#------------------------------------------------------------------------------
#$Date: 2020-09-23 04:13:24 +0300 (Wed, 23 Sep 2020) $
#$Revision: 256637 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/91/1559165.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_1559165
loop_
_publ_author_name
'Turo-Cortés, Rubén'
'Bartual-Murgui, Carlos'
'Castells-Gil, Javier'
'Muñoz, Carmen'
'Martí-Gastaldo, Carlos'
'Real Cabezos, José Antonio A'
_publ_section_title
;
 Reversible guest-induced gate-opening with multiplex spin crossover
 responses in two-dimensional Hofmann Clathrates
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC04246C
_journal_year                    2020
_chemical_formula_moiety         'C12 H10 Fe N10 Pd, 0.5(C H4 O)'
_chemical_formula_sum            'C12.5 H12 Fe N10 O0.5 Pd'
_chemical_formula_weight         472.57
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-09-17 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.0184(12)
_cell_length_b                   32.5156(18)
_cell_length_c                   7.3514(4)
_cell_measurement_reflns_used    911
_cell_measurement_temperature    260.0(2)
_cell_measurement_theta_max      26.7370
_cell_measurement_theta_min      3.9600
_cell_volume                     3589.9(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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_environment      N~2~
_diffrn_ambient_temperature      260.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00 -62.00   1.00   30.00    --  -14.81-178.00  60.00   26
  2  ω    -57.00  57.00   1.00   30.00    --  -14.81  19.00-180.00  114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0162461000
_diffrn_orient_matrix_UB_12      0.0133803000
_diffrn_orient_matrix_UB_13      0.0685554000
_diffrn_orient_matrix_UB_21      -0.0422743000
_diffrn_orient_matrix_UB_22      0.0003913000
_diffrn_orient_matrix_UB_23      -0.0430863000
_diffrn_orient_matrix_UB_31      -0.0135657000
_diffrn_orient_matrix_UB_32      -0.0172113000
_diffrn_orient_matrix_UB_33      0.0523726000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0845
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.835
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9664
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.982
_diffrn_reflns_theta_min         3.300
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.830
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_description       plate
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.012
_refine_diff_density_min         -1.507
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         3897
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1491
_refine_ls_R_factor_gt           0.0816
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0848P)²+25.2612P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2037
_refine_ls_wR_factor_ref         0.2498
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1884
_reflns_number_total             3897
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc04246c2.cif
_cod_data_source_block           rt312_nh2pympdmeoh_260k
_cod_original_formula_sum        'C12.50 H12 Fe N10 O0.50 Pd'
_cod_database_code               1559165
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C11 H10 N O'
_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   0.947
_shelx_estimated_absorpt_t_min   0.810
_reflns_odcompleteness_completeness 99.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H3A,H3B} of N3
 At 1.5 times of:
  All C(H,H,H) groups, {H11A,H11B} of N11, {H14A,H14B} of N14, {H8A,H8B} of
  N8, All O(H) groups
2. Restrained distances
 O1-C21
 1.4 with sigma of 0.02
 N14-H14A_$1
 0.9 with sigma of 0.0001
 H14B_$1-N14
 0.9 with sigma of 0.0001
 N8-H8B
 0.9 with sigma of 0.0001
 N8-H8A
 0.9 with sigma of 0.0001
 H14B_$1-H14A_$1
 1.5 with sigma of 0.0001
 H14A-O2_$2
 2.2 with sigma of 0.0001
 N11_$1-H11A_$1
 0.9 with sigma of 0.0001
 H11A_$1-H11B_$1
 1.5 with sigma of 0.0001
 N11_$1-H11B_$1
 0.9 with sigma of 0.0001
 H8A-H8B
 1.5 with sigma of 0.0001
3. Uiso/Uaniso restraints and constraints
Uanis(N11) = Uanis(C12) = Uanis(C13) = Uanis(N10) = Uanis(C14) = Uanis(N9) =
Uanis(C11)
Uanis(N8) = Uanis(C8) = Uanis(C9) = Uanis(N7) = Uanis(C10) = Uanis(N6) =
Uanis(C7)
Uanis(N14) = Uanis(C16) = Uanis(C15) = Uanis(N12) = Uanis(C18) = Uanis(N13) =
Uanis(C17)
Uanis(N1) = Uanis(C4) = Uanis(N2) = Uanis(C3) = Uanis(C2) = Uanis(C1) =
Uanis(N3)
4. Others
 Fixed Sof: H8B(0.5) H11B(0.5) H14A(0.5) O2(0.25) H2(0.25) C22(0.25)
 H22A(0.25) H22B(0.25) H22C(0.25) O1(0.25) H1A(0.25) C21(0.25) H21A(0.25)
 H21B(0.25) H21C(0.25)
 Fixed X: O2(0.496119) C22(0.484519) O1(1.01363)
 Fixed Y: O2(0.7643) C22(0.762381) O1(0.484839)
 Fixed Z: O2(1.25) C22(1.05867) O1(1.25)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C7(H7), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18)
5.b X=CH2 refined with riding coordinates:
 N3(H3A,H3B)
5.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C21(H21A,H21B,H21C)
5.d Idealised tetrahedral OH refined as rotating group:
 O2(H2), O1(H1A)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.212
_oxdiff_exptl_absorpt_empirical_full_min 0.853
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, 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 0.50601(7) 0.63272(3) 0.750000 0.0156(4) Uani 1 2 d S T P . .
Pd2 Pd 0.00788(6) 0.61627(3) -0.250000 0.0146(4) Uani 1 2 d S T P . .
Fe1 Fe 0.75721(13) 0.62579(6) 1.250000 0.0146(5) Uani 1 2 d S T P . .
Fe2 Fe 0.25661(13) 0.62264(6) 0.250000 0.0157(5) Uani 1 2 d S T P . .
N1 N 0.7478(9) 0.5579(4) 1.250000 0.0495(19) Uani 1 2 d S T P . .
N2 N 0.8303(9) 0.4944(4) 1.250000 0.0495(19) Uani 1 2 d S T P . .
N3 N 0.5980(9) 0.4736(4) 1.250000 0.0495(19) Uani 1 2 d S T P . .
H3A H 0.598126 0.447136 1.250000 0.059 Uiso 1 2 calc R U P . .
H3B H 0.548296 0.486746 1.250000 0.059 Uiso 1 2 calc R U P . .
N4 N 0.6556(6) 0.6278(3) 1.0447(14) 0.029(2) Uani 1 1 d . . . . .
N5 N 0.3572(6) 0.6318(3) 0.4543(14) 0.026(2) Uani 1 1 d . . . . .
N6 N 0.2947(10) 0.5567(4) 0.250000 0.0455(17) Uani 1 2 d S T P . .
N7 N 0.4086(10) 0.5065(4) 0.250000 0.0455(17) Uani 1 2 d S T P . .
N8 N 0.1979(2) 0.45679(7) 0.250000 0.0455(17) Uani 1 2 d DS T P . .
H8A H 0.2065(3) 0.42940(7) 0.250000 0.068 Uiso 1 2 d DS U P . .
H8B H 0.1529(2) 0.46465(11) 0.3228(6) 0.068 Uiso 0.5 1 d D U P . .
N9 N 0.7630(10) 0.6941(4) 1.250000 0.052(2) Uani 1 2 d S T P . .
N10 N 0.6805(10) 0.7565(4) 1.250000 0.052(2) Uani 1 2 d S T P . .
N11 N 0.9138(5) 0.77719(6) 1.250000 0.052(2) Uani 1 2 d S T P . .
H11A H 0.9097(7) 0.80480(7) 1.250000 0.078 Uiso 1 2 d S U P . .
H11B H 0.9342(5) 0.76704(11) 1.1440(4) 0.078 Uiso 0.5 1 d . U P . .
N12 N 0.2135(11) 0.6883(4) 0.250000 0.054(2) Uani 1 2 d S T P . .
N13 N 0.0965(10) 0.7368(4) 0.250000 0.054(2) Uani 1 2 d S T P . .
N14 N 0.30975(18) 0.78857(7) 0.250000 0.054(2) Uani 1 2 d DS T P . .
H14A H 0.36212(10) 0.78809(12) 0.3095(5) 0.081 Uiso 0.5 1 d D U P . .
H14B H 0.2841(2) 0.81359(9) 0.250000 0.081 Uiso 1 2 d S U P . .
N15 N 0.1583(6) 0.6113(3) 0.0444(14) 0.030(2) Uani 1 1 d . . . . .
N16 N -0.1399(6) 0.6231(3) -0.5452(13) 0.027(2) Uani 1 1 d . . . . .
C1 C 0.6730(12) 0.5368(5) 1.250000 0.0495(19) Uani 1 2 d S T P . .
H1 H 0.619017 0.550816 1.250000 0.059 Uiso 1 2 calc R U P . .
C2 C 0.6726(12) 0.4936(5) 1.250000 0.0495(19) Uani 1 2 d S T P . .
C3 C 0.7553(11) 0.4745(5) 1.250000 0.0495(19) Uani 1 2 d S T P . .
H3 H 0.757045 0.445954 1.250000 0.059 Uiso 1 2 calc R U P . .
C4 C 0.8240(12) 0.5350(5) 1.250000 0.0495(19) Uani 1 2 d S T P . .
H4 H 0.877308 0.549583 1.250000 0.059 Uiso 1 2 calc R U P . .
C5 C 0.6018(7) 0.6305(3) 0.9400(16) 0.020(3) Uani 1 1 d . . . . .
C6 C 0.4123(7) 0.6327(3) 0.5590(17) 0.023(3) Uani 1 1 d . . . . .
C7 C 0.2324(12) 0.5274(5) 0.250000 0.0455(17) Uani 1 2 d S T P . .
H7 H 0.172389 0.534332 0.250000 0.055 Uiso 1 2 calc R U P . .
C8 C 0.2584(12) 0.4862(5) 0.250000 0.0455(17) Uani 1 2 d S T P . .
C9 C 0.3514(12) 0.4785(5) 0.250000 0.0455(17) Uani 1 2 d S T P . .
H9 H 0.370859 0.451376 0.250000 0.055 Uiso 1 2 calc R U P . .
C10 C 0.3794(12) 0.5455(5) 0.250000 0.0455(17) Uani 1 2 d S T P . .
H10 H 0.422042 0.566252 0.250000 0.055 Uiso 1 2 calc R U P . .
C11 C 0.8373(13) 0.7142(5) 1.250000 0.052(2) Uani 1 2 d S T P . .
H11 H 0.891179 0.700078 1.250000 0.063 Uiso 1 2 calc R U P . .
C12 C 0.8364(13) 0.7581(5) 1.250000 0.052(2) Uani 1 2 d S T P . .
C13 C 0.7564(12) 0.7761(5) 1.250000 0.052(2) Uani 1 2 d S T P . .
H13 H 0.754601 0.804653 1.250000 0.063 Uiso 1 2 calc R U P . .
C14 C 0.6863(13) 0.7149(5) 1.250000 0.052(2) Uani 1 2 d S T P . .
H14 H 0.633603 0.699885 1.250000 0.063 Uiso 1 2 calc R U P . .
C15 C 0.2744(13) 0.7184(5) 0.250000 0.054(2) Uani 1 2 d S T P . .
H15 H 0.334773 0.711964 0.250000 0.065 Uiso 1 2 calc R U P . .
C16 C 0.2476(12) 0.7590(5) 0.250000 0.054(2) Uani 1 2 d S T P . .
C17 C 0.1577(13) 0.7658(5) 0.250000 0.054(2) Uani 1 2 d S T P . .
H17 H 0.138343 0.792961 0.250000 0.065 Uiso 1 2 calc R U P . .
C18 C 0.1291(13) 0.6988(5) 0.250000 0.054(2) Uani 1 2 d S T P . .
H18 H 0.087881 0.677500 0.250000 0.065 Uiso 1 2 calc R U P . .
C19 C 0.1020(7) 0.6135(3) -0.0596(16) 0.023(3) Uani 1 1 d . . . . .
C20 C -0.0841(7) 0.6209(3) -0.4378(15) 0.019(2) Uani 1 1 d . . . . .
O2 O 0.496119 0.764300 1.250000 0.082(11) Uiso 0.25 1 d S . P A -1
H2 H 0.492002 0.788255 1.283841 0.123 Uiso 0.25 1 calc R U P A -1
C22 C 0.484519 0.762381 1.058670 0.048(15) Uiso 0.25 1 d . . P A -1
H22A H 0.529569 0.778624 1.000178 0.071 Uiso 0.25 1 calc R U P A -1
H22B H 0.426783 0.772882 1.027314 0.071 Uiso 0.25 1 calc R U P A -1
H22C H 0.489356 0.734337 1.019047 0.071 Uiso 0.25 1 calc R U P A -1
O1 O 1.013630 0.484839 1.250000 0.090(11) Uiso 0.25 1 d DS . P B -1
H1A H 0.997818 0.461913 1.283404 0.135 Uiso 0.25 1 calc R U P B -1
C21 C 1.011(4) 0.4868(14) 1.063(3) 0.040(13) Uiso 0.25 1 d D . P B -1
H21A H 1.066170 0.476834 1.014465 0.060 Uiso 0.25 1 calc R U P B -1
H21B H 1.002155 0.514824 1.026140 0.060 Uiso 0.25 1 calc R U P B -1
H21C H 0.962807 0.470195 1.019183 0.060 Uiso 0.25 1 calc R U P B -1
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
C5 Pd1 C5 88.2(6) 6_557 . ?
C6 Pd1 C5 177.8(4) 6_557 6_557 ?
C6 Pd1 C5 90.9(5) . 6_557 ?
C6 Pd1 C5 90.9(5) 6_557 . ?
C6 Pd1 C5 177.8(4) . . ?
C6 Pd1 C6 89.9(6) 6_557 . ?
C19 Pd2 C19 89.4(6) 6 . ?
C20 Pd2 C19 178.1(4) . . ?
C20 Pd2 C19 90.5(5) . 6 ?
C20 Pd2 C19 90.5(5) 6 . ?
C20 Pd2 C19 178.1(4) 6 6 ?
C20 Pd2 C20 89.6(6) 6 . ?
N1 Fe1 N9 178.6(6) . . ?
N4 Fe1 N1 89.1(4) 6_558 . ?
N4 Fe1 N1 89.1(4) . . ?
N4 Fe1 N4 89.3(5) 6_558 . ?
N4 Fe1 N9 89.9(4) . . ?
N4 Fe1 N9 89.9(4) 6_558 . ?
N4 Fe1 N16 179.3(4) 6_558 6_656 ?
N4 Fe1 N16 91.1(3) . 6_656 ?
N4 Fe1 N16 91.1(3) 6_558 1_657 ?
N4 Fe1 N16 179.3(4) . 1_657 ?
N16 Fe1 N1 90.3(4) 1_657 . ?
N16 Fe1 N1 90.3(4) 6_656 . ?
N16 Fe1 N9 90.7(4) 1_657 . ?
N16 Fe1 N9 90.7(4) 6_656 . ?
N16 Fe1 N16 88.5(5) 1_657 6_656 ?
N5 Fe2 N5 88.6(5) . 6_556 ?
N5 Fe2 N6 87.3(4) 6_556 . ?
N5 Fe2 N6 87.3(4) . . ?
N5 Fe2 N12 94.0(4) 6_556 . ?
N5 Fe2 N12 94.0(4) . . ?
N6 Fe2 N12 178.1(6) . . ?
N15 Fe2 N5 90.9(3) . 6_556 ?
N15 Fe2 N5 177.9(4) 6_556 6_556 ?
N15 Fe2 N5 90.9(3) 6_556 . ?
N15 Fe2 N5 177.9(4) . . ?
N15 Fe2 N6 90.7(4) . . ?
N15 Fe2 N6 90.7(4) 6_556 . ?
N15 Fe2 N12 88.0(4) 6_556 . ?
N15 Fe2 N12 88.0(4) . . ?
N15 Fe2 N15 89.6(5) . 6_556 ?
C1 N1 Fe1 125.0(12) . . ?
C1 N1 C4 115.6(14) . . ?
C4 N1 Fe1 119.3(11) . . ?
C3 N2 C4 115.7(15) . . ?
H3A N3 H3B 120.0 . . ?
C2 N3 H3A 120.0 . . ?
C2 N3 H3B 120.0 . . ?
C5 N4 Fe1 176.9(9) . . ?
C6 N5 Fe2 173.2(9) . . ?
C7 N6 Fe2 120.6(12) . . ?
C10 N6 Fe2 121.0(12) . . ?
C10 N6 C7 118.4(15) . . ?
C9 N7 C10 117.6(17) . . ?
H8A N8 H8B 112.891(18) . 6_556 ?
H8A N8 H8B 112.885(18) . . ?
H8B N8 H8B 73.0(7) . 6_556 ?
C8 N8 H8A 128.2(9) . . ?
C8 N8 H8B 108.2(7) . . ?
C8 N8 H8B 108.2(7) . 6_556 ?
C11 N9 Fe1 122.6(12) . . ?
C11 N9 C14 119.4(15) . . ?
C14 N9 Fe1 118.1(12) . . ?
C13 N10 C14 115.5(16) . . ?
H11A N11 H11B 112.878(19) . 6_558 ?
H11A N11 H11B 112.885(19) . . ?
H11B N11 H11B 120.0(8) . 6_558 ?
C12 N11 H11A 114.1(11) . . ?
C12 N11 H11B 97.3(6) . . ?
C12 N11 H11B 97.3(6) . 6_558 ?
C15 N12 Fe2 120.1(13) . . ?
C18 N12 Fe2 122.0(12) . . ?
C18 N12 C15 117.8(16) . . ?
C17 N13 C18 114.1(17) . . ?
H14A N14 H14A 58.1(5) . 6_556 ?
H14A N14 H14B 112.886(18) . . ?
H14B N14 H14A 112.886(19) . 6_556 ?
C16 N14 H14A 126.6(7) . . ?
C16 N14 H14A 126.6(7) . 6_556 ?
C16 N14 H14B 110.5(8) . . ?
C19 N15 Fe2 166.0(9) . . ?
C20 N16 Fe1 178.4(10) . 1_453 ?
N1 C1 H1 119.2 . . ?
N1 C1 C2 121.6(16) . . ?
C2 C1 H1 119.2 . . ?
N3 C2 C1 120.4(16) . . ?
N3 C2 C3 123.3(16) . . ?
C3 C2 C1 116.3(16) . . ?
N2 C3 C2 123.7(16) . . ?
N2 C3 H3 118.2 . . ?
C2 C3 H3 118.2 . . ?
N1 C4 H4 116.5 . . ?
N2 C4 N1 127.1(16) . . ?
N2 C4 H4 116.5 . . ?
N4 C5 Pd1 177.4(10) . . ?
N5 C6 Pd1 177.5(10) . . ?
N6 C7 H7 120.3 . . ?
N6 C7 C8 119.4(17) . . ?
C8 C7 H7 120.3 . . ?
N8 C8 C7 120.3(16) . . ?
N8 C8 C9 123.4(15) . . ?
C7 C8 C9 116.3(16) . . ?
N7 C9 C8 123.2(17) . . ?
N7 C9 H9 118.4 . . ?
C8 C9 H9 118.4 . . ?
N6 C10 N7 125.1(17) . . ?
N6 C10 H10 117.5 . . ?
N7 C10 H10 117.5 . . ?
N9 C11 H11 120.1 . . ?
N9 C11 C12 119.7(17) . . ?
C12 C11 H11 120.1 . . ?
N11 C12 C11 117.5(16) . . ?
N11 C12 C13 126.0(16) . . ?
C13 C12 C11 116.5(18) . . ?
N10 C13 C12 124.9(18) . . ?
N10 C13 H13 117.6 . . ?
C12 C13 H13 117.6 . . ?
N9 C14 N10 124.0(17) . . ?
N9 C14 H14 118.0 . . ?
N10 C14 H14 118.0 . . ?
N12 C15 H15 120.0 . . ?
N12 C15 C16 120.0(18) . . ?
C16 C15 H15 120.0 . . ?
N14 C16 C15 118.8(16) . . ?
N14 C16 C17 124.8(15) . . ?
C17 C16 C15 116.3(17) . . ?
N13 C17 C16 124.9(18) . . ?
N13 C17 H17 117.5 . . ?
C16 C17 H17 117.5 . . ?
N12 C18 N13 126.8(18) . . ?
N12 C18 H18 116.6 . . ?
N13 C18 H18 116.6 . . ?
N15 C19 Pd2 177.2(10) . . ?
N16 C20 Pd2 178.1(10) . . ?
C22 O2 H2 109.5 . . ?
O2 C22 H22A 109.5 . . ?
O2 C22 H22B 109.5 . . ?
O2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 O1 H1A 109.5 . . ?
O1 C21 H21A 109.5 . . ?
O1 C21 H21B 109.5 . . ?
O1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
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 C5 2.007(11) 6_557 ?
Pd1 C5 2.007(11) . ?
Pd1 C6 1.989(12) . ?
Pd1 C6 1.989(12) 6_557 ?
Pd2 C19 1.991(12) . ?
Pd2 C19 1.991(12) 6 ?
Pd2 C20 1.959(11) . ?
Pd2 C20 1.959(11) 6 ?
Fe1 N1 2.213(13) . ?
Fe1 N4 2.147(10) 6_558 ?
Fe1 N4 2.147(10) . ?
Fe1 N9 2.224(14) . ?
Fe1 N16 2.159(10) 6_656 ?
Fe1 N16 2.159(10) 1_657 ?
Fe2 N5 2.151(10) 6_556 ?
Fe2 N5 2.151(10) . ?
Fe2 N6 2.219(14) . ?
Fe2 N12 2.229(14) . ?
Fe2 N15 2.145(10) 6_556 ?
Fe2 N15 2.145(10) . ?
N1 C1 1.317(19) . ?
N1 C4 1.363(19) . ?
N2 C3 1.30(2) . ?
N2 C4 1.33(2) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N3 C2 1.30(2) . ?
N4 C5 1.120(13) . ?
N5 C6 1.130(14) . ?
N6 C7 1.34(2) . ?
N6 C10 1.32(2) . ?
N7 C9 1.25(2) . ?
N7 C10 1.34(2) . ?
N8 H8A 0.90000(11) . ?
N8 H8B 0.90000(11) . ?
N8 H8B 0.89997(11) 6_556 ?
N8 C8 1.318(18) . ?
N9 C11 1.29(2) . ?
N9 C14 1.34(2) . ?
N10 C13 1.31(2) . ?
N10 C14 1.35(2) . ?
N11 H11A 0.90000(12) . ?
N11 H11B 0.89995(11) 6_558 ?
N11 H11B 0.90000(11) . ?
N11 C12 1.318(19) . ?
N12 C15 1.34(2) . ?
N12 C18 1.31(2) . ?
N13 C17 1.32(2) . ?
N13 C18 1.33(2) . ?
N14 H14A 0.90000(13) . ?
N14 H14A 0.90000(13) 6_556 ?
N14 H14B 0.90000(12) . ?
N14 C16 1.341(18) . ?
N15 C19 1.142(13) . ?
N16 C20 1.154(13) . ?
C1 H1 0.9300 . ?
C1 C2 1.40(2) . ?
C2 C3 1.39(2) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.39(2) . ?
C8 C9 1.42(2) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.43(2) . ?
C12 C13 1.34(2) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.38(2) . ?
C16 C17 1.37(2) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
O2 H2 0.8200 . ?
O2 C22 1.41867(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
O1 H1A 0.8200 . ?
O1 C21 1.374(19) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
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 N1 C1 C2 180.0 . . . . ?
Fe1 N1 C4 N2 180.0 . . . . ?
Fe1 N9 C11 C12 180.0 . . . . ?
Fe1 N9 C14 N10 180.0 . . . . ?
Fe2 N6 C7 C8 180.0 . . . . ?
Fe2 N6 C10 N7 180.0 . . . . ?
Fe2 N12 C15 C16 180.0 . . . . ?
Fe2 N12 C18 N13 180.0 . . . . ?
N1 C1 C2 N3 180.0 . . . . ?
N1 C1 C2 C3 0.0 . . . . ?
N3 C2 C3 N2 180.0 . . . . ?
N6 C7 C8 N8 180.0 . . . . ?
N6 C7 C8 C9 0.0 . . . . ?
N8 C8 C9 N7 180.0 . . . . ?
N9 C11 C12 N11 180.0 . . . . ?
N9 C11 C12 C13 0.0 . . . . ?
N11 C12 C13 N10 180.0 . . . . ?
N12 C15 C16 N14 180.0 . . . . ?
N12 C15 C16 C17 0.0 . . . . ?
N14 C16 C17 N13 180.0 . . . . ?
C1 N1 C4 N2 0.0 . . . . ?
C1 C2 C3 N2 0.0 . . . . ?
C3 N2 C4 N1 0.0 . . . . ?
C4 N1 C1 C2 0.0 . . . . ?
C4 N2 C3 C2 0.0 . . . . ?
C7 N6 C10 N7 0.0 . . . . ?
C7 C8 C9 N7 0.0 . . . . ?
C9 N7 C10 N6 0.0 . . . . ?
C10 N6 C7 C8 0.0 . . . . ?
C10 N7 C9 C8 0.0 . . . . ?
C11 N9 C14 N10 0.0 . . . . ?
C11 C12 C13 N10 0.0 . . . . ?
C13 N10 C14 N9 0.0 . . . . ?
C14 N9 C11 C12 0.0 . . . . ?
C14 N10 C13 C12 0.0 . . . . ?
C15 N12 C18 N13 0.0 . . . . ?
C15 C16 C17 N13 0.0 . . . . ?
C17 N13 C18 N12 0.0 . . . . ?
C18 N12 C15 C16 0.0 . . . . ?
C18 N13 C17 C16 0.0 . . . . ?
