#------------------------------------------------------------------------------
#$Date: 2025-07-22 01:23:57 +0300 (Tue, 22 Jul 2025) $
#$Revision: 301310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/51/1575147.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_1575147
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                104.67(3)
_cell_angle_beta                 99.99(3)
_cell_angle_gamma                90.32(3)
_cell_formula_units_Z            2
_cell_length_a                   7.2770(15)
_cell_length_b                   14.509(3)
_cell_length_c                   15.381(3)
_cell_measurement_reflns_used    11173
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      3.14
_cell_volume                     1545.1(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      150
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_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  0.0549
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 0.912
_diffrn_reflns_Laue_measured_fraction_max 0.912
_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            9540
_diffrn_reflns_point_group_measured_fraction_full 0.912
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        25.022
_diffrn_reflns_theta_max         25.022
_diffrn_reflns_theta_min         1.391
_exptl_absorpt_coefficient_mu    1.109
_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    1.641
_exptl_crystal_description       plate
_exptl_crystal_F_000             775
_refine_diff_density_max         1.958
_refine_diff_density_min         -1.661
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         4992
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0699
_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)+(0.1445P)²+2.4883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1940
_refine_ls_wR_factor_ref         0.2012
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4422
_reflns_number_total             4992
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc01202c2.cif
_cod_data_source_block           150k
_cod_original_formula_sum        'C27.50 H30.50 Fe N12 O4.50 Pd'
_cod_database_code               1575147
_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-C28
 1.3 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C28) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C27) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: O5(0.5) H5A(0.5)
5.a Riding coordinates:
 C28(H28A,H28B,H28C), O4(H4A), O5(H5A), O2(H2A,H2B), O1(H1A,H1B), 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 0.4991(9) -0.0748(5) -0.2956(5) 0.0522(16) Uani 1 1 d . . . . .
H1 H 0.454273 -0.128775 -0.344691 0.063 Uiso 1 1 calc R U . . .
C2 C 0.4971(10) -0.0773(5) -0.2065(5) 0.0538(17) Uani 1 1 d . . . . .
H2 H 0.449170 -0.132807 -0.194311 0.065 Uiso 1 1 calc R U . . .
C3 C 0.5652(10) 0.0013(5) -0.1348(5) 0.0530(16) Uani 1 1 d . . . . .
H3 H 0.566137 -0.001804 -0.073806 0.064 Uiso 1 1 calc R U . . .
C4 C 0.5674(10) 0.0074(5) -0.3128(5) 0.0517(16) Uani 1 1 d . . . . .
H4 H 0.570331 0.009157 -0.373868 0.062 Uiso 1 1 calc R U . . .
C5 C 0.6311(10) 0.0869(5) -0.2414(5) 0.0511(16) Uani 1 1 d . . . . .
H5 H 0.674428 0.143256 -0.253870 0.061 Uiso 1 1 calc R U . . .
C6 C 0.6318(10) 0.0842(5) -0.1507(5) 0.0497(15) Uani 1 1 d . . . . .
C7 C 0.6979(10) 0.1687(5) -0.0753(5) 0.0494(15) Uani 1 1 d . . . . .
H7 H 0.718171 0.226260 -0.091714 0.059 Uiso 1 1 calc R U . . .
C8 C 0.7319(10) 0.1731(5) 0.0122(5) 0.0518(16) Uani 1 1 d . . . . .
H8 H 0.716721 0.116224 0.030601 0.062 Uiso 1 1 calc R U . . .
C9 C 0.7918(9) 0.2608(5) 0.0823(5) 0.0487(15) Uani 1 1 d . . . . .
H9 H 0.810698 0.318424 0.065675 0.058 Uiso 1 1 calc R U . . .
C10 C 0.9072(10) 0.4360(5) 0.2236(5) 0.0493(15) Uani 1 1 d . . . . .
H10 H 0.900241 0.453101 0.167488 0.059 Uiso 1 1 calc R U . . .
C11 C 0.9000(9) 0.3537(4) 0.3212(4) 0.0408(13) Uani 1 1 d . . . . .
H11 H 0.886564 0.302098 0.347650 0.049 Uiso 1 1 calc R U . . .
C12 C 1.2999(9) 0.6398(4) 0.4772(4) 0.0387(13) Uani 1 1 d . . . . .
C13 C 1.6889(9) 0.6399(4) 0.4722(4) 0.0388(13) Uani 1 1 d . . . . .
C14 C 1.6760(9) 0.8308(4) 0.4568(4) 0.0396(13) Uani 1 1 d . . . . .
C15 C 1.3013(9) 0.8310(4) 0.4630(4) 0.0389(13) Uani 1 1 d . . . . .
C16 C 0.5751(10) 0.5844(5) -0.3259(5) 0.0531(16) Uani 1 1 d . . . . .
H16 H 0.541900 0.552414 -0.388847 0.064 Uiso 1 1 calc R U . . .
C17 C 0.5377(11) 0.5401(5) -0.2591(5) 0.0566(17) Uani 1 1 d . . . . .
H17 H 0.481617 0.477352 -0.276201 0.068 Uiso 1 1 calc R U . . .
C18 C 0.5836(11) 0.5890(5) -0.1685(5) 0.0583(18) Uani 1 1 d . . . . .
H18 H 0.553307 0.559754 -0.123723 0.070 Uiso 1 1 calc R U . . .
C19 C 0.6596(10) 0.6739(5) -0.2996(5) 0.0559(17) Uani 1 1 d . . . . .
H19 H 0.687027 0.703393 -0.344702 0.067 Uiso 1 1 calc R U . . .
C20 C 0.7054(10) 0.7217(5) -0.2091(5) 0.0517(16) Uani 1 1 d . . . . .
H20 H 0.760510 0.784670 -0.192725 0.062 Uiso 1 1 calc R U . . .
C21 C 0.6725(9) 0.6794(5) -0.1396(5) 0.0473(15) Uani 1 1 d . . . . .
C22 C 0.7127(10) 0.7279(5) -0.0443(5) 0.0530(16) Uani 1 1 d . . . . .
H22 H 0.684697 0.693295 -0.002934 0.064 Uiso 1 1 calc R U . . .
C23 C 0.7866(10) 0.8180(5) -0.0074(5) 0.0532(16) Uani 1 1 d . . . . .
H23 H 0.817537 0.853958 -0.047011 0.064 Uiso 1 1 calc R U . . .
C24 C 0.8202(10) 0.8617(5) 0.0895(5) 0.0516(16) Uani 1 1 d . . . . .
H24 H 0.791942 0.827115 0.130824 0.062 Uiso 1 1 calc R U . . .
C25 C 0.9691(10) 1.0807(5) 0.2503(5) 0.0471(15) Uani 1 1 d . . . . .
H25 H 0.983634 1.125047 0.215561 0.057 Uiso 1 1 calc R U . . .
C26 C 0.9176(10) 0.9502(5) 0.2870(4) 0.0462(15) Uani 1 1 d . . . . .
H26 H 0.887123 0.885517 0.283863 0.055 Uiso 1 1 calc R U . . .
Fe1 Fe 1.000000 0.500000 0.500000 0.0360(3) Uani 1 2 d S . P . .
Fe2 Fe 1.000000 1.000000 0.500000 0.0371(3) Uani 1 2 d S . P . .
N1 N 0.8189(9) 0.2601(4) 0.1662(4) 0.0509(13) Uani 1 1 d . . . . .
N2 N 0.8723(8) 0.3474(4) 0.2306(4) 0.0439(12) Uani 1 1 d . . . . .
N3 N 0.9518(8) 0.4951(4) 0.3038(4) 0.0446(12) Uani 1 1 d . . . . .
N4 N 0.9486(7) 0.4429(3) 0.3673(4) 0.0410(11) Uani 1 1 d . . . . .
N5 N 1.1870(8) 0.5886(4) 0.4844(3) 0.0390(11) Uani 1 1 d . . . . .
N6 N 1.8077(7) 0.5901(4) 0.4831(4) 0.0380(11) Uani 1 1 d . . . . .
N7 N 1.7812(8) 0.8894(4) 0.4573(4) 0.0433(12) Uani 1 1 d . . . . .
N8 N 1.1944(8) 0.8903(4) 0.4669(4) 0.0446(12) Uani 1 1 d . . . . .
N9 N 0.8888(8) 0.9478(4) 0.1193(4) 0.0504(13) Uani 1 1 d . . . . .
N10 N 0.9205(8) 0.9865(4) 0.2135(4) 0.0460(12) Uani 1 1 d . . . . .
N11 N 0.9934(8) 1.1025(4) 0.3395(4) 0.0480(13) Uani 1 1 d . . . . .
N12 N 0.9628(7) 1.0176(3) 0.3618(3) 0.0413(11) Uani 1 1 d . . . . .
Pd1 Pd 1.49027(6) 0.73342(3) 0.46449(3) 0.0358(2) Uani 1 1 d . . . . .
C28 C 0.8537(19) 0.5619(11) 0.0716(12) 0.144(6) Uani 1 1 d D U . . .
H28A H 0.864199 0.593947 0.032998 0.216 Uiso 1 1 d R U . . .
H28B H 0.910199 0.584997 0.128888 0.216 Uiso 1 1 d R U . . .
H28C H 0.949249 0.509447 0.065538 0.216 Uiso 1 1 d R U . . .
O4 O 0.6646(15) 0.5305(7) 0.0535(8) 0.148(4) Uani 1 1 d D U . . .
H4A H 0.584495 0.559419 0.049110 0.222 Uiso 1 1 d R U . . .
C27 C 1.000000 0.500000 0.000000 0.178(10) Uani 1 2 d S U P . .
O5 O 1.134(3) 0.5677(12) 0.0235(14) 0.124(6) Uani 0.5 1 d . U P . .
H5A H 1.221243 0.548737 -0.004478 0.185 Uiso 0.5 1 d R U P . .
O2 O 0.6366(10) 0.6944(5) 0.1974(5) 0.093(2) Uani 1 1 d . . . . .
H2A H 0.696573 0.665882 0.172341 0.139 Uiso 1 1 d R U . . .
H2B H 0.554673 0.705622 0.230001 0.139 Uiso 1 1 d R U . . .
O1 O 0.9616(6) 0.6946(3) 0.3280(4) 0.0627(15) Uani 1 1 d . . . . .
H1A H 0.916793 0.739857 0.324158 0.094 Uiso 1 1 d R U . . .
H1B H 0.946143 0.638797 0.316878 0.094 Uiso 1 1 d R U . . .
O3 O 0.7524(11) 0.3441(6) -0.2144(6) 0.111(3) Uani 1 1 d . . . . .
H3A H 0.820317 0.301975 -0.236465 0.167 Uiso 1 1 d R U . . .
H3B H 0.784287 0.388465 -0.185595 0.167 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 120.3 . . ?
C2 C1 C4 119.5(6) . . ?
C4 C1 H1 120.3 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.1(7) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.4 . . ?
C6 C3 C2 121.2(6) . . ?
C6 C3 H3 119.4 . . ?
C1 C4 H4 119.8 . . ?
C5 C4 C1 120.5(6) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(7) . . ?
C6 C5 H5 119.9 . . ?
C3 C6 C5 118.5(6) . . ?
C3 C6 C7 121.4(6) . . ?
C5 C6 C7 120.1(6) . . ?
C6 C7 H7 116.5 . . ?
C8 C7 C6 127.0(7) . . ?
C8 C7 H7 116.5 . . ?
C7 C8 H8 118.4 . . ?
C7 C8 C9 123.2(7) . . ?
C9 C8 H8 118.4 . . ?
C8 C9 H9 120.1 . . ?
N1 C9 C8 119.7(6) . . ?
N1 C9 H9 120.1 . . ?
N2 C10 H10 124.6 . . ?
N3 C10 H10 124.6 . . ?
N3 C10 N2 110.9(6) . . ?
N2 C11 H11 125.3 . . ?
N4 C11 H11 125.3 . . ?
N4 C11 N2 109.3(5) . . ?
N5 C12 Pd1 177.8(6) . . ?
N6 C13 Pd1 174.9(6) . . ?
N7 C14 Pd1 176.1(5) . . ?
N8 C15 Pd1 176.4(6) . . ?
C17 C16 H16 120.2 . . ?
C19 C16 H16 120.2 . . ?
C19 C16 C17 119.5(7) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 119.0(7) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 118.6 . . ?
C17 C18 C21 122.8(7) . . ?
C21 C18 H18 118.6 . . ?
C16 C19 H19 119.5 . . ?
C16 C19 C20 121.0(7) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121.4(7) . . ?
C21 C20 H20 119.3 . . ?
C18 C21 C20 116.2(7) . . ?
C18 C21 C22 120.3(6) . . ?
C20 C21 C22 123.2(7) . . ?
C21 C22 H22 116.8 . . ?
C23 C22 C21 126.5(7) . . ?
C23 C22 H22 116.8 . . ?
C22 C23 H23 118.6 . . ?
C22 C23 C24 122.8(7) . . ?
C24 C23 H23 118.6 . . ?
C23 C24 H24 120.4 . . ?
N9 C24 C23 119.2(7) . . ?
N9 C24 H24 120.4 . . ?
N10 C25 H25 124.3 . . ?
N11 C25 H25 124.3 . . ?
N11 C25 N10 111.4(6) . . ?
N10 C26 H26 125.2 . . ?
N12 C26 H26 125.2 . . ?
N12 C26 N10 109.5(6) . . ?
N4 Fe1 N4 180.0 2_766 . ?
N5 Fe1 N4 90.1(2) 2_766 . ?
N5 Fe1 N4 89.9(2) . . ?
N5 Fe1 N4 90.1(2) . 2_766 ?
N5 Fe1 N4 89.9(2) 2_766 2_766 ?
N5 Fe1 N5 180.0 . 2_766 ?
N6 Fe1 N4 91.1(2) 2_866 . ?
N6 Fe1 N4 88.9(2) 1_455 . ?
N6 Fe1 N4 91.1(2) 1_455 2_766 ?
N6 Fe1 N4 88.9(2) 2_866 2_766 ?
N6 Fe1 N5 90.1(2) 1_455 2_766 ?
N6 Fe1 N5 89.9(2) 1_455 . ?
N6 Fe1 N5 89.9(2) 2_866 2_766 ?
N6 Fe1 N5 90.1(2) 2_866 . ?
N6 Fe1 N6 180.0 2_866 1_455 ?
N7 Fe2 N7 180.0 2_876 1_455 ?
N7 Fe2 N8 92.3(2) 1_455 2_776 ?
N7 Fe2 N8 87.7(2) 2_876 2_776 ?
N7 Fe2 N8 92.3(2) 2_876 . ?
N7 Fe2 N8 87.7(2) 1_455 . ?
N7 Fe2 N12 89.7(2) 2_876 . ?
N7 Fe2 N12 90.3(2) 2_876 2_776 ?
N7 Fe2 N12 89.7(2) 1_455 2_776 ?
N7 Fe2 N12 90.3(2) 1_455 . ?
N8 Fe2 N8 180.0(2) 2_776 . ?
N8 Fe2 N12 90.4(2) 2_776 2_776 ?
N8 Fe2 N12 89.5(2) 2_776 . ?
N8 Fe2 N12 90.4(2) . . ?
N8 Fe2 N12 89.6(2) . 2_776 ?
N12 Fe2 N12 180.00(5) . 2_776 ?
C9 N1 N2 117.0(6) . . ?
C10 N2 C11 105.7(5) . . ?
C10 N2 N1 133.3(6) . . ?
C11 N2 N1 121.0(5) . . ?
C10 N3 N4 107.0(5) . . ?
C11 N4 Fe1 129.6(4) . . ?
C11 N4 N3 107.1(5) . . ?
N3 N4 Fe1 123.2(4) . . ?
C12 N5 Fe1 178.1(6) . . ?
C13 N6 Fe1 177.0(5) . 1_655 ?
C14 N7 Fe2 163.1(5) . 1_655 ?
C15 N8 Fe2 169.5(5) . . ?
C24 N9 N10 117.0(6) . . ?
C25 N10 C26 104.7(6) . . ?
C25 N10 N9 120.9(5) . . ?
C26 N10 N9 134.4(6) . . ?
C25 N11 N12 105.6(5) . . ?
C26 N12 Fe2 125.9(4) . . ?
C26 N12 N11 108.8(5) . . ?
N11 N12 Fe2 125.2(4) . . ?
C13 Pd1 C12 90.7(2) . . ?
C14 Pd1 C12 177.3(2) . . ?
C14 Pd1 C13 90.9(2) . . ?
C15 Pd1 C12 90.9(2) . . ?
C15 Pd1 C13 176.9(2) . . ?
C15 Pd1 C14 87.5(2) . . ?
H28A C28 H28B 118.5 . . ?
H28A C28 H28C 108.3 . . ?
H28B C28 H28C 88.2 . . ?
O4 C28 H28A 105.6 . . ?
O4 C28 H28B 119.2 . . ?
O4 C28 H28C 116.2 . . ?
C28 O4 H4A 126.7 . . ?
C28 C27 H28C 33.7(5) 2_765 2_765 ?
C28 C27 H28C 146.3 2_765 . ?
H28C C27 H28C 180.0 . 2_765 ?
C27 C27 C28 0(10) 2_765 2_765 ?
C27 C27 H28C 0(10) 2_765 2_765 ?
C27 C27 H28C 0.0 2_765 . ?
C27 C27 O5 0(10) 2_765 . ?
C27 C27 O5 0(10) 2_765 2_765 ?
O5 C27 C28 95.7(10) 2_765 2_765 ?
O5 C27 C28 84.3(10) . 2_765 ?
O5 C27 H28C 100.6(12) 2_765 2_765 ?
O5 C27 H28C 79.4 2_765 . ?
O5 C27 H28C 100.6 . . ?
O5 C27 H28C 79.4(12) . 2_765 ?
O5 C27 O5 180.0 2_765 . ?
C27 O5 C27 0.0 2_765 . ?
C27 O5 H5A 108.9 2_765 . ?
C27 O5 H5A 108.9 . . ?
H2A O2 H2B 155.7 . . ?
H1A O1 H1B 144.9 . . ?
H3A O3 H3B 125.0 . . ?
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 1.382(10) . ?
C1 C4 1.392(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(10) . ?
C3 H3 0.9500 . ?
C3 C6 1.388(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.404(10) . ?
C6 C7 1.469(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.309(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.452(9) . ?
C9 H9 0.9500 . ?
C9 N1 1.274(9) . ?
C10 H10 0.9500 . ?
C10 N2 1.343(8) . ?
C10 N3 1.297(9) . ?
C11 H11 0.9500 . ?
C11 N2 1.352(8) . ?
C11 N4 1.320(8) . ?
C12 N5 1.143(9) . ?
C12 Pd1 2.002(6) . ?
C13 N6 1.147(9) . ?
C13 Pd1 1.997(6) . ?
C14 N7 1.137(8) . ?
C14 Pd1 1.989(6) . ?
C15 N8 1.160(9) . ?
C15 Pd1 1.980(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.404(10) . ?
C16 C19 1.366(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.376(11) . ?
C18 H18 0.9500 . ?
C18 C21 1.389(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.370(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.414(10) . ?
C21 C22 1.434(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.353(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.441(10) . ?
C24 H24 0.9500 . ?
C24 N9 1.282(9) . ?
C25 H25 0.9500 . ?
C25 N10 1.359(8) . ?
C25 N11 1.308(9) . ?
C26 H26 0.9500 . ?
C26 N10 1.367(8) . ?
C26 N12 1.297(8) . ?
Fe1 N4 1.967(5) 2_766 ?
Fe1 N4 1.967(5) . ?
Fe1 N5 1.952(6) . ?
Fe1 N5 1.952(6) 2_766 ?
Fe1 N6 1.950(5) 1_455 ?
Fe1 N6 1.950(5) 2_866 ?
Fe2 N7 2.149(6) 1_455 ?
Fe2 N7 2.149(6) 2_876 ?
Fe2 N8 2.159(5) 2_776 ?
Fe2 N8 2.159(5) . ?
Fe2 N12 2.175(5) . ?
Fe2 N12 2.175(5) 2_776 ?
N1 N2 1.401(7) . ?
N3 N4 1.383(7) . ?
N9 N10 1.391(8) . ?
N11 N12 1.387(7) . ?
C28 H28A 0.8536 . ?
C28 H28B 0.8839 . ?
C28 H28C 1.0321 . ?
C28 O4 1.405(13) . ?
O4 H4A 0.7241 . ?
C27 H28C 1.1095 . ?
C27 C27 0.0000 2_765 ?
C27 O5 1.315(16) 2_765 ?
C27 O5 1.315(17) . ?
O5 H5A 0.8401 . ?
O2 H2A 0.6998 . ?
O2 H2B 0.8345 . ?
O1 H1A 0.7452 . ?
O1 H1B 0.7877 . ?
O3 H3A 0.8296 . ?
O3 H3B 0.6954 . ?
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 1.6(11) . . . . ?
C1 C4 C5 C6 1.6(11) . . . . ?
C2 C1 C4 C5 -0.7(11) . . . . ?
C2 C3 C6 C5 -0.7(11) . . . . ?
C2 C3 C6 C7 177.9(6) . . . . ?
C3 C6 C7 C8 11.9(12) . . . . ?
C4 C1 C2 C3 -0.9(11) . . . . ?
C4 C5 C6 C3 -0.9(11) . . . . ?
C4 C5 C6 C7 -179.5(6) . . . . ?
C5 C6 C7 C8 -169.5(7) . . . . ?
C6 C7 C8 C9 -178.1(6) . . . . ?
C7 C8 C9 N1 178.6(7) . . . . ?
C8 C9 N1 N2 -178.5(6) . . . . ?
C9 N1 N2 C10 -1.8(11) . . . . ?
C9 N1 N2 C11 178.5(6) . . . . ?
C10 N3 N4 C11 -0.5(7) . . . . ?
C10 N3 N4 Fe1 -178.4(5) . . . . ?
C16 C17 C18 C21 -2.6(12) . . . . ?
C16 C19 C20 C21 2.0(11) . . . . ?
C17 C16 C19 C20 -1.2(11) . . . . ?
C17 C18 C21 C20 3.3(11) . . . . ?
C17 C18 C21 C22 178.5(7) . . . . ?
C18 C21 C22 C23 -175.2(7) . . . . ?
C19 C16 C17 C18 1.4(11) . . . . ?
C19 C20 C21 C18 -2.9(10) . . . . ?
C19 C20 C21 C22 -178.0(7) . . . . ?
C20 C21 C22 C23 -0.4(12) . . . . ?
C21 C22 C23 C24 179.1(7) . . . . ?
C22 C23 C24 N9 -179.2(7) . . . . ?
C23 C24 N9 N10 -179.3(6) . . . . ?
C24 N9 N10 C25 -171.2(6) . . . . ?
C24 N9 N10 C26 9.9(11) . . . . ?
C25 N11 N12 C26 -1.6(7) . . . . ?
C25 N11 N12 Fe2 175.3(4) . . . . ?
N2 C10 N3 N4 0.8(8) . . . . ?
N2 C11 N4 Fe1 177.7(4) . . . . ?
N2 C11 N4 N3 0.1(7) . . . . ?
N3 C10 N2 C11 -0.8(8) . . . . ?
N3 C10 N2 N1 179.6(6) . . . . ?
N4 C11 N2 C10 0.4(7) . . . . ?
N4 C11 N2 N1 -179.9(5) . . . . ?
N10 C25 N11 N12 1.3(8) . . . . ?
N10 C26 N12 Fe2 -175.5(4) . . . . ?
N10 C26 N12 N11 1.4(8) . . . . ?
N11 C25 N10 C26 -0.5(8) . . . . ?
N11 C25 N10 N9 -179.7(6) . . . . ?
N12 C26 N10 C25 -0.6(8) . . . . ?
N12 C26 N10 N9 178.4(7) . . . . ?
C28 C27 O5 C27 0(100) 2_765 . . 2_765 ?
