 89.7(6) 2_656 5_656 ?
N4 Fe1 N1 90.3(6) 6 5_656 ?
N4 Fe1 N1 89.7(6) 5_656 5_656 ?
N4 Fe1 N1 90.3(6) . 5_656 ?
N4 Fe1 N1 90.3(6) 5_656 . ?
N4 Fe1 N1 89.7(6) 6 . ?
N1 Fe1 N1 180.0 . 5_656 ?
N5 C6 Pt1 179.9(15) . . ?
N4 C5 Pt1 178.9(13) . . ?
C6 N5 Fe2 169.2(12) . . ?
C5 N4 Fe1 177.9(13) . . ?
C7 N6 Fe2 121.8(19) . . ?
C7 N6 C10 117(3) . . ?
C10 N6 Fe2 121.0(18) . . ?
C1 N1 Fe1 123.9(19) . . ?
C1 N1 C4 118(3) . . ?
C4 N1 Fe1 118.6(18) . . ?
C9 C8 N8 120(2) . . ?
C9 C8 C7 119(3) . . ?
N8 C8 C7 120(2) . . ?
C8 C9 H9 120.7 . . ?
N7 C9 C8 119(3) . . ?
N7 C9 H9 120.7 . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 123(3) . . ?
C2 C1 H1 118.7 . . ?
H3A N3 H3B 112.89(2) . . ?
C2 N3 H3A 123.3(13) . . ?
C2 N3 H3B 123.8(13) . . ?
C8 N8 H8A 134.7(12) . . ?
C8 N8 H8B 107.4(11) . 6_575 ?
C8 N8 H8B 107.4(10) . . ?
H8A N8 H8B 112.89(2) . 6_575 ?
H8A N8 H8B 112.89(2) . . ?
H8B N8 H8B 53.3(8) . 6_575 ?
N3 C2 C1 121(2) . . ?
N3 C2 C3 122(3) . . ?
C3 C2 C1 117(3) . . ?
C2 C3 H3 120.2 . . ?
C2 C3 N2 120(3) . . ?
N2 C3 H3 120.2 . . ?
N6 C7 C8 120(3) . . ?
N6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
N1 C4 H4 117.4 . . ?
N2 C4 N1 125(3) . . ?
N2 C4 H4 117.4 . . ?
C9 N7 C10 119(2) . . ?
N6 C10 H10 117.4 . . ?
N7 C10 N6 125(3) . . ?
N7 C10 H10 117.4 . . ?
C4 N2 C3 118(2) . . ?
C11 O1 C11 140(9) 6_565 . ?
C11 C11 O1 147(10) 7_666 . ?

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
Fe2 N6 C7 C8 180.000(6) . . . . ?
Fe2 N6 C10 N7 180.000(5) . . . . ?
Fe1 N1 C1 C2 180.000(5) . . . . ?
Fe1 N1 C4 N2 180.000(5) . . . . ?
N1 C1 C2 N3 180.000(5) . . . . ?
N1 C1 C2 C3 0.000(9) . . . . ?
N1 C4 N2 C3 0.000(8) . . . . ?
C8 C9 N7 C10 0.000(8) . . . . ?
C9 C8 C7 N6 0.000(8) . . . . ?
C9 N7 C10 N6 0.000(8) . . . . ?
C1 N1 C4 N2 0.000(8) . . . . ?
C1 C2 C3 N2 0.000(8) . . . . ?
N3 C2 C3 N2 180.000(7) . . . . ?
N8 C8 C9 N7 180.000(7) . . . . ?
N8 C8 C7 N6 180.000(7) . . . . ?
C2 C3 N2 C4 0.000(9) . . . . ?
C7 N6 C10 N7 0.000(7) . . . . ?
C7 C8 C9 N7 0.000(9) . . . . ?
C4 N1 C1 C2 0.000(8) . . . . ?
C10 N6 C7 C8 0.000(8) . . . . ?
C11 O1 C11 C11 111(24) 6_565 . . 7_666 ?

_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 1.710
_oxdiff_exptl_absorpt_empirical_full_min 0.583
####################################################################### 
# 
# 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_rt174_nh2pymptmeoh_260k_2
_database_code_depnum_ccdc_archive 'CCDC 2018389'
loop_
_audit_author_name
_audit_author_address
'Carlos Bartual-Murgui'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2020-09-17 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_rt174_nh2pymptmeoh_260k_2 
;
PROBLEM: Check Calcd Resid. Dens.  0.72A   From Pt2             3.73 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT972_rt174_nh2pymptmeoh_260k_2 
;
PROBLEM: Check Calcd Resid. Dens.  0.17A   From N11            -4.30 eA-3
RESPONSE: The residual electronic density may be due to the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT972_rt174_nh2pymptmeoh_260k_2_2 
;
PROBLEM: Check Calcd Resid. Dens.  0.11A   From N3             -4.13 eA-3
RESPONSE: The residual electronic density may be due to the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT972_rt174_nh2pymptmeoh_260k_2_3 
;
PROBLEM: Check Calcd Resid. Dens.  0.08A   From N2             -3.58 eA-3
RESPONSE: The residual electronic density may be due to the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT973_rt174_nh2pymptmeoh_260k_2 
;
PROBLEM: Check Calcd Positive Resid. Density on       Fe1       4.86 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Fe metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
# Added during the CSD deposition process: Thursday 17 September 2020 12:29 PM
# end Validation Reply Form

_audit_creation_date             2020-09-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H10 Fe N10 Pt, 0.25(C H3 O), 0.25(C H4 O)'
_chemical_formula_sum            'C12.50 H11.75 Fe N10 O0.50 Pt'
_chemical_formula_weight         561.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, z'

_cell_length_a                   14.9943(8)
_cell_length_b                   32.6263(19)
_cell_length_c                   7.3615(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3601.3(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3011
_cell_measurement_temperature    260.00(10)
_cell_measurement_theta_max      27.5970
_cell_measurement_theta_min      3.9060
_shelx_estimated_absorpt_T_max   0.847
_shelx_estimated_absorpt_T_min   0.481
_exptl_absorpt_coefficient_mu    8.587
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.069
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2118
_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  0.0573
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.887
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            19370
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.092
_diffrn_reflns_theta_min         3.326
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      260.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00  58.00   1.00    5.00    --  -14.97  19.00 -60.00  117
  2  ω    -14.00  42.00   1.00    5.00    --   15.83  77.00 150.00   56
  3  ω     -6.00  19.00   1.00    5.00    --   15.83  57.00 -90.00   25
  4  ω    -42.00  46.00   1.00    5.00    --   15.83 -77.00 120.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0400310677
_diffrn_orient_matrix_UB_12      0.0113676126
_diffrn_orient_matrix_UB_13      0.0190743162
_diffrn_orient_matrix_UB_21      -0.0875870030
_diffrn_orient_matrix_UB_22      0.0049998293
_diffrn_orient_matrix_UB_23      0.0088222772
_diffrn_orient_matrix_UB_31      0.0004575283
_diffrn_orient_matrix_UB_32      -0.0455539532
_diffrn_orient_matrix_UB_33      0.0057650418
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2751
_reflns_number_total             4199
_reflns_odcompleteness_completeness 99.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         5.181
_refine_diff_density_min         -4.383
_refine_diff_density_rms         0.335
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         4199
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.0869
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0333P)²+253.2535P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.1846
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All N(H,H) groups, All O(H) groups
2. Restrained distances
 H8B-N8
 0.9 with sigma of 0.0001
 O2-C22
 1.4 with sigma of 0.02
 H8A-N8
 0.9 with sigma of 0.0001
 H14A-N14
 0.9 with sigma of 0.0001
 N14-H14B
 0.9 with sigma of 0.0001
 N11-H11B
 0.9 with sigma of 0.0001
 H11A-N11
 0.9 with sigma of 0.0001
 H8B-H8A
 1.5 with sigma of 0.0001
 H14A-H14B
 1.5 with sigma of 0.0001
 H14B-O2_$1
 2.2 with sigma of 0.0001
 H3B-N3
 0.9 with sigma of 0.0001
 H3A-H3B
 1.5 with sigma of 0.0001
 N3_$2-H3A_$2
 0.9 with sigma of 0.0001
 H11A-H11B
 1.5 with sigma of 0.0001
 H8B_$2-O1_$3
 2 with sigma of 0.0001
3. Uiso/Uaniso restraints and constraints
Uanis(N8) = Uanis(C8) = Uanis(C7) = Uanis(N6) = Uanis(C10) = Uanis(N7) =
Uanis(C9) = Uanis(N12) = Uanis(C15) = Uanis(C17) = Uanis(N13) = Uanis(C18) =
Uanis(C16) = Uanis(N14)
Uanis(N3) = Uanis(C2) = Uanis(C1) = Uanis(N1) = Uanis(C3) = Uanis(N2) =
Uanis(C4) = Uanis(Fe1) = Uanis(N9) = Uanis(C14) = Uanis(N10) = Uanis(C13) =
Uanis(C12) = Uanis(C11) = Uanis(N11)
Uanis(N16) = Uanis(C20) = Uanis(Pt2) = Uanis(C19) = Uanis(N15) = Uanis(N4) =
Uanis(C5) = Uanis(Pt1) = Uanis(C6) = Uanis(N5)
4. Others
 Fixed Sof: H8A(0.5) H14A(0.5) H14B(0.5) O2(0.25) O1(0.25) H1A(0.25) C21(0.25)
 H21A(0.25) H21B(0.25) H21C(0.25) C22(0.25) H22A(0.25) H22B(0.25) H22C(0.25)
 Fixed X: O2(0.99566) O1(0.489029) C21(0.489469)
 Fixed Y: O2(0.736329) O1(0.51052) C21(0.51225)
 Fixed Z: O2(1.25) O1(1.25) C21(1.069429)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C7(H7), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18)
5.b Tetrahedral OH refined with riding coordinates:
 O1(H1A)
5.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.50820(5) 0.61784(3) 1.250000 0.01524(19) Uani 1 2 d S T P . .
Pt2 Pt 1.00612(5) 0.63305(3) 0.250000 0.01524(19) Uani 1 2 d S T P . .
Fe1 Fe 0.2568(2) 0.62705(10) 1.750000 0.0209(6) Uani 1 2 d S T P . .
Fe2 Fe 0.75746(18) 0.62415(10) 0.750000 0.0156(6) Uani 1 2 d S T P . .
N1 N 0.2509(11) 0.5576(6) 1.750000 0.0209(6) Uani 1 2 d S T P . .
N2 N 0.3296(11) 0.4944(6) 1.750000 0.0209(6) Uani 1 2 d S T P . .
N3 N 0.09421(18) 0.47169(7) 1.750000 0.0209(6) Uani 1 2 d DS T P . .
H3A H 0.0421(2) 0.48537(9) 1.750000 0.031 Uiso 1 2 d DS U P . .
H3B H 0.0870(4) 0.44430(6) 1.750000 0.031 Uiso 1 2 d DS U P . .
N4 N 0.3597(7) 0.6249(4) 1.5467(16) 0.01524(19) Uani 1 1 d . . . . .
N5 N 0.6580(7) 0.6136(4) 0.9551(16) 0.01524(19) Uani 1 1 d . . . . .
N6 N 0.7951(16) 0.5592(8) 0.750000 0.0505(18) Uani 1 2 d S T P . .
N7 N 0.9125(16) 0.5086(8) 0.750000 0.0505(18) Uani 1 2 d S T P . .
N8 N 0.69281(6) 0.45920(8) 0.750000 0.0505(18) Uani 1 2 d DS T P . .
H8A H 0.6977(3) 0.43412(8) 0.7999(9) 0.076 Uiso 0.5 1 d D U P . .
H8B H 0.63645(8) 0.46869(10) 0.750000 0.076 Uiso 1 2 d DS U P . .
N9 N 0.2635(11) 0.6952(6) 1.750000 0.0209(6) Uani 1 2 d S T P . .
N10 N 0.1819(11) 0.7555(6) 1.750000 0.0209(6) Uani 1 2 d S T P . .
N11 N 0.4159(2) 0.77706(7) 1.750000 0.0209(6) Uani 1 2 d DS T P . .
H11A H 0.4331(4) 0.80349(6) 1.750000 0.031 Uiso 1 2 d DS U P . .
H11B H 0.4622(2) 0.75949(8) 1.750000 0.031 Uiso 1 2 d DS U P . .
N12 N 0.7147(16) 0.6897(8) 0.750000 0.0505(18) Uani 1 2 d S T P . .
N13 N 0.5982(15) 0.7381(7) 0.750000 0.0505(18) Uani 1 2 d S T P . .
N14 N 0.8069(2) 0.79214(13) 0.750000 0.0505(18) Uani 1 2 d DS T P . .
H14A H 0.77509(16) 0.81029(11) 0.8154(7) 0.076 Uiso 0.5 1 d D U P . .
H14B H 0.85936(10) 0.78570(13) 0.8021(6) 0.076 Uiso 0.5 1 d D U P . .
N15 N 0.8563(7) 0.6342(4) 0.5455(16) 0.01524(19) Uani 1 1 d . . . . .
N16 N 1.1571(7) 0.6292(4) -0.0455(16) 0.01524(19) Uani 1 1 d . . . . .
C1 C 0.1720(13) 0.5367(7) 1.750000 0.0209(6) Uani 1 2 d S T P . .
H1 H 0.118764 0.551379 1.750000 0.025 Uiso 1 2 calc R U P . .
C2 C 0.1692(13) 0.4940(7) 1.750000 0.0209(6) Uani 1 2 d S T P . .
C3 C 0.2551(13) 0.4743(7) 1.750000 0.0209(6) Uani 1 2 d S T P . .
H3 H 0.257235 0.445788 1.750000 0.025 Uiso 1 2 calc R U P . .
C4 C 0.3246(13) 0.5354(7) 1.750000 0.0209(6) Uani 1 2 d S T P . .
H4 H 0.378338 0.549593 1.750000 0.025 Uiso 1 2 calc R U P . .
C5 C 0.4156(8) 0.6218(4) 1.4369(19) 0.01524(19) Uani 1 1 d . . . . .
C6 C 0.6034(8) 0.6146(4) 1.0617(19) 0.01524(19) Uani 1 1 d . . . . .
C7 C 0.735(2) 0.5294(9) 0.750000 0.0505(18) Uani 1 2 d S T P . .
H7 H 0.674419 0.536310 0.750000 0.061 Uiso 1 2 calc R U P . .
C8 C 0.7588(19) 0.4877(9) 0.750000 0.0505(18) Uani 1 2 d S T P . .
C9 C 0.8469(19) 0.4812(10) 0.750000 0.0505(18) Uani 1 2 d S T P . .
H9 H 0.864559 0.453906 0.750000 0.061 Uiso 1 2 calc R U P . .
C10 C 0.8789(19) 0.5479(9) 0.750000 0.0505(18) Uani 1 2 d S T P . .
H10 H 0.920757 0.568899 0.750000 0.061 Uiso 1 2 calc R U P . .
C11 C 0.3362(13) 0.7149(7) 1.750000 0.0209(6) Uani 1 2 d S T P . .
H11 H 0.389484 0.700310 1.750000 0.025 Uiso 1 2 calc R U P . .
C12 C 0.3400(13) 0.7596(7) 1.750000 0.0209(6) Uani 1 2 d S T P . .
C13 C 0.2592(13) 0.7754(7) 1.750000 0.0209(6) Uani 1 2 d S T P . .
H13 H 0.255844 0.803863 1.750000 0.025 Uiso 1 2 calc R U P . .
C14 C 0.1870(13) 0.7142(7) 1.750000 0.0209(6) Uani 1 2 d S T P . .
H14 H 0.134712 0.698870 1.750000 0.025 Uiso 1 2 calc R U P . .
C15 C 0.772(2) 0.7207(9) 0.750000 0.0505(18) Uani 1 2 d S T P . .
H15 H 0.832925 0.714865 0.750000 0.061 Uiso 1 2 calc R U P . .
C16 C 0.7460(19) 0.7609(9) 0.750000 0.0505(18) Uani 1 2 d S T P . .
C17 C 0.6572(19) 0.7688(10) 0.750000 0.0505(18) Uani 1 2 d S T P . .
H17 H 0.637186 0.795766 0.750000 0.061 Uiso 1 2 calc R U P . .
C18 C 0.628(2) 0.6994(9) 0.750000 0.0505(18) Uani 1 2 d S T P . .
H18 H 0.585886 0.678279 0.750000 0.061 Uiso 1 2 calc R U P . .
C19 C 0.9133(8) 0.6341(4) 0.4383(19) 0.01524(19) Uani 1 1 d . . . . .
C20 C 1.1006(8) 0.6302(4) 0.0569(19) 0.01524(19) Uani 1 1 d . . . . .
O2 O 0.995660 0.736329 1.250000 0.11(2) Uiso 0.25 1 d DS . P A -1
O1 O 0.489029 0.510520 1.250000 0.092(19) Uiso 0.25 1 d S . P B -1
H1A H 0.488720 0.533839 1.291549 0.138 Uiso 0.25 1 calc R U P B -1
C21 C 0.489469 0.512250 1.069429 0.014(11) Uiso 0.25 1 d . . P B -1
H21A H 0.533218 0.531809 1.030043 0.021 Uiso 0.25 1 calc R U P B -1
H21B H 0.431640 0.520453 1.026880 0.021 Uiso 0.25 1 calc R U P B -1
H21C H 0.503864 0.485736 1.021076 0.021 Uiso 0.25 1 calc R U P B -1
C22 C 0.987(4) 0.747(3) 1.066(4) 0.038(17) Uiso 0.25 1 d D . P A -1
H22A H 0.962871 0.724272 0.999745 0.057 Uiso 0.25 1 calc R U P A -1
H22B H 1.045076 0.753679 1.017838 0.057 Uiso 0.25 1 calc R U P A -1
H22C H 0.948601 0.770234 1.054614 0.057 Uiso 0.25 1 calc R U P 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 C5 1.959(13) 6_558 ?
Pt1 C5 1.959(13) . ?
Pt1 C6 1.993(13) . ?
Pt1 C6 1.993(13) 6_558 ?
Pt2 C19 1.965(13) . ?
Pt2 C19 1.965(13) 6_556 ?
Pt2 C20 2.009(13) . ?
Pt2 C20 2.009(13) 6_556 ?
Fe1 N1 2.267(19) . ?
Fe1 N4 2.151(11) 6_559 ?
Fe1 N4 2.151(11) . ?
Fe1 N9 2.226(19) . ?
Fe1 N16 2.123(11) 1_457 ?
Fe1 N16 2.123(11) 6_457 ?
Fe2 N5 2.150(11) 6_557 ?
Fe2 N5 2.150(11) . ?
Fe2 N6 2.19(2) . ?
Fe2 N12 2.23(2) . ?
Fe2 N15 2.138(11) 6_557 ?
Fe2 N15 2.138(11) . ?
N1 C1 1.37(3) . ?
N1 C4 1.32(3) . ?
N2 C3 1.30(3) . ?
N2 C4 1.34(3) . ?
N3 H3A 0.90000(11) . ?
N3 H3B 0.90000(12) . ?
N3 C2 1.34(2) . ?
N4 C5 1.169(17) . ?
N5 C6 1.134(17) . ?
N6 C7 1.33(4) . ?
N6 C10 1.31(4) . ?
N7 C9 1.33(4) . ?
N7 C10 1.38(4) . ?
N8 H8A 0.90009(11) 6_557 ?
N8 H8A 0.90000(12) . ?
N8 H8B 0.90000(11) . ?
N8 C8 1.36(3) . ?
N9 C11 1.27(3) . ?
N9 C14 1.30(3) . ?
N10 C13 1.33(3) . ?
N10 C14 1.35(3) . ?
N11 H11A 0.90000(11) . ?
N11 H11B 0.90000(11) . ?
N11 C12 1.27(2) . ?
N12 C15 1.33(4) . ?
N12 C18 1.35(4) . ?
N13 C17 1.34(3) . ?
N13 C18 1.34(4) . ?
N14 H14A 0.90000(11) . ?
N14 H14A 0.89998(11) 6_557 ?
N14 H14B 0.90000(13) . ?
N14 H14B 0.90001(13) 6_557 ?
N14 C16 1.37(3) . ?
N15 C19 1.163(17) . ?
N16 C20 1.135(17) . ?
C1 H1 0.9300 . ?
C1 C2 1.40(3) . ?
C2 C3 1.44(3) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.41(4) . ?
C8 C9 1.34(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.46(3) . ?
C12 C13 1.32(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.37(4) . ?
C16 C17 1.36(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
O2 C22 1.40(2) . ?
O1 H1A 0.8200 . ?
O1 C21 1.33048(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

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
C5 Pt1 C5 89.3(8) 6_558 . ?
C5 Pt1 C6 91.3(6) 6_558 . ?
C5 Pt1 C6 179.1(6) 6_558 6_558 ?
C5 Pt1 C6 179.1(6) . . ?
C5 Pt1 C6 91.3(6) . 6_558 ?
C6 Pt1 C6 88.1(8) 6_558 . ?
C19 Pt2 C19 89.7(8) 6_556 . ?
C19 Pt2 C20 90.1(6) . 6_556 ?
C19 Pt2 C20 90.1(6) 6_556 . ?
C19 Pt2 C20 178.4(6) . . ?
C19 Pt2 C20 178.4(6) 6_556 6_556 ?
C20 Pt2 C20 90.1(8) 6_556 . ?
N4 Fe1 N1 89.8(4) 6_559 . ?
N4 Fe1 N1 89.8(4) . . ?
N4 Fe1 N4 88.2(6) . 6_559 ?
N4 Fe1 N9 90.0(5) 6_559 . ?
N4 Fe1 N9 90.0(5) . . ?
N9 Fe1 N1 179.6(6) . . ?
N16 Fe1 N1 90.3(4) 6_457 . ?
N16 Fe1 N1 90.3(4) 1_457 . ?
N16 Fe1 N4 178.9(5) 6_457 6_559 ?
N16 Fe1 N4 90.8(4) 6_457 . ?
N16 Fe1 N4 178.9(5) 1_457 . ?
N16 Fe1 N4 90.8(4) 1_457 6_559 ?
N16 Fe1 N9 90.0(5) 1_457 . ?
N16 Fe1 N9 90.0(5) 6_457 . ?
N16 Fe1 N16 90.3(6) 6_457 1_457 ?
N5 Fe2 N5 89.2(6) . 6_557 ?
N5 Fe2 N6 91.4(6) . . ?
N5 Fe2 N6 91.4(6) 6_557 . ?
N5 Fe2 N12 87.4(5) 6_557 . ?
N5 Fe2 N12 87.4(5) . . ?
N6 Fe2 N12 178.2(9) . . ?
N15 Fe2 N5 90.6(4) 6_557 . ?
N15 Fe2 N5 179.7(5) 6_557 6_557 ?
N15 Fe2 N5 179.7(5) . . ?
N15 Fe2 N5 90.6(4) . 6_557 ?
N15 Fe2 N6 88.3(5) . . ?
N15 Fe2 N6 88.3(5) 6_557 . ?
N15 Fe2 N12 92.9(5) 6_557 . ?
N15 Fe2 N12 92.9(5) . . ?
N15 Fe2 N15 89.5(6) . 6_557 ?
C1 N1 Fe1 122.1(14) . . ?
C4 N1 Fe1 121.1(14) . . ?
C4 N1 C1 116.8(19) . . ?
C3 N2 C4 117.2(19) . . ?
H3A N3 H3B 112.885(19) . . ?
C2 N3 H3A 117.4(10) . . ?
C2 N3 H3B 129.7(10) . . ?
C5 N4 Fe1 176.8(12) . . ?
C6 N5 Fe2 169.2(12) . . ?
C7 N6 Fe2 122(2) . . ?
C10 N6 Fe2 121(2) . . ?
C10 N6 C7 117(3) . . ?
C9 N7 C10 111(3) . . ?
H8A N8 H8A 48.2(9) . 6_557 ?
H8A N8 H8B 112.885(19) . . ?
H8B N8 H8A 112.886(19) . 6_557 ?
C8 N8 H8A 124.3(11) . . ?
C8 N8 H8A 124.3(11) . 6_557 ?
C8 N8 H8B 116.7(13) . . ?
C11 N9 Fe1 123.2(15) . . ?
C11 N9 C14 121(2) . . ?
C14 N9 Fe1 115.8(14) . . ?
C13 N10 C14 116.0(18) . . ?
H11A N11 H11B 112.885(19) . . ?
C12 N11 H11A 133.2(10) . . ?
C12 N11 H11B 113.9(10) . . ?
C15 N12 Fe2 123(2) . . ?
C15 N12 C18 117(3) . . ?
C18 N12 Fe2 120(2) . . ?
C17 N13 C18 119(3) . . ?
H14A N14 H14A 64.7(8) . 6_557 ?
H14A N14 H14B 147.6(6) . 6_557 ?
H14A N14 H14B 112.885(18) . . ?
H14A N14 H14B 112.881(18) 6_557 6_557 ?
H14B N14 H14A 147.6(6) . 6_557 ?
H14B N14 H14B 50.4(6) . 6_557 ?
C16 N14 H14A 97.9(11) . . ?
C16 N14 H14A 97.9(11) . 6_557 ?
C16 N14 H14B 114.1(12) . 6_557 ?
C16 N14 H14B 114.1(12) . . ?
C19 N15 Fe2 170.5(12) . . ?
C20 N16 Fe1 176.5(11) . 1_653 ?
N1 C1 H1 119.2 . . ?
N1 C1 C2 121.6(19) . . ?
C2 C1 H1 119.2 . . ?
N3 C2 C1 124.6(18) . . ?
N3 C2 C3 120.6(19) . . ?
C1 C2 C3 114.8(19) . . ?
N2 C3 C2 123(2) . . ?
N2 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
N1 C4 N2 126.5(19) . . ?
N1 C4 H4 116.7 . . ?
N2 C4 H4 116.7 . . ?
N4 C5 Pt1 178.5(13) . . ?
N5 C6 Pt1 178.4(13) . . ?
N6 C7 H7 119.0 . . ?
N6 C7 C8 122(3) . . ?
C8 C7 H7 119.0 . . ?
N8 C8 C7 118(2) . . ?
C9 C8 N8 128(3) . . ?
C9 C8 C7 114(3) . . ?
N7 C9 C8 129(3) . . ?
N7 C9 H9 115.6 . . ?
C8 C9 H9 115.6 . . ?
N6 C10 N7 128(3) . . ?
N6 C10 H10 116.0 . . ?
N7 C10 H10 116.0 . . ?
N9 C11 H11 118.6 . . ?
N9 C11 C12 123(2) . . ?
C12 C11 H11 118.6 . . ?
N11 C12 C11 118.8(17) . . ?
N11 C12 C13 130(2) . . ?
C13 C12 C11 110.8(19) . . ?
N10 C13 H13 116.2 . . ?
C12 C13 N10 128(2) . . ?
C12 C13 H13 116.2 . . ?
N9 C14 N10 121.6(19) . . ?
N9 C14 H14 119.2 . . ?
N10 C14 H14 119.2 . . ?
N12 C15 H15 118.5 . . ?
N12 C15 C16 123(3) . . ?
C16 C15 H15 118.5 . . ?
C15 C16 N14 122(3) . . ?
C17 C16 N14 121(3) . . ?
C17 C16 C15 118(3) . . ?
N13 C17 C16 120(3) . . ?
N13 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
N12 C18 H18 118.6 . . ?
N13 C18 N12 123(3) . . ?
N13 C18 H18 118.6 . . ?
N15 C19 Pt2 177.7(12) . . ?
N16 C20 Pt2 176.5(12) . . ?
C21 O1 H1A 109.5 . . ?
O1 C21 H21A 109.5 . . ?
O1 C21 H21B 109.5 . . ?
O1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O2 C22 H22A 109.5 . . ?
O2 C22 H22B 109.5 . . ?
O2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 180.0 . . . . ?
Fe1 N1 C4 N2 180.0 . . . . ?
Fe1 N9 C11 C12 180.0 . . . . ?
Fe1 N9 C14 N10 180.0 . . . . ?
Fe2 N6 C7 C8 180.0 . . . . ?
Fe2 N6 C10 N7 180.0 . . . . ?
Fe2 N12 C15 C16 180.0 . . . . ?
Fe2 N12 C18 N13 180.0 . . . . ?
N1 C1 C2 N3 180.0 . . . . ?
N1 C1 C2 C3 0.0 . . . . ?
N3 C2 C3 N2 180.0 . . . . ?
N6 C7 C8 N8 180.0 . . . . ?
N6 C7 C8 C9 0.0 . . . . ?
N8 C8 C9 N7 180.0 . . . . ?
N9 C11 C12 N11 180.0 . . . . ?
N9 C11 C12 C13 0.0 . . . . ?
N11 C12 C13 N10 180.0 . . . . ?
N12 C15 C16 N14 180.0 . . . . ?
N12 C15 C16 C17 0.0 . . . . ?
N14 C16 C17 N13 180.0 . . . . ?
C1 N1 C4 N2 0.0 . . . . ?
C1 C2 C3 N2 0.0 . . . . ?
C3 N2 C4 N1 0.0 . . . . ?
C4 N1 C1 C2 0.0 . . . . ?
C4 N2 C3 C2 0.0 . . . . ?
C7 N6 C10 N7 0.0 . . . . ?
C7 C8 C9 N7 0.0 . . . . ?
C9 N7 C10 N6 0.0 . . . . ?
C10 N6 C7 C8 0.0 . . . . ?
C10 N7 C9 C8 0.0 . . . . ?
C11 N9 C14 N10 0.0 . . . . ?
C11 C12 C13 N10 0.0 . . . . ?
C13 N10 C14 N9 0.0 . . . . ?
C14 N9 C11 C12 0.0 . . . . ?
C14 N10 C13 C12 0.0 . . . . ?
C15 N12 C18 N13 0.0 . . . . ?
C15 C16 C17 N13 0.0 . . . . ?
C17 N13 C18 N12 0.0 . . . . ?
C18 N12 C15 C16 0.0 . . . . ?
C18 N13 C17 C16 0.0 . . . . ?

_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 4.184
_oxdiff_exptl_absorpt_empirical_full_min 0.606
####################################################################### 
# 
# 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_mo_rt327_5apmdpth2o_187k_0m
_database_code_depnum_ccdc_archive 'CCDC 2018391'
loop_
_audit_author_name
_audit_author_address
'Carlos Bartual-Murgui'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2020-09-17 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_mo_rt327_5apmdpth2o_187k_0m 
;
PROBLEM: Check Calcd Resid. Dens.  0.75A   From Pt1            12.50 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT971_mo_rt327_5apmdpth2o_187k_0m_2 
;
PROBLEM: Check Calcd Resid. Dens.  0.98A   From Pt1             8.26 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT971_mo_rt327_5apmdpth2o_187k_0m_3 
;
PROBLEM: Check Calcd Resid. Dens.  0.96A   From Pt1             3.70 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT972_mo_rt327_5apmdpth2o_187k_0m 
;
PROBLEM: Check Calcd Resid. Dens.  0.70A   From Pt1            -5.13 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT972_mo_rt327_5apmdpth2o_187k_0m_2 
;
PROBLEM: Check Calcd Resid. Dens.  1.42A   From Pt1            -4.83 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT097_mo_rt327_5apmdpth2o_187k_0m 
;
PROBLEM: Large Reported Max.  (Positive) Residual Density      12.34 eA-3
RESPONSE: The crystal may be damaged during the dehydration/readsorption/SCO processes. Nevertheless, this has not represented a problem to obtain good quality  structural data. 
;
_vrf_PLAT342_mo_rt327_5apmdpth2o_187k_0m 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.045 Ang.
RESPONSE: The crystal may be damaged during the dehydration/readsorption/SCO processes. Nevertheless, this has not represented a problem to obtain good quality  structural data. 
;
_vrf_PLAT971_mo_rt327_5apmdpth2o_187k_0m_4 
;
PROBLEM: Check Calcd Resid. Dens.  1.70A   From Pt1             3.45 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT972_mo_rt327_5apmdpth2o_187k_0m_3 
;
PROBLEM: Check Calcd Resid. Dens.  0.77A   From Pt1            -3.32 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Pt metal and the deterioration of the crystal during the SCO/dehydration/readsorption processes.
;
_vrf_PLAT977_mo_rt327_5apmdpth2o_187k_0m 
;
PROBLEM: Check Negative Difference Density on H4               -1.65 eA-3
RESPONSE: The crystal may be damaged during the dehydration process. Nevertheless, this has not represented a problem to obtain good quality  structural data. 
;
# Added during the CSD deposition process: Thursday 17 September 2020 12:29 PM
# end Validation Reply Form

_audit_creation_date             2020-09-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H10 Fe N10 Pt, 0.8(H2 O)'
_chemical_formula_sum            'C12 H11.60 Fe N10 O0.80 Pt'
_chemical_formula_weight         559.65
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   21.488(3)
_cell_length_b                   7.1993(8)
_cell_length_c                   14.6712(16)
_cell_angle_alpha                90
_cell_angle_beta                 131.584(3)
_cell_angle_gamma                90
_cell_volume                     1697.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6022
_cell_measurement_temperature    187(2)
_cell_measurement_theta_max      30.80
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.463
_shelx_estimated_absorpt_T_min   0.291
_exptl_absorpt_coefficient_mu    9.109
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.4109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1298 before and 0.0847 after correction. The Ratio of minimum to maximum transmission is 0.5507. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.190
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14692
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.216
_diffrn_reflns_theta_min         2.534
_diffrn_ambient_temperature      186.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2407
_reflns_number_total             2871
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         12.343
_refine_diff_density_min         -5.083
_refine_diff_density_rms         0.421
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2871
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0737
_refine_ls_restrained_S_all      1.139
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0265P)²+170.7754P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.1783
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All N(H,H) groups, All O(H,H) groups
2. Restrained distances
 H8B-N8
 0.9 with sigma of 0.001
 N8-H8A
 0.9 with sigma of 0.001
 N3-H3B
 0.9 with sigma of 0.001
 N3-H3A
 0.9 with sigma of 0.001
 O1-H1A
 0.9 with sigma of 0.0001
 H1B-O1
 0.9 with sigma of 0.0001
 H8A-O1
 2.18 with sigma of 0.0001
 H8B-H8A
 1.5 with sigma of 0.0001
 H3B-H3A
 1.5 with sigma of 0.001
 H3A-N7_$1
 2.18 with sigma of 0.001
 H1B-H1A
 1.45 with sigma of 0.0001
3. Others
 Fixed Sof: O1(0.4) H1A(0.4) H1B(0.4) H3B(0.5) H8B(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C7(H7), C9(H9), C10(H10)
;
_atom_sites_solution_hydrogens   mixed
_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 0.51405(4) 0.500000 0.76973(6) 0.01907(18) Uani 1 2 d S T P . .
Fe1 Fe 0.500000 1.000000 1.000000 0.0177(6) Uani 1 4 d S T P . .
Fe2 Fe 0.500000 0.000000 0.500000 0.0181(6) Uani 1 4 d S T P . .
O1 O 0.23469(13) 0.1277(4) 0.01888(17) 0.063(9) Uiso 0.4 1 d D . P A -1
H1A H 0.2583(5) 0.0204(4) 0.0598(3) 0.095 Uiso 0.4 1 d D U P B -1
H1B H 0.2262(2) 0.1198(9) -0.04985(17) 0.095 Uiso 0.4 1 d D U P C -1
N1 N 0.3749(11) 1.000000 0.8793(16) 0.031(3) Uani 1 2 d S T P . .
N2 N 0.2529(13) 1.000000 0.851(2) 0.056(5) Uani 1 2 d S T P . .
N3 N 0.1974(8) 1.000000 0.5634(14) 0.050(5) Uani 1 2 d DS T P . .
H3A H 0.2374(8) 1.000000 0.5594(14) 0.076 Uiso 1 2 d DS U P . .
H3B H 0.1501(13) 1.055(7) 0.499(3) 0.076 Uiso 0.5 1 d D U P . .
N4 N 0.5021(7) 0.8083(13) 0.9089(9) 0.026(2) Uani 1 1 d . . . . .
N5 N 0.5213(8) 0.2046(15) 0.6205(11) 0.035(3) Uani 1 1 d . . . . .
N6 N 0.3689(11) 0.000000 0.4179(15) 0.032(3) Uani 1 2 d S T P . .
N7 N 0.2711(10) 0.000000 0.4482(14) 0.051(5) Uani 1 2 d S T P . .
N8 N 0.1665(6) 0.000000 0.1299(7) 0.068(7) Uani 1 2 d DS T P . .
H8A H 0.17270(13) 0.000000 0.0750(2) 0.101 Uiso 1 2 d DS U P . .
H8B H 0.1453(2) 0.1072(8) 0.1307(3) 0.101 Uiso 0.5 1 d D U P . .
C1 C 0.3302(14) 1.000000 0.7628(19) 0.035(4) Uani 1 2 d S T P . .
H1 H 0.357532 1.000000 0.731934 0.042 Uiso 1 2 calc R U P . .
C2 C 0.2408(13) 1.000000 0.6777(18) 0.035(4) Uani 1 2 d S T P . .
C3 C 0.2013(16) 1.000000 0.730(2) 0.041(5) Uani 1 2 d S T P . .
H3 H 0.142635 1.000000 0.680784 0.050 Uiso 1 2 calc R U P . .
C4 C 0.3328(15) 1.000000 0.920(2) 0.040(5) Uani 1 2 d S T P . .
H4 H 0.365118 1.000000 1.005524 0.048 Uiso 1 2 calc R U P . .
C5 C 0.5062(7) 0.6955(15) 0.8570(10) 0.020(2) Uani 1 1 d . . . . .
C6 C 0.5197(8) 0.3100(16) 0.6782(11) 0.024(2) Uani 1 1 d . . . . .
C7 C 0.3075(18) 0.000000 0.303(2) 0.047(6) Uani 1 2 d S T P . .
H7 H 0.320729 0.000000 0.253227 0.056 Uiso 1 2 calc R U P . .
C8 C 0.2265(14) 0.000000 0.246(2) 0.043(5) Uani 1 2 d S T P . .
C9 C 0.2106(14) 0.000000 0.327(2) 0.040(5) Uani 1 2 d S T P . .
H9 H 0.154515 0.000000 0.293130 0.048 Uiso 1 2 calc R U P . .
C10 C 0.3487(14) 0.000000 0.490(2) 0.041(5) Uani 1 2 d S T P . .
H10 H 0.393344 0.000000 0.575363 0.049 Uiso 1 2 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C5 1.983(10) . ?
Pt1 C5 1.983(10) 6_565 ?
Pt1 C6 1.976(12) 6_565 ?
Pt1 C6 1.976(12) . ?
Fe1 N1 2.010(17) 5_677 ?
Fe1 N1 2.010(17) . ?
Fe1 N4 1.942(10) 6_575 ?
Fe1 N4 1.942(10) 2_657 ?
Fe1 N4 1.942(10) 5_677 ?
Fe1 N4 1.942(10) . ?
Fe2 N5 2.105(11) 2_656 ?
Fe2 N5 2.105(11) 6 ?
Fe2 N5 2.105(11) 5_656 ?
Fe2 N5 2.105(11) . ?
Fe2 N6 2.210(17) . ?
Fe2 N6 2.210(17) 5_656 ?
O1 H1A 0.90000(13) . ?
O1 H1B 0.90000(15) . ?
N1 C1 1.29(3) . ?
N1 C4 1.37(2) . ?
N2 C3 1.33(3) . ?
N2 C4 1.29(3) . ?
N3 H3A 0.9000(10) . ?
N3 H3B 0.9000(10) . ?
N3 H3B 0.9000(11) 6_575 ?
N3 C2 1.27(2) . ?
N4 C5 1.157(14) . ?
N5 C6 1.155(16) . ?
N6 C7 1.27(3) . ?
N6 C10 1.38(3) . ?
N7 C9 1.33(3) . ?
N7 C10 1.34(2) . ?
N8 H8A 0.9000(10) . ?
N8 H8B 0.9000(10) . ?
N8 H8B 0.9000(10) 6 ?
N8 C8 1.28(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.44(3) . ?
C2 C3 1.48(3) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.34(4) . ?
C8 C9 1.45(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 Pt1 C5 90.4(6) . 6_565 ?
C6 Pt1 C5 91.0(4) . 6_565 ?
C6 Pt1 C5 91.0(4) 6_565 . ?
C6 Pt1 C5 178.2(5) 6_565 6_565 ?
C6 Pt1 C5 178.2(5) . . ?
C6 Pt1 C6 87.6(7) . 6_565 ?
N1 Fe1 N1 180.0 . 5_677 ?
N4 Fe1 N1 88.8(5) 2_657 . ?
N4 Fe1 N1 91.2(5) 5_677 5_677 ?
N4 Fe1 N1 88.8(5) 5_677 . ?
N4 Fe1 N1 91.2(5) 2_657 5_677 ?
N4 Fe1 N1 91.2(5) 6_575 . ?
N4 Fe1 N1 91.2(5) . . ?
N4 Fe1 N1 88.8(5) . 5_677 ?
N4 Fe1 N1 88.8(5) 6_575 5_677 ?
N4 Fe1 N4 180.0 6_575 2_657 ?
N4 Fe1 N4 90.6(5) 6_575 . ?
N4 Fe1 N4 180.0(8) 5_677 . ?
N4 Fe1 N4 90.6(5) 5_677 2_657 ?
N4 Fe1 N4 89.4(5) 2_657 . ?
N4 Fe1 N4 89.4(5) 5_677 6_575 ?
N5 Fe2 N5 180.0(4) . 5_656 ?
N5 Fe2 N5 91.2(6) . 2_656 ?
N5 Fe2 N5 91.2(6) 5_656 6 ?
N5 Fe2 N5 180.0 6 2_656 ?
N5 Fe2 N5 88.8(6) 5_656 2_656 ?
N5 Fe2 N5 88.8(6) . 6 ?
N5 Fe2 N6 93.1(5) . 5_656 ?
N5 Fe2 N6 86.9(5) 6 . ?
N5 Fe2 N6 93.1(5) 5_656 . ?
N5 Fe2 N6 86.9(5) 5_656 5_656 ?
N5 Fe2 N6 93.1(5) 2_656 . ?
N5 Fe2 N6 86.9(5) 2_656 5_656 ?
N5 Fe2 N6 86.9(5) . . ?
N5 Fe2 N6 93.1(5) 6 5_656 ?
N6 Fe2 N6 180.0 . 5_656 ?
H1A O1 H1B 107.328(17) . . ?
C1 N1 Fe1 123.5(15) . . ?
C1 N1 C4 117(2) . . ?
C4 N1 Fe1 119.9(15) . . ?
C4 N2 C3 123(2) . . ?
H3A N3 H3B 112.89(18) . 6_575 ?
H3A N3 H3B 112.88(19) . . ?
H3B N3 H3B 53(8) . 6_575 ?
C2 N3 H3A 101.0(19) . . ?
C2 N3 H3B 136(3) . 6_575 ?
C2 N3 H3B 136(3) . . ?
C5 N4 Fe1 177.6(10) . . ?
C6 N5 Fe2 168.5(12) . . ?
C7 N6 Fe2 123.3(16) . . ?
C7 N6 C10 116(2) . . ?
C10 N6 Fe2 121.2(14) . . ?
C9 N7 C10 115.0(17) . . ?
H8A N8 H8B 112.88(14) . 6 ?
H8A N8 H8B 112.89(14) . . ?
H8B N8 H8B 118.0(14) . 6 ?
C8 N8 H8A 124.8(14) . . ?
C8 N8 H8B 93.2(7) . 6 ?
C8 N8 H8B 93.2(7) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 123(2) . . ?
C2 C1 H1 118.6 . . ?
N3 C2 C1 122(2) . . ?
N3 C2 C3 121.2(19) . . ?
C1 C2 C3 116.5(19) . . ?
N2 C3 C2 116(2) . . ?
N2 C3 H3 122.0 . . ?
C2 C3 H3 122.0 . . ?
N1 C4 H4 117.4 . . ?
N2 C4 N1 125(2) . . ?
N2 C4 H4 117.4 . . ?
N4 C5 Pt1 179.3(8) . . ?
N5 C6 Pt1 176.9(11) . . ?
N6 C7 H7 116.2 . . ?
N6 C7 C8 128(2) . . ?
C8 C7 H7 116.2 . . ?
N8 C8 C7 126(2) . . ?
N8 C8 C9 121.0(19) . . ?
C7 C8 C9 113(2) . . ?
N7 C9 C8 123.0(19) . . ?
N7 C9 H9 118.5 . . ?
C8 C9 H9 118.5 . . ?
N6 C10 H10 117.2 . . ?
N7 C10 N6 126(2) . . ?
N7 C10 H10 117.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 180.000(10) . . . . ?
Fe1 N1 C4 N2 180.000(14) . . . . ?
Fe2 N6 C7 C8 180.000(5) . . . . ?
Fe2 N6 C10 N7 180.000(5) . . . . ?
N1 C1 C2 N3 180.000(8) . . . . ?
N1 C1 C2 C3 0.000(16) . . . . ?
N3 C2 C3 N2 180.000(13) . . . . ?
N6 C7 C8 N8 180.000(7) . . . . ?
N6 C7 C8 C9 0.000(8) . . . . ?
N8 C8 C9 N7 180.000(5) . . . . ?
C1 N1 C4 N2 0.00(2) . . . . ?
C1 C2 C3 N2 0.000(14) . . . . ?
C3 N2 C4 N1 0.00(2) . . . . ?
C4 N1 C1 C2 0.000(15) . . . . ?
C4 N2 C3 C2 0.000(17) . . . . ?
C7 N6 C10 N7 0.000(9) . . . . ?
C7 C8 C9 N7 0.000(6) . . . . ?
C9 N7 C10 N6 0.000(9) . . . . ?
C10 N6 C7 C8 0.000(7) . . . . ?
C10 N7 C9 C8 0.000(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rt312_nh2pympdmeoh_260k
_database_code_depnum_ccdc_archive 'CCDC 2018393'
loop_
_audit_author_name
_audit_author_address
'Carlos Bartual-Murgui'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2020-09-17 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT342_rt312_nh2pympdmeoh_260k 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02375 Ang.
RESPONSE: The crystal may be damaged during the dehydration process. Nevertheless, this has not represented a problem to obtain good quality  structural data. 
;
_vrf_PLAT910_rt312_nh2pympdmeoh_260k 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note
RESPONSE: The unit cell is relatively large and Mo radiation was used.  Therefore several reflections were probably stopped by the beam stop.  Nevertheless, this has not represented a problem to obtain good quality  structural data.
;
# Added during the CSD deposition process: Thursday 17 September 2020 12:29 PM
# end Validation Reply Form

_audit_creation_date             2020-09-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H10 Fe N10 Pd, 0.5(C H4 O)'
_chemical_formula_sum            'C12.50 H12 Fe N10 O0.50 Pd'
_chemical_formula_weight         472.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, z'

_cell_length_a                   15.0184(12)
_cell_length_b                   32.5156(18)
_cell_length_c                   7.3514(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3589.9(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    911
_cell_measurement_temperature    260.0(2)
_cell_measurement_theta_max      26.7370
_cell_measurement_theta_min      3.9600
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.810
_exptl_absorpt_coefficient_mu    1.830
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0845
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.835
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9664
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.982
_diffrn_reflns_theta_min         3.300
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      260.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00 -62.00   1.00   30.00    --  -14.81-178.00  60.00   26
  2  ω    -57.00  57.00   1.00   30.00    --  -14.81  19.00-180.00  114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0162461000
_diffrn_orient_matrix_UB_12      0.0133803000
_diffrn_orient_matrix_UB_13      0.0685554000
_diffrn_orient_matrix_UB_21      -0.0422743000
_diffrn_orient_matrix_UB_22      0.0003913000
_diffrn_orient_matrix_UB_23      -0.0430863000
_diffrn_orient_matrix_UB_31      -0.0135657000
_diffrn_orient_matrix_UB_32      -0.0172113000
_diffrn_orient_matrix_UB_33      0.0523726000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1884
_reflns_number_total             3897
_reflns_odcompleteness_completeness 99.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.012
_refine_diff_density_min         -1.507
_refine_diff_density_rms         0.187
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         3897
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.1491
_refine_ls_R_factor_gt           0.0816
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0848P)²+25.2612P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2037
_refine_ls_wR_factor_ref         0.2498
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H3A,H3B} of N3
 At 1.5 times of:
  All C(H,H,H) groups, {H11A,H11B} of N11, {H14A,H14B} of N14, {H8A,H8B} of
  N8, All O(H) groups
2. Restrained distances
 O1-C21
 1.4 with sigma of 0.02
 N14-H14A_$1
 0.9 with sigma of 0.0001
 H14B_$1-N14
 0.9 with sigma of 0.0001
 N8-H8B
 0.9 with sigma of 0.0001
 N8-H8A
 0.9 with sigma of 0.0001
 H14B_$1-H14A_$1
 1.5 with sigma of 0.0001
 H14A-O2_$2
 2.2 with sigma of 0.0001
 N11_$1-H11A_$1
 0.9 with sigma of 0.0001
 H11A_$1-H11B_$1
 1.5 with sigma of 0.0001
 N11_$1-H11B_$1
 0.9 with sigma of 0.0001
 H8A-H8B
 1.5 with sigma of 0.0001
3. Uiso/Uaniso restraints and constraints
Uanis(N11) = Uanis(C12) = Uanis(C13) = Uanis(N10) = Uanis(C14) = Uanis(N9) =
Uanis(C11)
Uanis(N8) = Uanis(C8) = Uanis(C9) = Uanis(N7) = Uanis(C10) = Uanis(N6) =
Uanis(C7)
Uanis(N14) = Uanis(C16) = Uanis(C15) = Uanis(N12) = Uanis(C18) = Uanis(N13) =
Uanis(C17)
Uanis(N1) = Uanis(C4) = Uanis(N2) = Uanis(C3) = Uanis(C2) = Uanis(C1) =
Uanis(N3)
4. Others
 Fixed Sof: H8B(0.5) H11B(0.5) H14A(0.5) O2(0.25) H2(0.25) C22(0.25)
 H22A(0.25) H22B(0.25) H22C(0.25) O1(0.25) H1A(0.25) C21(0.25) H21A(0.25)
 H21B(0.25) H21C(0.25)
 Fixed X: O2(0.496119) C22(0.484519) O1(1.01363)
 Fixed Y: O2(0.7643) C22(0.762381) O1(0.484839)
 Fixed Z: O2(1.25) C22(1.05867) O1(1.25)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C7(H7), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18)
5.b X=CH2 refined with riding coordinates:
 N3(H3A,H3B)
5.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C21(H21A,H21B,H21C)
5.d Idealised tetrahedral OH refined as rotating group:
 O2(H2), O1(H1A)
;
_atom_sites_solution_hydrogens   mixed
_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 0.50601(7) 0.63272(3) 0.750000 0.0156(4) Uani 1 2 d S T P . .
Pd2 Pd 0.00788(6) 0.61627(3) -0.250000 0.0146(4) Uani 1 2 d S T P . .
Fe1 Fe 0.75721(13) 0.62579(6) 1.250000 0.0146(5) Uani 1 2 d S T P . .
Fe2 Fe 0.25661(13) 0.62264(6) 0.250000 0.0157(5) Uani 1 2 d S T P . .
N1 N 0.7478(9) 0.5579(4) 1.250000 0.0495(19) Uani 1 2 d S T P . .
N2 N 0.8303(9) 0.4944(4) 1.250000 0.0495(19) Uani 1 2 d S T P . .
N3 N 0.5980(9) 0.4736(4) 1.250000 0.0495(19) Uani 1 2 d S T P . .
H3A H 0.598126 0.447136 1.250000 0.059 Uiso 1 2 calc R U P . .
H3B H 0.548296 0.486746 1.250000 0.059 Uiso 1 2 calc R U P . .
N4 N 0.6556(6) 0.6278(3) 1.0447(14) 0.029(2) Uani 1 1 d . . . . .
N5 N 0.3572(6) 0.6318(3) 0.4543(14) 0.026(2) Uani 1 1 d . . . . .
N6 N 0.2947(10) 0.5567(4) 0.250000 0.0455(17) Uani 1 2 d S T P . .
N7 N 0.4086(10) 0.5065(4) 0.250000 0.0455(17) Uani 1 2 d S T P . .
N8 N 0.1979(2) 0.45679(7) 0.250000 0.0455(17) Uani 1 2 d DS T P . .
H8A H 0.2065(3) 0.42940(7) 0.250000 0.068 Uiso 1 2 d DS U P . .
H8B H 0.1529(2) 0.46465(11) 0.3228(6) 0.068 Uiso 0.5 1 d D U P . .
N9 N 0.7630(10) 0.6941(4) 1.250000 0.052(2) Uani 1 2 d S T P . .
N10 N 0.6805(10) 0.7565(4) 1.250000 0.052(2) Uani 1 2 d S T P . .
N11 N 0.9138(5) 0.77719(6) 1.250000 0.052(2) Uani 1 2 d S T P . .
H11A H 0.9097(7) 0.80480(7) 1.250000 0.078 Uiso 1 2 d S U P . .
H11B H 0.9342(5) 0.76704(11) 1.1440(4) 0.078 Uiso 0.5 1 d . U P . .
N12 N 0.2135(11) 0.6883(4) 0.250000 0.054(2) Uani 1 2 d S T P . .
N13 N 0.0965(10) 0.7368(4) 0.250000 0.054(2) Uani 1 2 d S T P . .
N14 N 0.30975(18) 0.78857(7) 0.250000 0.054(2) Uani 1 2 d DS T P . .
H14A H 0.36212(10) 0.78809(12) 0.3095(5) 0.081 Uiso 0.5 1 d D U P . .
H14B H 0.2841(2) 0.81359(9) 0.250000 0.081 Uiso 1 2 d S U P . .
N15 N 0.1583(6) 0.6113(3) 0.0444(14) 0.030(2) Uani 1 1 d . . . . .
N16 N -0.1399(6) 0.6231(3) -0.5452(13) 0.027(2) Uani 1 1 d . . . . .
C1 C 0.6730(12) 0.5368(5) 1.250000 0.0495(19) Uani 1 2 d S T P . .
H1 H 0.619017 0.550816 1.250000 0.059 Uiso 1 2 calc R U P . .
C2 C 0.6726(12) 0.4936(5) 1.250000 0.0495(19) Uani 1 2 d S T P . .
C3 C 0.7553(11) 0.4745(5) 1.250000 0.0495(19) Uani 1 2 d S T P . .
H3 H 0.757045 0.445954 1.250000 0.059 Uiso 1 2 calc R U P . .
C4 C 0.8240(12) 0.5350(5) 1.250000 0.0495(19) Uani 1 2 d S T P . .
H4 H 0.877308 0.549583 1.250000 0.059 Uiso 1 2 calc R U P . .
C5 C 0.6018(7) 0.6305(3) 0.9400(16) 0.020(3) Uani 1 1 d . . . . .
C6 C 0.4123(7) 0.6327(3) 0.5590(17) 0.023(3) Uani 1 1 d . . . . .
C7 C 0.2324(12) 0.5274(5) 0.250000 0.0455(17) Uani 1 2 d S T P . .
H7 H 0.172389 0.534332 0.250000 0.055 Uiso 1 2 calc R U P . .
C8 C 0.2584(12) 0.4862(5) 0.250000 0.0455(17) Uani 1 2 d S T P . .
C9 C 0.3514(12) 0.4785(5) 0.250000 0.0455(17) Uani 1 2 d S T P . .
H9 H 0.370859 0.451376 0.250000 0.055 Uiso 1 2 calc R U P . .
C10 C 0.3794(12) 0.5455(5) 0.250000 0.0455(17) Uani 1 2 d S T P . .
H10 H 0.422042 0.566252 0.250000 0.055 Uiso 1 2 calc R U P . .
C11 C 0.8373(13) 0.7142(5) 1.250000 0.052(2) Uani 1 2 d S T P . .
H11 H 0.891179 0.700078 1.250000 0.063 Uiso 1 2 calc R U P . .
C12 C 0.8364(13) 0.7581(5) 1.250000 0.052(2) Uani 1 2 d S T P . .
C13 C 0.7564(12) 0.7761(5) 1.250000 0.052(2) Uani 1 2 d S T P . .
H13 H 0.754601 0.804653 1.250000 0.063 Uiso 1 2 calc R U P . .
C14 C 0.6863(13) 0.7149(5) 1.250000 0.052(2) Uani 1 2 d S T P . .
H14 H 0.633603 0.699885 1.250000 0.063 Uiso 1 2 calc R U P . .
C15 C 0.2744(13) 0.7184(5) 0.250000 0.054(2) Uani 1 2 d S T P . .
H15 H 0.334773 0.711964 0.250000 0.065 Uiso 1 2 calc R U P . .
C16 C 0.2476(12) 0.7590(5) 0.250000 0.054(2) Uani 1 2 d S T P . .
C17 C 0.1577(13) 0.7658(5) 0.250000 0.054(2) Uani 1 2 d S T P . .
H17 H 0.138343 0.792961 0.250000 0.065 Uiso 1 2 calc R U P . .
C18 C 0.1291(13) 0.6988(5) 0.250000 0.054(2) Uani 1 2 d S T P . .
H18 H 0.087881 0.677500 0.250000 0.065 Uiso 1 2 calc R U P . .
C19 C 0.1020(7) 0.6135(3) -0.0596(16) 0.023(3) Uani 1 1 d . . . . .
C20 C -0.0841(7) 0.6209(3) -0.4378(15) 0.019(2) Uani 1 1 d . . . . .
O2 O 0.496119 0.764300 1.250000 0.082(11) Uiso 0.25 1 d S . P A -1
H2 H 0.492002 0.788255 1.283841 0.123 Uiso 0.25 1 calc R U P A -1
C22 C 0.484519 0.762381 1.058670 0.048(15) Uiso 0.25 1 d . . P A -1
H22A H 0.529569 0.778624 1.000178 0.071 Uiso 0.25 1 calc R U P A -1
H22B H 0.426783 0.772882 1.027314 0.071 Uiso 0.25 1 calc R U P A -1
H22C H 0.489356 0.734337 1.019047 0.071 Uiso 0.25 1 calc R U P A -1
O1 O 1.013630 0.484839 1.250000 0.090(11) Uiso 0.25 1 d DS . P B -1
H1A H 0.997818 0.461913 1.283404 0.135 Uiso 0.25 1 calc R U P B -1
C21 C 1.011(4) 0.4868(14) 1.063(3) 0.040(13) Uiso 0.25 1 d D . P B -1
H21A H 1.066170 0.476834 1.014465 0.060 Uiso 0.25 1 calc R U P B -1
H21B H 1.002155 0.514824 1.026140 0.060 Uiso 0.25 1 calc R U P B -1
H21C H 0.962807 0.470195 1.019183 0.060 Uiso 0.25 1 calc R U P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C5 2.007(11) 6_557 ?
Pd1 C5 2.007(11) . ?
Pd1 C6 1.989(12) . ?
Pd1 C6 1.989(12) 6_557 ?
Pd2 C19 1.991(12) . ?
Pd2 C19 1.991(12) 6 ?
Pd2 C20 1.959(11) . ?
Pd2 C20 1.959(11) 6 ?
Fe1 N1 2.213(13) . ?
Fe1 N4 2.147(10) 6_558 ?
Fe1 N4 2.147(10) . ?
Fe1 N9 2.224(14) . ?
Fe1 N16 2.159(10) 6_656 ?
Fe1 N16 2.159(10) 1_657 ?
Fe2 N5 2.151(10) 6_556 ?
Fe2 N5 2.151(10) . ?
Fe2 N6 2.219(14) . ?
Fe2 N12 2.229(14) . ?
Fe2 N15 2.145(10) 6_556 ?
Fe2 N15 2.145(10) . ?
N1 C1 1.317(19) . ?
N1 C4 1.363(19) . ?
N2 C3 1.30(2) . ?
N2 C4 1.33(2) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N3 C2 1.30(2) . ?
N4 C5 1.120(13) . ?
N5 C6 1.130(14) . ?
N6 C7 1.34(2) . ?
N6 C10 1.32(2) . ?
N7 C9 1.25(2) . ?
N7 C10 1.34(2) . ?
N8 H8A 0.90000(11) . ?
N8 H8B 0.90000(11) . ?
N8 H8B 0.89997(11) 6_556 ?
N8 C8 1.318(18) . ?
N9 C11 1.29(2) . ?
N9 C14 1.34(2) . ?
N10 C13 1.31(2) . ?
N10 C14 1.35(2) . ?
N11 H11A 0.90000(12) . ?
N11 H11B 0.89995(11) 6_558 ?
N11 H11B 0.90000(11) . ?
N11 C12 1.318(19) . ?
N12 C15 1.34(2) . ?
N12 C18 1.31(2) . ?
N13 C17 1.32(2) . ?
N13 C18 1.33(2) . ?
N14 H14A 0.90000(13) . ?
N14 H14A 0.90000(13) 6_556 ?
N14 H14B 0.90000(12) . ?
N14 C16 1.341(18) . ?
N15 C19 1.142(13) . ?
N16 C20 1.154(13) . ?
C1 H1 0.9300 . ?
C1 C2 1.40(2) . ?
C2 C3 1.39(2) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.39(2) . ?
C8 C9 1.42(2) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.43(2) . ?
C12 C13 1.34(2) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.38(2) . ?
C16 C17 1.37(2) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
O2 H2 0.8200 . ?
O2 C22 1.41867(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
O1 H1A 0.8200 . ?
O1 C21 1.374(19) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

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
C5 Pd1 C5 88.2(6) 6_557 . ?
C6 Pd1 C5 177.8(4) 6_557 6_557 ?
C6 Pd1 C5 90.9(5) . 6_557 ?
C6 Pd1 C5 90.9(5) 6_557 . ?
C6 Pd1 C5 177.8(4) . . ?
C6 Pd1 C6 89.9(6) 6_557 . ?
C19 Pd2 C19 89.4(6) 6 . ?
C20 Pd2 C19 178.1(4) . . ?
C20 Pd2 C19 90.5(5) . 6 ?
C20 Pd2 C19 90.5(5) 6 . ?
C20 Pd2 C19 178.1(4) 6 6 ?
C20 Pd2 C20 89.6(6) 6 . ?
N1 Fe1 N9 178.6(6) . . ?
N4 Fe1 N1 89.1(4) 6_558 . ?
N4 Fe1 N1 89.1(4) . . ?
N4 Fe1 N4 89.3(5) 6_558 . ?
N4 Fe1 N9 89.9(4) . . ?
N4 Fe1 N9 89.9(4) 6_558 . ?
N4 Fe1 N16 179.3(4) 6_558 6_656 ?
N4 Fe1 N16 91.1(3) . 6_656 ?
N4 Fe1 N16 91.1(3) 6_558 1_657 ?
N4 Fe1 N16 179.3(4) . 1_657 ?
N16 Fe1 N1 90.3(4) 1_657 . ?
N16 Fe1 N1 90.3(4) 6_656 . ?
N16 Fe1 N9 90.7(4) 1_657 . ?
N16 Fe1 N9 90.7(4) 6_656 . ?
N16 Fe1 N16 88.5(5) 1_657 6_656 ?
N5 Fe2 N5 88.6(5) . 6_556 ?
N5 Fe2 N6 87.3(4) 6_556 . ?
N5 Fe2 N6 87.3(4) . . ?
N5 Fe2 N12 94.0(4) 6_556 . ?
N5 Fe2 N12 94.0(4) . . ?
N6 Fe2 N12 178.1(6) . . ?
N15 Fe2 N5 90.9(3) . 6_556 ?
N15 Fe2 N5 177.9(4) 6_556 6_556 ?
N15 Fe2 N5 90.9(3) 6_556 . ?
N15 Fe2 N5 177.9(4) . . ?
N15 Fe2 N6 90.7(4) . . ?
N15 Fe2 N6 90.7(4) 6_556 . ?
N15 Fe2 N12 88.0(4) 6_556 . ?
N15 Fe2 N12 88.0(4) . . ?
N15 Fe2 N15 89.6(5) . 6_556 ?
C1 N1 Fe1 125.0(12) . . ?
C1 N1 C4 115.6(14) . . ?
C4 N1 Fe1 119.3(11) . . ?
C3 N2 C4 115.7(15) . . ?
H3A N3 H3B 120.0 . . ?
C2 N3 H3A 120.0 . . ?
C2 N3 H3B 120.0 . . ?
C5 N4 Fe1 176.9(9) . . ?
C6 N5 Fe2 173.2(9) . . ?
C7 N6 Fe2 120.6(12) . . ?
C10 N6 Fe2 121.0(12) . . ?
C10 N6 C7 118.4(15) . . ?
C9 N7 C10 117.6(17) . . ?
H8A N8 H8B 112.891(18) . 6_556 ?
H8A N8 H8B 112.885(18) . . ?
H8B N8 H8B 73.0(7) . 6_556 ?
C8 N8 H8A 128.2(9) . . ?
C8 N8 H8B 108.2(7) . . ?
C8 N8 H8B 108.2(7) . 6_556 ?
C11 N9 Fe1 122.6(12) . . ?
C11 N9 C14 119.4(15) . . ?
C14 N9 Fe1 118.1(12) . . ?
C13 N10 C14 115.5(16) . . ?
H11A N11 H11B 112.878(19) . 6_558 ?
H11A N11 H11B 112.885(19) . . ?
H11B N11 H11B 120.0(8) . 6_558 ?
C12 N11 H11A 114.1(11) . . ?
C12 N11 H11B 97.3(6) . . ?
C12 N11 H11B 97.3(6) . 6_558 ?
C15 N12 Fe2 120.1(13) . . ?
C18 N12 Fe2 122.0(12) . . ?
C18 N12 C15 117.8(16) . . ?
C17 N13 C18 114.1(17) . . ?
H14A N14 H14A 58.1(5) . 6_556 ?
H14A N14 H14B 112.886(18) . . ?
H14B N14 H14A 112.886(19) . 6_556 ?
C16 N14 H14A 126.6(7) . . ?
C16 N14 H14A 126.6(7) . 6_556 ?
C16 N14 H14B 110.5(8) . . ?
C19 N15 Fe2 166.0(9) . . ?
C20 N16 Fe1 178.4(10) . 1_453 ?
N1 C1 H1 119.2 . . ?
N1 C1 C2 121.6(16) . . ?
C2 C1 H1 119.2 . . ?
N3 C2 C1 120.4(16) . . ?
N3 C2 C3 123.3(16) . . ?
C3 C2 C1 116.3(16) . . ?
N2 C3 C2 123.7(16) . . ?
N2 C3 H3 118.2 . . ?
C2 C3 H3 118.2 . . ?
N1 C4 H4 116.5 . . ?
N2 C4 N1 127.1(16) . . ?
N2 C4 H4 116.5 . . ?
N4 C5 Pd1 177.4(10) . . ?
N5 C6 Pd1 177.5(10) . . ?
N6 C7 H7 120.3 . . ?
N6 C7 C8 119.4(17) . . ?
C8 C7 H7 120.3 . . ?
N8 C8 C7 120.3(16) . . ?
N8 C8 C9 123.4(15) . . ?
C7 C8 C9 116.3(16) . . ?
N7 C9 C8 123.2(17) . . ?
N7 C9 H9 118.4 . . ?
C8 C9 H9 118.4 . . ?
N6 C10 N7 125.1(17) . . ?
N6 C10 H10 117.5 . . ?
N7 C10 H10 117.5 . . ?
N9 C11 H11 120.1 . . ?
N9 C11 C12 119.7(17) . . ?
C12 C11 H11 120.1 . . ?
N11 C12 C11 117.5(16) . . ?
N11 C12 C13 126.0(16) . . ?
C13 C12 C11 116.5(18) . . ?
N10 C13 C12 124.9(18) . . ?
N10 C13 H13 117.6 . . ?
C12 C13 H13 117.6 . . ?
N9 C14 N10 124.0(17) . . ?
N9 C14 H14 118.0 . . ?
N10 C14 H14 118.0 . . ?
N12 C15 H15 120.0 . . ?
N12 C15 C16 120.0(18) . . ?
C16 C15 H15 120.0 . . ?
N14 C16 C15 118.8(16) . . ?
N14 C16 C17 124.8(15) . . ?
C17 C16 C15 116.3(17) . . ?
N13 C17 C16 124.9(18) . . ?
N13 C17 H17 117.5 . . ?
C16 C17 H17 117.5 . . ?
N12 C18 N13 126.8(18) . . ?
N12 C18 H18 116.6 . . ?
N13 C18 H18 116.6 . . ?
N15 C19 Pd2 177.2(10) . . ?
N16 C20 Pd2 178.1(10) . . ?
C22 O2 H2 109.5 . . ?
O2 C22 H22A 109.5 . . ?
O2 C22 H22B 109.5 . . ?
O2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 O1 H1A 109.5 . . ?
O1 C21 H21A 109.5 . . ?
O1 C21 H21B 109.5 . . ?
O1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 180.0 . . . . ?
Fe1 N1 C4 N2 180.0 . . . . ?
Fe1 N9 C11 C12 180.0 . . . . ?
Fe1 N9 C14 N10 180.0 . . . . ?
Fe2 N6 C7 C8 180.0 . . . . ?
Fe2 N6 C10 N7 180.0 . . . . ?
Fe2 N12 C15 C16 180.0 . . . . ?
Fe2 N12 C18 N13 180.0 . . . . ?
N1 C1 C2 N3 180.0 . . . . ?
N1 C1 C2 C3 0.0 . . . . ?
N3 C2 C3 N2 180.0 . . . . ?
N6 C7 C8 N8 180.0 . . . . ?
N6 C7 C8 C9 0.0 . . . . ?
N8 C8 C9 N7 180.0 . . . . ?
N9 C11 C12 N11 180.0 . . . . ?
N9 C11 C12 C13 0.0 . . . . ?
N11 C12 C13 N10 180.0 . . . . ?
N12 C15 C16 N14 180.0 . . . . ?
N12 C15 C16 C17 0.0 . . . . ?
N14 C16 C17 N13 180.0 . . . . ?
C1 N1 C4 N2 0.0 . . . . ?
C1 C2 C3 N2 0.0 . . . . ?
C3 N2 C4 N1 0.0 . . . . ?
C4 N1 C1 C2 0.0 . . . . ?
C4 N2 C3 C2 0.0 . . . . ?
C7 N6 C10 N7 0.0 . . . . ?
C7 C8 C9 N7 0.0 . . . . ?
C9 N7 C10 N6 0.0 . . . . ?
C10 N6 C7 C8 0.0 . . . . ?
C10 N7 C9 C8 0.0 . . . . ?
C11 N9 C14 N10 0.0 . . . . ?
C11 C12 C13 N10 0.0 . . . . ?
C13 N10 C14 N9 0.0 . . . . ?
C14 N9 C11 C12 0.0 . . . . ?
C14 N10 C13 C12 0.0 . . . . ?
C15 N12 C18 N13 0.0 . . . . ?
C15 C16 C17 N13 0.0 . . . . ?
C17 N13 C18 N12 0.0 . . . . ?
C18 N12 C15 C16 0.0 . . . . ?
C18 N13 C17 C16 0.0 . . . . ?

_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 1.212
_oxdiff_exptl_absorpt_empirical_full_min 0.853
