#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:12:43 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261662 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/63/7706373.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_7706373
loop_
_publ_author_name
'Ahmed, Manan'
'Brand, Helen E. A.'
'Peterson, Vanessa K.'
'Clegg, Jack K.'
'Kepert, Cameron J.'
'Price, Jason R.'
'Powell, Benjamin J.'
'Neville, Suzanne M.'
_publ_section_title
;
 Dual-supramolecular contacts induce extreme Hofmann framework distortion
 and multi-stepped spin-crossover.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1434
_journal_page_last               1442
_journal_paper_doi               10.1039/d0dt04007j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C78 H54 Fe3 N42 O12 Pd3, 6(H2 O)'
_chemical_formula_sum            'C78 H66 Fe3 N42 O18 Pd3'
_chemical_formula_weight         2366.44
_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             2020-10-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-12-17 deposited with the CCDC.	2021-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                110.052(3)
_cell_angle_beta                 106.996(3)
_cell_angle_gamma                93.533(4)
_cell_formula_units_Z            1
_cell_length_a                   10.1602(9)
_cell_length_b                   15.7199(15)
_cell_length_c                   15.9084(14)
_cell_measurement_reflns_used    4481
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.5588
_cell_measurement_theta_min      2.3642
_cell_volume                     2245.2(4)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9976
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.578
_diffrn_reflns_theta_min         2.131
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    1.153
_exptl_absorpt_correction_T_max  0.159
_exptl_absorpt_correction_T_min  0.144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS- Bruker- v2018.1.0'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   0.745554
_exptl_transmission_factor_min   0.594711
_refine_diff_density_max         1.657
_refine_diff_density_min         -1.358
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         9976
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0638
_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)+(0.0584P)²+18.2760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1633
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7194
_reflns_number_total             9976
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt04007j2.cif
_cod_data_source_block           tri_100
_cod_depositor_comments
'Adding full bibliography for 7706372--7706374.cif.'
_cod_database_code               7706373
_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   0.972
_shelx_estimated_absorpt_t_min   0.478
_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. Others
 Fixed Sof: O9A(0.5)
3.a Free rotating group:
 O7(H7A,H7B), O8(H8A,H8B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C5(H5), C16(H16), C28(H28), C20(H20), C29(H29), C12(H12),
 C30(H30), C19(H19), C6(H6), C27(H27), C24(H24), C18(H18), C31(H31), C9(H9),
 C7(H7), C22(H22), C10(H10), C37(H37), C23(H23), C35(H35), C17(H17), C36(H36),
 C11(H11), C25(H25), C34(H34)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Pd1 Pd 0.16277(4) 0.50888(3) 0.33695(3) 0.00971(12) Uani 1 1 d . . . . .
Pd2 Pd 0.500000 0.500000 0.000000 0.00967(14) Uani 1 2 d S . P . .
Fe1 Fe 0.000000 0.500000 0.000000 0.0092(2) Uani 1 2 d S . P . .
Fe2 Fe 0.66116(8) 0.50864(5) 0.33628(5) 0.01029(17) Uani 1 1 d . . . . .
N21 N -0.1497(5) 0.5020(3) 0.3336(3) 0.0133(9) Uani 1 1 d . . . . .
N20 N 0.6049(5) 0.5196(3) 0.2134(3) 0.0150(10) Uani 1 1 d . . . . .
N8 N 0.4720(5) 0.5155(3) 0.3390(3) 0.0136(9) Uani 1 1 d . . . . .
N1 N 0.1925(5) 0.5081(3) 0.0026(3) 0.0133(9) Uani 1 1 d . . . . .
N2 N 0.0611(4) 0.5162(3) 0.1330(3) 0.0117(9) Uani 1 1 d . . . . .
N9 N 0.2796(5) 0.5043(3) 0.5410(3) 0.0158(10) Uani 1 1 d . . . . .
N3 N 0.0079(5) 0.6350(3) 0.0310(3) 0.0155(10) Uani 1 1 d . . . . .
N10 N 0.7152(5) 0.6434(3) 0.4048(3) 0.0175(10) Uani 1 1 d . . . . .
C39 C 0.5661(5) 0.5141(4) 0.1360(4) 0.0126(11) Uani 1 1 d . . . . .
N15 N 0.5959(5) 0.3751(3) 0.2661(3) 0.0168(10) Uani 1 1 d . . . . .
N16 N 0.4670(5) 0.3404(4) 0.1938(4) 0.0237(11) Uani 1 1 d . . . . .
C38 C 0.2345(6) 0.5044(4) 0.4666(4) 0.0150(11) Uani 1 1 d . . . . .
C15 C -0.0342(6) 0.5039(4) 0.3370(4) 0.0153(11) Uani 1 1 d . . . . .
C1 C 0.3061(6) 0.5063(4) 0.0027(4) 0.0137(11) Uani 1 1 d . . . . .
O7 O 0.3687(6) 0.6871(4) 0.2320(5) 0.0560(18) Uani 1 1 d G . . . .
H7A H 0.297853 0.688742 0.186349 0.084 Uiso 1 1 d G U . . .
H7B H 0.358791 0.633411 0.236085 0.084 Uiso 1 1 d G U . . .
N4 N 0.1208(5) 0.7019(3) 0.0924(4) 0.0199(11) Uani 1 1 d . . . . .
N6 N -0.1365(6) 0.8258(3) 0.0083(4) 0.0253(12) Uani 1 1 d . . . . .
C2 C 0.0983(5) 0.5156(4) 0.2087(4) 0.0113(10) Uani 1 1 d . . . . .
C14 C 0.3597(6) 0.5136(4) 0.3364(4) 0.0130(11) Uani 1 1 d . . . . .
N5 N -0.0492(5) 0.7661(3) 0.0318(4) 0.0211(11) Uani 1 1 d . . . . .
N18 N 0.5783(6) 0.1335(3) 0.1932(4) 0.0268(12) Uani 1 1 d . . . . .
N17 N 0.5700(5) 0.2259(3) 0.2137(4) 0.0213(11) Uani 1 1 d . . . . .
N12 N 0.7297(6) 0.7915(3) 0.4509(4) 0.0265(12) Uani 1 1 d . . . . .
O1 O 0.0912(6) 1.3006(4) 0.1954(4) 0.0470(14) Uani 1 1 d . . . . .
O2 O -0.0057(7) 1.2310(4) 0.2649(4) 0.0508(15) Uani 1 1 d . . . . .
C4 C 0.0850(6) 0.7810(4) 0.0915(4) 0.0201(12) Uani 1 1 d . . . . .
H4 H 0.143893 0.839566 0.127079 0.024 Uiso 1 1 calc R U . . .
N13 N 0.7226(6) 0.8822(3) 0.4592(4) 0.0312(13) Uani 1 1 d . . . . .
C3 C -0.0927(6) 0.6743(4) -0.0054(4) 0.0161(11) Uani 1 1 d . . . . .
H3 H -0.181836 0.642808 -0.050661 0.019 Uiso 1 1 calc R U . . .
N7 N -0.0090(6) 1.2565(4) 0.1977(4) 0.0283(12) Uani 1 1 d . . . . .
C5 C -0.0891(7) 0.9111(4) 0.0535(4) 0.0205(12) Uani 1 1 d . . . . .
H5 H 0.001536 0.931922 0.100224 0.025 Uiso 1 1 calc R U . . .
C16 C 0.6569(7) 0.7082(4) 0.3839(4) 0.0204(12) Uani 1 1 d . . . . .
H16 H 0.576567 0.699045 0.330599 0.025 Uiso 1 1 calc R U . . .
O4 O 0.3116(7) 0.9911(4) 0.2044(4) 0.0558(17) Uani 1 1 d . . . . .
O6 O 1.1829(7) -0.0961(5) 0.3552(5) 0.0636(18) Uani 1 1 d . . . . .
C28 C 0.6551(6) 0.3057(4) 0.2762(4) 0.0185(12) Uani 1 1 d . . . . .
H28 H 0.744037 0.310823 0.320707 0.022 Uiso 1 1 calc R U . . .
N11 N 0.8272(6) 0.6838(4) 0.4890(4) 0.0431(18) Uani 1 1 d . . . . .
O5 O 1.0848(7) -0.0007(4) 0.2966(5) 0.0557(16) Uani 1 1 d . . . . .
C20 C 0.4845(7) 1.0154(4) 0.3770(5) 0.0265(14) Uani 1 1 d . . . . .
H20 H 0.403331 0.969381 0.339384 0.032 Uiso 1 1 calc R U . . .
C29 C 0.6857(7) 0.1173(4) 0.2484(5) 0.0253(13) Uani 1 1 d . . . . .
H29 H 0.752699 0.165766 0.300312 0.030 Uiso 1 1 calc R U . . .
C12 C -0.2053(7) 1.3077(4) 0.1090(5) 0.0240(14) Uani 1 1 d . . . . .
H12 H -0.158883 1.369811 0.144293 0.029 Uiso 1 1 calc R U . . .
C21 C 0.4751(7) 1.1101(4) 0.3879(4) 0.0257(14) Uani 1 1 d . . . . .
C30 C 0.6997(7) 0.0221(4) 0.2279(5) 0.0289(15) Uani 1 1 d . . . . .
H30 H 0.629742 -0.024228 0.175637 0.035 Uiso 1 1 calc R U . . .
C19 C 0.5995(8) 0.9902(4) 0.4165(5) 0.0292(15) Uani 1 1 d . . . . .
H19 H 0.682119 1.035590 0.450278 0.035 Uiso 1 1 calc R U . . .
C13 C -0.1427(7) 1.2339(4) 0.1222(5) 0.0251(14) Uani 1 1 d . . . . .
C6 C -0.1757(7) 0.9772(4) 0.0329(5) 0.0249(13) Uani 1 1 d . . . . .
H6 H -0.264905 0.955703 -0.015391 0.030 Uiso 1 1 calc R U . . .
C27 C 0.4569(7) 0.2531(4) 0.1647(5) 0.0249(14) Uani 1 1 d . . . . .
H27 H 0.379097 0.211344 0.114337 0.030 Uiso 1 1 calc R U . . .
C8 C -0.2029(7) 1.1397(4) 0.0676(5) 0.0239(13) Uani 1 1 d . . . . .
O8 O 1.1074(9) 0.6852(6) 0.5489(6) 0.101(3) Uani 1 1 d G . . . .
H8A H 1.060051 0.655236 0.570674 0.151 Uiso 1 1 d G U . . .
H8B H 1.157803 0.649903 0.521713 0.151 Uiso 1 1 d G U . . .
C24 C 0.4600(8) 1.2981(5) 0.4234(5) 0.0345(17) Uani 1 1 d . . . . .
H24 H 0.453766 1.360991 0.435973 0.041 Uiso 1 1 calc R U . . .
C18 C 0.6080(7) 0.8960(4) 0.4114(5) 0.0273(14) Uani 1 1 d . . . . .
H18 H 0.530632 0.847067 0.373780 0.033 Uiso 1 1 calc R U . . .
O3 O 0.1986(7) 1.0957(4) 0.1808(4) 0.0568(16) Uani 1 1 d . . . . .
C31 C 0.8080(7) -0.0033(5) 0.2800(5) 0.0270(14) Uani 1 1 d . . . . .
H31 H 0.878277 0.042929 0.332093 0.032 Uiso 1 1 calc R U . . .
C9 C -0.3353(8) 1.1262(5) 0.0023(5) 0.0320(16) Uani 1 1 d . . . . .
H9 H -0.382350 1.064878 -0.036837 0.038 Uiso 1 1 calc R U . . .
C7 C -0.1307(7) 1.0670(4) 0.0811(5) 0.0286(15) Uani 1 1 d . . . . .
H7 H -0.041684 1.085055 0.129512 0.034 Uiso 1 1 calc R U . . .
N14 N 0.2895(8) 1.0699(5) 0.2319(5) 0.0459(17) Uani 1 1 d . . . . .
C22 C 0.5674(8) 1.1826(4) 0.4684(5) 0.0345(17) Uani 1 1 d . . . . .
H22 H 0.637512 1.168221 0.513295 0.041 Uiso 1 1 calc R U . . .
C32 C 0.8213(7) -0.1008(4) 0.2587(5) 0.0279(15) Uani 1 1 d . . . . .
C10 C -0.4006(9) 1.1965(5) -0.0080(5) 0.0405(19) Uani 1 1 d . . . . .
H10 H -0.493033 1.183177 -0.051569 0.049 Uiso 1 1 calc R U . . .
C26 C 0.3784(8) 1.1386(4) 0.3256(5) 0.0317(15) Uani 1 1 d . . . . .
C37 C 0.6976(9) -0.1689(5) 0.2188(5) 0.0388(18) Uani 1 1 d . . . . .
H37 H 0.609253 -0.149836 0.208273 0.047 Uiso 1 1 calc R U . . .
C23 C 0.5595(9) 1.2747(5) 0.4844(6) 0.0402(19) Uani 1 1 d . . . . .
H23 H 0.625054 1.321551 0.538946 0.048 Uiso 1 1 calc R U . . .
C35 C 0.8345(9) -0.2905(5) 0.2173(6) 0.0384(18) Uani 1 1 d . . . . .
H35 H 0.838112 -0.353829 0.204267 0.046 Uiso 1 1 calc R U . . .
C17 C 0.8324(8) 0.7719(5) 0.5141(6) 0.048(2) Uani 1 1 d . . . . .
H17 H 0.899336 0.816818 0.569553 0.057 Uiso 1 1 calc R U . . .
C33 C 0.9427(9) -0.1351(5) 0.2758(6) 0.0389(18) Uani 1 1 d . . . . .
N19 N 1.0789(8) -0.0735(5) 0.3125(5) 0.0443(16) Uani 1 1 d . . . . .
C36 C 0.7017(9) -0.2608(5) 0.1952(6) 0.045(2) Uani 1 1 d . . . . .
H36 H 0.617339 -0.304767 0.164227 0.054 Uiso 1 1 calc R U . . .
C11 C -0.3363(8) 1.2859(5) 0.0429(5) 0.0359(17) Uani 1 1 d . . . . .
H11 H -0.383000 1.333788 0.032448 0.043 Uiso 1 1 calc R U . . .
C25 C 0.3671(8) 1.2302(5) 0.3426(6) 0.0386(18) Uani 1 1 d . . . . .
H25 H 0.296350 1.245917 0.299268 0.046 Uiso 1 1 calc R U . . .
C34 C 0.9505(9) -0.2292(5) 0.2557(6) 0.045(2) Uani 1 1 d . . . . .
H34 H 1.038841 -0.247934 0.269948 0.054 Uiso 1 1 calc R U . . .
O9B O 1.000000 1.000000 0.500000 0.203(12) Uani 1 2 d S . P . .
O9A O 1.0962(18) 0.8494(19) 0.4954(11) 0.152(12) Uani 0.5 1 d . . P . .
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
C15 Pd1 C38 92.8(2) . . ?
C15 Pd1 C14 179.8(3) . . ?
C2 Pd1 C38 177.9(2) . . ?
C2 Pd1 C15 89.1(2) . . ?
C2 Pd1 C14 90.7(2) . . ?
C14 Pd1 C38 87.4(2) . . ?
C39 Pd2 C39 180.0 . 2_665 ?
C1 Pd2 C39 89.6(2) . 2_665 ?
C1 Pd2 C39 89.6(2) 2_665 . ?
C1 Pd2 C39 90.4(2) . . ?
C1 Pd2 C39 90.4(2) 2_665 2_665 ?
C1 Pd2 C1 180.0 2_665 . ?
N1 Fe1 N1 180.0 . 2_565 ?
N1 Fe1 N2 90.21(18) 2_565 2_565 ?
N1 Fe1 N2 90.21(18) . . ?
N1 Fe1 N2 89.79(18) 2_565 . ?
N1 Fe1 N2 89.79(18) . 2_565 ?
N1 Fe1 N3 87.89(19) . 2_565 ?
N1 Fe1 N3 87.89(19) 2_565 . ?
N1 Fe1 N3 92.11(19) 2_565 2_565 ?
N1 Fe1 N3 92.11(19) . . ?
N2 Fe1 N2 180.0 . 2_565 ?
N2 Fe1 N3 87.48(19) 2_565 . ?
N2 Fe1 N3 92.52(19) 2_565 2_565 ?
N2 Fe1 N3 87.48(19) . 2_565 ?
N2 Fe1 N3 92.52(19) . . ?
N3 Fe1 N3 180.0 2_565 . ?
N21 Fe2 N8 179.9(2) 1_655 . ?
N21 Fe2 N9 88.50(19) 1_655 2_666 ?
N21 Fe2 N10 89.9(2) 1_655 . ?
N21 Fe2 N15 93.23(19) 1_655 . ?
N20 Fe2 N21 90.48(19) . 1_655 ?
N20 Fe2 N8 89.47(19) . . ?
N20 Fe2 N9 178.74(19) . 2_666 ?
N20 Fe2 N10 92.4(2) . . ?
N20 Fe2 N15 86.6(2) . . ?
N8 Fe2 N9 91.54(19) . 2_666 ?
N8 Fe2 N10 90.01(19) . . ?
N8 Fe2 N15 86.9(2) . . ?
N9 Fe2 N10 88.4(2) 2_666 . ?
N9 Fe2 N15 92.7(2) 2_666 . ?
N15 Fe2 N10 176.71(19) . . ?
C15 N21 Fe2 175.3(5) . 1_455 ?
C39 N20 Fe2 171.2(5) . . ?
C14 N8 Fe2 175.5(5) . . ?
C1 N1 Fe1 175.2(5) . . ?
C2 N2 Fe1 172.4(4) . . ?
C38 N9 Fe2 173.1(5) . 2_666 ?
N4 N3 Fe1 125.2(4) . . ?
C3 N3 Fe1 126.1(4) . . ?
C3 N3 N4 108.7(5) . . ?
C16 N10 Fe2 129.0(4) . . ?
C16 N10 N11 108.5(5) . . ?
N11 N10 Fe2 122.5(4) . . ?
N20 C39 Pd2 178.0(5) . . ?
N16 N15 Fe2 121.2(4) . . ?
C28 N15 Fe2 130.3(4) . . ?
C28 N15 N16 108.5(5) . . ?
C27 N16 N15 105.1(5) . . ?
N9 C38 Pd1 177.4(5) . . ?
N21 C15 Pd1 177.0(5) . . ?
N1 C1 Pd2 178.5(5) . . ?
H7A O7 H7B 109.5 . . ?
C4 N4 N3 106.5(5) . . ?
C5 N6 N5 116.4(5) . . ?
N2 C2 Pd1 177.6(5) . . ?
N8 C14 Pd1 177.4(5) . . ?
C4 N5 N6 132.5(5) . . ?
C3 N5 N6 121.8(5) . . ?
C3 N5 C4 105.7(5) . . ?
C29 N18 N17 115.4(5) . . ?
C28 N17 N18 134.3(5) . . ?
C28 N17 C27 104.0(5) . . ?
C27 N17 N18 121.7(5) . . ?
C16 N12 N13 133.5(6) . . ?
C17 N12 N13 120.9(5) . . ?
C17 N12 C16 105.4(5) . . ?
N4 C4 N5 109.9(5) . . ?
N4 C4 H4 125.0 . . ?
N5 C4 H4 125.0 . . ?
C18 N13 N12 116.4(6) . . ?
N3 C3 N5 109.2(5) . . ?
N3 C3 H3 125.4 . . ?
N5 C3 H3 125.4 . . ?
O1 N7 O2 123.3(6) . . ?
O1 N7 C13 120.0(6) . . ?
O2 N7 C13 116.6(6) . . ?
N6 C5 H5 120.4 . . ?
N6 C5 C6 119.1(6) . . ?
C6 C5 H5 120.4 . . ?
N10 C16 N12 108.9(5) . . ?
N10 C16 H16 125.5 . . ?
N12 C16 H16 125.5 . . ?
N15 C28 N17 109.5(5) . . ?
N15 C28 H28 125.3 . . ?
N17 C28 H28 125.3 . . ?
C17 N11 N10 106.1(6) . . ?
C21 C20 H20 118.4 . . ?
C19 C20 H20 118.4 . . ?
C19 C20 C21 123.2(6) . . ?
N18 C29 H29 121.5 . . ?
N18 C29 C30 117.0(6) . . ?
C30 C29 H29 121.5 . . ?
C13 C12 H12 121.6 . . ?
C11 C12 H12 121.6 . . ?
C11 C12 C13 116.8(6) . . ?
C22 C21 C20 119.9(6) . . ?
C26 C21 C20 125.8(6) . . ?
C26 C21 C22 114.3(6) . . ?
C29 C30 H30 118.8 . . ?
C31 C30 C29 122.5(6) . . ?
C31 C30 H30 118.8 . . ?
C20 C19 H19 118.1 . . ?
C20 C19 C18 123.7(6) . . ?
C18 C19 H19 118.1 . . ?
C12 C13 N7 117.1(6) . . ?
C12 C13 C8 124.2(6) . . ?
C8 C13 N7 118.7(5) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.5(6) . . ?
C7 C6 H6 119.8 . . ?
N16 C27 N17 112.9(5) . . ?
N16 C27 H27 123.5 . . ?
N17 C27 H27 123.5 . . ?
C13 C8 C7 121.7(6) . . ?
C9 C8 C13 113.7(6) . . ?
C9 C8 C7 124.6(6) . . ?
H8A O8 H8B 109.5 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.8(7) . . ?
C25 C24 H24 120.1 . . ?
N13 C18 C19 117.5(6) . . ?
N13 C18 H18 121.3 . . ?
C19 C18 H18 121.3 . . ?
C30 C31 H31 118.9 . . ?
C30 C31 C32 122.1(6) . . ?
C32 C31 H31 118.9 . . ?
C8 C9 H9 118.5 . . ?
C10 C9 C8 123.0(7) . . ?
C10 C9 H9 118.5 . . ?
C6 C7 C8 126.7(7) . . ?
C6 C7 H7 116.7 . . ?
C8 C7 H7 116.7 . . ?
O4 N14 O3 121.3(7) . . ?
O4 N14 C26 120.5(7) . . ?
O3 N14 C26 118.1(6) . . ?
C21 C22 H22 118.8 . . ?
C23 C22 C21 122.3(7) . . ?
C23 C22 H22 118.8 . . ?
C37 C32 C31 118.9(6) . . ?
C33 C32 C31 127.0(6) . . ?
C33 C32 C37 114.1(7) . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.4(8) . . ?
C11 C10 H10 119.3 . . ?
C21 C26 N14 119.4(6) . . ?
C25 C26 C21 123.6(7) . . ?
C25 C26 N14 116.8(7) . . ?
C32 C37 H37 118.9 . . ?
C36 C37 C32 122.2(8) . . ?
C36 C37 H37 118.9 . . ?
C24 C23 C22 120.8(7) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.4(7) . . ?
N12 C17 H17 124.5 . . ?
N11 C17 N12 111.1(6) . . ?
N11 C17 H17 124.5 . . ?
C32 C33 N19 120.2(6) . . ?
C32 C33 C34 125.0(7) . . ?
C34 C33 N19 114.7(7) . . ?
O6 N19 O5 122.2(7) . . ?
O6 N19 C33 119.0(7) . . ?
O5 N19 C33 118.7(7) . . ?
C37 C36 C35 119.8(8) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C12 C11 H11 119.6 . . ?
C10 C11 C12 120.9(7) . . ?
C10 C11 H11 119.6 . . ?
C24 C25 C26 119.1(7) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C35 C34 C33 119.4(8) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
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 C38 2.004(6) . ?
Pd1 C15 1.998(6) . ?
Pd1 C2 1.994(5) . ?
Pd1 C14 2.001(5) . ?
Pd2 C39 1.997(6) 2_665 ?
Pd2 C39 1.997(6) . ?
Pd2 C1 1.991(6) 2_665 ?
Pd2 C1 1.991(6) . ?
Fe1 N1 1.940(5) . ?
Fe1 N1 1.940(5) 2_565 ?
Fe1 N2 1.942(5) . ?
Fe1 N2 1.942(5) 2_565 ?
Fe1 N3 1.997(5) . ?
Fe1 N3 1.997(5) 2_565 ?
Fe2 N21 1.943(5) 1_655 ?
Fe2 N20 1.941(5) . ?
Fe2 N8 1.944(5) . ?
Fe2 N9 1.954(5) 2_666 ?
Fe2 N10 1.975(5) . ?
Fe2 N15 1.970(5) . ?
N21 C15 1.157(8) . ?
N20 C39 1.148(7) . ?
N8 C14 1.127(7) . ?
N1 C1 1.155(7) . ?
N2 C2 1.156(7) . ?
N9 C38 1.137(7) . ?
N3 N4 1.367(7) . ?
N3 C3 1.320(7) . ?
N10 C16 1.301(8) . ?
N10 N11 1.389(7) . ?
N15 N16 1.392(7) . ?
N15 C28 1.313(7) . ?
N16 C27 1.276(8) . ?
O7 H7A 0.8701 . ?
O7 H7B 0.8694 . ?
N4 C4 1.320(7) . ?
N6 N5 1.398(7) . ?
N6 C5 1.267(7) . ?
N5 C4 1.367(8) . ?
N5 C3 1.346(7) . ?
N18 N17 1.389(7) . ?
N18 C29 1.286(8) . ?
N17 C28 1.348(7) . ?
N17 C27 1.370(8) . ?
N12 N13 1.394(7) . ?
N12 C16 1.364(8) . ?
N12 C17 1.354(9) . ?
O1 N7 1.214(8) . ?
O2 N7 1.257(7) . ?
C4 H4 0.9500 . ?
N13 C18 1.268(9) . ?
C3 H3 0.9500 . ?
N7 C13 1.452(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.463(8) . ?
C16 H16 0.9500 . ?
O4 N14 1.223(8) . ?
O6 N19 1.223(9) . ?
C28 H28 0.9500 . ?
N11 C17 1.296(9) . ?
O5 N19 1.255(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.452(9) . ?
C20 C19 1.309(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.443(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.406(8) . ?
C12 C11 1.368(10) . ?
C21 C22 1.408(9) . ?
C21 C26 1.393(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.344(9) . ?
C19 H19 0.9500 . ?
C19 C18 1.465(9) . ?
C13 C8 1.420(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.328(9) . ?
C27 H27 0.9500 . ?
C8 C9 1.389(9) . ?
C8 C7 1.440(8) . ?
O8 H8A 0.8691 . ?
O8 H8B 0.8702 . ?
C24 H24 0.9500 . ?
C24 C23 1.347(11) . ?
C24 C25 1.381(11) . ?
C18 H18 0.9500 . ?
O3 N14 1.230(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.476(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.357(9) . ?
C7 H7 0.9500 . ?
N14 C26 1.481(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.393(9) . ?
C32 C37 1.425(10) . ?
C32 C33 1.368(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.362(10) . ?
C26 C25 1.389(9) . ?
C37 H37 0.9500 . ?
C37 C36 1.369(10) . ?
C23 H23 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.441(11) . ?
C35 C34 1.314(11) . ?
C17 H17 0.9500 . ?
C33 N19 1.473(10) . ?
C33 C34 1.415(10) . ?
C36 H36 0.9500 . ?
C11 H11 0.9500 . ?
C25 H25 0.9500 . ?
C34 H34 0.9500 . ?
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 N3 N4 C4 178.7(4) . . . . ?
Fe1 N3 C3 N5 -179.5(4) . . . . ?
Fe2 N10 C16 N12 -179.7(4) . . . . ?
Fe2 N10 N11 C17 -179.8(6) . . . . ?
Fe2 N15 N16 C27 -179.3(4) . . . . ?
Fe2 N15 C28 N17 178.5(4) . . . . ?
N3 N4 C4 N5 0.9(7) . . . . ?
N10 N11 C17 N12 0.0(10) . . . . ?
N15 N16 C27 N17 1.0(7) . . . . ?
N16 N15 C28 N17 -0.4(7) . . . . ?
N4 N3 C3 N5 -0.8(6) . . . . ?
N6 N5 C4 N4 177.7(6) . . . . ?
N6 N5 C3 N3 -177.9(5) . . . . ?
N6 C5 C6 C7 177.9(7) . . . . ?
N5 N6 C5 C6 -179.5(5) . . . . ?
N18 N17 C28 N15 -179.8(6) . . . . ?
N18 N17 C27 N16 179.4(6) . . . . ?
N18 C29 C30 C31 179.4(6) . . . . ?
N17 N18 C29 C30 -178.5(5) . . . . ?
N12 N13 C18 C19 -177.9(6) . . . . ?
O1 N7 C13 C12 -61.4(8) . . . . ?
O1 N7 C13 C8 119.5(7) . . . . ?
O2 N7 C13 C12 116.3(7) . . . . ?
O2 N7 C13 C8 -62.8(8) . . . . ?
C4 N5 C3 N3 1.3(7) . . . . ?
N13 N12 C16 N10 173.0(6) . . . . ?
N13 N12 C17 N11 -174.5(7) . . . . ?
C3 N3 N4 C4 0.0(6) . . . . ?
C3 N5 C4 N4 -1.4(7) . . . . ?
N7 C13 C8 C9 175.4(6) . . . . ?
N7 C13 C8 C7 -4.1(10) . . . . ?
C5 N6 N5 C4 -4.8(10) . . . . ?
C5 N6 N5 C3 174.1(6) . . . . ?
C5 C6 C7 C8 178.8(6) . . . . ?
C16 N10 N11 C17 -1.1(9) . . . . ?
C16 N12 N13 C18 21.6(11) . . . . ?
C16 N12 C17 N11 1.0(10) . . . . ?
O4 N14 C26 C21 -8.8(11) . . . . ?
O4 N14 C26 C25 166.2(7) . . . . ?
C28 N15 N16 C27 -0.4(7) . . . . ?
C28 N17 C27 N16 -1.2(8) . . . . ?
N11 N10 C16 N12 1.7(7) . . . . ?
C20 C21 C22 C23 -177.4(7) . . . . ?
C20 C21 C26 N14 -10.2(11) . . . . ?
C20 C21 C26 C25 175.1(7) . . . . ?
C20 C19 C18 N13 -174.3(7) . . . . ?
C29 N18 N17 C28 5.1(10) . . . . ?
C29 N18 N17 C27 -175.7(6) . . . . ?
C29 C30 C31 C32 179.8(6) . . . . ?
C12 C13 C8 C9 -3.7(10) . . . . ?
C12 C13 C8 C7 176.8(6) . . . . ?
C21 C20 C19 C18 175.6(6) . . . . ?
C21 C22 C23 C24 1.3(12) . . . . ?
C21 C26 C25 C24 3.0(12) . . . . ?
C30 C31 C32 C37 -31.7(10) . . . . ?
C30 C31 C32 C33 150.4(7) . . . . ?
C19 C20 C21 C22 -25.2(10) . . . . ?
C19 C20 C21 C26 156.2(7) . . . . ?
C13 C12 C11 C10 -0.9(11) . . . . ?
C13 C8 C9 C10 0.0(11) . . . . ?
C13 C8 C7 C6 -178.5(7) . . . . ?
C27 N17 C28 N15 0.9(7) . . . . ?
C8 C9 C10 C11 3.0(13) . . . . ?
O3 N14 C26 C21 175.2(7) . . . . ?
O3 N14 C26 C25 -9.8(11) . . . . ?
C31 C32 C37 C36 178.4(7) . . . . ?
C31 C32 C33 N19 -5.1(11) . . . . ?
C31 C32 C33 C34 178.8(7) . . . . ?
C9 C8 C7 C6 2.1(12) . . . . ?
C9 C10 C11 C12 -2.5(12) . . . . ?
C7 C8 C9 C10 179.5(7) . . . . ?
N14 C26 C25 C24 -171.7(7) . . . . ?
C22 C21 C26 N14 171.1(7) . . . . ?
C22 C21 C26 C25 -3.5(11) . . . . ?
C32 C37 C36 C35 4.8(12) . . . . ?
C32 C33 N19 O6 156.8(8) . . . . ?
C32 C33 N19 O5 -25.0(11) . . . . ?
C32 C33 C34 C35 0.4(13) . . . . ?
C26 C21 C22 C23 1.3(11) . . . . ?
C37 C32 C33 N19 176.9(6) . . . . ?
C37 C32 C33 C34 0.8(11) . . . . ?
C23 C24 C25 C26 -0.2(11) . . . . ?
C17 N12 N13 C18 -164.4(7) . . . . ?
C17 N12 C16 N10 -1.7(8) . . . . ?
C33 C32 C37 C36 -3.4(11) . . . . ?
N19 C33 C34 C35 -175.9(7) . . . . ?
C36 C35 C34 C33 0.9(12) . . . . ?
C11 C12 C13 N7 -174.9(6) . . . . ?
C11 C12 C13 C8 4.2(10) . . . . ?
C25 C24 C23 C22 -1.9(12) . . . . ?
C34 C35 C36 C37 -3.4(13) . . . . ?
C34 C33 N19 O6 -26.7(11) . . . . ?
C34 C33 N19 O5 151.5(7) . . . . ?
