# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

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

data_shi_4406_gaal
_database_code_depnum_ccdc_archive 'CCDC 2342169'
loop_
_audit_author_name
_audit_author_address
'Sergiu Shova'
;Institute of Macromolecular Chemistry, Iasi
Romania
;
_audit_update_record             
;
2024-03-21 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_audit_creation_date             2024-01-10
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H12 Fe N10 Pd, C2 H3 N, 2(H2 O)'
_chemical_formula_sum            'C24 H19 Fe N11 O2 Pd'
_chemical_formula_weight         655.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H20N8O2Fe1Pd2
_chemical_oxdiff_usercomment     M2PdFepytri
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2277(6)
_cell_length_b                   10.5250(6)
_cell_length_c                   15.0648(6)
_cell_angle_alpha                94.888(4)
_cell_angle_beta                 93.429(4)
_cell_angle_gamma                116.505(6)
_cell_volume                     1296.70(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4206
_cell_measurement_temperature    180.00(14)
_cell_measurement_theta_max      29.1120
_cell_measurement_theta_min      2.1850
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.926
_exptl_absorpt_coefficient_mu    1.298
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.838
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11197
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.184
_diffrn_reflns_theta_min         2.179
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0797
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  14.00   1.00   50.00    --  -15.29 -19.00  30.00   45
  2  ω    -30.00  51.00   1.00   50.00    --  -15.29  57.00   0.00   81
  3  ω     -9.00  84.00   1.00   50.00    --   17.55  77.00-150.00   93
  4  ω      1.00  55.00   1.00   50.00    --   17.55  57.00 120.00   54
  5  ω     10.00  87.00   1.00   50.00    --   17.55  38.00 -60.00   77
  6  ω     24.00  57.00   1.00   50.00    --   17.55 -99.00   0.00   33
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0580861838
_diffrn_orient_matrix_UB_12      -0.0625510310
_diffrn_orient_matrix_UB_13      0.0156696024
_diffrn_orient_matrix_UB_21      0.0586737951
_diffrn_orient_matrix_UB_22      -0.0260626774
_diffrn_orient_matrix_UB_23      0.0037432278
_diffrn_orient_matrix_UB_31      0.0255179535
_diffrn_orient_matrix_UB_32      0.0342006299
_diffrn_orient_matrix_UB_33      0.0447294793
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4898
_reflns_number_total             5891
_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 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 38.46 (release 23-01-2017))'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5891
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0192P)²+0.9199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0712
_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,H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C23X-C24 = C24-C23
 1.52 with sigma of 0.01
 N11-C23 \\sim N11X-C23X
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(N11) \\sim Ueq, Uanis(N11X) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N11) = Uanis(N11X)
Uanis(C23X) = Uanis(C23)
4. Others
 Fixed Sof: N11X(0.5) N11(0.5) C23(0.5) C23X(0.5) H24D(0.5) H24E(0.5)
 H24F(0.5) H24A(0.5) H24B(0.5) H24C(0.5)
5.a Free rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18)
5.c Idealised Me refined as rotating group:
 C24(H24D,H24E,H24F), C24(H24A,H24B,H24C)
;
_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 -0.11036(3) 0.68753(2) 0.33436(2) 0.01493(7) Uani 1 1 d . . . . .
Fe1 Fe 0.09894(5) 0.81244(5) 0.67560(3) 0.01505(10) Uani 1 1 d . . . . .
N1 N -0.1260(3) 0.7217(3) 0.74722(15) 0.0179(5) Uani 1 1 d . . . . .
N2 N 0.1752(3) 0.8135(3) 0.81199(14) 0.0148(5) Uani 1 1 d . . . . .
N3 N 0.3718(3) 0.9055(3) 0.68935(15) 0.0192(6) Uani 1 1 d . . . . .
N4 N 0.1033(3) 0.7165(3) 0.94710(15) 0.0182(5) Uani 1 1 d . . . . .
N5 N 0.3805(3) 0.8199(3) 0.91539(15) 0.0165(5) Uani 1 1 d . . . . .
N6 N 0.4739(3) 0.7850(3) 1.07964(16) 0.0232(6) Uani 1 1 d . . . . .
N7 N 0.0201(4) 0.7746(3) 0.53864(17) 0.0288(7) Uani 1 1 d . . . . .
N8 N -0.1148(3) 0.9808(3) 0.32057(15) 0.0201(6) Uani 1 1 d . . . . .
N9 N -0.0954(3) 0.3968(3) 0.33949(16) 0.0221(6) Uani 1 1 d . . . . .
N10 N -0.2121(3) 0.5981(3) 0.12786(18) 0.0335(7) Uani 1 1 d . . . . .
C1 C -0.2783(4) 0.6830(4) 0.7121(2) 0.0274(8) Uani 1 1 d . . . . .
H1 H -0.297109 0.690505 0.650486 0.033 Uiso 1 1 calc R U . . .
C2 C -0.4095(4) 0.6325(4) 0.7617(2) 0.0298(8) Uani 1 1 d . . . . .
H2 H -0.516185 0.605166 0.734162 0.036 Uiso 1 1 calc R U . . .
C3 C -0.3853(4) 0.6219(4) 0.8510(2) 0.0297(8) Uani 1 1 d . . . . .
H3 H -0.474142 0.588952 0.886138 0.036 Uiso 1 1 calc R U . . .
C4 C -0.2290(4) 0.6601(3) 0.8887(2) 0.0227(7) Uani 1 1 d . . . . .
H4 H -0.208292 0.653270 0.950229 0.027 Uiso 1 1 calc R U . . .
C5 C -0.1037(4) 0.7085(3) 0.83509(19) 0.0167(6) Uani 1 1 d . . . . .
C6 C 0.0665(3) 0.7480(3) 0.86800(18) 0.0154(6) Uani 1 1 d . . . . .
C7 C 0.2627(4) 0.7578(3) 0.96799(18) 0.0172(6) Uani 1 1 d . . . . .
C8 C 0.3293(4) 0.8436(3) 0.83744(18) 0.0153(6) Uani 1 1 d . . . . .
C9 C 0.4430(4) 0.9048(3) 0.77017(18) 0.0159(6) Uani 1 1 d . . . . .
C10 C 0.6086(4) 0.9536(3) 0.7889(2) 0.0215(7) Uani 1 1 d . . . . .
H10 H 0.654048 0.950744 0.846532 0.026 Uiso 1 1 calc R U . . .
C11 C 0.7067(4) 1.0065(4) 0.7220(2) 0.0273(8) Uani 1 1 d . . . . .
H11 H 0.821232 1.040767 0.732731 0.033 Uiso 1 1 calc R U . . .
C12 C 0.6363(4) 1.0089(4) 0.6394(2) 0.0328(8) Uani 1 1 d . . . . .
H12 H 0.701253 1.044588 0.592111 0.039 Uiso 1 1 calc R U . . .
C13 C 0.4700(4) 0.9586(4) 0.6265(2) 0.0269(8) Uani 1 1 d . . . . .
H13 H 0.422712 0.961999 0.569594 0.032 Uiso 1 1 calc R U . . .
C14 C 0.3124(4) 0.7341(3) 1.05838(19) 0.0185(6) Uani 1 1 d . . . . .
C15 C 0.1994(4) 0.6680(3) 1.11616(19) 0.0222(7) Uani 1 1 d . . . . .
H15 H 0.086251 0.631510 1.098151 0.027 Uiso 1 1 calc R U . . .
C16 C 0.2539(4) 0.6558(4) 1.2009(2) 0.0290(8) Uani 1 1 d . . . . .
H16 H 0.178834 0.611609 1.242439 0.035 Uiso 1 1 calc R U . . .
C17 C 0.4186(4) 0.7085(4) 1.2240(2) 0.0273(8) Uani 1 1 d . . . . .
H17 H 0.459286 0.701983 1.281963 0.033 Uiso 1 1 calc R U . . .
C18 C 0.5233(4) 0.7709(4) 1.1619(2) 0.0248(7) Uani 1 1 d . . . . .
H18 H 0.636775 0.805762 1.178191 0.030 Uiso 1 1 calc R U . . .
C19 C -0.0296(4) 0.7455(3) 0.4643(2) 0.0230(7) Uani 1 1 d . . . . .
C20 C -0.1164(4) 0.8733(3) 0.32630(18) 0.0176(6) Uani 1 1 d . . . . .
C21 C -0.1013(4) 0.5028(3) 0.33924(18) 0.0187(7) Uani 1 1 d . . . . .
C22 C -0.1795(4) 0.6297(3) 0.20352(19) 0.0181(6) Uani 1 1 d . . . . .
N11X N 0.5976(13) 0.7500(17) 0.4876(12) 0.147(5) Uani 0.5 1 d D U P A 1
N11 N 0.5704(15) 0.6381(18) 0.4876(12) 0.147(5) Uani 0.5 1 d D U P B 2
C23 C 0.4468(13) 0.631(2) 0.476(3) 0.065(5) Uani 0.5 1 d D . P B 2
C23X C 0.4608(11) 0.685(2) 0.475(3) 0.065(5) Uani 0.5 1 d D . P A 1
C24 C 0.2826(5) 0.6078(6) 0.4587(3) 0.0687(15) Uani 1 1 d D . . . .
H24D H 0.214883 0.509875 0.429564 0.103 Uiso 0.5 1 calc R U P B 2
H24E H 0.278600 0.675823 0.419247 0.103 Uiso 0.5 1 calc R U P B 2
H24F H 0.241415 0.621773 0.515308 0.103 Uiso 0.5 1 calc R U P B 2
H24A H 0.249239 0.583104 0.394043 0.103 Uiso 0.5 1 calc R U P B 1
H24B H 0.236183 0.668783 0.483705 0.103 Uiso 0.5 1 calc R U P B 1
H24C H 0.243128 0.520087 0.487512 0.103 Uiso 0.5 1 calc R U P B 1
O1W O 0.2364(3) 1.0397(3) 0.99576(16) 0.0344(6) Uani 1 1 d G . . . .
H1WA H 0.178712 1.061979 0.958192 0.052 Uiso 1 1 d G U . . .
H1WB H 0.336524 1.090681 0.985179 0.052 Uiso 1 1 d G U . . .
O2W O 0.0019(3) 1.0775(3) 0.89277(18) 0.0433(7) Uani 1 1 d G . . . .
H2WA H -0.076761 1.047599 0.926811 0.065 Uiso 1 1 d G U . . .
H2WB H 0.038676 1.169103 0.891632 0.065 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C19 1.994(3) . ?
Pd1 C20 1.995(3) . ?
Pd1 C21 1.990(3) . ?
Pd1 C22 1.990(3) . ?
Fe1 N1 2.249(3) . ?
Fe1 N2 2.129(2) . ?
Fe1 N3 2.246(3) . ?
Fe1 N7 2.090(3) . ?
Fe1 N8 2.111(3) 2_576 ?
Fe1 N9 2.180(3) 2_566 ?
N1 C1 1.335(4) . ?
N1 C5 1.356(4) . ?
N2 C6 1.333(4) . ?
N2 C8 1.334(3) . ?
N3 C9 1.351(3) . ?
N3 C13 1.330(4) . ?
N4 C6 1.328(4) . ?
N4 C7 1.342(4) . ?
N5 C7 1.340(4) . ?
N5 C8 1.324(3) . ?
N6 C14 1.346(4) . ?
N6 C18 1.338(4) . ?
N7 C19 1.146(4) . ?
N8 C20 1.135(4) . ?
N9 C21 1.141(4) . ?
N10 C22 1.143(4) . ?
C1 C2 1.382(5) . ?
C2 C3 1.372(5) . ?
C3 C4 1.382(4) . ?
C4 C5 1.381(4) . ?
C5 C6 1.474(4) . ?
C7 C14 1.487(4) . ?
C8 C9 1.476(4) . ?
C9 C10 1.380(4) . ?
C10 C11 1.378(4) . ?
C11 C12 1.377(4) . ?
C12 C13 1.376(5) . ?
C14 C15 1.376(4) . ?
C15 C16 1.381(4) . ?
C16 C17 1.375(5) . ?
C17 C18 1.373(5) . ?
N11X C23X 1.129(10) . ?
N11 C23 1.111(10) . ?
C23 C24 1.427(8) . ?
C23X C24 1.467(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 Pd1 C20 90.41(11) . . ?
C21 Pd1 C19 90.72(11) . . ?
C21 Pd1 C20 178.38(12) . . ?
C21 Pd1 C22 87.91(11) . . ?
C22 Pd1 C19 176.89(13) . . ?
C22 Pd1 C20 90.91(11) . . ?
N2 Fe1 N1 72.62(9) . . ?
N2 Fe1 N3 72.99(9) . . ?
N2 Fe1 N9 82.85(9) . 2_566 ?
N3 Fe1 N1 145.60(9) . . ?
N7 Fe1 N1 106.75(10) . . ?
N7 Fe1 N2 169.79(9) . . ?
N7 Fe1 N3 107.17(10) . . ?
N7 Fe1 N8 89.41(10) . 2_576 ?
N7 Fe1 N9 86.97(9) . 2_566 ?
N8 Fe1 N1 95.30(9) 2_576 . ?
N8 Fe1 N2 100.79(9) 2_576 . ?
N8 Fe1 N3 90.62(10) 2_576 . ?
N8 Fe1 N9 174.55(10) 2_576 2_566 ?
N9 Fe1 N1 89.65(9) 2_566 . ?
N9 Fe1 N3 86.55(10) 2_566 . ?
C1 N1 Fe1 126.3(2) . . ?
C1 N1 C5 117.2(3) . . ?
C5 N1 Fe1 116.54(19) . . ?
C6 N2 Fe1 120.68(19) . . ?
C6 N2 C8 116.4(2) . . ?
C8 N2 Fe1 120.43(18) . . ?
C9 N3 Fe1 115.93(19) . . ?
C13 N3 Fe1 127.3(2) . . ?
C13 N3 C9 116.8(3) . . ?
C6 N4 C7 114.4(3) . . ?
C8 N5 C7 114.4(2) . . ?
C18 N6 C14 116.9(3) . . ?
C19 N7 Fe1 175.9(3) . . ?
C20 N8 Fe1 173.7(2) . 2_576 ?
C21 N9 Fe1 173.4(2) . 2_566 ?
N1 C1 C2 122.6(3) . . ?
C3 C2 C1 119.8(3) . . ?
C2 C3 C4 118.7(3) . . ?
C5 C4 C3 118.5(3) . . ?
N1 C5 C4 123.2(3) . . ?
N1 C5 C6 113.9(3) . . ?
C4 C5 C6 122.9(3) . . ?
N2 C6 C5 114.8(2) . . ?
N4 C6 N2 124.2(3) . . ?
N4 C6 C5 120.9(3) . . ?
N4 C7 C14 116.7(3) . . ?
N5 C7 N4 125.9(3) . . ?
N5 C7 C14 117.4(3) . . ?
N2 C8 C9 114.6(2) . . ?
N5 C8 N2 124.5(3) . . ?
N5 C8 C9 121.0(3) . . ?
N3 C9 C8 114.9(3) . . ?
N3 C9 C10 123.3(3) . . ?
C10 C9 C8 121.8(3) . . ?
C11 C10 C9 118.4(3) . . ?
C12 C11 C10 119.1(3) . . ?
C13 C12 C11 118.7(3) . . ?
N3 C13 C12 123.8(3) . . ?
N6 C14 C7 115.3(3) . . ?
N6 C14 C15 123.2(3) . . ?
C15 C14 C7 121.4(3) . . ?
C14 C15 C16 118.7(3) . . ?
C17 C16 C15 118.9(3) . . ?
C18 C17 C16 118.9(3) . . ?
N6 C18 C17 123.5(3) . . ?
N7 C19 Pd1 176.8(3) . . ?
N8 C20 Pd1 177.6(3) . . ?
N9 C21 Pd1 178.0(3) . . ?
N10 C22 Pd1 176.9(3) . . ?
N11 C23 C24 175(2) . . ?
N11X C23X C24 177(2) . . ?

_olex2_date_sample_data_collection 2024-01-10
_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 1.150
_oxdiff_exptl_absorpt_empirical_full_min 0.831
####################################################################### 
# 
# 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_shs_78_gaal_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2342170'
loop_
_audit_author_name
_audit_author_address
'Sergiu Shova'
;Institute of Macromolecular Chemistry, Iasi
Romania
;
_audit_update_record             
;
2024-03-21 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_audit_creation_date             2024-01-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H12 Fe N10 Pd, C2 H3 N, 2(H2 O)'
_chemical_formula_sum            'C24 H19 Fe N11 O2 Pd'
_chemical_formula_weight         655.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H30N12FePd1
_chemical_oxdiff_usercomment     M2Pd(compusil1)
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1702(6)
_cell_length_b                   10.3930(6)
_cell_length_c                   15.0356(10)
_cell_angle_alpha                94.756(5)
_cell_angle_beta                 94.062(5)
_cell_angle_gamma                115.990(6)
_cell_volume                     1274.41(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5183
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      29.7870
_cell_measurement_theta_min      2.4690
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.734
_exptl_absorpt_coefficient_mu    1.321
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense brown'
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7027
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         2.437
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      101(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  74.00   0.50   10.00    --   11.27  63.00 171.00  166
  2  ω    -63.00  34.00   0.50   10.00    --   11.27 -63.00  35.00  194
  3  ω     -3.00  28.00   0.50   10.00    --  -11.03 -99.00-120.00   62
  4  ω    -42.00  56.00   0.50   10.00    --  -11.03  77.00-150.00  196
  5  ω    -22.00  26.00   0.50   10.00    --  -11.03 -99.00  90.00   96
  6  ω    -64.00   4.00   0.50   10.00    --   11.27 -19.00  60.00  136
  7  ω    -17.00  35.50   0.50   10.00    --   11.27 -99.00 -30.00  105
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0670834000
_diffrn_orient_matrix_UB_12      0.0697972000
_diffrn_orient_matrix_UB_13      0.0081127000
_diffrn_orient_matrix_UB_21      -0.0371675000
_diffrn_orient_matrix_UB_22      0.0232501000
_diffrn_orient_matrix_UB_23      -0.0339498000
_diffrn_orient_matrix_UB_31      -0.0403818000
_diffrn_orient_matrix_UB_32      0.0211496000
_diffrn_orient_matrix_UB_33      0.0324805000
_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              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6419
_reflns_number_total             7027
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.942
_refine_diff_density_min         -1.061
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         7027
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.088
_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)+(0.0679P)²+3.4670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1226
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.4881(12)
 0.5119(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H,H,H,H) groups, All O(H,H) groups
3. Restrained distances
 C23-C23X
 0.56 with sigma of 0.001
 C23X-C24 = C24-C23
 1.5 with sigma of 0.01
 C23X-C24 \\sim C24-C23
 with sigma of 0.01
 N11-C23 \\sim N11X-C23X
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.02
Uanis(N11) = Uanis(N11X)
Uanis(C23) = Uanis(C23X)
5. Others
 Sof(N11)=Sof(C23)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(1)
 Sof(N11X)=Sof(C23X)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(1)
6.a Riding coordinates:
 C24(H24A,H24B,H24C,H24D,H24E,H24F), O2W(H2WA,H2WB), O1W(H1WA,H1WB)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18)
;
_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 0.60829(5) 0.30917(4) 0.66428(3) 0.01955(14) Uani 1 1 d . . . . .
Fe1 Fe 0.39703(9) 0.18946(8) 0.32395(4) 0.01540(18) Uani 1 1 d . . . . .
N1 N 0.6223(6) 0.2773(5) 0.2605(4) 0.0316(12) Uani 1 1 d . . . . .
N2 N 0.3256(5) 0.1856(5) 0.1916(3) 0.0209(10) Uani 1 1 d . . . . .
N3 N 0.1334(6) 0.0990(5) 0.3126(3) 0.0273(11) Uani 1 1 d . . . . .
N4 N 0.3996(5) 0.2809(5) 0.0554(3) 0.0232(10) Uani 1 1 d . . . . .
N5 N 0.1206(5) 0.1797(5) 0.0855(3) 0.0222(10) Uani 1 1 d . . . . .
N6 N 0.0278(5) 0.2131(5) -0.0813(3) 0.0255(10) Uani 1 1 d . . . . .
N7 N 0.4735(6) 0.2230(5) 0.4588(3) 0.0248(11) Uani 1 1 d . . . . .
N8 N 0.5982(5) 0.6061(5) 0.6622(3) 0.0216(10) Uani 1 1 d . . . . .
N9 N 0.6145(5) 0.0120(5) 0.6792(3) 0.0219(10) Uani 1 1 d . . . . .
N10 N 0.7127(6) 0.3997(6) 0.8713(3) 0.0294(11) Uani 1 1 d . . . . .
C1 C 0.7744(8) 0.3163(7) 0.3000(6) 0.0451(18) Uani 1 1 d . U . . .
H1 H 0.792813 0.309362 0.361987 0.054 Uiso 1 1 calc R U . . .
C2 C 0.9087(8) 0.3686(7) 0.2474(6) 0.0499(19) Uani 1 1 d . U . . .
H2 H 1.015589 0.396681 0.276218 0.060 Uiso 1 1 calc R U . . .
C3 C 0.8906(8) 0.3796(8) 0.1595(6) 0.0484(18) Uani 1 1 d . U . . .
H3 H 0.981356 0.413637 0.125994 0.058 Uiso 1 1 calc R U . . .
C4 C 0.7346(7) 0.3394(6) 0.1202(5) 0.0346(15) Uani 1 1 d . U . . .
H4 H 0.714919 0.344831 0.058076 0.042 Uiso 1 1 calc R U . . .
C5 C 0.6060(6) 0.2907(6) 0.1720(4) 0.0262(13) Uani 1 1 d . . . . .
C6 C 0.4361(6) 0.2509(5) 0.1347(4) 0.0212(12) Uani 1 1 d . . . . .
C7 C 0.2391(6) 0.2405(6) 0.0326(4) 0.0220(12) Uani 1 1 d . . . . .
C8 C 0.1717(6) 0.1562(6) 0.1638(4) 0.0217(11) Uani 1 1 d . . . . .
C9 C 0.0582(6) 0.0974(6) 0.2317(4) 0.0234(12) Uani 1 1 d . . . . .
C10 C -0.1090(7) 0.0464(6) 0.2121(5) 0.0318(14) Uani 1 1 d . . . . .
H10 H -0.156622 0.046660 0.153999 0.038 Uiso 1 1 calc R U . . .
C11 C -0.2039(8) -0.0049(7) 0.2806(6) 0.0432(19) Uani 1 1 d . . . . .
H11 H -0.319010 -0.039935 0.270038 0.052 Uiso 1 1 calc R U . . .
C12 C -0.1320(9) -0.0053(7) 0.3635(6) 0.050(2) Uani 1 1 d . . . . .
H12 H -0.196727 -0.040510 0.410687 0.061 Uiso 1 1 calc R U . . .
C13 C 0.0370(9) 0.0465(7) 0.3778(5) 0.0416(17) Uani 1 1 d . . . . .
H13 H 0.086112 0.044863 0.435218 0.050 Uiso 1 1 calc R U . . .
C14 C 0.1900(7) 0.2641(6) -0.0584(4) 0.0231(12) Uani 1 1 d . . . . .
C15 C 0.3052(7) 0.3312(6) -0.1159(4) 0.0255(12) Uani 1 1 d . . . . .
H15 H 0.418653 0.367316 -0.097014 0.031 Uiso 1 1 calc R U . . .
C16 C 0.2507(7) 0.3441(6) -0.2010(4) 0.0289(13) Uani 1 1 d . . . . .
H16 H 0.326399 0.388570 -0.242003 0.035 Uiso 1 1 calc R U . . .
C17 C 0.0844(7) 0.2914(6) -0.2260(4) 0.0287(13) Uani 1 1 d . . . . .
H17 H 0.043686 0.298578 -0.284265 0.034 Uiso 1 1 calc R U . . .
C18 C -0.0219(7) 0.2273(6) -0.1629(4) 0.0275(13) Uani 1 1 d . . . . .
H18 H -0.135893 0.192082 -0.179693 0.033 Uiso 1 1 calc R U . . .
C19 C 0.5246(7) 0.2524(6) 0.5336(4) 0.0214(11) Uani 1 1 d . . . . .
C20 C 0.6025(6) 0.4976(6) 0.6602(4) 0.0200(11) Uani 1 1 d . . . . .
C21 C 0.6142(6) 0.1215(6) 0.6726(3) 0.0194(11) Uani 1 1 d . . . . .
C22 C 0.6793(6) 0.3672(6) 0.7949(4) 0.0228(12) Uani 1 1 d . . . . .
N11 N 1.0965(15) 0.746(3) 0.4822(15) 0.093(6) Uani 0.518(18) 1 d D . P A 2
N11X N 1.074(2) 0.638(3) 0.4794(16) 0.093(6) Uani 0.482(18) 1 d D . P A 1
C23 C 0.9594(11) 0.681(3) 0.471(3) 0.045(6) Uani 0.518(18) 1 d D . P A 2
C23X C 0.9489(15) 0.631(3) 0.474(4) 0.045(6) Uani 0.482(18) 1 d D . P A 1
C24 C 0.7808(8) 0.6089(9) 0.4588(5) 0.0504(19) Uani 1 1 d D . . . .
H24A H 0.765506 0.671536 0.505818 0.076 Uiso 0.482(18) 1 d R U P A 1
H24B H 0.707086 0.507876 0.463328 0.076 Uiso 0.482(18) 1 d R U P A 1
H24C H 0.756506 0.632896 0.399678 0.076 Uiso 0.482(18) 1 d R U P A 1
H24D H 0.737816 0.606816 0.516818 0.076 Uiso 0.518(18) 1 d R U P A 2
H24E H 0.743406 0.509936 0.429888 0.076 Uiso 0.518(18) 1 d R U P A 2
H24F H 0.741576 0.661416 0.420168 0.076 Uiso 0.518(18) 1 d R U P A 2
O2W O 0.4989(5) -0.0764(5) 0.1078(3) 0.0438(12) Uani 1 1 d . . . . .
H2WA H 0.589148 -0.043248 0.083052 0.066 Uiso 1 1 d R U . . .
H2WB H 0.470798 -0.168018 0.107262 0.066 Uiso 1 1 d R U . . .
O1W O 0.2610(5) -0.0424(4) 0.0031(3) 0.0351(10) Uani 1 1 d . . . . .
H1WA H 0.157894 -0.095104 0.006993 0.053 Uiso 1 1 d R U . . .
H1WB H 0.319374 -0.070464 0.037193 0.053 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C19 1.999(6) . ?
Pd1 C20 1.988(6) . ?
Pd1 C21 1.988(6) . ?
Pd1 C22 1.981(6) . ?
Fe1 N1 2.186(5) . ?
Fe1 N2 2.042(5) . ?
Fe1 N3 2.163(5) . ?
Fe1 N7 2.047(5) . ?
Fe1 N8 2.099(5) 2_666 ?
Fe1 N9 2.046(5) 2_656 ?
N1 C1 1.345(8) . ?
N1 C5 1.355(8) . ?
N2 C6 1.355(7) . ?
N2 C8 1.333(7) . ?
N3 C9 1.349(8) . ?
N3 C13 1.353(8) . ?
N4 C6 1.314(8) . ?
N4 C7 1.350(7) . ?
N5 C7 1.348(7) . ?
N5 C8 1.316(8) . ?
N6 C14 1.349(7) . ?
N6 C18 1.320(8) . ?
N7 C19 1.149(8) . ?
N8 C20 1.143(7) . ?
N9 C21 1.152(7) . ?
N10 C22 1.150(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.435(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.341(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.373(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(8) . ?
C5 C6 1.479(7) . ?
C7 C14 1.483(8) . ?
C8 C9 1.483(7) . ?
C9 C10 1.384(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.369(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.400(8) . ?
C18 H18 0.9500 . ?
N11 C23 1.128(14) . ?
N11X C23X 1.112(14) . ?
C23 C24 1.462(9) . ?
C23X C24 1.454(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9799 . ?
C24 H24C 0.9801 . ?
C24 H24D 0.9800 . ?
C24 H24E 0.9800 . ?
C24 H24F 0.9801 . ?
O2W H2WA 0.8700 . ?
O2W H2WB 0.8699 . ?
O1W H1WA 0.8698 . ?
O1W H1WB 0.8702 . ?

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
C20 Pd1 C19 90.6(2) . . ?
C20 Pd1 C21 178.2(2) . . ?
C21 Pd1 C19 91.1(2) . . ?
C22 Pd1 C19 176.5(2) . . ?
C22 Pd1 C20 87.5(2) . . ?
C22 Pd1 C21 90.8(2) . . ?
N2 Fe1 N1 74.40(18) . . ?
N2 Fe1 N3 74.98(18) . . ?
N2 Fe1 N7 171.88(18) . . ?
N2 Fe1 N8 83.98(18) . 2_666 ?
N2 Fe1 N9 99.88(18) . 2_656 ?
N3 Fe1 N1 149.4(2) . . ?
N7 Fe1 N1 104.7(2) . . ?
N7 Fe1 N3 105.63(19) . . ?
N7 Fe1 N8 87.95(19) . 2_666 ?
N8 Fe1 N1 89.81(17) 2_666 . ?
N8 Fe1 N3 87.30(17) 2_666 . ?
N9 Fe1 N1 93.95(18) 2_656 . ?
N9 Fe1 N3 90.96(18) 2_656 . ?
N9 Fe1 N7 88.22(18) 2_656 . ?
N9 Fe1 N8 175.21(17) 2_656 2_666 ?
C1 N1 Fe1 126.7(5) . . ?
C1 N1 C5 116.9(6) . . ?
C5 N1 Fe1 116.4(4) . . ?
C6 N2 Fe1 121.3(4) . . ?
C8 N2 Fe1 120.6(4) . . ?
C8 N2 C6 115.5(5) . . ?
C9 N3 Fe1 116.0(3) . . ?
C9 N3 C13 116.9(5) . . ?
C13 N3 Fe1 127.1(5) . . ?
C6 N4 C7 114.8(5) . . ?
C8 N5 C7 114.5(5) . . ?
C18 N6 C14 117.5(5) . . ?
C19 N7 Fe1 174.8(5) . . ?
C20 N8 Fe1 175.3(5) . 2_666 ?
C21 N9 Fe1 173.4(4) . 2_656 ?
N1 C1 H1 120.4 . . ?
N1 C1 C2 119.3(7) . . ?
C2 C1 H1 120.4 . . ?
C1 C2 H2 118.4 . . ?
C3 C2 C1 123.2(7) . . ?
C3 C2 H2 118.4 . . ?
C2 C3 H3 121.6 . . ?
C2 C3 C4 116.8(7) . . ?
C4 C3 H3 121.6 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.5(7) . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 124.3(6) . . ?
N1 C5 C6 113.5(5) . . ?
C4 C5 C6 122.2(6) . . ?
N2 C6 C5 113.1(5) . . ?
N4 C6 N2 124.5(5) . . ?
N4 C6 C5 122.5(5) . . ?
N4 C7 C14 117.0(5) . . ?
N5 C7 N4 125.2(5) . . ?
N5 C7 C14 117.7(5) . . ?
N2 C8 C9 113.5(5) . . ?
N5 C8 N2 125.3(5) . . ?
N5 C8 C9 121.2(5) . . ?
N3 C9 C8 113.8(5) . . ?
N3 C9 C10 124.3(5) . . ?
C10 C9 C8 121.9(6) . . ?
C9 C10 H10 121.3 . . ?
C11 C10 C9 117.3(7) . . ?
C11 C10 H10 121.3 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.1(6) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.3(6) . . ?
C13 C12 H12 120.4 . . ?
N3 C13 C12 122.1(7) . . ?
N3 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
N6 C14 C7 115.4(5) . . ?
N6 C14 C15 123.2(6) . . ?
C15 C14 C7 121.4(5) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.4(5) . . ?
C16 C15 H15 120.8 . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.2(5) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 120.9 . . ?
C16 C17 C18 118.1(6) . . ?
C18 C17 H17 120.9 . . ?
N6 C18 C17 123.5(5) . . ?
N6 C18 H18 118.2 . . ?
C17 C18 H18 118.2 . . ?
N7 C19 Pd1 177.4(5) . . ?
N8 C20 Pd1 176.6(5) . . ?
N9 C21 Pd1 178.0(5) . . ?
N10 C22 Pd1 176.5(5) . . ?
N11 C23 C24 175(3) . . ?
N11X C23X C24 174(5) . . ?
C23 C24 H24D 110.9 . . ?
C23 C24 H24E 109.0 . . ?
C23 C24 H24F 108.5 . . ?
C23X C24 H24A 107.9 . . ?
C23X C24 H24B 109.1 . . ?
C23X C24 H24C 111.3 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H24D C24 H24E 109.5 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
H2WA O2W H2WB 104.5 . . ?
H1WA O1W H1WB 109.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 178.3(4) . . . . ?
Fe1 N1 C5 C4 -177.6(4) . . . . ?
Fe1 N1 C5 C6 3.6(6) . . . . ?
Fe1 N2 C6 N4 -164.2(4) . . . . ?
Fe1 N2 C6 C5 13.9(6) . . . . ?
Fe1 N2 C8 N5 165.1(4) . . . . ?
Fe1 N2 C8 C9 -12.7(6) . . . . ?
Fe1 N3 C9 C8 1.2(6) . . . . ?
Fe1 N3 C9 C10 -178.8(4) . . . . ?
Fe1 N3 C13 C12 178.0(5) . . . . ?
N1 C1 C2 C3 -0.7(10) . . . . ?
N1 C5 C6 N2 -10.7(7) . . . . ?
N1 C5 C6 N4 167.4(5) . . . . ?
N2 C8 C9 N3 6.9(7) . . . . ?
N2 C8 C9 C10 -173.2(5) . . . . ?
N3 C9 C10 C11 0.5(8) . . . . ?
N4 C7 C14 N6 175.4(5) . . . . ?
N4 C7 C14 C15 -3.0(8) . . . . ?
N5 C7 C14 N6 -4.1(7) . . . . ?
N5 C7 C14 C15 177.5(5) . . . . ?
N5 C8 C9 N3 -171.0(5) . . . . ?
N5 C8 C9 C10 9.0(8) . . . . ?
N6 C14 C15 C16 -1.1(8) . . . . ?
C1 N1 C5 C4 1.0(8) . . . . ?
C1 N1 C5 C6 -177.8(5) . . . . ?
C1 C2 C3 C4 0.6(10) . . . . ?
C2 C3 C4 C5 0.2(9) . . . . ?
C3 C4 C5 N1 -1.0(9) . . . . ?
C3 C4 C5 C6 177.7(5) . . . . ?
C4 C5 C6 N2 170.5(5) . . . . ?
C4 C5 C6 N4 -11.4(8) . . . . ?
C5 N1 C1 C2 -0.2(8) . . . . ?
C6 N2 C8 N5 3.1(8) . . . . ?
C6 N2 C8 C9 -174.6(4) . . . . ?
C6 N4 C7 N5 2.9(8) . . . . ?
C6 N4 C7 C14 -176.6(5) . . . . ?
C7 N4 C6 N2 -0.4(8) . . . . ?
C7 N4 C6 C5 -178.3(5) . . . . ?
C7 N5 C8 N2 -0.9(8) . . . . ?
C7 N5 C8 C9 176.6(5) . . . . ?
C7 C14 C15 C16 177.2(5) . . . . ?
C8 N2 C6 N4 -2.4(8) . . . . ?
C8 N2 C6 C5 175.7(4) . . . . ?
C8 N5 C7 N4 -2.3(8) . . . . ?
C8 N5 C7 C14 177.2(5) . . . . ?
C8 C9 C10 C11 -179.4(5) . . . . ?
C9 N3 C13 C12 -0.9(9) . . . . ?
C9 C10 C11 C12 -0.6(9) . . . . ?
C10 C11 C12 C13 0.0(10) . . . . ?
C11 C12 C13 N3 0.8(10) . . . . ?
C13 N3 C9 C8 -179.8(5) . . . . ?
C13 N3 C9 C10 0.3(8) . . . . ?
C14 N6 C18 C17 0.2(8) . . . . ?
C14 C15 C16 C17 0.6(8) . . . . ?
C15 C16 C17 C18 0.2(8) . . . . ?
C16 C17 C18 N6 -0.7(9) . . . . ?
C18 N6 C14 C7 -177.7(5) . . . . ?
C18 N6 C14 C15 0.7(8) . . . . ?

_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 1.551
_oxdiff_exptl_absorpt_empirical_full_min 0.684
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.4881(12) 5333 10353 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.5119(12) 5290 10353 nmt -0.9996 -0.0011 0.0000 -0.0005 -0.9978 0.0000
0.4306 0.4086 0.9995

_twin_special_details            
;
Component 2 rotated by -179.9623° 
around [-0.00 0.00 1.00] (reciprocal) or [0.21 0.20 0.96] (direct)
;
####################################################################### 
# 
# 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_shi_6031_gaal_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2342172'
loop_
_audit_author_name
_audit_author_address
'Sergiu Shova'
;Institute of Macromolecular Chemistry, Iasi
Romania
;
_audit_update_record             
;
2024-03-21 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_audit_creation_date             2024-01-09
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H25 Fe N12, 2(C2 N2 Pd0.5), 3.167(H2 O)'
_chemical_formula_sum            'C40 H31.33 Fe N16 O3.17 Pd'
_chemical_formula_weight         949.03
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8400(8)
_cell_length_b                   11.7209(9)
_cell_length_c                   18.2393(15)
_cell_angle_alpha                101.995(7)
_cell_angle_beta                 93.012(7)
_cell_angle_gamma                102.090(6)
_cell_volume                     2001.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3643
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.9590
_cell_measurement_theta_min      1.8430
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.880
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             961
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0928
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10550
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.316
_diffrn_reflns_theta_min         1.823
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1593
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00 -28.00   1.00   50.00    --  -15.29 104.00-132.00   27
  2  ω    -18.00  59.00   1.00   50.00    --   17.71-104.00 126.00   77
  3  ω    -32.00  -5.00   1.00   50.00    --  -15.29  77.00   0.00   27
  4  ω    -44.00  56.00   1.00   50.00    --  -15.29  19.00 -30.00  100
  5  ω     -6.00  19.00   1.00   50.00    --  -15.29 104.00-132.00   25
  6  ω     17.00  44.00   1.00   50.00    --  -15.29  57.00 120.00   27
  7  ω    -75.00 -39.00   1.00   50.00    --  -15.29-178.00 -60.00   36
  8  ω      1.00  39.00   1.00   50.00    --   17.71  77.00-150.00   38
  9  ω     -1.00  87.00   1.00   50.00    --   17.71  38.00-120.00   88
 10  ω     -9.00  39.00   1.00   50.00    --   17.71  77.00 -30.00   48
 11  ω     40.00  68.00   1.00   50.00    --   17.71 178.00  90.00   28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '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                6822
_reflns_number_total             10550
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 41.123a 64-bit (release 20-01-2022))'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.956
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         10550
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0628
_refine_ls_restrained_S_all      1.027
_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)+(0.0778P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1495
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5114(11)
 0.4886(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 Pd2-C41X \\sim Pd2-C41
 with sigma of 0.01
 N16-C41 \\sim N16X-C41X
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(N16) \\sim Ueq, Uanis(N16X) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.02
Uanis(O5W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N16X) = Uanis(N16)
Uanis(C41) = Uanis(C41X)
5. Others
 Sof(N16)=Sof(C41)=1-FVAR(1)
 Sof(N16X)=Sof(C41X)=FVAR(1)
 Fixed Sof: O3W(0.5) H3WA(0.5) H3WB(0.5) O4W(0.33333) H4WA(0.33333)
 H4WB(0.33333) O5W(0.33333) H5WA(0.33333) H5WB(0.33333)
6.a Riding coordinates:
 O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB), O5W(H5WA,H5WB)
6.b Free rotating group:
 O1W(H1WA,H1WB)
6.c Aromatic/amide H refined with riding coordinates:
 N4(H4), C1(H1), C2(H2), C3(H3), C4(H4A), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22), C28(H28), C29(H29), C30(H30), C31(H31), C34(H34), C35(H35),
 C36(H36), C37(H37)
;
_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
Fe1 Fe 0.57102(9) 0.76054(8) 0.71616(5) 0.0290(2) Uani 1 1 d . . . . .
N1 N 0.7466(5) 0.8898(5) 0.7306(3) 0.0315(12) Uani 1 1 d . . . . .
N2 N 0.6958(5) 0.6863(4) 0.7581(3) 0.0316(13) Uani 1 1 d . . . . .
N3 N 0.4431(5) 0.6070(4) 0.7233(3) 0.0305(12) Uani 1 1 d . . . . .
N4 N 0.9218(6) 0.6927(5) 0.8046(3) 0.0464(16) Uani 1 1 d . . . . .
H4 H 1.008937 0.727670 0.813519 0.056 Uiso 1 1 calc R U . . .
N5 N 0.7376(6) 0.5242(5) 0.8049(3) 0.0411(15) Uani 1 1 d . . . . .
N6 N 0.9328(6) 0.4217(6) 0.8664(4) 0.0538(17) Uani 1 1 d . . . . .
N7 N 0.4971(5) 0.8413(4) 0.8076(3) 0.0283(12) Uani 1 1 d . . . . .
N8 N 0.4569(5) 0.8417(4) 0.6725(3) 0.0280(12) Uani 1 1 d . . . . .
N9 N 0.5930(5) 0.7018(4) 0.6065(3) 0.0301(12) Uani 1 1 d . . . . .
N10 N 0.3297(5) 0.9932(5) 0.6886(3) 0.0320(13) Uani 1 1 d . . . . .
N11 N 0.3804(5) 0.9025(5) 0.5659(3) 0.0325(13) Uani 1 1 d . . . . .
N12 N 0.1819(6) 1.1258(5) 0.6233(3) 0.0410(14) Uani 1 1 d . . . . .
C1 C 0.7623(7) 1.0004(6) 0.7196(4) 0.0362(16) Uani 1 1 d . . . . .
H1 H 0.684033 1.024101 0.702702 0.043 Uiso 1 1 calc R U . . .
C2 C 0.8906(8) 1.0823(6) 0.7322(4) 0.0470(19) Uani 1 1 d . . . . .
H2 H 0.896962 1.159560 0.725223 0.056 Uiso 1 1 calc R U . . .
C3 C 1.0094(8) 1.0469(6) 0.7554(4) 0.052(2) Uani 1 1 d . . . . .
H3 H 1.097525 1.097705 0.761844 0.062 Uiso 1 1 calc R U . . .
C4 C 0.9904(7) 0.9336(6) 0.7684(4) 0.0453(19) Uani 1 1 d . . . . .
H4A H 1.066698 0.907619 0.785524 0.054 Uiso 1 1 calc R U . . .
C5 C 0.8613(7) 0.8586(6) 0.7564(4) 0.0337(15) Uani 1 1 d . . . . .
C6 C 0.8329(7) 0.7408(6) 0.7748(4) 0.0369(16) Uani 1 1 d . . . . .
C7 C 0.8743(7) 0.5874(5) 0.8211(4) 0.0346(16) Uani 1 1 d . . . . .
C8 C 0.6557(6) 0.5771(6) 0.7730(4) 0.0327(15) Uani 1 1 d . . . . .
C9 C 0.5036(7) 0.5325(6) 0.7540(4) 0.0346(16) Uani 1 1 d . . . . .
C10 C 0.4316(7) 0.4276(6) 0.7686(4) 0.0432(18) Uani 1 1 d . . . . .
H10 H 0.477381 0.378507 0.789750 0.052 Uiso 1 1 calc R U . . .
C11 C 0.2854(8) 0.3965(6) 0.7504(4) 0.050(2) Uani 1 1 d . . . . .
H11 H 0.232489 0.325665 0.758799 0.060 Uiso 1 1 calc R U . . .
C12 C 0.2232(8) 0.4722(7) 0.7204(4) 0.0482(19) Uani 1 1 d . . . . .
H12 H 0.126848 0.453446 0.708732 0.058 Uiso 1 1 calc R U . . .
C13 C 0.3036(7) 0.5780(6) 0.7069(4) 0.0398(17) Uani 1 1 d . . . . .
H13 H 0.259942 0.628940 0.686357 0.048 Uiso 1 1 calc R U . . .
C14 C 0.9709(7) 0.5358(7) 0.8613(4) 0.0462(19) Uani 1 1 d . . . . .
C15 C 1.0982(8) 0.6099(7) 0.8953(5) 0.060(2) Uani 1 1 d . . . . .
H15 H 1.121798 0.689441 0.891664 0.072 Uiso 1 1 calc R U . . .
C16 C 1.1894(9) 0.5623(9) 0.9350(6) 0.076(3) Uani 1 1 d . . . . .
H16 H 1.275754 0.609004 0.957446 0.092 Uiso 1 1 calc R U . . .
C17 C 1.1488(10) 0.4446(9) 0.9402(6) 0.074(3) Uani 1 1 d . . . . .
H17 H 1.205871 0.410189 0.966982 0.089 Uiso 1 1 calc R U . . .
C18 C 1.0191(9) 0.3789(8) 0.9040(6) 0.072(3) Uani 1 1 d . . . . .
H18 H 0.992280 0.299089 0.906875 0.087 Uiso 1 1 calc R U . . .
C19 C 0.5038(7) 0.8200(6) 0.8760(4) 0.0368(16) Uani 1 1 d . . . . .
H19 H 0.557762 0.767294 0.885303 0.044 Uiso 1 1 calc R U . . .
C20 C 0.4373(8) 0.8698(6) 0.9337(4) 0.0454(19) Uani 1 1 d . . . . .
H20 H 0.443546 0.849960 0.980351 0.054 Uiso 1 1 calc R U . . .
C21 C 0.3611(8) 0.9497(7) 0.9207(4) 0.0436(18) Uani 1 1 d . . . . .
H21 H 0.315818 0.986137 0.959297 0.052 Uiso 1 1 calc R U . . .
C22 C 0.3508(7) 0.9767(6) 0.8512(4) 0.0396(17) Uani 1 1 d . . . . .
H22 H 0.300685 1.032326 0.842344 0.047 Uiso 1 1 calc R U . . .
C23 C 0.4166(6) 0.9192(5) 0.7951(3) 0.0277(14) Uani 1 1 d . . . . .
C24 C 0.3976(6) 0.9231(5) 0.7156(3) 0.0233(13) Uani 1 1 d . . . . .
C26 C 0.4485(6) 0.8370(6) 0.5984(4) 0.0327(15) Uani 1 1 d . . . . .
C27 C 0.5221(6) 0.7518(5) 0.5587(4) 0.0305(15) Uani 1 1 d . . . . .
C28 C 0.5222(7) 0.7197(6) 0.4822(4) 0.0347(16) Uani 1 1 d . . . . .
H28 H 0.474208 0.755084 0.451202 0.042 Uiso 1 1 calc R U . . .
C29 C 0.5943(7) 0.6342(6) 0.4505(4) 0.0447(18) Uani 1 1 d . . . . .
H29 H 0.592797 0.609398 0.398557 0.054 Uiso 1 1 calc R U . . .
C30 C 0.6674(7) 0.5878(6) 0.4985(4) 0.0414(16) Uani 1 1 d . . . . .
H30 H 0.719545 0.532741 0.479470 0.050 Uiso 1 1 calc R U . . .
C31 C 0.6632(7) 0.6237(5) 0.5760(4) 0.0350(16) Uani 1 1 d . . . . .
H31 H 0.712702 0.590596 0.607648 0.042 Uiso 1 1 calc R U . . .
C32 C 0.3213(6) 0.9794(5) 0.6130(4) 0.0286(14) Uani 1 1 d . . . . .
C33 C 0.2408(6) 1.0499(5) 0.5769(4) 0.0301(15) Uani 1 1 d . . . . .
C34 C 0.2243(6) 1.0311(6) 0.4999(4) 0.0359(15) Uani 1 1 d . . . . .
H34 H 0.268409 0.978412 0.469946 0.043 Uiso 1 1 calc R U . . .
C35 C 0.1407(7) 1.0922(6) 0.4680(4) 0.0457(19) Uani 1 1 d . . . . .
H35 H 0.127649 1.081745 0.415937 0.055 Uiso 1 1 calc R U . . .
C36 C 0.0773(7) 1.1685(6) 0.5139(4) 0.0419(18) Uani 1 1 d . . . . .
H36 H 0.018304 1.209078 0.493789 0.050 Uiso 1 1 calc R U . . .
C37 C 0.1030(8) 1.1838(6) 0.5908(4) 0.0447(19) Uani 1 1 d . . . . .
H37 H 0.062343 1.238106 0.621701 0.054 Uiso 1 1 calc R U . . .
Pd2 Pd 1.000000 1.000000 1.000000 0.0422(2) Uani 1 2 d DS . P . .
N15 N 0.7804(7) 1.0931(6) 0.9098(4) 0.0542(17) Uani 1 1 d . . . . .
N16 N 0.7879(15) 0.7515(11) 0.9592(11) 0.073(4) Uani 0.600(17) 1 d D U P A 2
N16X N 0.7586(19) 0.7827(18) 1.0059(17) 0.073(4) Uani 0.400(17) 1 d D U P A 1
C40 C 0.8625(9) 1.0617(7) 0.9407(4) 0.048(2) Uani 1 1 d . . . . .
C41 C 0.864(3) 0.8394(17) 0.9745(13) 0.057(7) Uani 0.600(17) 1 d D . P A 2
C41X C 0.851(5) 0.857(3) 1.007(2) 0.057(7) Uani 0.400(17) 1 d D . P A 1
Pd1 Pd 1.000000 0.500000 0.500000 0.0428(2) Uani 1 2 d S . P . .
N13 N 0.8454(9) 0.3813(7) 0.6216(5) 0.081(3) Uani 1 1 d . . . . .
N14 N 1.1092(8) 0.7313(7) 0.6279(4) 0.071(2) Uani 1 1 d . . . . .
C38 C 0.9003(9) 0.4214(8) 0.5762(5) 0.058(2) Uani 1 1 d . . . . .
C39 C 1.0712(8) 0.6493(7) 0.5813(5) 0.049(2) Uani 1 1 d . . . . .
O2W O 0.6606(6) 1.2490(5) 0.8341(3) 0.0704(17) Uani 1 1 d . . . . .
H2WA H 0.671286 1.323433 0.852877 0.106 Uiso 1 1 d R U . . .
H2WB H 0.697836 1.222433 0.868227 0.106 Uiso 1 1 d R U . . .
O3W O 0.5340(12) 0.5885(10) 0.9553(9) 0.091(5) Uani 0.5 1 d . . P B 1
H3WA H 0.464834 0.528872 0.948498 0.137 Uiso 0.5 1 d R U P B 1
H3WB H 0.568914 0.591162 0.913878 0.137 Uiso 0.5 1 d R U P B 1
O4W O 0.5010(15) 0.6542(15) 1.0470(11) 0.060(5) Uani 0.3333 1 d . . P C 2
H4WA H 0.556416 0.636820 1.014395 0.090 Uiso 0.3333 1 d R U P C 2
H4WB H 0.515096 0.623860 1.084385 0.090 Uiso 0.3333 1 d R U P C 2
O1W O 0.6245(7) 1.2096(6) 0.6688(4) 0.0820(19) Uani 1 1 d G . . . .
H1WA H 0.621493 1.229869 0.716120 0.123 Uiso 1 1 d G U . . .
H1WB H 0.703086 1.249254 0.661118 0.123 Uiso 1 1 d G U . . .
O5W O 0.586(2) 0.7377(16) 1.1038(12) 0.087(6) Uani 0.3333 1 d . U P D 1
H5WA H 0.537008 0.777033 1.131131 0.131 Uiso 0.3333 1 d R U P D 1
H5WB H 0.534738 0.667723 1.089180 0.131 Uiso 0.3333 1 d R U P D 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
Fe1 N1 2.009(5) . ?
Fe1 N2 1.864(5) . ?
Fe1 N3 2.001(5) . ?
Fe1 N7 1.992(5) . ?
Fe1 N8 1.862(5) . ?
Fe1 N9 2.014(5) . ?
N1 C1 1.332(8) . ?
N1 C5 1.348(7) . ?
N2 C6 1.355(8) . ?
N2 C8 1.346(8) . ?
N3 C9 1.349(8) . ?
N3 C13 1.344(8) . ?
N4 C6 1.291(8) . ?
N4 C7 1.326(8) . ?
N5 C7 1.377(8) . ?
N5 C8 1.297(8) . ?
N6 C14 1.335(9) . ?
N6 C18 1.306(9) . ?
N7 C19 1.322(8) . ?
N7 C23 1.373(7) . ?
N8 C24 1.356(7) . ?
N8 C26 1.338(8) . ?
N9 C27 1.382(8) . ?
N9 C31 1.311(8) . ?
N10 C24 1.314(7) . ?
N10 C32 1.349(8) . ?
N11 C26 1.326(8) . ?
N11 C32 1.357(8) . ?
N12 C33 1.341(8) . ?
N12 C37 1.326(9) . ?
C1 C2 1.392(9) . ?
C2 C3 1.393(10) . ?
C3 C4 1.373(9) . ?
C4 C5 1.362(9) . ?
C5 C6 1.462(9) . ?
C7 C14 1.470(9) . ?
C8 C9 1.475(9) . ?
C9 C10 1.370(9) . ?
C10 C11 1.411(9) . ?
C11 C12 1.362(10) . ?
C12 C13 1.400(10) . ?
C14 C15 1.395(10) . ?
C15 C16 1.396(10) . ?
C16 C17 1.378(12) . ?
C17 C18 1.395(12) . ?
C19 C20 1.361(10) . ?
C20 C21 1.365(10) . ?
C21 C22 1.373(10) . ?
C22 C23 1.373(9) . ?
C23 C24 1.465(9) . ?
C26 C27 1.450(9) . ?
C27 C28 1.368(9) . ?
C28 C29 1.394(9) . ?
C29 C30 1.368(10) . ?
C30 C31 1.394(10) . ?
C32 C33 1.479(8) . ?
C33 C34 1.371(10) . ?
C34 C35 1.378(9) . ?
C35 C36 1.366(10) . ?
C36 C37 1.378(10) . ?
Pd2 C40 2.026(8) 2_777 ?
Pd2 C40 2.026(8) . ?
Pd2 C41 2.016(10) . ?
Pd2 C41 2.016(10) 2_777 ?
Pd2 C41X 2.017(12) 2_777 ?
Pd2 C41X 2.017(12) . ?
N15 C40 1.127(9) . ?
N16 C41 1.112(12) . ?
N16X C41X 1.112(13) . ?
Pd1 C38 2.009(10) 2_766 ?
Pd1 C38 2.009(10) . ?
Pd1 C39 2.013(9) . ?
Pd1 C39 2.013(9) 2_766 ?
N13 C38 1.142(10) . ?
N14 C39 1.123(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N9 92.4(2) . . ?
N2 Fe1 N1 80.0(2) . . ?
N2 Fe1 N3 79.1(2) . . ?
N2 Fe1 N7 101.6(2) . . ?
N2 Fe1 N9 98.9(2) . . ?
N3 Fe1 N1 158.9(2) . . ?
N3 Fe1 N9 93.6(2) . . ?
N7 Fe1 N1 93.1(2) . . ?
N7 Fe1 N3 88.3(2) . . ?
N7 Fe1 N9 159.4(2) . . ?
N8 Fe1 N1 96.3(2) . . ?
N8 Fe1 N2 176.1(2) . . ?
N8 Fe1 N3 104.6(2) . . ?
N8 Fe1 N7 79.9(2) . . ?
N8 Fe1 N9 79.8(2) . . ?
C1 N1 Fe1 128.6(4) . . ?
C1 N1 C5 117.2(6) . . ?
C5 N1 Fe1 114.2(4) . . ?
C6 N2 Fe1 120.8(4) . . ?
C8 N2 Fe1 122.4(4) . . ?
C8 N2 C6 116.7(5) . . ?
C9 N3 Fe1 115.3(4) . . ?
C13 N3 Fe1 126.0(5) . . ?
C13 N3 C9 118.4(6) . . ?
C6 N4 C7 117.7(6) . . ?
C8 N5 C7 114.6(5) . . ?
C18 N6 C14 118.2(7) . . ?
C19 N7 Fe1 128.2(4) . . ?
C19 N7 C23 116.6(6) . . ?
C23 N7 Fe1 114.8(4) . . ?
C24 N8 Fe1 121.1(4) . . ?
C26 N8 Fe1 121.3(4) . . ?
C26 N8 C24 116.8(5) . . ?
C27 N9 Fe1 113.7(4) . . ?
C31 N9 Fe1 128.7(5) . . ?
C31 N9 C27 117.6(6) . . ?
C24 N10 C32 115.4(6) . . ?
C26 N11 C32 115.6(5) . . ?
C37 N12 C33 116.2(6) . . ?
N1 C1 C2 123.0(6) . . ?
C1 C2 C3 119.1(6) . . ?
C4 C3 C2 117.0(7) . . ?
C5 C4 C3 120.9(7) . . ?
N1 C5 C4 122.7(6) . . ?
N1 C5 C6 113.9(6) . . ?
C4 C5 C6 123.3(6) . . ?
N2 C6 C5 110.9(5) . . ?
N4 C6 N2 122.5(6) . . ?
N4 C6 C5 126.6(6) . . ?
N4 C7 N5 123.9(6) . . ?
N4 C7 C14 118.8(6) . . ?
N5 C7 C14 117.3(6) . . ?
N2 C8 C9 109.8(5) . . ?
N5 C8 N2 124.5(6) . . ?
N5 C8 C9 125.5(6) . . ?
N3 C9 C8 113.2(6) . . ?
N3 C9 C10 123.8(6) . . ?
C10 C9 C8 122.9(6) . . ?
C9 C10 C11 117.7(6) . . ?
C12 C11 C10 118.9(7) . . ?
C11 C12 C13 120.3(7) . . ?
N3 C13 C12 120.9(7) . . ?
N6 C14 C7 119.4(6) . . ?
N6 C14 C15 122.3(7) . . ?
C15 C14 C7 118.3(7) . . ?
C14 C15 C16 118.7(7) . . ?
C17 C16 C15 118.6(8) . . ?
C16 C17 C18 117.8(8) . . ?
N6 C18 C17 124.4(8) . . ?
N7 C19 C20 124.7(7) . . ?
C19 C20 C21 117.7(6) . . ?
C20 C21 C22 120.6(7) . . ?
C23 C22 C21 118.1(6) . . ?
N7 C23 C24 112.8(5) . . ?
C22 C23 N7 122.1(6) . . ?
C22 C23 C24 124.7(6) . . ?
N8 C24 C23 110.6(5) . . ?
N10 C24 N8 124.1(6) . . ?
N10 C24 C23 125.3(6) . . ?
N8 C26 C27 112.0(5) . . ?
N11 C26 N8 123.5(6) . . ?
N11 C26 C27 124.5(6) . . ?
N9 C27 C26 112.9(6) . . ?
C28 C27 N9 121.6(6) . . ?
C28 C27 C26 125.5(6) . . ?
C27 C28 C29 120.1(6) . . ?
C30 C29 C28 117.8(7) . . ?
C29 C30 C31 119.6(6) . . ?
N9 C31 C30 123.3(6) . . ?
N10 C32 N11 124.6(6) . . ?
N10 C32 C33 119.5(6) . . ?
N11 C32 C33 116.0(6) . . ?
N12 C33 C32 116.1(6) . . ?
N12 C33 C34 123.8(6) . . ?
C34 C33 C32 119.9(6) . . ?
C33 C34 C35 118.3(7) . . ?
C36 C35 C34 119.0(7) . . ?
C35 C36 C37 118.4(7) . . ?
N12 C37 C36 124.1(7) . . ?
C40 Pd2 C40 180.0 2_777 . ?
C41 Pd2 C40 92.2(10) 2_777 . ?
C41 Pd2 C40 87.8(10) . . ?
C41 Pd2 C41 180.0 2_777 . ?
C41X Pd2 C40 91.3(17) 2_777 2_777 ?
C41X Pd2 C40 88.7(17) . 2_777 ?
C41X Pd2 C40 88.7(17) 2_777 . ?
C41X Pd2 C40 91.3(17) . . ?
C41X Pd2 C41X 180(3) 2_777 . ?
N15 C40 Pd2 176.2(7) . . ?
N16 C41 Pd2 178(3) . . ?
N16X C41X Pd2 172(5) . . ?
C38 Pd1 C38 180.0(4) 2_766 . ?
C38 Pd1 C39 89.2(3) . . ?
C38 Pd1 C39 90.8(3) . 2_766 ?
C38 Pd1 C39 90.8(3) 2_766 . ?
C38 Pd1 C39 89.2(3) 2_766 2_766 ?
C39 Pd1 C39 180.0 2_766 . ?
N13 C38 Pd1 177.1(9) . . ?
N14 C39 Pd1 178.3(8) . . ?

_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
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5114(11)
2 0.4886(11)

_twin_special_details            
;
Component 2 rotated by 179.9012° 
around [0.00 -0.00 1.00] (reciprocal) or [0.18 0.32 0.93] (direct)
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_shs_80_maal_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2342173'
loop_
_audit_author_name
_audit_author_address
'Sergiu Shova'
;Institute of Macromolecular Chemistry, Iasi
Romania
;
_audit_update_record             
;
2024-03-21 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_audit_creation_date             2024-01-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H24 Fe N12, 2(C2 N2 Pt0.5), 3.5(H2 O)'
_chemical_formula_sum            'C40 H31 Fe N16 O3.50 Pt'
_chemical_formula_weight         1042.75
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.75831(17)
_cell_length_b                   11.66423(18)
_cell_length_c                   18.0933(3)
_cell_angle_alpha                102.3695(13)
_cell_angle_beta                 92.7038(14)
_cell_angle_gamma                102.3721(14)
_cell_volume                     1955.54(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16346
_cell_measurement_temperature    101.15
_cell_measurement_theta_max      30.3610
_cell_measurement_theta_min      2.3450
_shelx_estimated_absorpt_T_max   0.889
_shelx_estimated_absorpt_T_min   0.767
_exptl_absorpt_coefficient_mu    4.009
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1030
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27657
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.338
_diffrn_ambient_temperature      101.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_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                6854
_reflns_number_total             7948
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         3.398
_refine_diff_density_min         -3.689
_refine_diff_density_rms         0.243
_refine_ls_extinction_coef       0.0021(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         7948
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.012
_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)+(0.1403P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1663
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C35) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(C8) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.02
Uanis(N1) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C23) \\sim Ueq: with sigma of
0.003 and sigma for terminal atoms of 0.01
Uanis(C6) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(N11) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Fe1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: N14X(0.5) N14(0.5) C38(0.5) C38X(0.5) O2W(0.5) H2WA(0.5) H2WB(0.5)
 O3W(0.5) H3WA(0.5) H3WB(0.5) O1W(0.5) H1WA(0.5) H1WB(0.5)
4.a Riding coordinates:
 O2W(H2WA,H2WB), O3W(H3WA,H3WB), O5W(H5WA,H5WB), O1W(H1WA,H1WB), O4W(H4WA,H4WB)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36)
;
_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
Fe1 Fe 0.56905(6) 0.25841(5) 0.21594(3) 0.00558(18) Uani 1 1 d . U . . .
N1 N 0.5911(4) 0.2002(3) 0.1060(2) 0.0075(7) Uani 1 1 d . U . . .
N2 N 0.4557(4) 0.3413(3) 0.1721(2) 0.0065(7) Uani 1 1 d . . . . .
N3 N 0.4936(4) 0.3395(3) 0.3076(2) 0.0068(7) Uani 1 1 d . U . . .
N4 N 0.3303(4) 0.4958(3) 0.1892(2) 0.0062(7) Uani 1 1 d . . . . .
N5 N 0.3813(4) 0.4024(3) 0.0647(2) 0.0087(7) Uani 1 1 d . . . . .
N6 N 0.1811(4) 0.6277(3) 0.1238(2) 0.0099(8) Uani 1 1 d . . . . .
N7 N 0.7452(4) 0.3886(3) 0.2304(2) 0.0086(7) Uani 1 1 d . . . . .
N8 N 0.6951(4) 0.1844(3) 0.2575(2) 0.0085(7) Uani 1 1 d . . . . .
N9 N 0.4393(4) 0.1047(3) 0.2240(2) 0.0074(7) Uani 1 1 d . . . . .
N10 N 0.7391(4) 0.0203(4) 0.3051(2) 0.0149(9) Uani 1 1 d . . . . .
N11 N 0.9262(4) 0.1911(4) 0.3032(3) 0.0196(9) Uani 1 1 d . U . . .
N12 N 0.9331(4) -0.0808(4) 0.3651(3) 0.0202(9) Uani 1 1 d . . . . .
C1 C 0.6646(5) 0.1188(4) 0.0741(3) 0.0091(9) Uani 1 1 d . . . . .
H1 H 0.714614 0.083870 0.106233 0.011 Uiso 1 1 calc R U . . .
C2 C 0.6692(4) 0.0847(4) -0.0041(3) 0.0105(9) Uani 1 1 d . . . . .
H2 H 0.721011 0.027044 -0.024505 0.013 Uiso 1 1 calc R U . . .
C3 C 0.5982(4) 0.1350(4) -0.0520(2) 0.0097(9) Uani 1 1 d . . . . .
H3 H 0.601401 0.112664 -0.105495 0.012 Uiso 1 1 calc R U . . .
C4 C 0.5219(4) 0.2186(4) -0.0210(2) 0.0078(8) Uani 1 1 d . . . . .
H4 H 0.472082 0.254692 -0.052526 0.009 Uiso 1 1 calc R U . . .
C5 C 0.5210(4) 0.2476(4) 0.0574(2) 0.0059(8) Uani 1 1 d . U . . .
C6 C 0.4458(4) 0.3361(4) 0.0975(2) 0.0073(8) Uani 1 1 d . U . . .
C7 C 0.3215(4) 0.4805(4) 0.1126(2) 0.0067(8) Uani 1 1 d . . . . .
C8 C 0.3963(5) 0.4235(4) 0.2157(2) 0.0064(9) Uani 1 1 d . U . . .
C9 C 0.4155(4) 0.4192(4) 0.2964(2) 0.0068(8) Uani 1 1 d . . . . .
C10 C 0.3513(5) 0.4805(4) 0.3534(2) 0.0101(9) Uani 1 1 d . . . . .
H10 H 0.302630 0.539209 0.344233 0.012 Uiso 1 1 calc R U . . .
C11 C 0.3599(5) 0.4541(5) 0.4250(3) 0.0150(10) Uani 1 1 d . . . . .
H11 H 0.315997 0.493814 0.465452 0.018 Uiso 1 1 calc R U . . .
C12 C 0.4328(5) 0.3695(4) 0.4360(3) 0.0142(10) Uani 1 1 d . . . . .
H12 H 0.435459 0.347254 0.483487 0.017 Uiso 1 1 calc R U . . .
C13 C 0.5028(5) 0.3165(4) 0.3775(2) 0.0111(9) Uani 1 1 d . . . . .
H13 H 0.558445 0.262667 0.386956 0.013 Uiso 1 1 calc R U . . .
C14 C 0.2400(4) 0.5498(4) 0.0770(2) 0.0075(8) Uani 1 1 d . . . . .
C15 C 0.2228(4) 0.5305(4) -0.0027(2) 0.0082(8) Uani 1 1 d . . . . .
H15 H 0.267347 0.476044 -0.034114 0.010 Uiso 1 1 calc R U . . .
C16 C 0.1382(5) 0.5940(4) -0.0339(3) 0.0113(9) Uani 1 1 d . . . . .
H16 H 0.125075 0.584340 -0.087453 0.014 Uiso 1 1 calc R U . . .
C17 C 0.0738(5) 0.6709(4) 0.0135(3) 0.0111(9) Uani 1 1 d . . . . .
H17 H 0.013419 0.713005 -0.006670 0.013 Uiso 1 1 calc R U . . .
C18 C 0.0991(4) 0.6853(4) 0.0915(3) 0.0111(9) Uani 1 1 d . . . . .
H18 H 0.055527 0.739381 0.123939 0.013 Uiso 1 1 calc R U . . .
C19 C 0.7613(5) 0.5010(4) 0.2193(3) 0.0091(9) Uani 1 1 d . . . . .
H19 H 0.680623 0.524987 0.202094 0.011 Uiso 1 1 calc R U . . .
C20 C 0.8905(5) 0.5833(4) 0.2318(3) 0.0139(9) Uani 1 1 d . . . . .
H20 H 0.896765 0.662745 0.224923 0.017 Uiso 1 1 calc R U . . .
C21 C 1.0110(5) 0.5490(5) 0.2544(3) 0.0159(10) Uani 1 1 d . . . . .
H21 H 1.101152 0.602637 0.260760 0.019 Uiso 1 1 calc R U . . .
C22 C 0.9957(5) 0.4337(4) 0.2674(3) 0.0157(10) Uani 1 1 d . . . . .
H22 H 1.075188 0.407762 0.284142 0.019 Uiso 1 1 calc R U . . .
C23 C 0.8633(5) 0.3577(4) 0.2557(3) 0.0114(9) Uani 1 1 d . U . . .
C24 C 0.8335(5) 0.2379(4) 0.2731(3) 0.0143(10) Uani 1 1 d . . . . .
C25 C 0.8753(5) 0.0844(5) 0.3201(3) 0.0169(10) Uani 1 1 d . . . . .
C26 C 0.6537(5) 0.0753(4) 0.2736(3) 0.0099(9) Uani 1 1 d . . . . .
C27 C 0.5008(4) 0.0284(4) 0.2550(2) 0.0068(8) Uani 1 1 d . . . . .
C28 C 0.4254(5) -0.0777(4) 0.2697(3) 0.0122(9) Uani 1 1 d . . . . .
H28 H 0.471834 -0.128977 0.290500 0.015 Uiso 1 1 calc R U . . .
C29 C 0.2801(5) -0.1073(4) 0.2531(3) 0.0141(9) Uani 1 1 d . . . . .
H29 H 0.225199 -0.179727 0.262310 0.017 Uiso 1 1 calc R U . . .
C30 C 0.2161(5) -0.0301(4) 0.2231(3) 0.0139(9) Uani 1 1 d . . . . .
H30 H 0.116548 -0.048593 0.212203 0.017 Uiso 1 1 calc R U . . .
C31 C 0.2979(4) 0.0742(4) 0.2090(2) 0.0075(8) Uani 1 1 d . . . . .
H31 H 0.252668 0.126063 0.188015 0.009 Uiso 1 1 calc R U . . .
C32 C 0.9744(5) 0.0345(5) 0.3615(3) 0.0188(11) Uani 1 1 d . . . . .
C33 C 1.1036(5) 0.1103(5) 0.3959(3) 0.0227(12) Uani 1 1 d . . . . .
H33 H 1.129128 0.191898 0.391787 0.027 Uiso 1 1 calc R U . . .
C34 C 1.1922(6) 0.0624(6) 0.4357(4) 0.0285(13) Uani 1 1 d . . . . .
H34 H 1.280377 0.111132 0.459880 0.034 Uiso 1 1 calc R U . . .
C35 C 1.1530(6) -0.0549(5) 0.4403(3) 0.0260(12) Uani 1 1 d . U . . .
H35 H 1.212863 -0.088997 0.467785 0.031 Uiso 1 1 calc R U . . .
C36 C 1.0222(5) -0.1247(5) 0.4036(3) 0.0252(12) Uani 1 1 d . . . . .
H36 H 0.995790 -0.206833 0.406241 0.030 Uiso 1 1 calc R U . . .
Pt1 Pt 1.000000 0.500000 0.500000 0.02143(15) Uani 1 2 d S . P . .
N13 N 1.2188(4) 0.4090(4) 0.5934(2) 0.0174(9) Uani 1 1 d . . . . .
N14X N 0.7542(11) 0.2782(9) 0.4992(6) 0.032(2) Uiso 0.5 1 d . . P A 1
N14 N 0.7991(9) 0.2424(8) 0.4479(5) 0.0190(18) Uiso 0.5 1 d . . P B 2
C37 C 1.1363(5) 0.4409(4) 0.5606(3) 0.0112(9) Uani 1 1 d . . . . .
C38 C 0.8711(9) 0.3359(8) 0.4694(6) 0.0065(17) Uiso 0.5 1 d . . P B 2
C38X C 0.8464(10) 0.3566(9) 0.5004(6) 0.0116(19) Uiso 0.5 1 d . . P A 1
Pt2 Pt 0.000000 0.000000 0.000000 0.02068(14) Uani 1 2 d S . P . .
N15 N 0.1553(5) 0.1220(4) -0.1218(3) 0.0236(10) Uani 1 1 d . . . . .
N16 N 0.1118(5) 0.2343(4) 0.1299(3) 0.0209(9) Uani 1 1 d . . . . .
C39 C 0.0987(5) 0.0784(4) -0.0765(3) 0.0131(9) Uani 1 1 d . . . . .
C40 C 0.0705(5) 0.1496(4) 0.0824(3) 0.0139(10) Uani 1 1 d . . . . .
O2W O 0.4906(8) 0.1589(7) 0.5461(5) 0.0257(17) Uani 0.5 1 d . . P C 2
H2WA H 0.489738 0.082459 0.533447 0.039 Uiso 0.5 1 d R U P C 2
H2WB H 0.564248 0.193669 0.527127 0.039 Uiso 0.5 1 d R U P C 2
O3W O 0.4178(10) 0.7568(7) 0.3987(6) 0.042(2) Uani 0.5 1 d . . P D 1
H3WA H 0.436479 0.809359 0.442059 0.064 Uiso 0.5 1 d R U P D 1
H3WB H 0.500019 0.748469 0.384930 0.064 Uiso 0.5 1 d R U P D 1
O5W O 0.6202(4) 0.7034(3) 0.1682(2) 0.0211(8) Uani 1 1 d . . . E -1
H5WA H 0.692003 0.761137 0.167041 0.032 Uiso 1 1 d R U . E -1
H5WB H 0.627813 0.706757 0.215851 0.032 Uiso 1 1 d R U . E -1
O1W O 0.5345(8) 0.0822(7) 0.4520(4) 0.0233(16) Uani 0.5 1 d . . P F 1
H1WA H 0.602276 0.056944 0.468908 0.035 Uiso 0.5 1 d R U P F 1
H1WB H 0.583146 0.156714 0.470748 0.035 Uiso 0.5 1 d R U P F 1
O4W O 0.6600(4) 0.7475(3) 0.3326(2) 0.0199(8) Uani 1 1 d . . . G 1
H4WA H 0.723056 0.814148 0.350836 0.030 Uiso 1 1 d R U . G 1
H4WB H 0.696096 0.691848 0.345716 0.030 Uiso 1 1 d R U . G 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
Fe1 N1 1.996(4) . ?
Fe1 N2 1.869(4) . ?
Fe1 N3 1.983(4) . ?
Fe1 N7 1.999(4) . ?
Fe1 N8 1.862(4) . ?
Fe1 N9 1.999(4) . ?
N1 C1 1.359(6) . ?
N1 C5 1.365(5) . ?
N2 C6 1.337(6) . ?
N2 C8 1.354(6) . ?
N3 C9 1.362(6) . ?
N3 C13 1.350(6) . ?
N4 C7 1.356(6) . ?
N4 C8 1.317(6) . ?
N5 C6 1.310(6) . ?
N5 C7 1.363(6) . ?
N6 C14 1.347(6) . ?
N6 C18 1.337(6) . ?
N7 C19 1.347(6) . ?
N7 C23 1.365(6) . ?
N8 C24 1.349(6) . ?
N8 C26 1.348(6) . ?
N9 C27 1.371(5) . ?
N9 C31 1.349(5) . ?
N10 C25 1.361(6) . ?
N10 C26 1.332(6) . ?
N11 C24 1.306(6) . ?
N11 C25 1.343(6) . ?
N12 C32 1.336(7) . ?
N12 C36 1.337(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.390(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(6) . ?
C5 C6 1.478(6) . ?
C7 C14 1.467(6) . ?
C8 C9 1.476(6) . ?
C9 C10 1.381(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.398(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.406(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.397(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.377(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(6) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.388(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(7) . ?
C23 C24 1.470(6) . ?
C25 C32 1.480(6) . ?
C26 C27 1.470(6) . ?
C27 C28 1.382(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.404(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.362(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.406(8) . ?
C36 H36 0.9500 . ?
Pt1 C37 2.006(5) 2_766 ?
Pt1 C37 2.006(5) . ?
Pt1 C38 2.000(8) . ?
Pt1 C38 2.000(8) 2_766 ?
Pt1 C38X 1.995(9) . ?
Pt1 C38X 1.995(9) 2_766 ?
N13 C37 1.148(6) . ?
N14X C38X 1.132(14) . ?
N14 C38 1.139(12) . ?
Pt2 C39 1.994(5) 2 ?
Pt2 C39 1.994(5) . ?
Pt2 C40 2.004(5) 2 ?
Pt2 C40 2.004(5) . ?
N15 C39 1.155(7) . ?
N16 C40 1.145(7) . ?
O2W H2WA 0.8700 . ?
O2W H2WB 0.8698 . ?
O3W H3WA 0.8696 . ?
O3W H3WB 0.8701 . ?
O5W H5WA 0.8664 . ?
O5W H5WB 0.8539 . ?
O1W H1WA 0.8493 . ?
O1W H1WB 0.8815 . ?
O4W H4WA 0.8701 . ?
O4W H4WB 0.8703 . ?

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
N1 Fe1 N7 92.26(15) . . ?
N1 Fe1 N9 94.46(15) . . ?
N2 Fe1 N1 79.56(15) . . ?
N2 Fe1 N3 79.61(15) . . ?
N2 Fe1 N7 95.46(15) . . ?
N2 Fe1 N9 105.31(15) . . ?
N3 Fe1 N1 158.87(15) . . ?
N3 Fe1 N7 93.21(14) . . ?
N3 Fe1 N9 87.63(15) . . ?
N8 Fe1 N1 98.90(15) . . ?
N8 Fe1 N2 175.19(15) . . ?
N8 Fe1 N3 102.14(15) . . ?
N8 Fe1 N7 80.01(15) . . ?
N8 Fe1 N9 79.31(15) . . ?
N9 Fe1 N7 159.00(15) . . ?
C1 N1 Fe1 128.3(3) . . ?
C1 N1 C5 116.6(4) . . ?
C5 N1 Fe1 115.1(3) . . ?
C6 N2 Fe1 121.9(3) . . ?
C6 N2 C8 116.2(4) . . ?
C8 N2 Fe1 121.2(3) . . ?
C9 N3 Fe1 115.6(3) . . ?
C13 N3 Fe1 126.5(3) . . ?
C13 N3 C9 117.7(4) . . ?
C8 N4 C7 114.7(4) . . ?
C6 N5 C7 115.1(4) . . ?
C18 N6 C14 117.1(4) . . ?
C19 N7 Fe1 128.6(3) . . ?
C19 N7 C23 116.9(4) . . ?
C23 N7 Fe1 114.5(3) . . ?
C24 N8 Fe1 121.4(3) . . ?
C26 N8 Fe1 122.2(3) . . ?
C26 N8 C24 116.5(4) . . ?
C27 N9 Fe1 115.5(3) . . ?
C31 N9 Fe1 127.0(3) . . ?
C31 N9 C27 117.2(4) . . ?
C26 N10 C25 113.8(4) . . ?
C24 N11 C25 115.7(4) . . ?
C32 N12 C36 116.9(5) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.3(4) . . ?
C2 C1 H1 118.9 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.1(4) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 121.1 . . ?
C5 C4 C3 117.8(4) . . ?
C5 C4 H4 121.1 . . ?
N1 C5 C4 124.2(4) . . ?
N1 C5 C6 112.6(4) . . ?
C4 C5 C6 123.2(4) . . ?
N2 C6 C5 110.6(4) . . ?
N5 C6 N2 124.7(4) . . ?
N5 C6 C5 124.7(4) . . ?
N4 C7 N5 124.7(4) . . ?
N4 C7 C14 118.9(4) . . ?
N5 C7 C14 116.4(4) . . ?
N2 C8 C9 110.2(4) . . ?
N4 C8 N2 124.5(4) . . ?
N4 C8 C9 125.3(4) . . ?
N3 C9 C8 112.5(4) . . ?
N3 C9 C10 123.2(4) . . ?
C10 C9 C8 124.0(4) . . ?
C9 C10 H10 120.9 . . ?
C9 C10 C11 118.3(4) . . ?
C11 C10 H10 120.9 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.9(4) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(4) . . ?
C13 C12 H12 120.0 . . ?
N3 C13 C12 121.8(4) . . ?
N3 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
N6 C14 C7 116.9(4) . . ?
N6 C14 C15 123.2(4) . . ?
C15 C14 C7 119.9(4) . . ?
C14 C15 H15 121.1 . . ?
C16 C15 C14 117.7(4) . . ?
C16 C15 H15 121.1 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.4(4) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 120.8 . . ?
C16 C17 C18 118.5(4) . . ?
C18 C17 H17 120.8 . . ?
N6 C18 C17 124.0(4) . . ?
N6 C18 H18 118.0 . . ?
C17 C18 H18 118.0 . . ?
N7 C19 H19 118.6 . . ?
N7 C19 C20 122.8(4) . . ?
C20 C19 H19 118.6 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.6(4) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 120.9 . . ?
C22 C21 C20 118.1(4) . . ?
C22 C21 H21 120.9 . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 119.0(4) . . ?
C23 C22 H22 120.5 . . ?
N7 C23 C22 123.5(4) . . ?
N7 C23 C24 113.0(4) . . ?
C22 C23 C24 123.4(4) . . ?
N8 C24 C23 110.9(4) . . ?
N11 C24 N8 124.0(4) . . ?
N11 C24 C23 125.0(4) . . ?
N10 C25 C32 117.1(4) . . ?
N11 C25 N10 125.6(4) . . ?
N11 C25 C32 117.2(4) . . ?
N8 C26 C27 110.8(4) . . ?
N10 C26 N8 124.4(4) . . ?
N10 C26 C27 124.8(4) . . ?
N9 C27 C26 112.1(4) . . ?
N9 C27 C28 123.2(4) . . ?
C28 C27 C26 124.6(4) . . ?
C27 C28 H28 120.8 . . ?
C27 C28 C29 118.3(4) . . ?
C29 C28 H28 120.8 . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.2(4) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.6(4) . . ?
C31 C30 H30 120.2 . . ?
N9 C31 C30 122.4(4) . . ?
N9 C31 H31 118.8 . . ?
C30 C31 H31 118.8 . . ?
N12 C32 C25 117.2(4) . . ?
N12 C32 C33 123.7(4) . . ?
C33 C32 C25 119.0(4) . . ?
C32 C33 H33 121.1 . . ?
C34 C33 C32 117.8(5) . . ?
C34 C33 H33 121.1 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(5) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 120.7 . . ?
C34 C35 C36 118.6(5) . . ?
C36 C35 H35 120.7 . . ?
N12 C36 C35 123.1(5) . . ?
N12 C36 H36 118.4 . . ?
C35 C36 H36 118.4 . . ?
C37 Pt1 C37 180.0(2) 2_766 . ?
C38 Pt1 C37 88.1(3) 2_766 . ?
C38 Pt1 C37 91.9(3) . . ?
C38 Pt1 C38 180.0 2_766 . ?
C38X Pt1 C37 88.5(3) 2_766 . ?
C38X Pt1 C37 91.5(3) . . ?
C38X Pt1 C37 88.5(3) . 2_766 ?
C38X Pt1 C37 91.5(3) 2_766 2_766 ?
C38X Pt1 C38 18.4(3) 2_766 2_766 ?
C38X Pt1 C38 161.6(3) . 2_766 ?
C38X Pt1 C38X 180.0 2_766 . ?
N13 C37 Pt1 177.0(4) . . ?
N14 C38 Pt1 176.1(9) . . ?
N14X C38X Pt1 176.3(10) . . ?
C39 Pt2 C39 180.0 2 . ?
C39 Pt2 C40 91.41(19) . . ?
C39 Pt2 C40 88.59(19) 2 . ?
C39 Pt2 C40 91.41(19) 2 2 ?
C39 Pt2 C40 88.59(19) . 2 ?
C40 Pt2 C40 180.0 . 2 ?
N15 C39 Pt2 178.8(5) . . ?
N16 C40 Pt2 179.2(4) . . ?
H2WA O2W H2WB 104.5 . . ?
H3WA O3W H3WB 104.5 . . ?
H5WA O5W H5WB 98.4 . . ?
H1WA O1W H1WB 88.8 . . ?
H4WA O4W H4WB 104.5 . . ?

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 178.9(3) . . . . ?
Fe1 N1 C5 C4 -179.6(3) . . . . ?
Fe1 N1 C5 C6 1.7(4) . . . . ?
Fe1 N2 C6 N5 -171.9(3) . . . . ?
Fe1 N2 C6 C5 6.6(5) . . . . ?
Fe1 N2 C8 N4 171.1(3) . . . . ?
Fe1 N2 C8 C9 -9.4(5) . . . . ?
Fe1 N3 C9 C8 3.3(4) . . . . ?
Fe1 N3 C9 C10 177.8(3) . . . . ?
Fe1 N3 C13 C12 -172.9(3) . . . . ?
Fe1 N7 C19 C20 179.8(3) . . . . ?
Fe1 N7 C23 C22 178.4(4) . . . . ?
Fe1 N7 C23 C24 -4.8(5) . . . . ?
Fe1 N8 C24 N11 179.0(4) . . . . ?
Fe1 N8 C24 C23 2.2(5) . . . . ?
Fe1 N8 C26 N10 -178.2(4) . . . . ?
Fe1 N8 C26 C27 -0.9(5) . . . . ?
Fe1 N9 C27 C26 -2.1(5) . . . . ?
Fe1 N9 C27 C28 175.4(3) . . . . ?
Fe1 N9 C31 C30 -173.9(3) . . . . ?
N1 Fe1 N2 C6 -4.6(3) . . . . ?
N1 Fe1 N2 C8 -174.6(4) . . . . ?
N1 Fe1 N8 C24 86.9(4) . . . . ?
N1 Fe1 N8 C26 -93.1(4) . . . . ?
N1 C1 C2 C3 0.5(7) . . . . ?
N1 C5 C6 N2 -4.9(5) . . . . ?
N1 C5 C6 N5 173.5(4) . . . . ?
N2 C8 C9 N3 3.3(5) . . . . ?
N2 C8 C9 C10 -171.2(4) . . . . ?
N3 Fe1 N2 C6 179.0(3) . . . . ?
N3 Fe1 N2 C8 9.0(3) . . . . ?
N3 Fe1 N8 C24 -95.0(4) . . . . ?
N3 Fe1 N8 C26 85.0(4) . . . . ?
N3 C9 C10 C11 -4.0(7) . . . . ?
N4 C7 C14 N6 1.6(6) . . . . ?
N4 C7 C14 C15 -176.4(4) . . . . ?
N4 C8 C9 N3 -177.2(4) . . . . ?
N4 C8 C9 C10 8.3(7) . . . . ?
N5 C7 C14 N6 -179.7(4) . . . . ?
N5 C7 C14 C15 2.3(6) . . . . ?
N6 C14 C15 C16 -1.2(6) . . . . ?
N7 Fe1 N2 C6 86.7(3) . . . . ?
N7 Fe1 N2 C8 -83.3(3) . . . . ?
N7 Fe1 N8 C24 -3.8(4) . . . . ?
N7 Fe1 N8 C26 176.2(4) . . . . ?
N7 C19 C20 C21 2.2(7) . . . . ?
N7 C23 C24 N8 2.0(6) . . . . ?
N7 C23 C24 N11 -174.8(5) . . . . ?
N8 C26 C27 N9 1.9(5) . . . . ?
N8 C26 C27 C28 -175.6(4) . . . . ?
N9 Fe1 N2 C6 -96.4(3) . . . . ?
N9 Fe1 N2 C8 93.6(3) . . . . ?
N9 Fe1 N8 C24 179.8(4) . . . . ?
N9 Fe1 N8 C26 -0.2(3) . . . . ?
N9 C27 C28 C29 -0.9(7) . . . . ?
N10 C25 C32 N12 15.4(7) . . . . ?
N10 C25 C32 C33 -163.2(5) . . . . ?
N10 C26 C27 N9 179.1(4) . . . . ?
N10 C26 C27 C28 1.7(7) . . . . ?
N11 C25 C32 N12 -167.0(5) . . . . ?
N11 C25 C32 C33 14.4(8) . . . . ?
N12 C32 C33 C34 -0.2(9) . . . . ?
C1 N1 C5 C4 -0.7(6) . . . . ?
C1 N1 C5 C6 -179.3(4) . . . . ?
C1 C2 C3 C4 -0.5(7) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
C3 C4 C5 N1 0.6(6) . . . . ?
C3 C4 C5 C6 179.2(4) . . . . ?
C4 C5 C6 N2 176.4(4) . . . . ?
C4 C5 C6 N5 -5.1(7) . . . . ?
C5 N1 C1 C2 0.1(6) . . . . ?
C6 N2 C8 N4 0.6(6) . . . . ?
C6 N2 C8 C9 -179.9(4) . . . . ?
C6 N5 C7 N4 2.8(6) . . . . ?
C6 N5 C7 C14 -175.8(4) . . . . ?
C7 N4 C8 N2 1.7(6) . . . . ?
C7 N4 C8 C9 -177.7(4) . . . . ?
C7 N5 C6 N2 -0.2(6) . . . . ?
C7 N5 C6 C5 -178.5(4) . . . . ?
C7 C14 C15 C16 176.6(4) . . . . ?
C8 N2 C6 N5 -1.4(6) . . . . ?
C8 N2 C6 C5 177.1(4) . . . . ?
C8 N4 C7 N5 -3.5(6) . . . . ?
C8 N4 C7 C14 175.1(4) . . . . ?
C8 C9 C10 C11 169.9(4) . . . . ?
C9 N3 C13 C12 1.5(6) . . . . ?
C9 C10 C11 C12 0.7(7) . . . . ?
C10 C11 C12 C13 3.3(7) . . . . ?
C11 C12 C13 N3 -4.6(7) . . . . ?
C13 N3 C9 C8 -171.7(4) . . . . ?
C13 N3 C9 C10 2.9(6) . . . . ?
C14 N6 C18 C17 -1.1(6) . . . . ?
C14 C15 C16 C17 -0.9(6) . . . . ?
C15 C16 C17 C18 2.0(7) . . . . ?
C16 C17 C18 N6 -1.0(7) . . . . ?
C18 N6 C14 C7 -175.7(4) . . . . ?
C18 N6 C14 C15 2.2(6) . . . . ?
C19 N7 C23 C22 -2.2(7) . . . . ?
C19 N7 C23 C24 174.5(4) . . . . ?
C19 C20 C21 C22 -3.2(7) . . . . ?
C20 C21 C22 C23 1.6(7) . . . . ?
C21 C22 C23 N7 1.2(7) . . . . ?
C21 C22 C23 C24 -175.3(5) . . . . ?
C22 C23 C24 N8 178.7(5) . . . . ?
C22 C23 C24 N11 2.0(8) . . . . ?
C23 N7 C19 C20 0.5(6) . . . . ?
C24 N8 C26 N10 1.8(7) . . . . ?
C24 N8 C26 C27 179.1(4) . . . . ?
C24 N11 C25 N10 3.5(8) . . . . ?
C24 N11 C25 C32 -173.9(5) . . . . ?
C25 N10 C26 N8 -0.1(7) . . . . ?
C25 N10 C26 C27 -177.0(5) . . . . ?
C25 N11 C24 N8 -1.4(8) . . . . ?
C25 N11 C24 C23 174.9(5) . . . . ?
C25 C32 C33 C34 178.3(5) . . . . ?
C26 N8 C24 N11 -1.0(7) . . . . ?
C26 N8 C24 C23 -177.8(4) . . . . ?
C26 N10 C25 N11 -2.7(8) . . . . ?
C26 N10 C25 C32 174.7(5) . . . . ?
C26 C27 C28 C29 176.2(4) . . . . ?
C27 N9 C31 C30 -0.7(6) . . . . ?
C27 C28 C29 C30 -0.3(7) . . . . ?
C28 C29 C30 C31 1.0(7) . . . . ?
C29 C30 C31 N9 -0.5(7) . . . . ?
C31 N9 C27 C26 -176.1(4) . . . . ?
C31 N9 C27 C28 1.4(6) . . . . ?
C32 N12 C36 C35 1.0(8) . . . . ?
C32 C33 C34 C35 0.2(9) . . . . ?
C33 C34 C35 C36 0.3(9) . . . . ?
C34 C35 C36 N12 -1.0(9) . . . . ?
C36 N12 C32 C25 -178.9(5) . . . . ?
C36 N12 C32 C33 -0.5(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_shm3fept_151
_database_code_depnum_ccdc_archive 'CCDC 2342171'
loop_
_audit_author_name
_audit_author_address
'Sergiu Shova'
;Institute of Macromolecular Chemistry, Iasi
Romania
;
_audit_update_record             
;
2024-03-21 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_audit_creation_date             2024-01-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H12 Fe N10 Pt, 2(H2 O), C2 H3 N'
_chemical_formula_sum            'C24 H19 Fe N11 O2 Pt'
_chemical_formula_weight         744.44
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2213(8)
_cell_length_b                   10.5204(7)
_cell_length_c                   15.0384(13)
_cell_angle_alpha                95.003(3)
_cell_angle_beta                 93.519(2)
_cell_angle_gamma                116.499(14)
_cell_volume                     1292.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4102
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      25.0220
_cell_measurement_theta_min      2.1510
_shelx_estimated_absorpt_T_max   0.889
_shelx_estimated_absorpt_T_min   0.795
_exptl_absorpt_coefficient_mu    6.013
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            46290
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         2.181
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ?
_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                4412
_reflns_number_total             4557
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4557
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0141
_refine_ls_R_factor_gt           0.0131
_refine_ls_restrained_S_all      1.057
_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)+(0.0149P)²+1.7448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0312
_refine_ls_wR_factor_ref         0.0316
_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,H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N11-C23 = N11X-C23X
 1.2 with sigma of 0.01
 C24-C23 = C24-C23X
 1.52 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uiso(N11) = Uiso(N11X)
Uiso(C23X) = Uiso(C23)
4. Others
 Fixed Sof: N11(0.44435) N11X(0.55565) C23(0.44435) C23X(0.55565)
 H24A(0.44435) H24B(0.44435) H24C(0.44435) H24D(0.55565) H24E(0.55565)
 H24F(0.55565)
5.a Free rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18)
5.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C24(H24D,H24E,H24F)
;
_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 -0.88961(2) -0.18629(2) 0.16635(2) 0.00913(3) Uani 1 1 d . . . . .
Fe1 Fe -0.90215(4) -0.68684(3) 0.17587(2) 0.00921(7) Uani 1 1 d . . . . .
N1 N -1.1272(2) -0.7775(2) 0.24726(13) 0.0129(4) Uani 1 1 d . . . . .
N2 N -0.6292(2) -0.5933(2) 0.18995(12) 0.0126(4) Uani 1 1 d . . . . .
N3 N -0.8257(2) -0.68597(19) 0.31262(12) 0.0103(4) Uani 1 1 d . . . . .
N4 N -0.8974(2) -0.7838(2) 0.44771(12) 0.0128(4) Uani 1 1 d . . . . .
N5 N -0.6198(2) -0.6804(2) 0.41606(12) 0.0124(4) Uani 1 1 d . . . . .
N6 N -0.5258(2) -0.7153(2) 0.58071(13) 0.0153(4) Uani 1 1 d . . . . .
N7 N -0.8860(2) -0.4808(2) 0.17939(13) 0.0139(4) Uani 1 1 d . . . . .
N8 N -0.7875(3) -0.0965(2) 0.37428(14) 0.0213(5) Uani 1 1 d . . . . .
N9 N -1.0173(3) -0.2740(2) -0.03861(14) 0.0209(5) Uani 1 1 d . . . . .
N10 N -0.9051(2) 0.1043(2) 0.16054(12) 0.0142(4) Uani 1 1 d . . . . .
C1 C -1.2803(3) -0.8161(3) 0.21164(17) 0.0191(5) Uani 1 1 d . . . . .
H1 H -1.299073 -0.807935 0.150054 0.023 Uiso 1 1 calc R U . . .
C2 C -1.4120(3) -0.8673(3) 0.26126(18) 0.0205(5) Uani 1 1 d . . . . .
H2 H -1.518783 -0.894873 0.233469 0.025 Uiso 1 1 calc R U . . .
C3 C -1.3877(3) -0.8783(3) 0.35087(18) 0.0201(5) Uani 1 1 d . . . . .
H3 H -1.476631 -0.911184 0.385962 0.024 Uiso 1 1 calc R U . . .
C4 C -1.2305(3) -0.8402(2) 0.38900(16) 0.0159(5) Uani 1 1 d . . . . .
H4 H -1.209533 -0.847358 0.450527 0.019 Uiso 1 1 calc R U . . .
C5 C -1.1055(3) -0.7916(2) 0.33508(15) 0.0119(5) Uani 1 1 d . . . . .
C6 C -0.9344(3) -0.7515(2) 0.36876(15) 0.0109(4) Uani 1 1 d . . . . .
C7 C -0.7377(3) -0.7423(2) 0.46871(15) 0.0114(4) Uani 1 1 d . . . . .
C8 C -0.6714(3) -0.6557(2) 0.33802(14) 0.0101(4) Uani 1 1 d . . . . .
C9 C -0.5572(3) -0.5949(2) 0.27066(14) 0.0110(4) Uani 1 1 d . . . . .
C10 C -0.3913(3) -0.5453(2) 0.28998(16) 0.0146(5) Uani 1 1 d . . . . .
H10 H -0.346025 -0.548223 0.347793 0.018 Uiso 1 1 calc R U . . .
C11 C -0.2922(3) -0.4911(3) 0.22300(17) 0.0193(5) Uani 1 1 d . . . . .
H11 H -0.177430 -0.456107 0.233972 0.023 Uiso 1 1 calc R U . . .
C12 C -0.3634(3) -0.4889(3) 0.14023(17) 0.0220(5) Uani 1 1 d . . . . .
H12 H -0.298331 -0.452878 0.093070 0.026 Uiso 1 1 calc R U . . .
C13 C -0.5309(3) -0.5399(3) 0.12664(16) 0.0183(5) Uani 1 1 d . . . . .
H13 H -0.578310 -0.536862 0.069477 0.022 Uiso 1 1 calc R U . . .
C14 C -0.6867(3) -0.7662(2) 0.55904(15) 0.0126(5) Uani 1 1 d . . . . .
C15 C -0.8013(3) -0.8331(2) 0.61682(16) 0.0154(5) Uani 1 1 d . . . . .
H15 H -0.914525 -0.869050 0.598731 0.018 Uiso 1 1 calc R U . . .
C16 C -0.7456(3) -0.8460(3) 0.70210(16) 0.0189(5) Uani 1 1 d . . . . .
H16 H -0.820619 -0.890920 0.743539 0.023 Uiso 1 1 calc R U . . .
C17 C -0.5801(3) -0.7926(3) 0.72563(16) 0.0184(5) Uani 1 1 d . . . . .
H17 H -0.538971 -0.799104 0.783652 0.022 Uiso 1 1 calc R U . . .
C18 C -0.4750(3) -0.7293(3) 0.66262(16) 0.0175(5) Uani 1 1 d . . . . .
H18 H -0.361214 -0.694149 0.678618 0.021 Uiso 1 1 calc R U . . .
C19 C -0.8837(3) -0.3718(2) 0.17385(14) 0.0113(5) Uani 1 1 d . . . . .
C20 C -0.8207(3) -0.1290(2) 0.29790(15) 0.0126(5) Uani 1 1 d . . . . .
C21 C -0.9672(3) -0.2434(2) 0.03609(16) 0.0153(5) Uani 1 1 d . . . . .
C22 C -0.8980(3) -0.0018(2) 0.16142(14) 0.0126(5) Uani 1 1 d . . . . .
O1W O -0.2363(2) -0.53984(19) 0.50499(12) 0.0222(4) Uani 1 1 d G . . . .
H1WA H -0.336117 -0.597728 0.512608 0.033 Uiso 1 1 d G U . . .
H1WB H -0.176608 -0.560612 0.542318 0.033 Uiso 1 1 d G U . . .
O2W O -0.0013(2) -0.5802(2) 0.60661(13) 0.0279(4) Uani 1 1 d G . . . .
H2WA H 0.076247 -0.548835 0.571921 0.042 Uiso 1 1 d G U . . .
H2WB H -0.035582 -0.671651 0.607425 0.042 Uiso 1 1 d G U . . .
N11 N -0.4280(9) -0.8494(10) 0.9936(6) 0.0729(15) Uiso 0.4443 1 d D . P A 1
N11X N -0.3998(8) -0.7466(8) 0.9872(5) 0.0729(15) Uiso 0.5556 1 d D . P B 2
C23 C -0.5605(8) -0.8704(8) 0.9779(5) 0.0343(10) Uiso 0.4443 1 d D . P A 1
C23X C -0.5413(6) -0.8183(6) 0.9754(4) 0.0343(10) Uiso 0.5556 1 d D . P B 2
C24 C -0.7191(4) -0.8919(4) 0.9578(2) 0.0523(10) Uani 1 1 d D . . . .
H24A H -0.782561 -0.984469 0.920620 0.078 Uiso 0.4443 1 calc R U P A 1
H24B H -0.718400 -0.815171 0.924987 0.078 Uiso 0.4443 1 calc R U P A 1
H24C H -0.768371 -0.891147 1.013636 0.078 Uiso 0.4443 1 calc R U P A 1
H24D H -0.751704 -0.895230 0.894055 0.078 Uiso 0.5556 1 calc R U P A 2
H24E H -0.764992 -0.840127 0.994385 0.078 Uiso 0.5556 1 calc R U P A 2
H24F H -0.759710 -0.989650 0.973220 0.078 Uiso 0.5556 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C19 1.989(2) . ?
Pt1 C20 1.994(2) . ?
Pt1 C21 1.987(2) . ?
Pt1 C22 1.985(2) . ?
Fe1 N1 2.248(2) . ?
Fe1 N2 2.2439(19) . ?
Fe1 N3 2.1306(18) . ?
Fe1 N7 2.1014(19) . ?
Fe1 N9 2.091(2) 2_345 ?
Fe1 N10 2.1774(19) 1_545 ?
N1 C1 1.342(3) . ?
N1 C5 1.355(3) . ?
N2 C9 1.353(3) . ?
N2 C13 1.338(3) . ?
N3 C6 1.335(3) . ?
N3 C8 1.333(3) . ?
N4 C6 1.328(3) . ?
N4 C7 1.343(3) . ?
N5 C7 1.340(3) . ?
N5 C8 1.329(3) . ?
N6 C14 1.340(3) . ?
N6 C18 1.334(3) . ?
N7 C19 1.148(3) . ?
N8 C20 1.151(3) . ?
N9 C21 1.149(3) . ?
N10 C22 1.147(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.385(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(3) . ?
C5 C6 1.482(3) . ?
C7 C14 1.488(3) . ?
C8 C9 1.479(3) . ?
C9 C10 1.380(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(4) . ?
C18 H18 0.9500 . ?
O1W H1WA 0.8698 . ?
O1W H1WB 0.8695 . ?
O2W H2WA 0.8702 . ?
O2W H2WB 0.8696 . ?
N11 C23 1.145(7) . ?
N11X C23X 1.172(6) . ?
C23 C24 1.386(6) . ?
C23X C24 1.461(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 H24D 0.9800 . ?
C24 H24E 0.9800 . ?
C24 H24F 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
C19 Pt1 C20 90.88(9) . . ?
C21 Pt1 C19 90.17(9) . . ?
C21 Pt1 C20 177.56(9) . . ?
C22 Pt1 C19 178.70(9) . . ?
C22 Pt1 C20 88.16(9) . . ?
C22 Pt1 C21 90.75(9) . . ?
N2 Fe1 N1 145.66(7) . . ?
N3 Fe1 N1 72.64(7) . . ?
N3 Fe1 N2 73.02(7) . . ?
N3 Fe1 N10 82.74(7) . 1_545 ?
N7 Fe1 N1 95.46(7) . . ?
N7 Fe1 N2 90.42(7) . . ?
N7 Fe1 N3 101.06(7) . . ?
N7 Fe1 N10 174.23(7) . 1_545 ?
N9 Fe1 N1 106.39(8) 2_345 . ?
N9 Fe1 N2 107.48(8) 2_345 . ?
N9 Fe1 N3 169.55(7) 2_345 . ?
N9 Fe1 N7 89.39(8) 2_345 . ?
N9 Fe1 N10 86.86(7) 2_345 1_545 ?
N10 Fe1 N1 89.81(7) 1_545 . ?
N10 Fe1 N2 86.53(7) 1_545 . ?
C1 N1 Fe1 126.23(16) . . ?
C1 N1 C5 117.0(2) . . ?
C5 N1 Fe1 116.74(14) . . ?
C9 N2 Fe1 116.19(15) . . ?
C13 N2 Fe1 127.12(16) . . ?
C13 N2 C9 116.7(2) . . ?
C6 N3 Fe1 120.83(14) . . ?
C8 N3 Fe1 120.27(15) . . ?
C8 N3 C6 116.46(19) . . ?
C6 N4 C7 114.36(19) . . ?
C8 N5 C7 114.32(19) . . ?
C18 N6 C14 117.6(2) . . ?
C19 N7 Fe1 174.08(18) . . ?
C21 N9 Fe1 175.6(2) . 2_345 ?
C22 N10 Fe1 172.76(18) . 1_565 ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.5(2) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.9(2) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.7(2) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.2(2) . . ?
C5 C4 H4 120.9 . . ?
N1 C5 C4 123.7(2) . . ?
N1 C5 C6 113.90(19) . . ?
C4 C5 C6 122.4(2) . . ?
N3 C6 C5 114.54(19) . . ?
N4 C6 N3 124.3(2) . . ?
N4 C6 C5 121.1(2) . . ?
N4 C7 C14 117.0(2) . . ?
N5 C7 N4 126.0(2) . . ?
N5 C7 C14 117.01(19) . . ?
N3 C8 C9 114.88(19) . . ?
N5 C8 N3 124.4(2) . . ?
N5 C8 C9 120.64(19) . . ?
N2 C9 C8 114.46(19) . . ?
N2 C9 C10 123.7(2) . . ?
C10 C9 C8 121.8(2) . . ?
C9 C10 H10 120.8 . . ?
C9 C10 C11 118.4(2) . . ?
C11 C10 H10 120.8 . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.7(2) . . ?
C12 C11 H11 120.7 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.2(2) . . ?
C13 C12 H12 120.4 . . ?
N2 C13 C12 123.3(2) . . ?
N2 C13 H13 118.4 . . ?
C12 C13 H13 118.4 . . ?
N6 C14 C7 115.9(2) . . ?
N6 C14 C15 123.3(2) . . ?
C15 C14 C7 120.8(2) . . ?
C14 C15 H15 120.9 . . ?
C14 C15 C16 118.1(2) . . ?
C16 C15 H15 120.9 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.1(2) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 120.7 . . ?
C16 C17 C18 118.5(2) . . ?
C18 C17 H17 120.7 . . ?
N6 C18 C17 123.3(2) . . ?
N6 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
N7 C19 Pt1 177.4(2) . . ?
N8 C20 Pt1 177.1(2) . . ?
N9 C21 Pt1 176.8(2) . . ?
N10 C22 Pt1 178.2(2) . . ?
H1WA O1W H1WB 104.5 . . ?
H2WA O2W H2WB 109.4 . . ?
N11 C23 C24 178.2(9) . . ?
N11X C23X C24 173.0(7) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
C23X C24 H24D 109.5 . . ?
C23X C24 H24E 109.5 . . ?
C23X C24 H24F 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H24D C24 H24E 109.5 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 N11 0.95 2.48 3.399(9) 162.6 1_454 yes
C10 H10 O1W 0.95 2.49 3.439(3) 174.7 . yes
C15 H15 N8 0.95 2.67 3.539(3) 152.5 2_346 yes
C24 H24C N10 0.98 2.60 3.583(4) 178.6 1_546 yes

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 -178.08(18) . . . . ?
Fe1 N1 C5 C4 177.39(17) . . . . ?
Fe1 N1 C5 C6 -3.3(2) . . . . ?
Fe1 N2 C9 C8 -1.4(2) . . . . ?
Fe1 N2 C9 C10 178.21(17) . . . . ?
Fe1 N2 C13 C12 -177.51(18) . . . . ?
Fe1 N3 C6 N4 164.25(16) . . . . ?
Fe1 N3 C6 C5 -13.8(2) . . . . ?
Fe1 N3 C8 N5 -165.68(16) . . . . ?
Fe1 N3 C8 C9 12.4(2) . . . . ?
N1 C1 C2 C3 0.9(4) . . . . ?
N1 C5 C6 N3 10.7(3) . . . . ?
N1 C5 C6 N4 -167.50(19) . . . . ?
N2 C9 C10 C11 -0.2(3) . . . . ?
N3 C8 C9 N2 -6.7(3) . . . . ?
N3 C8 C9 C10 173.7(2) . . . . ?
N4 C7 C14 N6 -175.69(19) . . . . ?
N4 C7 C14 C15 2.3(3) . . . . ?
N5 C7 C14 N6 3.8(3) . . . . ?
N5 C7 C14 C15 -178.3(2) . . . . ?
N5 C8 C9 N2 171.48(19) . . . . ?
N5 C8 C9 C10 -8.2(3) . . . . ?
N6 C14 C15 C16 1.0(3) . . . . ?
C1 N1 C5 C4 -1.3(3) . . . . ?
C1 N1 C5 C6 178.04(19) . . . . ?
C1 C2 C3 C4 -1.4(4) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C3 C4 C5 N1 0.7(3) . . . . ?
C3 C4 C5 C6 -178.5(2) . . . . ?
C4 C5 C6 N3 -170.0(2) . . . . ?
C4 C5 C6 N4 11.8(3) . . . . ?
C5 N1 C1 C2 0.5(3) . . . . ?
C6 N3 C8 N5 -3.3(3) . . . . ?
C6 N3 C8 C9 174.83(18) . . . . ?
C6 N4 C7 N5 -3.5(3) . . . . ?
C6 N4 C7 C14 175.87(19) . . . . ?
C7 N4 C6 N3 1.2(3) . . . . ?
C7 N4 C6 C5 179.17(19) . . . . ?
C7 N5 C8 N3 1.2(3) . . . . ?
C7 N5 C8 C9 -176.75(19) . . . . ?
C7 C14 C15 C16 -176.9(2) . . . . ?
C8 N3 C6 N4 1.9(3) . . . . ?
C8 N3 C6 C5 -176.16(18) . . . . ?
C8 N5 C7 N4 2.4(3) . . . . ?
C8 N5 C7 C14 -177.00(19) . . . . ?
C8 C9 C10 C11 179.4(2) . . . . ?
C9 N2 C13 C12 0.5(3) . . . . ?
C9 C10 C11 C12 0.1(3) . . . . ?
C10 C11 C12 C13 0.4(4) . . . . ?
C11 C12 C13 N2 -0.7(4) . . . . ?
C13 N2 C9 C8 -179.65(19) . . . . ?
C13 N2 C9 C10 0.0(3) . . . . ?
C14 N6 C18 C17 -0.4(3) . . . . ?
C14 C15 C16 C17 -0.2(3) . . . . ?
C15 C16 C17 C18 -0.7(4) . . . . ?
C16 C17 C18 N6 1.1(4) . . . . ?
C18 N6 C14 C7 177.2(2) . . . . ?
C18 N6 C14 C15 -0.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
