#------------------------------------------------------------------------------
#$Date: 2024-07-05 20:01:01 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293152 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/58/7715899.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7715899
loop_
_publ_author_name
'Visinescu, Diana'
'Shylin, Sergii I.'
'Shova, Sergiu'
'Novitchi, Ghenadie'
'Popescu, Delia-Laura'
'Alexandru, Maria-Gabriela'
_publ_section_title
;
 New cyanido-bridged iron(II) spin crossover coordination polymers with an
 unusual ladder-like topology: an alternative to Hofmann clathrates.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9062
_journal_page_last               9071
_journal_paper_doi               10.1039/d4dt00870g
_journal_volume                  53
_journal_year                    2024
_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
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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)
;
_audit_update_record
;
2024-03-21 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                101.995(7)
_cell_angle_beta                 93.012(7)
_cell_angle_gamma                102.090(6)
_cell_formula_units_Z            2
_cell_length_a                   9.8400(8)
_cell_length_b                   11.7209(9)
_cell_length_c                   18.2393(15)
_cell_measurement_reflns_used    3643
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.9590
_cell_measurement_theta_min      1.8430
_cell_volume                     2001.9(3)
_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)'
_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_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
_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_crystal_colour            'metallic dark black'
_exptl_crystal_density_diffrn    1.574
_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
_refine_diff_density_max         0.956
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.117
_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_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0628
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6822
_reflns_number_total             10550
_reflns_threshold_expression     'I > 2σ(I)'
_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)
;
_cod_data_source_file            d4dt00870g2.cif
_cod_data_source_block           shi_6031_gaal_twin1_hklf4
_cod_depositor_comments
'Adding full bibliography for 7715897--7715901.cif.'
_cod_database_code               7715899
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.974
_shelx_estimated_absorpt_t_min   0.880
_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)
;
_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_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
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'
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) . . ?
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_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5114(11)
2 0.4886(11)
