#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:12:43 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261662 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/63/7706374.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_7706374
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                110.227(4)
_cell_angle_beta                 107.844(3)
_cell_angle_gamma                92.631(3)
_cell_formula_units_Z            1
_cell_length_a                   10.5134(8)
_cell_length_b                   15.8864(15)
_cell_length_c                   16.5425(15)
_cell_measurement_reflns_used    3765
_cell_measurement_temperature    250
_cell_measurement_theta_max      27.4747
_cell_measurement_theta_min      2.3110
_cell_volume                     2431.9(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      250
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0668
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_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            11169
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.513
_diffrn_reflns_theta_min         2.057
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    1.065
_exptl_absorpt_correction_T_max  0.74553
_exptl_absorpt_correction_T_min  0.661035
_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    1.613
_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   0.74553
_exptl_transmission_factor_min   0.661035
_refine_diff_density_max         2.661
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         11169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0641
_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)+(0.1164P)²+8.7175P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1854
_refine_ls_wR_factor_ref         0.2029
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8391
_reflns_number_total             11169
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt04007j2.cif
_cod_data_source_block           tri_250
_cod_depositor_comments
'Adding full bibliography for 7706372--7706374.cif.'
_cod_database_code               7706374
_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   0.502
_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_exptl_crystal_mounting_method MitiGen
_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 0.16224(3) 0.50936(2) 0.33655(2) 0.01818(13) Uani 1 1 d . . . . .
Pd2 Pd 0.500000 0.500000 0.000000 0.01537(14) Uani 1 2 d S . P . .
Fe1 Fe 0.000000 0.500000 0.000000 0.0165(2) Uani 1 2 d S . P . .
Fe2 Fe 0.66139(6) 0.51044(5) 0.33701(4) 0.01781(17) Uani 1 1 d . . . . .
N21 N -0.1371(4) 0.5025(3) 0.3346(3) 0.0301(10) Uani 1 1 d . . . . .
N20 N 0.6023(5) 0.5227(3) 0.2059(3) 0.0306(10) Uani 1 1 d . . . . .
N8 N 0.4601(5) 0.5195(4) 0.3394(3) 0.0328(10) Uani 1 1 d . . . . .
N1 N 0.2055(5) 0.5079(3) 0.0043(3) 0.0280(9) Uani 1 1 d . . . . .
N2 N 0.0645(5) 0.5200(3) 0.1419(3) 0.0314(10) Uani 1 1 d . . . . .
N9 N 0.2720(5) 0.5030(4) 0.5321(3) 0.0344(11) Uani 1 1 d . . . . .
N3 N 0.0073(5) 0.6479(3) 0.0325(3) 0.0317(10) Uani 1 1 d . . . . .
N10 N 0.7161(4) 0.6595(3) 0.4095(3) 0.0332(10) Uani 1 1 d . . . . .
C39 C 0.5646(5) 0.5144(3) 0.1313(3) 0.0219(10) Uani 1 1 d . . . . .
N15 N 0.5911(5) 0.3635(3) 0.2612(3) 0.0355(10) Uani 1 1 d . . . . .
N16 N 0.4672(5) 0.3293(4) 0.1908(4) 0.0504(14) Uani 1 1 d . . . . .
C38 C 0.2302(5) 0.5041(4) 0.4608(4) 0.0270(11) Uani 1 1 d . . . . .
C15 C -0.0279(5) 0.5043(4) 0.3361(3) 0.0255(11) Uani 1 1 d . . . . .
C1 C 0.3117(5) 0.5046(3) 0.0023(3) 0.0214(10) Uani 1 1 d . . . . .
O7 O 0.3711(8) 0.6962(6) 0.2209(7) 0.127(3) Uani 1 1 d G . . . .
H7A H 0.310324 0.716753 0.247430 0.191 Uiso 1 1 d G U . . .
H7B H 0.387542 0.644275 0.226539 0.191 Uiso 1 1 d G U . . .
N4 N 0.1144(5) 0.7159(4) 0.0917(4) 0.0451(12) Uani 1 1 d . . . . .
N6 N -0.1436(6) 0.8340(4) 0.0088(4) 0.0609(17) Uani 1 1 d . . . . .
C2 C 0.0994(5) 0.5168(4) 0.2132(4) 0.0246(10) Uani 1 1 d . . . . .
C14 C 0.3535(5) 0.5157(4) 0.3371(3) 0.0250(10) Uani 1 1 d . . . . .
N5 N -0.0550(5) 0.7766(3) 0.0330(4) 0.0421(12) Uani 1 1 d . . . . .
N18 N 0.5808(6) 0.1261(4) 0.1939(4) 0.0543(15) Uani 1 1 d . . . . .
N17 N 0.5692(5) 0.2169(3) 0.2122(3) 0.0405(11) Uani 1 1 d . . . . .
N12 N 0.7248(6) 0.8053(3) 0.4499(4) 0.0524(15) Uani 1 1 d . . . . .
O1 O 0.0660(8) 1.2952(6) 0.1851(6) 0.126(3) Uani 1 1 d . . . . .
O2 O -0.0256(9) 1.2392(7) 0.2560(5) 0.125(3) Uani 1 1 d . . . . .
C4 C 0.0748(6) 0.7927(4) 0.0892(4) 0.0446(15) Uani 1 1 d . . . . .
H4 H 0.129271 0.850570 0.122022 0.054 Uiso 1 1 calc R U . . .
N13 N 0.7108(7) 0.8933(4) 0.4566(5) 0.0640(17) Uani 1 1 d . . . . .
C3 C -0.0934(6) 0.6852(4) -0.0024(4) 0.0413(14) Uani 1 1 d . . . . .
H3 H -0.178704 0.653361 -0.045295 0.050 Uiso 1 1 calc R U . . .
N7 N -0.0321(8) 1.2582(4) 0.1883(5) 0.0677(19) Uani 1 1 d . . . . .
C5 C -0.0999(7) 0.9182(4) 0.0525(4) 0.0447(15) Uani 1 1 d . . . . .
H5 H -0.013767 0.938348 0.098416 0.054 Uiso 1 1 calc R U . . .
C16 C 0.6557(6) 0.7222(4) 0.3898(4) 0.0399(13) Uani 1 1 d . . . . .
H16 H 0.574916 0.711582 0.340430 0.048 Uiso 1 1 calc R U . . .
O4 O 0.3028(10) 0.9900(5) 0.2032(6) 0.125(3) Uani 1 1 d . . . . .
O6 O 1.1775(9) -0.0982(9) 0.3538(8) 0.194(6) Uani 1 1 d . . . . .
C28 C 0.6494(6) 0.2967(4) 0.2725(4) 0.0345(12) Uani 1 1 d . . . . .
H28 H 0.734842 0.302712 0.316080 0.041 Uiso 1 1 calc R U . . .
N11 N 0.8284(6) 0.7006(4) 0.4875(5) 0.074(2) Uani 1 1 d . . . . .
O5 O 1.0806(9) -0.0035(6) 0.2947(7) 0.129(3) Uani 1 1 d . . . . .
C20 C 0.4751(7) 1.0210(4) 0.3728(5) 0.0489(16) Uani 1 1 d . . . . .
H20 H 0.399339 0.974812 0.335703 0.059 Uiso 1 1 calc R U . . .
C29 C 0.6871(7) 0.1102(4) 0.2465(5) 0.0469(15) Uani 1 1 d . . . . .
H29 H 0.752780 0.158176 0.294382 0.056 Uiso 1 1 calc R U . . .
C12 C -0.2250(10) 1.3070(5) 0.1031(6) 0.061(2) Uani 1 1 d . . . . .
H12 H -0.184028 1.368135 0.137936 0.073 Uiso 1 1 calc R U . . .
C21 C 0.4597(7) 1.1142(4) 0.3804(5) 0.0480(16) Uani 1 1 d . . . . .
C30 C 0.7026(7) 0.0185(5) 0.2304(5) 0.0528(17) Uani 1 1 d . . . . .
H30 H 0.633515 -0.027212 0.182519 0.063 Uiso 1 1 calc R U . . .
C19 C 0.5848(8) 0.9978(5) 0.4132(5) 0.0544(17) Uani 1 1 d . . . . .
H19 H 0.661584 1.043649 0.447420 0.065 Uiso 1 1 calc R U . . .
C13 C -0.1584(8) 1.2361(5) 0.1171(5) 0.0536(17) Uani 1 1 d . . . . .
C6 C -0.1835(8) 0.9848(5) 0.0317(5) 0.0552(18) Uani 1 1 d . . . . .
H6 H -0.268153 0.963790 -0.015800 0.066 Uiso 1 1 calc R U . . .
C27 C 0.4583(7) 0.2414(5) 0.1618(5) 0.0573(19) Uani 1 1 d . . . . .
H27 H 0.385269 0.200013 0.112712 0.069 Uiso 1 1 calc R U . . .
C8 C -0.2156(8) 1.1431(4) 0.0633(5) 0.0530(17) Uani 1 1 d . . . . .
O8 O 1.0944(8) 0.6791(7) 0.5556(6) 0.136(4) Uani 1 1 d G . . . .
H8A H 1.126437 0.738965 0.587729 0.204 Uiso 1 1 d G U . . .
H8B H 1.158012 0.645669 0.568333 0.204 Uiso 1 1 d G U . . .
C24 C 0.4327(11) 1.2959(6) 0.4036(8) 0.081(3) Uani 1 1 d . . . . .
H24 H 0.423581 1.356827 0.412991 0.098 Uiso 1 1 calc R U . . .
C18 C 0.6000(7) 0.9071(5) 0.4106(5) 0.0524(17) Uani 1 1 d . . . . .
H18 H 0.527335 0.858524 0.374557 0.063 Uiso 1 1 calc R U . . .
O3 O 0.1786(10) 1.0823(7) 0.1783(7) 0.147(4) Uani 1 1 d . . . . .
C31 C 0.8101(7) -0.0077(5) 0.2795(5) 0.0504(16) Uani 1 1 d . . . . .
H31 H 0.879115 0.037691 0.327842 0.060 Uiso 1 1 calc R U . . .
C9 C -0.3424(9) 1.1288(5) 0.0001(6) 0.068(2) Uani 1 1 d . . . . .
H9 H -0.386317 1.068582 -0.036975 0.081 Uiso 1 1 calc R U . . .
C7 C -0.1439(8) 1.0713(5) 0.0766(5) 0.0570(18) Uani 1 1 d . . . . .
H7 H -0.058566 1.089493 0.123437 0.068 Uiso 1 1 calc R U . . .
N14 N 0.2707(10) 1.0654(7) 0.2304(7) 0.113(4) Uani 1 1 d . . . . .
C22 C 0.5483(9) 1.1883(5) 0.4527(6) 0.070(2) Uani 1 1 d . . . . .
H22 H 0.620924 1.178123 0.496269 0.084 Uiso 1 1 calc R U . . .
C32 C 0.8248(7) -0.1029(4) 0.2612(5) 0.0468(15) Uani 1 1 d . . . . .
C10 C -0.4079(12) 1.1986(7) -0.0112(7) 0.101(4) Uani 1 1 d . . . . .
H10 H -0.495638 1.185535 -0.054678 0.121 Uiso 1 1 calc R U . . .
C26 C 0.3605(8) 1.1374(5) 0.3174(6) 0.062(2) Uani 1 1 d . . . . .
C37 C 0.7096(9) -0.1720(6) 0.2215(6) 0.072(2) Uani 1 1 d . . . . .
H37 H 0.623406 -0.154843 0.210269 0.087 Uiso 1 1 calc R U . . .
C23 C 0.5326(11) 1.2764(5) 0.4621(7) 0.077(3) Uani 1 1 d . . . . .
H23 H 0.595134 1.324498 0.512081 0.092 Uiso 1 1 calc R U . . .
C35 C 0.8451(10) -0.2897(6) 0.2253(7) 0.075(3) Uani 1 1 d . . . . .
H35 H 0.850175 -0.350802 0.217244 0.090 Uiso 1 1 calc R U . . .
C17 C 0.8301(8) 0.7888(5) 0.5105(7) 0.087(3) Uani 1 1 d . . . . .
H17 H 0.895426 0.833956 0.561808 0.104 Uiso 1 1 calc R U . . .
C33 C 0.9417(10) -0.1368(5) 0.2775(6) 0.072(2) Uani 1 1 d . . . . .
N19 N 1.0740(10) -0.0759(6) 0.3137(6) 0.093(2) Uani 1 1 d . . . . .
C36 C 0.7167(12) -0.2608(6) 0.1990(8) 0.098(4) Uani 1 1 d . . . . .
H36 H 0.637132 -0.304410 0.165780 0.118 Uiso 1 1 calc R U . . .
C11 C -0.3479(11) 1.2857(6) 0.0391(7) 0.083(3) Uani 1 1 d . . . . .
H11 H -0.393629 1.332593 0.028939 0.100 Uiso 1 1 calc R U . . .
C25 C 0.3449(10) 1.2284(6) 0.3311(8) 0.087(3) Uani 1 1 d . . . . .
H25 H 0.273056 1.241497 0.289381 0.105 Uiso 1 1 calc R U . . .
C34 C 0.9547(11) -0.2287(7) 0.2607(8) 0.092(3) Uani 1 1 d . . . . .
H34 H 1.040811 -0.245683 0.274702 0.110 Uiso 1 1 calc R U . . .
O9B O 1.000000 1.000000 0.500000 0.246(12) Uani 1 2 d S . P . .
O9A O 1.1261(19) 0.8284(18) 0.5007(15) 0.195(11) 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 C15 91.8(2) . . ?
C38 Pd1 C14 88.4(2) . . ?
C15 Pd1 C14 179.4(2) . . ?
C2 Pd1 C38 178.33(19) . . ?
C2 Pd1 C15 89.62(19) . . ?
C2 Pd1 C14 90.17(19) . . ?
C39 Pd2 C39 180.0 2_665 . ?
C39 Pd2 C1 90.37(19) 2_665 . ?
C39 Pd2 C1 89.63(19) 2_665 2_665 ?
C39 Pd2 C1 89.62(19) . . ?
C39 Pd2 C1 90.37(19) . 2_665 ?
C1 Pd2 C1 180.0 . 2_665 ?
N1 Fe1 N1 180.0 2_565 . ?
N1 Fe1 N3 92.07(17) 2_565 2_565 ?
N1 Fe1 N3 92.07(17) . . ?
N1 Fe1 N3 87.93(17) . 2_565 ?
N1 Fe1 N3 87.93(17) 2_565 . ?
N2 Fe1 N1 89.46(17) . 2_565 ?
N2 Fe1 N1 90.54(17) . . ?
N2 Fe1 N1 90.54(17) 2_565 2_565 ?
N2 Fe1 N1 89.46(17) 2_565 . ?
N2 Fe1 N2 180.0 2_565 . ?
N2 Fe1 N3 91.78(18) . . ?
N2 Fe1 N3 88.22(18) . 2_565 ?
N2 Fe1 N3 91.78(18) 2_565 2_565 ?
N2 Fe1 N3 88.23(18) 2_565 . ?
N3 Fe1 N3 180.0 2_565 . ?
N21 Fe2 N20 89.60(17) 1_655 . ?
N21 Fe2 N9 88.21(18) 1_655 2_666 ?
N21 Fe2 N10 90.50(18) 1_655 . ?
N21 Fe2 N15 93.43(18) 1_655 . ?
N20 Fe2 N9 177.79(16) . 2_666 ?
N20 Fe2 N10 91.56(18) . . ?
N20 Fe2 N15 86.72(18) . . ?
N8 Fe2 N21 179.52(18) . 1_655 ?
N8 Fe2 N20 90.19(18) . . ?
N8 Fe2 N9 91.99(18) . 2_666 ?
N8 Fe2 N10 89.08(18) . . ?
N8 Fe2 N15 86.99(19) . . ?
N9 Fe2 N10 88.77(19) 2_666 . ?
N9 Fe2 N15 93.09(19) 2_666 . ?
N15 Fe2 N10 175.70(17) . . ?
C15 N21 Fe2 175.6(5) . 1_455 ?
C39 N20 Fe2 168.9(5) . . ?
C14 N8 Fe2 173.5(5) . . ?
C1 N1 Fe1 174.3(5) . . ?
C2 N2 Fe1 169.5(5) . . ?
C38 N9 Fe2 174.8(5) . 2_666 ?
N4 N3 Fe1 127.0(3) . . ?
C3 N3 Fe1 124.8(4) . . ?
C3 N3 N4 108.2(5) . . ?
C16 N10 Fe2 129.1(4) . . ?
C16 N10 N11 108.2(5) . . ?
N11 N10 Fe2 122.7(4) . . ?
N20 C39 Pd2 179.4(5) . . ?
N16 N15 Fe2 121.7(4) . . ?
C28 N15 Fe2 129.1(4) . . ?
C28 N15 N16 109.2(5) . . ?
C27 N16 N15 105.4(5) . . ?
N9 C38 Pd1 178.0(6) . . ?
N21 C15 Pd1 178.5(5) . . ?
N1 C1 Pd2 179.4(6) . . ?
H7A O7 H7B 109.0 . . ?
C4 N4 N3 106.4(5) . . ?
C5 N6 N5 115.4(6) . . ?
N2 C2 Pd1 178.9(5) . . ?
N8 C14 Pd1 178.4(5) . . ?
C4 N5 N6 132.7(5) . . ?
C4 N5 C3 105.7(5) . . ?
C3 N5 N6 121.5(5) . . ?
C29 N18 N17 116.4(5) . . ?
C28 N17 N18 134.3(5) . . ?
C28 N17 C27 104.5(5) . . ?
C27 N17 N18 121.2(5) . . ?
C16 N12 N13 134.2(6) . . ?
C16 N12 C17 104.9(6) . . ?
C17 N12 N13 120.8(6) . . ?
N4 C4 N5 110.4(5) . . ?
N4 C4 H4 124.8 . . ?
N5 C4 H4 124.8 . . ?
C18 N13 N12 118.7(6) . . ?
N3 C3 N5 109.2(5) . . ?
N3 C3 H3 125.4 . . ?
N5 C3 H3 125.4 . . ?
O1 N7 O2 120.1(10) . . ?
O1 N7 C13 121.7(8) . . ?
O2 N7 C13 118.2(8) . . ?
N6 C5 H5 119.9 . . ?
N6 C5 C6 120.2(6) . . ?
C6 C5 H5 119.9 . . ?
N10 C16 N12 110.5(5) . . ?
N10 C16 H16 124.8 . . ?
N12 C16 H16 124.8 . . ?
N15 C28 N17 109.7(5) . . ?
N15 C28 H28 125.1 . . ?
N17 C28 H28 125.1 . . ?
C17 N11 N10 105.9(6) . . ?
C21 C20 H20 117.7 . . ?
C19 C20 H20 117.7 . . ?
C19 C20 C21 124.6(7) . . ?
N18 C29 H29 120.9 . . ?
N18 C29 C30 118.2(6) . . ?
C30 C29 H29 120.9 . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C11 C12 C13 118.5(7) . . ?
C22 C21 C20 121.1(7) . . ?
C22 C21 C26 114.1(7) . . ?
C26 C21 C20 124.8(6) . . ?
C29 C30 H30 117.9 . . ?
C31 C30 C29 124.2(7) . . ?
C31 C30 H30 117.9 . . ?
C20 C19 H19 117.3 . . ?
C20 C19 C18 125.4(7) . . ?
C18 C19 H19 117.3 . . ?
N7 C13 C8 119.2(7) . . ?
C12 C13 N7 118.7(7) . . ?
C12 C13 C8 122.1(8) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 121.9(7) . . ?
C7 C6 H6 119.0 . . ?
N16 C27 N17 111.1(6) . . ?
N16 C27 H27 124.4 . . ?
N17 C27 H27 124.4 . . ?
C13 C8 C7 121.3(7) . . ?
C9 C8 C13 114.6(7) . . ?
C9 C8 C7 124.0(7) . . ?
H8A O8 H8B 111.2 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.5(8) . . ?
C25 C24 H24 120.3 . . ?
N13 C18 C19 119.8(7) . . ?
N13 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C30 C31 H31 118.3 . . ?
C30 C31 C32 123.4(7) . . ?
C32 C31 H31 118.3 . . ?
C8 C9 H9 118.7 . . ?
C10 C9 C8 122.6(9) . . ?
C10 C9 H9 118.7 . . ?
C6 C7 C8 127.4(8) . . ?
C6 C7 H7 116.3 . . ?
C8 C7 H7 116.3 . . ?
O4 N14 C26 119.9(9) . . ?
O3 N14 O4 117.5(11) . . ?
O3 N14 C26 121.5(10) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.7(9) . . ?
C23 C22 H22 119.2 . . ?
C37 C32 C31 120.8(7) . . ?
C33 C32 C31 127.3(6) . . ?
C33 C32 C37 112.0(7) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.7(10) . . ?
C11 C10 H10 119.7 . . ?
C21 C26 N14 120.0(7) . . ?
C21 C26 C25 122.4(8) . . ?
C25 C26 N14 117.6(8) . . ?
C32 C37 H37 118.3 . . ?
C36 C37 C32 123.4(9) . . ?
C36 C37 H37 118.3 . . ?
C24 C23 C22 122.5(9) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C36 C35 H35 120.9 . . ?
C34 C35 H35 120.9 . . ?
C34 C35 C36 118.1(9) . . ?
N12 C17 H17 124.8 . . ?
N11 C17 N12 110.5(6) . . ?
N11 C17 H17 124.8 . . ?
C32 C33 N19 120.2(7) . . ?
C32 C33 C34 126.8(9) . . ?
C34 C33 N19 112.9(9) . . ?
O6 N19 O5 120.6(11) . . ?
O6 N19 C33 120.0(11) . . ?
O5 N19 C33 119.1(9) . . ?
C37 C36 C35 120.4(10) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C12 C11 C10 121.4(8) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C24 C25 C26 119.6(9) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C35 C34 C33 118.8(10) . . ?
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 1.991(5) . ?
Pd1 C15 1.995(5) . ?
Pd1 C2 1.991(5) . ?
Pd1 C14 2.006(5) . ?
Pd2 C39 1.992(5) 2_665 ?
Pd2 C39 1.992(5) . ?
Pd2 C1 1.996(5) 2_665 ?
Pd2 C1 1.996(5) . ?
Fe1 N1 2.137(4) . ?
Fe1 N1 2.136(4) 2_565 ?
Fe1 N2 2.135(4) . ?
Fe1 N2 2.135(4) 2_565 ?
Fe1 N3 2.213(4) . ?
Fe1 N3 2.213(4) 2_565 ?
Fe2 N21 2.140(4) 1_655 ?
Fe2 N20 2.146(4) . ?
Fe2 N8 2.139(4) . ?
Fe2 N9 2.151(5) 2_666 ?
Fe2 N10 2.205(5) . ?
Fe2 N15 2.195(5) . ?
N21 C15 1.139(8) . ?
N20 C39 1.131(7) . ?
N8 C14 1.107(7) . ?
N1 C1 1.130(7) . ?
N2 C2 1.143(7) . ?
N9 C38 1.133(8) . ?
N3 N4 1.369(7) . ?
N3 C3 1.314(7) . ?
N10 C16 1.288(7) . ?
N10 N11 1.378(7) . ?
N15 N16 1.384(7) . ?
N15 C28 1.289(7) . ?
N16 C27 1.298(9) . ?
O7 H7A 0.8933 . ?
O7 H7B 0.8808 . ?
N4 C4 1.316(8) . ?
N6 N5 1.401(7) . ?
N6 C5 1.263(8) . ?
N5 C4 1.348(8) . ?
N5 C3 1.352(7) . ?
N18 N17 1.387(7) . ?
N18 C29 1.286(9) . ?
N17 C28 1.351(7) . ?
N17 C27 1.370(8) . ?
N12 N13 1.383(8) . ?
N12 C16 1.349(8) . ?
N12 C17 1.352(10) . ?
O1 N7 1.188(9) . ?
O2 N7 1.242(9) . ?
C4 H4 0.9400 . ?
N13 C18 1.257(9) . ?
C3 H3 0.9400 . ?
N7 C13 1.409(11) . ?
C5 H5 0.9400 . ?
C5 C6 1.470(9) . ?
C16 H16 0.9400 . ?
O4 N14 1.229(12) . ?
O6 N19 1.228(11) . ?
C28 H28 0.9400 . ?
N11 C17 1.316(10) . ?
O5 N19 1.297(11) . ?
C20 H20 0.9400 . ?
C20 C21 1.463(9) . ?
C20 C19 1.285(10) . ?
C29 H29 0.9400 . ?
C29 C30 1.414(9) . ?
C12 H12 0.9400 . ?
C12 C13 1.403(10) . ?
C12 C11 1.334(12) . ?
C21 C22 1.389(10) . ?
C21 C26 1.395(11) . ?
C30 H30 0.9400 . ?
C30 C31 1.350(10) . ?
C19 H19 0.9400 . ?
C19 C18 1.444(10) . ?
C13 C8 1.421(9) . ?
C6 H6 0.9400 . ?
C6 C7 1.291(9) . ?
C27 H27 0.9400 . ?
C8 C9 1.370(11) . ?
C8 C7 1.437(9) . ?
O8 H8A 0.9010 . ?
O8 H8B 0.8930 . ?
C24 H24 0.9400 . ?
C24 C23 1.323(14) . ?
C24 C25 1.335(14) . ?
C18 H18 0.9400 . ?
O3 N14 1.194(11) . ?
C31 H31 0.9400 . ?
C31 C32 1.462(9) . ?
C9 H9 0.9400 . ?
C9 C10 1.369(10) . ?
C7 H7 0.9400 . ?
N14 C26 1.483(12) . ?
C22 H22 0.9400 . ?
C22 C23 1.377(11) . ?
C32 C37 1.413(10) . ?
C32 C33 1.354(11) . ?
C10 H10 0.9400 . ?
C10 C11 1.344(13) . ?
C26 C25 1.409(10) . ?
C37 H37 0.9400 . ?
C37 C36 1.341(11) . ?
C23 H23 0.9400 . ?
C35 H35 0.9400 . ?
C35 C36 1.434(14) . ?
C35 C34 1.304(13) . ?
C17 H17 0.9400 . ?
C33 N19 1.481(12) . ?
C33 C34 1.410(12) . ?
C36 H36 0.9400 . ?
C11 H11 0.9400 . ?
C25 H25 0.9400 . ?
C34 H34 0.9400 . ?
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 179.4(4) . . . . ?
Fe1 N3 C3 N5 179.2(4) . . . . ?
Fe2 N10 C16 N12 -177.8(4) . . . . ?
Fe2 N10 N11 C17 179.0(6) . . . . ?
Fe2 N15 N16 C27 -179.9(5) . . . . ?
Fe2 N15 C28 N17 178.6(4) . . . . ?
N3 N4 C4 N5 2.0(7) . . . . ?
N10 N11 C17 N12 -0.7(12) . . . . ?
N15 N16 C27 N17 1.8(8) . . . . ?
N16 N15 C28 N17 -0.3(7) . . . . ?
N4 N3 C3 N5 -0.3(7) . . . . ?
N6 N5 C4 N4 178.4(7) . . . . ?
N6 N5 C3 N3 -179.0(6) . . . . ?
N6 C5 C6 C7 178.0(8) . . . . ?
N5 N6 C5 C6 179.0(6) . . . . ?
N18 N17 C28 N15 179.8(6) . . . . ?
N18 N17 C27 N16 179.3(6) . . . . ?
N18 C29 C30 C31 178.9(7) . . . . ?
N17 N18 C29 C30 179.8(6) . . . . ?
N12 N13 C18 C19 -177.3(7) . . . . ?
O1 N7 C13 C12 -68.0(11) . . . . ?
O1 N7 C13 C8 113.4(10) . . . . ?
O2 N7 C13 C12 111.0(9) . . . . ?
O2 N7 C13 C8 -67.6(10) . . . . ?
C4 N5 C3 N3 1.5(7) . . . . ?
N13 N12 C16 N10 174.7(7) . . . . ?
N13 N12 C17 N11 -175.7(8) . . . . ?
C3 N3 N4 C4 -1.0(7) . . . . ?
C3 N5 C4 N4 -2.2(8) . . . . ?
N7 C13 C8 C9 175.8(7) . . . . ?
N7 C13 C8 C7 -3.5(11) . . . . ?
C5 N6 N5 C4 -6.6(12) . . . . ?
C5 N6 N5 C3 174.0(7) . . . . ?
C5 C6 C7 C8 -179.9(7) . . . . ?
C16 N10 N11 C17 -0.7(10) . . . . ?
C16 N12 N13 C18 16.6(13) . . . . ?
C16 N12 C17 N11 1.7(11) . . . . ?
O4 N14 C26 C21 -17.6(16) . . . . ?
O4 N14 C26 C25 159.8(10) . . . . ?
C28 N15 N16 C27 -0.9(7) . . . . ?
C28 N17 C27 N16 -2.0(8) . . . . ?
N11 N10 C16 N12 1.9(8) . . . . ?
C20 C21 C22 C23 -178.0(8) . . . . ?
C20 C21 C26 N14 -6.9(12) . . . . ?
C20 C21 C26 C25 175.8(8) . . . . ?
C20 C19 C18 N13 -176.5(8) . . . . ?
C29 N18 N17 C28 3.5(11) . . . . ?
C29 N18 N17 C27 -178.3(7) . . . . ?
C29 C30 C31 C32 -179.4(7) . . . . ?
C12 C13 C8 C9 -2.8(11) . . . . ?
C12 C13 C8 C7 178.0(7) . . . . ?
C21 C20 C19 C18 176.5(7) . . . . ?
C21 C22 C23 C24 0.2(15) . . . . ?
C21 C26 C25 C24 4.4(14) . . . . ?
C30 C31 C32 C37 -28.1(11) . . . . ?
C30 C31 C32 C33 151.4(8) . . . . ?
C19 C20 C21 C22 -19.8(11) . . . . ?
C19 C20 C21 C26 158.8(8) . . . . ?
C13 C12 C11 C10 0.1(15) . . . . ?
C13 C8 C9 C10 1.0(13) . . . . ?
C13 C8 C7 C6 -178.8(8) . . . . ?
C27 N17 C28 N15 1.4(7) . . . . ?
C8 C9 C10 C11 1.2(17) . . . . ?
O3 N14 C26 C21 174.5(11) . . . . ?
O3 N14 C26 C25 -8.1(17) . . . . ?
C31 C32 C37 C36 176.6(9) . . . . ?
C31 C32 C33 N19 -3.2(13) . . . . ?
C31 C32 C33 C34 179.1(9) . . . . ?
C9 C8 C7 C6 1.9(14) . . . . ?
C9 C10 C11 C12 -1.8(17) . . . . ?
C7 C8 C9 C10 -179.7(9) . . . . ?
N14 C26 C25 C24 -173.0(10) . . . . ?
C22 C21 C26 N14 171.8(8) . . . . ?
C22 C21 C26 C25 -5.5(12) . . . . ?
C32 C37 C36 C35 8.0(16) . . . . ?
C32 C33 N19 O6 158.1(10) . . . . ?
C32 C33 N19 O5 -28.5(14) . . . . ?
C32 C33 C34 C35 0.4(17) . . . . ?
C26 C21 C22 C23 3.3(12) . . . . ?
C37 C32 C33 N19 176.2(8) . . . . ?
C37 C32 C33 C34 -1.4(13) . . . . ?
C23 C24 C25 C26 -0.6(15) . . . . ?
C17 N12 N13 C18 -166.9(9) . . . . ?
C17 N12 C16 N10 -2.2(9) . . . . ?
C33 C32 C37 C36 -3.0(13) . . . . ?
N19 C33 C34 C35 -177.4(10) . . . . ?
C36 C35 C34 C33 4.5(16) . . . . ?
C11 C12 C13 N7 -176.3(8) . . . . ?
C11 C12 C13 C8 2.3(12) . . . . ?
C25 C24 C23 C22 -1.6(16) . . . . ?
C34 C35 C36 C37 -8.7(17) . . . . ?
C34 C33 N19 O6 -23.9(14) . . . . ?
C34 C33 N19 O5 149.4(10) . . . . ?
