#------------------------------------------------------------------------------
#$Date: 2025-07-22 01:23:57 +0300 (Tue, 22 Jul 2025) $
#$Revision: 301310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/51/1575146.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_1575146
loop_
_publ_author_name
'Chai , Yuqiao'
'Yang, Yu-Ting'
'Jinpeng, Xue'
_publ_section_title
;
 Entanglement of Spin Transition and Structural Adaptability: Manipulating
 the Slow Spin Equilibrium by Guest-Mediated Fine-Tuning Elastic
 Frustration
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC01202C
_journal_year                    2025
_chemical_formula_moiety
'C26 H20 Fe N12 Pd, C H4 O, 0.5(C H O), 3(H2 O)'
_chemical_formula_sum            'C27.5 H30.5 Fe N12 O4.5 Pd'
_chemical_formula_weight         763.39
_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     iterative
_audit_creation_date             2024-05-22
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-05-23 deposited with the CCDC.	2025-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                104.59(3)
_cell_angle_beta                 99.88(3)
_cell_angle_gamma                90.32(3)
_cell_formula_units_Z            2
_cell_length_a                   7.2780(15)
_cell_length_b                   14.500(3)
_cell_length_c                   15.347(3)
_cell_measurement_reflns_used    10602
_cell_measurement_temperature    120
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      3.14
_cell_volume                     1542.1(6)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.899
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_Laue_measured_fraction_full 0.899
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9169
_diffrn_reflns_point_group_measured_fraction_full 0.899
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.453
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_description       plate
_exptl_crystal_F_000             775
_refine_diff_density_max         2.202
_refine_diff_density_min         -1.984
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         4910
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0761
_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)+(0.1616P)²+2.5668P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2091
_refine_ls_wR_factor_ref         0.2183
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4308
_reflns_number_total             4910
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc01202c2.cif
_cod_data_source_block           120k
_cod_original_cell_volume        1542.0(6)
_cod_original_formula_sum        'C27.50 H30.50 Fe N12 O4.50 Pd'
_cod_database_code               1575146
_shelx_shelxl_version_number     2016/6
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O4-C27
 1.3 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C27) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4. Others
 Fixed Sof: O5(0.5) H5A(0.5)
5.a Riding coordinates:
 C27(H27A,H27B,H27C), O4(H4A), O5(H5A), O1(H1A,H1B), O2(H2A,H2B), O3(H3A,H3B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10),
 C11(H11), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26)
;
_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
C1 C -0.5013(11) -0.0753(5) -0.2957(5) 0.0539(18) Uani 1 1 d . . . . .
H1 H -0.547107 -0.129145 -0.344799 0.065 Uiso 1 1 calc R U . . .
C2 C -0.5029(11) -0.0774(5) -0.2061(5) 0.0520(18) Uani 1 1 d . . . . .
H2 H -0.550967 -0.132706 -0.193461 0.062 Uiso 1 1 calc R U . . .
C3 C -0.4343(10) 0.0014(5) -0.1348(5) 0.0500(17) Uani 1 1 d . . . . .
H3 H -0.432638 -0.001529 -0.073477 0.060 Uiso 1 1 calc R U . . .
C4 C -0.4319(11) 0.0067(6) -0.3130(5) 0.0535(18) Uani 1 1 d . . . . .
H4 H -0.427974 0.008044 -0.374281 0.064 Uiso 1 1 calc R U . . .
C5 C -0.3686(11) 0.0861(5) -0.2426(5) 0.0491(17) Uani 1 1 d . . . . .
H5 H -0.325249 0.142066 -0.255875 0.059 Uiso 1 1 calc R U . . .
C6 C -0.3679(10) 0.0848(5) -0.1512(5) 0.0479(17) Uani 1 1 d . . . . .
C7 C -0.3013(10) 0.1687(5) -0.0760(5) 0.0485(17) Uani 1 1 d . . . . .
H7 H -0.281365 0.226244 -0.092649 0.058 Uiso 1 1 calc R U . . .
C8 C -0.2659(10) 0.1734(5) 0.0122(5) 0.0465(16) Uani 1 1 d . . . . .
H8 H -0.280015 0.116615 0.031119 0.056 Uiso 1 1 calc R U . . .
C9 C -0.2068(10) 0.2608(5) 0.0813(5) 0.0494(17) Uani 1 1 d . . . . .
H9 H -0.187957 0.318390 0.064515 0.059 Uiso 1 1 calc R U . . .
C10 C -0.0910(11) 0.4363(5) 0.2226(5) 0.0483(17) Uani 1 1 d . . . . .
H10 H -0.096585 0.453254 0.166338 0.058 Uiso 1 1 calc R U . . .
C11 C -0.0991(9) 0.3538(5) 0.3217(5) 0.0420(15) Uani 1 1 d . . . . .
H11 H -0.112467 0.302396 0.348544 0.050 Uiso 1 1 calc R U . . .
C12 C 0.3005(10) 0.6396(5) 0.4763(5) 0.0407(15) Uani 1 1 d . . . . .
C13 C 0.6889(10) 0.6403(5) 0.4722(5) 0.0393(14) Uani 1 1 d . . . . .
C14 C 0.6760(10) 0.8312(5) 0.4564(5) 0.0399(15) Uani 1 1 d . . . . .
C15 C 0.3007(10) 0.8309(5) 0.4628(5) 0.0403(15) Uani 1 1 d . . . . .
C16 C -0.4271(11) 0.5842(5) -0.3265(5) 0.0516(18) Uani 1 1 d . . . . .
H16 H -0.459223 0.551884 -0.389501 0.062 Uiso 1 1 calc R U . . .
C17 C -0.4664(11) 0.5410(5) -0.2602(5) 0.0529(18) Uani 1 1 d . . . . .
H17 H -0.525873 0.479010 -0.277498 0.063 Uiso 1 1 calc R U . . .
C18 C -0.4182(12) 0.5890(6) -0.1690(6) 0.0563(19) Uani 1 1 d . . . . .
H18 H -0.446858 0.559018 -0.124292 0.068 Uiso 1 1 calc R U . . .
C19 C -0.3417(11) 0.6740(5) -0.3004(5) 0.0506(17) Uani 1 1 d . . . . .
H19 H -0.314838 0.703568 -0.345692 0.061 Uiso 1 1 calc R U . . .
C20 C -0.2946(10) 0.7214(5) -0.2097(5) 0.0493(17) Uani 1 1 d . . . . .
H20 H -0.237127 0.783834 -0.193268 0.059 Uiso 1 1 calc R U . . .
C21 C -0.3297(10) 0.6793(5) -0.1399(5) 0.0445(15) Uani 1 1 d . . . . .
C22 C -0.2897(11) 0.7284(5) -0.0445(5) 0.0517(18) Uani 1 1 d . . . . .
H22 H -0.318360 0.694057 -0.002972 0.062 Uiso 1 1 calc R U . . .
C23 C -0.2155(10) 0.8182(5) -0.0075(5) 0.0481(17) Uani 1 1 d . . . . .
H23 H -0.184600 0.854277 -0.047221 0.058 Uiso 1 1 calc R U . . .
C24 C -0.1812(10) 0.8619(5) 0.0894(5) 0.0501(17) Uani 1 1 d . . . . .
H24 H -0.210184 0.827606 0.130975 0.060 Uiso 1 1 calc R U . . .
C25 C -0.0317(11) 1.0817(5) 0.2505(5) 0.0494(17) Uani 1 1 d . . . . .
H25 H -0.018481 1.126354 0.215744 0.059 Uiso 1 1 calc R U . . .
C26 C -0.0840(10) 0.9505(5) 0.2860(5) 0.0453(16) Uani 1 1 d . . . . .
H26 H -0.115013 0.885824 0.282629 0.054 Uiso 1 1 calc R U . . .
Fe1 Fe 0.000000 0.500000 0.500000 0.0369(4) Uani 1 2 d S . P . .
Fe2 Fe 0.000000 1.000000 0.500000 0.0378(4) Uani 1 2 d S . P . .
N1 N -0.1800(9) 0.2595(4) 0.1656(4) 0.0483(14) Uani 1 1 d . . . . .
N2 N -0.1268(8) 0.3470(4) 0.2301(4) 0.0454(13) Uani 1 1 d . . . . .
N3 N -0.0480(9) 0.4954(4) 0.3029(4) 0.0462(14) Uani 1 1 d . . . . .
N4 N -0.0512(8) 0.4423(4) 0.3669(4) 0.0404(12) Uani 1 1 d . . . . .
N5 N 0.1862(9) 0.5885(4) 0.4845(4) 0.0405(12) Uani 1 1 d . . . . .
N6 N 0.8072(8) 0.5897(4) 0.4828(4) 0.0380(12) Uani 1 1 d . . . . .
N7 N 0.7820(8) 0.8888(4) 0.4573(4) 0.0415(13) Uani 1 1 d . . . . .
N8 N 0.1947(8) 0.8897(4) 0.4659(4) 0.0429(13) Uani 1 1 d . . . . .
N9 N -0.1107(9) 0.9480(4) 0.1191(4) 0.0482(14) Uani 1 1 d . . . . .
N10 N -0.0796(8) 0.9867(4) 0.2134(4) 0.0442(13) Uani 1 1 d . . . . .
N11 N -0.0067(8) 1.1030(4) 0.3392(4) 0.0462(13) Uani 1 1 d . . . . .
N12 N -0.0392(8) 1.0182(4) 0.3615(4) 0.0408(12) Uani 1 1 d . . . . .
Pd1 Pd 0.49025(6) 0.73324(3) 0.46391(3) 0.0365(2) Uani 1 1 d . . . . .
C27 C -0.860(2) 0.4382(11) -0.0718(13) 0.135(6) Uani 1 1 d D U . . .
H27A H -0.902946 0.409543 -0.130774 0.202 Uiso 1 1 d R U . . .
H27B H -0.955046 0.481383 -0.066814 0.202 Uiso 1 1 d R U . . .
H27C H -0.846266 0.404603 -0.036154 0.202 Uiso 1 1 d R U . . .
O4 O -0.6668(16) 0.4686(8) -0.0542(9) 0.145(4) Uani 1 1 d D U . . .
H4A H -0.594114 0.441615 -0.048526 0.218 Uiso 1 1 d R U . . .
C28 C -1.000000 0.500000 0.000000 0.191(12) Uani 1 2 d S U P . .
O5 O -1.129(3) 0.4327(11) -0.0208(13) 0.114(6) Uani 0.5 1 d . U P A -1
H5A H -1.210276 0.447622 0.012304 0.172 Uiso 0.5 1 d R U P A -1
O1 O -0.0382(7) 0.6948(3) 0.3264(5) 0.0619(16) Uani 1 1 d . . . . .
H1A H -0.040871 0.644452 0.325470 0.093 Uiso 1 1 d R U . . .
H1B H -0.098241 0.729311 0.332300 0.093 Uiso 1 1 d R U . . .
O2 O -0.3609(10) 0.6954(5) 0.1981(5) 0.0838(19) Uani 1 1 d . . . . .
H2A H -0.310698 0.683405 0.162290 0.126 Uiso 1 1 d R U . . .
H2B H -0.469088 0.690095 0.213650 0.126 Uiso 1 1 d R U . . .
O3 O -0.2497(11) 0.3454(6) -0.2148(6) 0.099(2) Uani 1 1 d . . . . .
H3A H -0.221701 0.389718 -0.175104 0.149 Uiso 1 1 d R U . . .
H3B H -0.187541 0.304238 -0.231774 0.149 Uiso 1 1 d R U . . .
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
C2 C1 H1 120.4 . . ?
C2 C1 C4 119.2(7) . . ?
C4 C1 H1 120.4 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0(7) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C6 121.4(7) . . ?
C6 C3 H3 119.3 . . ?
C1 C4 H4 119.5 . . ?
C5 C4 C1 121.0(7) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.5(7) . . ?
C6 C5 H5 119.8 . . ?
C3 C6 C5 117.9(7) . . ?
C3 C6 C7 121.2(7) . . ?
C5 C6 C7 120.9(7) . . ?
C6 C7 H7 116.3 . . ?
C8 C7 C6 127.4(7) . . ?
C8 C7 H7 116.3 . . ?
C7 C8 H8 118.5 . . ?
C7 C8 C9 123.0(7) . . ?
C9 C8 H8 118.5 . . ?
C8 C9 H9 120.5 . . ?
N1 C9 C8 118.9(7) . . ?
N1 C9 H9 120.5 . . ?
N2 C10 H10 124.7 . . ?
N3 C10 H10 124.7 . . ?
N3 C10 N2 110.6(7) . . ?
N2 C11 H11 125.3 . . ?
N4 C11 H11 125.3 . . ?
N4 C11 N2 109.3(6) . . ?
N5 C12 Pd1 177.2(6) . . ?
N6 C13 Pd1 175.6(7) . . ?
N7 C14 Pd1 176.1(6) . . ?
N8 C15 Pd1 177.0(7) . . ?
C17 C16 H16 120.2 . . ?
C19 C16 H16 120.2 . . ?
C19 C16 C17 119.6(7) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.4(7) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 118.6 . . ?
C17 C18 C21 122.8(7) . . ?
C21 C18 H18 118.6 . . ?
C16 C19 H19 119.6 . . ?
C20 C19 C16 120.8(7) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121.4(7) . . ?
C21 C20 H20 119.3 . . ?
C18 C21 C20 116.1(7) . . ?
C18 C21 C22 120.9(7) . . ?
C20 C21 C22 122.9(7) . . ?
C21 C22 H22 116.5 . . ?
C23 C22 C21 127.0(7) . . ?
C23 C22 H22 116.5 . . ?
C22 C23 H23 118.5 . . ?
C22 C23 C24 123.0(7) . . ?
C24 C23 H23 118.5 . . ?
C23 C24 H24 120.5 . . ?
N9 C24 C23 119.1(7) . . ?
N9 C24 H24 120.5 . . ?
N10 C25 H25 124.3 . . ?
N11 C25 H25 124.3 . . ?
N11 C25 N10 111.3(6) . . ?
N10 C26 H26 125.3 . . ?
N12 C26 H26 125.3 . . ?
N12 C26 N10 109.5(6) . . ?
N4 Fe1 N4 180.0(3) . 2_566 ?
N5 Fe1 N4 89.8(2) . 2_566 ?
N5 Fe1 N4 89.8(2) 2_566 . ?
N5 Fe1 N4 90.2(2) 2_566 2_566 ?
N5 Fe1 N4 90.2(2) . . ?
N5 Fe1 N5 180.0 2_566 . ?
N5 Fe1 N6 90.0(2) 2_566 2_666 ?
N5 Fe1 N6 90.0(2) . 1_455 ?
N5 Fe1 N6 90.0(2) . 2_666 ?
N5 Fe1 N6 90.0(2) 2_566 1_455 ?
N6 Fe1 N4 91.1(2) 1_455 2_566 ?
N6 Fe1 N4 88.9(2) 2_666 2_566 ?
N6 Fe1 N4 91.1(2) 2_666 . ?
N6 Fe1 N4 88.9(2) 1_455 . ?
N6 Fe1 N6 180.0 2_666 1_455 ?
N7 Fe2 N7 180.0 2_676 1_455 ?
N7 Fe2 N8 92.6(2) 2_676 . ?
N7 Fe2 N8 87.4(2) 1_455 . ?
N7 Fe2 N8 92.6(2) 1_455 2_576 ?
N7 Fe2 N8 87.4(2) 2_676 2_576 ?
N7 Fe2 N12 89.9(2) 2_676 . ?
N7 Fe2 N12 90.1(2) 2_676 2_576 ?
N7 Fe2 N12 89.9(2) 1_455 2_576 ?
N7 Fe2 N12 90.1(2) 1_455 . ?
N8 Fe2 N8 180.0(2) 2_576 . ?
N8 Fe2 N12 89.4(2) 2_576 . ?
N8 Fe2 N12 89.4(2) . 2_576 ?
N8 Fe2 N12 90.6(2) . . ?
N8 Fe2 N12 90.6(2) 2_576 2_576 ?
N12 Fe2 N12 180.0(3) . 2_576 ?
C9 N1 N2 116.6(6) . . ?
C10 N2 C11 105.6(6) . . ?
C10 N2 N1 133.2(6) . . ?
C11 N2 N1 121.2(6) . . ?
C10 N3 N4 106.8(6) . . ?
C11 N4 Fe1 129.5(5) . . ?
C11 N4 N3 107.7(6) . . ?
N3 N4 Fe1 122.7(4) . . ?
C12 N5 Fe1 178.0(7) . . ?
C13 N6 Fe1 177.7(6) . 1_655 ?
C14 N7 Fe2 163.6(6) . 1_655 ?
C15 N8 Fe2 168.6(6) . . ?
C24 N9 N10 116.8(6) . . ?
C25 N10 N9 121.0(6) . . ?
C26 N10 C25 104.8(6) . . ?
C26 N10 N9 134.1(6) . . ?
C25 N11 N12 105.6(6) . . ?
C26 N12 Fe2 126.0(4) . . ?
C26 N12 N11 108.8(6) . . ?
N11 N12 Fe2 125.1(4) . . ?
C13 Pd1 C12 90.7(3) . . ?
C13 Pd1 C14 90.9(3) . . ?
C14 Pd1 C12 177.3(2) . . ?
C15 Pd1 C12 90.8(3) . . ?
C15 Pd1 C13 176.5(3) . . ?
C15 Pd1 C14 87.5(3) . . ?
H27A C27 H27B 94.4 . . ?
H27A C27 H27C 117.2 . . ?
H27B C27 H27C 117.1 . . ?
O4 C27 H27A 113.1 . . ?
O4 C27 H27B 122.4 . . ?
O4 C27 H27C 94.4 . . ?
C27 O4 H4A 126.6 . . ?
H27B C28 H27B 180.0 . 2_365 ?
O5 C28 H27B 95.5 . . ?
O5 C28 H27B 84.5(12) . 2_365 ?
C28 O5 H5A 110.1 . . ?
H1A O1 H1B 135.0 . . ?
H2A O2 H2B 144.7 . . ?
H3A O3 H3B 127.1 . . ?
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
C1 H1 0.9500 . ?
C1 C2 1.386(11) . ?
C1 C4 1.393(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(10) . ?
C3 H3 0.9500 . ?
C3 C6 1.395(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.407(10) . ?
C6 C7 1.463(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.318(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.440(10) . ?
C9 H9 0.9500 . ?
C9 N1 1.280(10) . ?
C10 H10 0.9500 . ?
C10 N2 1.356(9) . ?
C10 N3 1.298(10) . ?
C11 H11 0.9500 . ?
C11 N2 1.364(9) . ?
C11 N4 1.308(8) . ?
C12 N5 1.153(10) . ?
C12 Pd1 1.997(7) . ?
C13 N6 1.150(10) . ?
C13 Pd1 1.992(7) . ?
C14 N7 1.130(9) . ?
C14 Pd1 1.993(7) . ?
C15 N8 1.151(9) . ?
C15 Pd1 1.983(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(11) . ?
C16 C19 1.372(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(12) . ?
C18 H18 0.9500 . ?
C18 C21 1.388(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.371(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.417(10) . ?
C21 C22 1.435(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.351(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.439(11) . ?
C24 H24 0.9500 . ?
C24 N9 1.287(9) . ?
C25 H25 0.9500 . ?
C25 N10 1.369(9) . ?
C25 N11 1.298(10) . ?
C26 H26 0.9500 . ?
C26 N10 1.351(9) . ?
C26 N12 1.306(9) . ?
Fe1 N4 1.972(6) 2_566 ?
Fe1 N4 1.972(6) . ?
Fe1 N5 1.946(6) 2_566 ?
Fe1 N5 1.946(6) . ?
Fe1 N6 1.949(6) 2_666 ?
Fe1 N6 1.949(6) 1_455 ?
Fe2 N7 2.152(6) 2_676 ?
Fe2 N7 2.152(6) 1_455 ?
Fe2 N8 2.168(6) 2_576 ?
Fe2 N8 2.168(6) . ?
Fe2 N12 2.178(6) . ?
Fe2 N12 2.178(6) 2_576 ?
N1 N2 1.403(8) . ?
N3 N4 1.395(8) . ?
N9 N10 1.392(8) . ?
N11 N12 1.387(8) . ?
C27 H27A 0.8959 . ?
C27 H27B 0.9364 . ?
C27 H27C 0.8136 . ?
C27 O4 1.429(13) . ?
O4 H4A 0.6662 . ?
C28 H27B 1.0991 . ?
C28 O5 1.290(15) . ?
O5 H5A 0.8402 . ?
O1 H1A 0.7271 . ?
O1 H1B 0.6651 . ?
O2 H2A 0.6983 . ?
O2 H2B 0.8693 . ?
O3 H3A 0.7641 . ?
O3 H3B 0.7709 . ?
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
C1 C2 C3 C6 1.9(11) . . . . ?
C1 C4 C5 C6 1.9(12) . . . . ?
C2 C1 C4 C5 -1.4(12) . . . . ?
C2 C3 C6 C5 -1.3(11) . . . . ?
C2 C3 C6 C7 178.0(7) . . . . ?
C3 C6 C7 C8 11.9(12) . . . . ?
C4 C1 C2 C3 -0.5(12) . . . . ?
C4 C5 C6 C3 -0.6(11) . . . . ?
C4 C5 C6 C7 -179.9(7) . . . . ?
C5 C6 C7 C8 -168.8(8) . . . . ?
C6 C7 C8 C9 -177.7(7) . . . . ?
C7 C8 C9 N1 178.2(7) . . . . ?
C8 C9 N1 N2 -178.5(6) . . . . ?
C9 N1 N2 C10 -2.2(11) . . . . ?
C9 N1 N2 C11 178.4(7) . . . . ?
C10 N3 N4 C11 -1.0(8) . . . . ?
C10 N3 N4 Fe1 -178.8(5) . . . . ?
C16 C17 C18 C21 -0.6(13) . . . . ?
C16 C19 C20 C21 0.9(11) . . . . ?
C17 C16 C19 C20 0.0(11) . . . . ?
C17 C18 C21 C20 1.4(12) . . . . ?
C17 C18 C21 C22 177.2(8) . . . . ?
C18 C21 C22 C23 -175.5(8) . . . . ?
C19 C16 C17 C18 -0.2(12) . . . . ?
C19 C20 C21 C18 -1.6(11) . . . . ?
C19 C20 C21 C22 -177.2(7) . . . . ?
C20 C21 C22 C23 0.0(13) . . . . ?
C21 C22 C23 C24 179.6(7) . . . . ?
C22 C23 C24 N9 -179.8(7) . . . . ?
C23 C24 N9 N10 -179.8(6) . . . . ?
C24 N9 N10 C25 -170.1(7) . . . . ?
C24 N9 N10 C26 10.4(12) . . . . ?
C25 N11 N12 C26 -0.8(8) . . . . ?
C25 N11 N12 Fe2 174.9(5) . . . . ?
N2 C10 N3 N4 1.4(8) . . . . ?
N2 C11 N4 Fe1 177.8(4) . . . . ?
N2 C11 N4 N3 0.2(7) . . . . ?
N3 C10 N2 C11 -1.3(8) . . . . ?
N3 C10 N2 N1 179.3(7) . . . . ?
N4 C11 N2 C10 0.6(8) . . . . ?
N4 C11 N2 N1 -179.8(6) . . . . ?
N10 C25 N11 N12 0.2(8) . . . . ?
N10 C26 N12 Fe2 -174.5(4) . . . . ?
N10 C26 N12 N11 1.1(8) . . . . ?
N11 C25 N10 C26 0.5(9) . . . . ?
N11 C25 N10 N9 -179.1(6) . . . . ?
N12 C26 N10 C25 -1.0(8) . . . . ?
N12 C26 N10 N9 178.6(7) . . . . ?
