#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:12:43 +0100 (vie 05 de feb de 2021) $
#$Revision: 261662 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/63/7706372.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_7706372
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                110.114(4)
_cell_angle_beta                 107.329(4)
_cell_angle_gamma                93.312(5)
_cell_formula_units_Z            1
_cell_length_a                   10.3089(12)
_cell_length_b                   15.7917(19)
_cell_length_c                   16.1627(18)
_cell_measurement_reflns_used    4494
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      27.5693
_cell_measurement_theta_min      2.3439
_cell_volume                     2320.6(5)
_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      150.0
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.957
_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  0.0714
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.957
_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            10288
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.581
_diffrn_reflns_theta_min         2.103
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_T_max  0.22
_exptl_absorpt_correction_T_min  0.1574
_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    1.690
_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   0.745553
_exptl_transmission_factor_min   0.649037
_refine_diff_density_max         1.756
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         10288
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0689
_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)+(0.0923P)²+11.1333P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1762
_refine_ls_wR_factor_ref         0.1995
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6718
_reflns_number_total             10288
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt04007j2.cif
_cod_data_source_block           tri_150
_cod_depositor_comments
'Adding full bibliography for 7706372--7706374.cif.'
_cod_database_code               7706372
_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   0.745553
_shelx_estimated_absorpt_t_min   0.649037
_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 0.16226(4) 0.50866(3) 0.33706(3) 0.01967(14) Uani 1 1 d . . . . .
Pd2 Pd 0.500000 0.500000 0.000000 0.01973(17) Uani 1 2 d S . P . .
Fe1 Fe 0.000000 0.500000 0.000000 0.0146(2) Uani 1 2 d S . P . .
Fe2 Fe 0.66098(8) 0.50968(5) 0.33633(5) 0.01551(18) Uani 1 1 d . . . . .
N21 N -0.1453(6) 0.5025(3) 0.3339(3) 0.0234(11) Uani 1 1 d . . . . .
N20 N 0.6037(5) 0.5206(3) 0.2103(4) 0.0235(11) Uani 1 1 d . . . . .
N8 N 0.4676(5) 0.5177(3) 0.3386(3) 0.0241(11) Uani 1 1 d . . . . .
N1 N 0.1992(5) 0.5087(3) 0.0042(3) 0.0218(10) Uani 1 1 d . . . . .
N2 N 0.0627(5) 0.5183(3) 0.1372(4) 0.0218(11) Uani 1 1 d . . . . .
N9 N 0.2770(5) 0.5030(4) 0.5381(4) 0.0260(11) Uani 1 1 d . . . . .
N3 N 0.0068(5) 0.6408(3) 0.0313(4) 0.0261(11) Uani 1 1 d . . . . .
N10 N 0.7157(5) 0.6500(4) 0.4058(4) 0.0290(12) Uani 1 1 d . . . . .
C39 C 0.5656(6) 0.5140(4) 0.1344(4) 0.0220(12) Uani 1 1 d . . . . .
N15 N 0.5937(5) 0.3708(3) 0.2648(4) 0.0249(11) Uani 1 1 d . . . . .
N16 N 0.4674(6) 0.3360(4) 0.1936(4) 0.0342(13) Uani 1 1 d . . . . .
C38 C 0.2325(6) 0.5036(4) 0.4645(5) 0.0239(13) Uani 1 1 d . . . . .
C15 C -0.0317(7) 0.5041(4) 0.3369(4) 0.0249(13) Uani 1 1 d . . . . .
C1 C 0.3097(7) 0.5061(4) 0.0028(4) 0.0251(13) Uani 1 1 d . . . . .
O7 O 0.3691(6) 0.6901(5) 0.2250(6) 0.078(2) Uani 1 1 d G . . . .
H7A H 0.310640 0.689249 0.172304 0.116 Uiso 1 1 d G U . . .
H7B H 0.328834 0.701117 0.267187 0.116 Uiso 1 1 d G U . . .
N4 N 0.1179(6) 0.7087(4) 0.0915(4) 0.0359(14) Uani 1 1 d . . . . .
N6 N -0.1404(6) 0.8299(4) 0.0083(4) 0.0399(15) Uani 1 1 d . . . . .
C2 C 0.0984(6) 0.5165(4) 0.2111(5) 0.0232(13) Uani 1 1 d . . . . .
C14 C 0.3582(7) 0.5145(4) 0.3369(4) 0.0241(13) Uani 1 1 d . . . . .
N5 N -0.0525(6) 0.7715(4) 0.0318(4) 0.0317(12) Uani 1 1 d . . . . .
N18 N 0.5799(6) 0.1309(4) 0.1947(4) 0.0371(14) Uani 1 1 d . . . . .
N17 N 0.5698(5) 0.2229(3) 0.2144(4) 0.0283(12) Uani 1 1 d . . . . .
N12 N 0.7272(6) 0.7969(4) 0.4492(4) 0.0422(15) Uani 1 1 d . . . . .
O1 O 0.0791(7) 1.2995(5) 0.1905(5) 0.0738(19) Uani 1 1 d . . . . .
O2 O -0.0163(7) 1.2354(5) 0.2614(4) 0.076(2) Uani 1 1 d . . . . .
C4 C 0.0802(7) 0.7870(5) 0.0897(5) 0.0343(15) Uani 1 1 d . . . . .
H4 H 0.137608 0.845642 0.123992 0.041 Uiso 1 1 calc R U . . .
N13 N 0.7167(7) 0.8869(4) 0.4563(5) 0.0467(16) Uani 1 1 d . . . . .
C3 C -0.0925(6) 0.6789(4) -0.0037(4) 0.0266(13) Uani 1 1 d . . . . .
H3 H -0.180492 0.646609 -0.047868 0.032 Uiso 1 1 calc R U . . .
N7 N -0.0208(8) 1.2581(4) 0.1938(5) 0.0474(17) Uani 1 1 d . . . . .
C5 C -0.0963(7) 0.9146(4) 0.0537(5) 0.0333(15) Uani 1 1 d . . . . .
H5 H -0.008417 0.935356 0.101702 0.040 Uiso 1 1 calc R U . . .
C16 C 0.6557(7) 0.7141(5) 0.3861(5) 0.0340(15) Uani 1 1 d . . . . .
H16 H 0.573691 0.704103 0.334912 0.041 Uiso 1 1 calc R U . . .
O4 O 0.3068(8) 0.9904(4) 0.2035(5) 0.077(2) Uani 1 1 d . . . . .
O6 O 1.1790(7) -0.0953(5) 0.3568(5) 0.084(2) Uani 1 1 d . . . . .
C28 C 0.6524(6) 0.3029(4) 0.2757(4) 0.0258(13) Uani 1 1 d . . . . .
H28 H 0.740264 0.308837 0.320209 0.031 Uiso 1 1 calc R U . . .
N11 N 0.8279(7) 0.6898(5) 0.4865(5) 0.061(2) Uani 1 1 d . . . . .
O5 O 1.0825(7) -0.0023(5) 0.2961(5) 0.0723(19) Uani 1 1 d . . . . .
C20 C 0.4789(8) 1.0176(5) 0.3746(5) 0.0391(17) Uani 1 1 d . . . . .
H20 H 0.399517 0.971297 0.336964 0.047 Uiso 1 1 calc R U . . .
C29 C 0.6872(7) 0.1155(4) 0.2495(5) 0.0329(15) Uani 1 1 d . . . . .
H29 H 0.753627 0.164146 0.300321 0.039 Uiso 1 1 calc R U . . .
C12 C -0.2143(9) 1.3083(5) 0.1081(5) 0.0415(19) Uani 1 1 d . . . . .
H12 H -0.169684 1.370253 0.143895 0.050 Uiso 1 1 calc R U . . .
C21 C 0.4672(8) 1.1115(4) 0.3846(5) 0.0385(17) Uani 1 1 d . . . . .
C30 C 0.7015(7) 0.0212(5) 0.2300(5) 0.0350(16) Uani 1 1 d . . . . .
H30 H 0.631772 -0.024933 0.178906 0.042 Uiso 1 1 calc R U . . .
C19 C 0.5919(8) 0.9933(5) 0.4143(5) 0.0401(17) Uani 1 1 d . . . . .
H19 H 0.672600 1.039250 0.447758 0.048 Uiso 1 1 calc R U . . .
C13 C -0.1513(8) 1.2353(5) 0.1206(5) 0.0388(17) Uani 1 1 d . . . . .
C6 C -0.1800(8) 0.9806(5) 0.0325(5) 0.0384(17) Uani 1 1 d . . . . .
H6 H -0.267103 0.959108 -0.016304 0.046 Uiso 1 1 calc R U . . .
C27 C 0.4568(7) 0.2487(5) 0.1642(5) 0.0387(17) Uani 1 1 d . . . . .
H27 H 0.380532 0.206926 0.114070 0.046 Uiso 1 1 calc R U . . .
C8 C -0.2085(8) 1.1423(5) 0.0671(5) 0.0384(17) Uani 1 1 d . . . . .
O8 O 1.1039(7) 0.6839(5) 0.5517(5) 0.094(3) Uani 1 1 d G . . . .
H8A H 1.015436 0.675664 0.519388 0.141 Uiso 1 1 d G U . . .
H8B H 1.135827 0.632635 0.533320 0.141 Uiso 1 1 d G U . . .
C24 C 0.4494(10) 1.2958(5) 0.4166(7) 0.061(3) Uani 1 1 d . . . . .
H24 H 0.440407 1.358157 0.429976 0.073 Uiso 1 1 calc R U . . .
C18 C 0.6040(8) 0.9006(5) 0.4112(5) 0.0394(17) Uani 1 1 d . . . . .
H18 H 0.527611 0.851736 0.375552 0.047 Uiso 1 1 calc R U . . .
O3 O 0.1871(8) 1.0909(5) 0.1796(5) 0.086(2) Uani 1 1 d . . . . .
C31 C 0.8082(7) -0.0046(5) 0.2803(5) 0.0321(15) Uani 1 1 d . . . . .
H31 H 0.878251 0.041483 0.331314 0.038 Uiso 1 1 calc R U . . .
C9 C -0.3407(9) 1.1275(5) 0.0010(5) 0.048(2) Uani 1 1 d . . . . .
H9 H -0.385645 1.066403 -0.038420 0.057 Uiso 1 1 calc R U . . .
C7 C -0.1374(8) 1.0695(5) 0.0795(5) 0.0424(18) Uani 1 1 d . . . . .
H7 H -0.049269 1.087565 0.127242 0.051 Uiso 1 1 calc R U . . .
N14 N 0.2803(9) 1.0678(5) 0.2298(6) 0.064(2) Uani 1 1 d . . . . .
C22 C 0.5591(9) 1.1851(5) 0.4622(6) 0.058(2) Uani 1 1 d . . . . .
H22 H 0.629578 1.172275 0.507301 0.070 Uiso 1 1 calc R U . . .
C32 C 0.8220(7) -0.1016(4) 0.2603(5) 0.0329(15) Uani 1 1 d . . . . .
C10 C -0.4062(11) 1.1975(6) -0.0085(7) 0.069(3) Uani 1 1 d . . . . .
H10 H -0.497904 1.184458 -0.051166 0.083 Uiso 1 1 calc R U . . .
C26 C 0.3702(8) 1.1378(5) 0.3216(6) 0.0446(19) Uani 1 1 d . . . . .
C37 C 0.7024(9) -0.1703(5) 0.2204(5) 0.0478(19) Uani 1 1 d . . . . .
H37 H 0.614613 -0.152160 0.209701 0.057 Uiso 1 1 calc R U . . .
C23 C 0.5499(11) 1.2753(5) 0.4747(7) 0.061(3) Uani 1 1 d . . . . .
H23 H 0.616969 1.323176 0.525909 0.074 Uiso 1 1 calc R U . . .
C35 C 0.8377(9) -0.2910(5) 0.2199(6) 0.050(2) Uani 1 1 d . . . . .
H35 H 0.841903 -0.353749 0.208482 0.060 Uiso 1 1 calc R U . . .
C17 C 0.8334(9) 0.7791(6) 0.5105(7) 0.070(3) Uani 1 1 d . . . . .
H17 H 0.901991 0.824440 0.563237 0.085 Uiso 1 1 calc R U . . .
C33 C 0.9412(9) -0.1356(5) 0.2766(6) 0.047(2) Uani 1 1 d . . . . .
N19 N 1.0758(8) -0.0737(5) 0.3139(5) 0.0588(19) Uani 1 1 d . . . . .
C36 C 0.7076(10) -0.2615(6) 0.1968(7) 0.063(3) Uani 1 1 d . . . . .
H36 H 0.624655 -0.305536 0.164818 0.076 Uiso 1 1 calc R U . . .
C11 C -0.3415(11) 1.2865(6) 0.0428(6) 0.060(2) Uani 1 1 d . . . . .
H11 H -0.387163 1.334310 0.032198 0.072 Uiso 1 1 calc R U . . .
C25 C 0.3563(9) 1.2290(5) 0.3367(8) 0.060(3) Uani 1 1 d . . . . .
H25 H 0.285871 1.244342 0.293878 0.072 Uiso 1 1 calc R U . . .
C34 C 0.9521(10) -0.2288(6) 0.2577(6) 0.056(2) Uani 1 1 d . . . . .
H34 H 1.040107 -0.246468 0.271948 0.068 Uiso 1 1 calc R U . . .
O9B O 1.000000 1.000000 0.500000 0.184(9) Uani 1 2 d S . P . .
O9A O 1.1163(14) 0.8352(10) 0.4997(11) 0.091(5) 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
C38 Pd1 C14 87.9(2) . . ?
C15 Pd1 C38 92.5(2) . . ?
C15 Pd1 C14 179.4(2) . . ?
C2 Pd1 C38 178.0(2) . . ?
C2 Pd1 C15 89.1(2) . . ?
C2 Pd1 C14 90.5(2) . . ?
C39 Pd2 C39 180.0 2_665 . ?
C1 Pd2 C39 90.0(2) 2_665 2_665 ?
C1 Pd2 C39 90.0(2) . . ?
C1 Pd2 C39 90.0(2) . 2_665 ?
C1 Pd2 C39 90.0(2) 2_665 . ?
C1 Pd2 C1 180.0 . 2_665 ?
N1 Fe1 N1 180.0 . 2_565 ?
N1 Fe1 N3 92.3(2) . . ?
N1 Fe1 N3 92.3(2) 2_565 2_565 ?
N1 Fe1 N3 87.7(2) 2_565 . ?
N1 Fe1 N3 87.7(2) . 2_565 ?
N2 Fe1 N1 90.03(19) . . ?
N2 Fe1 N1 89.97(19) . 2_565 ?
N2 Fe1 N1 89.97(19) 2_565 . ?
N2 Fe1 N1 90.03(19) 2_565 2_565 ?
N2 Fe1 N2 180.0 2_565 . ?
N2 Fe1 N3 87.81(19) . 2_565 ?
N2 Fe1 N3 92.19(19) . . ?
N2 Fe1 N3 87.81(19) 2_565 . ?
N2 Fe1 N3 92.19(19) 2_565 2_565 ?
N3 Fe1 N3 180.0 . 2_565 ?
N21 Fe2 N9 88.24(19) 1_655 2_666 ?
N21 Fe2 N10 90.1(2) 1_655 . ?
N21 Fe2 N15 93.3(2) 1_655 . ?
N20 Fe2 N21 90.21(19) . 1_655 ?
N20 Fe2 N8 89.6(2) . . ?
N20 Fe2 N9 178.33(19) . 2_666 ?
N20 Fe2 N10 92.0(2) . . ?
N20 Fe2 N15 86.9(2) . . ?
N8 Fe2 N21 179.6(2) . 1_655 ?
N8 Fe2 N9 92.0(2) . 2_666 ?
N8 Fe2 N10 89.5(2) . . ?
N8 Fe2 N15 87.1(2) . . ?
N9 Fe2 N10 88.7(2) 2_666 . ?
N9 Fe2 N15 92.6(2) 2_666 . ?
N15 Fe2 N10 176.40(19) . . ?
C15 N21 Fe2 175.6(5) . 1_455 ?
C39 N20 Fe2 170.5(5) . . ?
C14 N8 Fe2 174.2(5) . . ?
C1 N1 Fe1 174.5(5) . . ?
C2 N2 Fe1 170.9(5) . . ?
C38 N9 Fe2 173.8(5) . 2_666 ?
N4 N3 Fe1 125.9(4) . . ?
C3 N3 Fe1 126.0(4) . . ?
C3 N3 N4 108.1(5) . . ?
C16 N10 Fe2 129.3(5) . . ?
C16 N10 N11 108.9(6) . . ?
N11 N10 Fe2 121.9(4) . . ?
N20 C39 Pd2 178.8(5) . . ?
N16 N15 Fe2 121.3(4) . . ?
C28 N15 Fe2 129.9(4) . . ?
C28 N15 N16 108.8(5) . . ?
C27 N16 N15 105.8(5) . . ?
N9 C38 Pd1 177.4(6) . . ?
N21 C15 Pd1 177.3(6) . . ?
N1 C1 Pd2 179.2(5) . . ?
H7A O7 H7B 109.4 . . ?
C4 N4 N3 106.5(5) . . ?
C5 N6 N5 116.3(6) . . ?
N2 C2 Pd1 177.8(5) . . ?
N8 C14 Pd1 178.6(6) . . ?
C4 N5 N6 132.7(6) . . ?
C3 N5 N6 122.6(5) . . ?
C3 N5 C4 104.7(5) . . ?
C29 N18 N17 115.5(5) . . ?
C28 N17 N18 134.4(5) . . ?
C28 N17 C27 104.1(5) . . ?
C27 N17 N18 121.5(5) . . ?
C16 N12 N13 133.6(6) . . ?
C16 N12 C17 105.3(6) . . ?
C17 N12 N13 120.9(6) . . ?
N4 C4 N5 110.2(6) . . ?
N4 C4 H4 124.9 . . ?
N5 C4 H4 124.9 . . ?
C18 N13 N12 117.7(6) . . ?
N3 C3 N5 110.4(5) . . ?
N3 C3 H3 124.8 . . ?
N5 C3 H3 124.8 . . ?
O1 N7 O2 122.4(8) . . ?
O1 N7 C13 120.7(7) . . ?
O2 N7 C13 116.9(7) . . ?
N6 C5 H5 120.0 . . ?
N6 C5 C6 120.0(6) . . ?
C6 C5 H5 120.0 . . ?
N10 C16 N12 109.8(6) . . ?
N10 C16 H16 125.1 . . ?
N12 C16 H16 125.1 . . ?
N15 C28 N17 109.7(5) . . ?
N15 C28 H28 125.1 . . ?
N17 C28 H28 125.1 . . ?
C17 N11 N10 105.6(6) . . ?
C21 C20 H20 118.2 . . ?
C19 C20 H20 118.2 . . ?
C19 C20 C21 123.6(7) . . ?
N18 C29 H29 121.6 . . ?
N18 C29 C30 116.7(6) . . ?
C30 C29 H29 121.6 . . ?
C13 C12 H12 121.6 . . ?
C11 C12 H12 121.6 . . ?
C11 C12 C13 116.8(7) . . ?
C22 C21 C20 120.4(8) . . ?
C26 C21 C20 125.3(7) . . ?
C26 C21 C22 114.3(7) . . ?
C29 C30 H30 118.4 . . ?
C31 C30 C29 123.2(7) . . ?
C31 C30 H30 118.4 . . ?
C20 C19 H19 117.6 . . ?
C20 C19 C18 124.8(7) . . ?
C18 C19 H19 117.6 . . ?
C12 C13 N7 117.0(7) . . ?
C12 C13 C8 124.5(7) . . ?
C8 C13 N7 118.5(6) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.4(7) . . ?
C7 C6 H6 119.3 . . ?
N16 C27 N17 111.6(6) . . ?
N16 C27 H27 124.2 . . ?
N17 C27 H27 124.2 . . ?
C13 C8 C9 113.9(7) . . ?
C13 C8 C7 122.6(7) . . ?
C9 C8 C7 123.5(7) . . ?
H8A O8 H8B 110.2 . . ?
C23 C24 H24 119.1 . . ?
C23 C24 C25 121.8(8) . . ?
C25 C24 H24 119.1 . . ?
N13 C18 C19 118.8(7) . . ?
N13 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C30 C31 H31 118.5 . . ?
C30 C31 C32 122.9(6) . . ?
C32 C31 H31 118.5 . . ?
C8 C9 H9 118.8 . . ?
C10 C9 C8 122.4(8) . . ?
C10 C9 H9 118.8 . . ?
C6 C7 C8 127.7(7) . . ?
C6 C7 H7 116.2 . . ?
C8 C7 H7 116.2 . . ?
O4 N14 C26 119.5(8) . . ?
O3 N14 O4 121.5(9) . . ?
O3 N14 C26 118.8(8) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 C21 122.0(9) . . ?
C23 C22 H22 119.0 . . ?
C37 C32 C31 119.9(6) . . ?
C33 C32 C31 127.1(6) . . ?
C33 C32 C37 113.0(7) . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.6(10) . . ?
C11 C10 H10 119.7 . . ?
C21 C26 N14 120.0(7) . . ?
C21 C26 C25 123.6(8) . . ?
C25 C26 N14 116.3(8) . . ?
C32 C37 H37 118.5 . . ?
C36 C37 C32 123.0(8) . . ?
C36 C37 H37 118.5 . . ?
C24 C23 C22 120.8(8) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C36 C35 H35 120.7 . . ?
C34 C35 H35 120.7 . . ?
C34 C35 C36 118.6(8) . . ?
N12 C17 H17 124.8 . . ?
N11 C17 N12 110.4(7) . . ?
N11 C17 H17 124.8 . . ?
C32 C33 N19 120.1(7) . . ?
C32 C33 C34 126.2(8) . . ?
C34 C33 N19 113.7(8) . . ?
O6 N19 O5 121.5(8) . . ?
O6 N19 C33 119.5(8) . . ?
O5 N19 C33 118.9(8) . . ?
C37 C36 C35 120.2(8) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C12 C11 C10 121.8(8) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C24 C25 C26 117.2(9) . . ?
C24 C25 H25 121.4 . . ?
C26 C25 H25 121.4 . . ?
C35 C34 C33 118.9(8) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
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 2.001(7) . ?
Pd1 C15 1.996(7) . ?
Pd1 C2 1.994(7) . ?
Pd1 C14 2.017(6) . ?
Pd2 C39 2.000(6) . ?
Pd2 C39 2.000(6) 2_665 ?
Pd2 C1 1.983(7) . ?
Pd2 C1 1.983(7) 2_665 ?
Fe1 N1 2.030(5) 2_565 ?
Fe1 N1 2.030(5) . ?
Fe1 N2 2.025(5) 2_565 ?
Fe1 N2 2.026(5) . ?
Fe1 N3 2.095(5) 2_565 ?
Fe1 N3 2.095(5) . ?
Fe2 N21 2.017(5) 1_655 ?
Fe2 N20 2.015(5) . ?
Fe2 N8 2.016(5) . ?
Fe2 N9 2.021(6) 2_666 ?
Fe2 N10 2.064(6) . ?
Fe2 N15 2.057(5) . ?
N21 C15 1.156(9) . ?
N20 C39 1.137(8) . ?
N8 C14 1.117(8) . ?
N1 C1 1.149(8) . ?
N2 C2 1.151(8) . ?
N9 C38 1.145(8) . ?
N3 N4 1.373(7) . ?
N3 C3 1.301(8) . ?
N10 C16 1.297(8) . ?
N10 N11 1.374(8) . ?
N15 N16 1.383(7) . ?
N15 C28 1.298(7) . ?
N16 C27 1.280(9) . ?
O7 H7A 0.8803 . ?
O7 H7B 0.8735 . ?
N4 C4 1.325(9) . ?
N6 N5 1.395(7) . ?
N6 C5 1.261(8) . ?
N5 C4 1.360(8) . ?
N5 C3 1.360(8) . ?
N18 N17 1.394(7) . ?
N18 C29 1.289(9) . ?
N17 C28 1.348(8) . ?
N17 C27 1.378(8) . ?
N12 N13 1.399(8) . ?
N12 C16 1.348(9) . ?
N12 C17 1.356(10) . ?
O1 N7 1.212(8) . ?
O2 N7 1.252(8) . ?
C4 H4 0.9500 . ?
N13 C18 1.250(9) . ?
C3 H3 0.9500 . ?
N7 C13 1.429(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.456(10) . ?
C16 H16 0.9500 . ?
O4 N14 1.224(9) . ?
O6 N19 1.223(9) . ?
C28 H28 0.9500 . ?
N11 C17 1.321(11) . ?
O5 N19 1.259(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.451(10) . ?
C20 C19 1.301(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.439(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.400(10) . ?
C12 C11 1.352(12) . ?
C21 C22 1.408(10) . ?
C21 C26 1.394(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.335(9) . ?
C19 H19 0.9500 . ?
C19 C18 1.461(10) . ?
C13 C8 1.405(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.318(9) . ?
C27 H27 0.9500 . ?
C8 C9 1.406(11) . ?
C8 C7 1.439(10) . ?
O8 H8A 0.8821 . ?
O8 H8B 0.8803 . ?
C24 H24 0.9500 . ?
C24 C23 1.314(13) . ?
C24 C25 1.382(13) . ?
C18 H18 0.9500 . ?
O3 N14 1.223(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.478(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.357(10) . ?
C7 H7 0.9500 . ?
N14 C26 1.489(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(12) . ?
C32 C37 1.415(10) . ?
C32 C33 1.359(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.368(13) . ?
C26 C25 1.398(10) . ?
C37 H37 0.9500 . ?
C37 C36 1.366(11) . ?
C23 H23 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.431(12) . ?
C35 C34 1.324(11) . ?
C17 H17 0.9500 . ?
C33 N19 1.478(11) . ?
C33 C34 1.416(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 -179.7(4) . . . . ?
Fe2 N10 C16 N12 -179.0(5) . . . . ?
Fe2 N10 N11 C17 179.0(6) . . . . ?
Fe2 N15 N16 C27 -179.9(5) . . . . ?
Fe2 N15 C28 N17 178.8(4) . . . . ?
N3 N4 C4 N5 1.3(8) . . . . ?
N10 N11 C17 N12 1.3(11) . . . . ?
N15 N16 C27 N17 1.5(8) . . . . ?
N16 N15 C28 N17 -0.2(7) . . . . ?
N4 N3 C3 N5 -0.6(7) . . . . ?
N6 N5 C4 N4 177.7(7) . . . . ?
N6 N5 C3 N3 -178.0(6) . . . . ?
N6 C5 C6 C7 179.1(8) . . . . ?
N5 N6 C5 C6 178.7(6) . . . . ?
N18 N17 C28 N15 179.6(6) . . . . ?
N18 N17 C27 N16 179.6(6) . . . . ?
N18 C29 C30 C31 179.2(7) . . . . ?
N17 N18 C29 C30 -179.1(6) . . . . ?
N12 N13 C18 C19 -177.6(6) . . . . ?
O1 N7 C13 C12 -64.4(10) . . . . ?
O1 N7 C13 C8 116.5(8) . . . . ?
O2 N7 C13 C12 113.9(8) . . . . ?
O2 N7 C13 C8 -65.3(9) . . . . ?
C4 N5 C3 N3 1.3(7) . . . . ?
N13 N12 C16 N10 173.1(7) . . . . ?
N13 N12 C17 N11 -175.4(8) . . . . ?
C3 N3 N4 C4 -0.4(7) . . . . ?
C3 N5 C4 N4 -1.6(8) . . . . ?
N7 C13 C8 C9 176.3(7) . . . . ?
N7 C13 C8 C7 -3.8(11) . . . . ?
C5 N6 N5 C4 -6.8(11) . . . . ?
C5 N6 N5 C3 172.4(6) . . . . ?
C5 C6 C7 C8 -179.5(7) . . . . ?
C16 N10 N11 C17 -2.3(10) . . . . ?
C16 N12 N13 C18 20.6(12) . . . . ?
C16 N12 C17 N11 0.1(11) . . . . ?
O4 N14 C26 C21 -12.0(12) . . . . ?
O4 N14 C26 C25 164.4(8) . . . . ?
C28 N15 N16 C27 -0.8(7) . . . . ?
C28 N17 C27 N16 -1.6(8) . . . . ?
N11 N10 C16 N12 2.4(8) . . . . ?
C20 C21 C22 C23 -179.1(8) . . . . ?
C20 C21 C26 N14 -8.3(12) . . . . ?
C20 C21 C26 C25 175.6(7) . . . . ?
C20 C19 C18 N13 -176.3(7) . . . . ?
C29 N18 N17 C28 5.0(11) . . . . ?
C29 N18 N17 C27 -176.7(6) . . . . ?
C29 C30 C31 C32 179.7(6) . . . . ?
C12 C13 C8 C9 -2.8(11) . . . . ?
C12 C13 C8 C7 177.1(7) . . . . ?
C21 C20 C19 C18 175.2(7) . . . . ?
C21 C22 C23 C24 3.7(14) . . . . ?
C21 C26 C25 C24 3.4(12) . . . . ?
C30 C31 C32 C37 -30.4(10) . . . . ?
C30 C31 C32 C33 150.2(8) . . . . ?
C19 C20 C21 C22 -22.9(11) . . . . ?
C19 C20 C21 C26 156.4(8) . . . . ?
C13 C12 C11 C10 0.3(13) . . . . ?
C13 C8 C9 C10 -0.9(12) . . . . ?
C13 C8 C7 C6 -178.7(8) . . . . ?
C27 N17 C28 N15 1.1(7) . . . . ?
C8 C9 C10 C11 4.1(15) . . . . ?
O3 N14 C26 C21 172.9(8) . . . . ?
O3 N14 C26 C25 -10.7(12) . . . . ?
C31 C32 C37 C36 177.4(8) . . . . ?
C31 C32 C33 N19 -3.4(12) . . . . ?
C31 C32 C33 C34 179.3(8) . . . . ?
C9 C8 C7 C6 1.2(13) . . . . ?
C9 C10 C11 C12 -3.9(15) . . . . ?
C7 C8 C9 C10 179.2(9) . . . . ?
N14 C26 C25 C24 -172.8(7) . . . . ?
C22 C21 C26 N14 171.0(7) . . . . ?
C22 C21 C26 C25 -5.1(11) . . . . ?
C32 C37 C36 C35 6.0(14) . . . . ?
C32 C33 N19 O6 155.8(8) . . . . ?
C32 C33 N19 O5 -28.1(11) . . . . ?
C32 C33 C34 C35 0.6(14) . . . . ?
C26 C21 C22 C23 1.6(12) . . . . ?
C37 C32 C33 N19 177.1(7) . . . . ?
C37 C32 C33 C34 -0.2(12) . . . . ?
C23 C24 C25 C26 2.3(13) . . . . ?
C17 N12 N13 C18 -165.5(8) . . . . ?
C17 N12 C16 N10 -1.6(9) . . . . ?
C33 C32 C37 C36 -3.1(12) . . . . ?
N19 C33 C34 C35 -176.9(8) . . . . ?
C36 C35 C34 C33 2.1(13) . . . . ?
C11 C12 C13 N7 -176.0(7) . . . . ?
C11 C12 C13 C8 3.1(12) . . . . ?
C25 C24 C23 C22 -5.7(15) . . . . ?
C34 C35 C36 C37 -5.3(14) . . . . ?
C34 C33 N19 O6 -26.6(11) . . . . ?
C34 C33 N19 O5 149.5(8) . . . . ?
