#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:58:28 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267097 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/96/1559645.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_1559645
loop_
_publ_author_name
'Jornet-Mollá, Verónica'
'Giménez-Saiz, Carlos'
'Cañadillas-Delgado, Laura'
'Yufit, Dmitry S.'
'Howard, Judith A. K.'
'Romero, Francisco M.'
_publ_section_title
;
 Interplay between spin crossover and proton migration along short strong
 hydrogen bonds.
;
_journal_issue                   3
_journal_name_full               'Chemical science'
_journal_page_first              1038
_journal_page_last               1053
_journal_paper_doi               10.1039/d0sc04918b
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety
'C22 H18 Fe N10 2+, C12 H9 N2 O6 1-, C6 H4 N O3 1-, 5(H2 O)'
_chemical_formula_sum            'C40 H41 Fe N13 O14'
_chemical_formula_weight         983.71
_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     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-02-18 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                103.019(8)
_cell_angle_beta                 94.103(8)
_cell_angle_gamma                111.280(7)
_cell_formula_units_Z            2
_cell_length_a                   9.9614(18)
_cell_length_b                   13.577(3)
_cell_length_c                   17.271(3)
_cell_measurement_reflns_used    3840
_cell_measurement_temperature    50(1)
_cell_measurement_theta_max      21.45
_cell_measurement_theta_min      2.24
_cell_volume                     2090.2(7)
_computing_cell_refinement
;
'APEX3 v2017.3-0 (Bruker AXS)'
SAINT Version 8.32B (Bruker AXS Inc., 2013) 
;
_computing_data_collection
;
'APEX3 v2017.3-0 (Bruker AXS)'
;
_computing_data_reduction
;
APEX3 Version 2017.3 (Bruker AXS Inc.) 
SAINT Version 8.32B (Bruker AXS Inc., 2013) 
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      He
_diffrn_ambient_temperature      50(1)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_device_type
;
Bruker SMART X2S benchtop crystallographic system
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.1035
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.878
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38146
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.308
_diffrn_reflns_theta_min         2.202
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.448
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.6331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_description       cube
_exptl_crystal_F_000             1020
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: MeOH/H2O'
_exptl_crystal_size_max          0.494
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.127
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         15330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0482
_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)+(0.0485P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1156
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9930
_reflns_number_total             15330
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc04918b2.cif
_cod_data_source_block           Fe_bpp_Noxid_NHoxid_PIHSrel_50K
_cod_depositor_comments
;Adding full bibliography for 1559642--1559653.cif.

 Adding full bibliography for 1559642--1559653.cif.
;
_cod_original_cell_volume        2090.1(7)
_cod_database_code               1559645
_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.
;
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
Fe1 Fe 0.91980(2) 0.45548(2) 0.22949(2) 0.00788(6) Uani 1 1 d . . . . .
C1 C 0.8971(2) 0.57185(18) 0.47899(12) 0.0299(5) Uani 1 1 d . . . . .
H1 H 0.856066 0.572050 0.525683 0.036 Uiso 1 1 calc R U . . .
C2 C 1.0332(2) 0.64263(16) 0.47314(11) 0.0243(4) Uani 1 1 d . . . . .
H2 H 1.101863 0.699885 0.513814 0.029 Uiso 1 1 calc R U . . .
C3 C 1.0449(2) 0.60870(14) 0.39148(10) 0.0167(4) Uani 1 1 d . . . . .
C4 C 1.16179(19) 0.64179(14) 0.34404(10) 0.0147(3) Uani 1 1 d . . . . .
C5 C 1.3017(2) 0.72112(14) 0.37304(11) 0.0166(3) Uani 1 1 d . . . . .
H5 H 1.328674 0.761910 0.426773 0.020 Uiso 1 1 calc R U . . .
C6 C 1.4009(2) 0.73820(14) 0.31963(11) 0.0187(4) Uani 1 1 d . . . . .
H6 H 1.495133 0.791557 0.337327 0.022 Uiso 1 1 calc R U . . .
C7 C 1.3587(2) 0.67537(14) 0.23994(11) 0.0196(4) Uani 1 1 d . . . . .
H7 H 1.424389 0.685690 0.203949 0.024 Uiso 1 1 calc R U . . .
C8 C 1.21775(19) 0.59726(14) 0.21483(10) 0.0164(4) Uani 1 1 d . . . . .
C9 C 1.1552(2) 0.52228(15) 0.13468(10) 0.0195(4) Uani 1 1 d . . . . .
C10 C 1.2069(3) 0.50805(19) 0.06107(11) 0.0334(6) Uani 1 1 d . . . . .
H10 H 1.297954 0.548351 0.050402 0.040 Uiso 1 1 calc R U . . .
C11 C 1.0945(3) 0.4222(2) 0.00857(11) 0.0408(7) Uani 1 1 d . . . . .
H11 H 1.094664 0.392884 -0.045543 0.049 Uiso 1 1 calc R U . . .
N1 N 0.83350(19) 0.50224(15) 0.40569(11) 0.0259(4) Uani 1 1 d . . . . .
H1N H 0.747(3) 0.4416(18) 0.3909(13) 0.039 Uiso 1 1 d . U . . .
N2 N 0.92221(16) 0.52300(12) 0.35067(9) 0.0188(3) Uani 1 1 d . . . . .
N3 N 1.12031(16) 0.58081(12) 0.26677(8) 0.0146(3) Uani 1 1 d . . . . .
N4 N 1.01773(17) 0.44780(12) 0.12633(8) 0.0182(3) Uani 1 1 d . . . . .
N5 N 0.9831(2) 0.38735(15) 0.04897(9) 0.0297(4) Uani 1 1 d . . . . .
H5N H 0.894(3) 0.3366(19) 0.0268(14) 0.045 Uiso 1 1 d . U . . .
C12 C 1.0284(2) 0.21578(16) 0.31576(10) 0.0209(4) Uani 1 1 d . . . . .
H12 H 1.081919 0.189916 0.346302 0.025 Uiso 1 1 calc R U . . .
C13 C 0.89224(19) 0.15636(14) 0.27129(10) 0.0163(3) Uani 1 1 d . . . . .
H13 H 0.834269 0.082960 0.265367 0.020 Uiso 1 1 calc R U . . .
C14 C 0.85902(17) 0.22986(12) 0.23665(9) 0.0092(3) Uani 1 1 d . . . . .
C15 C 0.73083(17) 0.21980(12) 0.18360(9) 0.0090(3) Uani 1 1 d . . . . .
C16 C 0.61696(17) 0.12325(13) 0.14063(9) 0.0110(3) Uani 1 1 d . . . . .
H16 H 0.615843 0.055518 0.143893 0.013 Uiso 1 1 calc R U . . .
C17 C 0.50424(17) 0.12999(13) 0.09246(9) 0.0113(3) Uani 1 1 d . . . . .
H17 H 0.426316 0.066336 0.063212 0.014 Uiso 1 1 calc R U . . .
C18 C 0.50828(17) 0.23205(12) 0.08812(9) 0.0105(3) Uani 1 1 d . . . . .
H18 H 0.433198 0.237654 0.056498 0.013 Uiso 1 1 calc R U . . .
C19 C 0.62676(17) 0.32535(12) 0.13198(9) 0.0090(3) Uani 1 1 d . . . . .
C20 C 0.65097(17) 0.43907(12) 0.13477(9) 0.0097(3) Uani 1 1 d . . . . .
C21 C 0.5672(2) 0.48723(14) 0.10155(10) 0.0175(4) Uani 1 1 d . . . . .
H21 H 0.476575 0.452157 0.068110 0.021 Uiso 1 1 calc R U . . .
C22 C 0.6489(2) 0.59818(15) 0.12942(11) 0.0235(4) Uani 1 1 d . . . . .
H22 H 0.622962 0.653500 0.118403 0.028 Uiso 1 1 calc R U . . .
N6 N 1.07148(16) 0.31809(13) 0.30768(8) 0.0172(3) Uani 1 1 d . . . . .
H6N H 1.146(2) 0.3651(17) 0.3239(12) 0.026 Uiso 1 1 d . U . . .
N7 N 0.96894(14) 0.32904(11) 0.25895(7) 0.0107(3) Uani 1 1 d . . . . .
N8 N 0.73587(14) 0.31892(10) 0.17845(7) 0.0083(3) Uani 1 1 d . . . . .
N9 N 0.77661(16) 0.51583(10) 0.17976(8) 0.0131(3) Uani 1 1 d . . . . .
N10 N 0.77218(19) 0.61251(11) 0.17517(9) 0.0210(4) Uani 1 1 d . . . . .
H10N H 0.846(2) 0.6746(17) 0.2048(12) 0.032 Uiso 1 1 d . U . . .
O4 O 0.34714(12) 0.48218(9) 0.37842(7) 0.0141(2) Uani 1 1 d . . . . .
O1 O 0.31486(12) 0.33209(9) 0.19221(7) 0.0133(2) Uani 1 1 d . . . . .
H1O H 0.408(2) 0.4024(15) 0.2403(11) 0.020 Uiso 1 1 d . U . . .
O6 O 0.90890(12) 0.90079(9) 0.55803(6) 0.0131(2) Uani 1 1 d . . . . .
O3 O -0.24430(12) -0.08456(9) 0.03128(7) 0.0162(3) Uani 1 1 d . . . . .
O7 O 1.09199(13) 0.78765(10) 0.16440(7) 0.0179(3) Uani 1 1 d . . . . .
O5 O 0.50359(13) 0.48698(9) 0.29000(7) 0.0156(2) Uani 1 1 d . . . . .
O8 O 0.97863(13) 0.80237(9) 0.27084(7) 0.0171(3) Uani 1 1 d . . . . .
O9 O 1.61521(13) 1.13738(10) 0.43110(7) 0.0175(3) Uani 1 1 d . . . . .
O2 O 0.34955(13) 0.21539(9) 0.25831(7) 0.0157(2) Uani 1 1 d . . . . .
N12 N 0.80468(14) 0.81338(10) 0.51022(8) 0.0104(3) Uani 1 1 d . . . . .
N11 N -0.11709(15) -0.01005(11) 0.06920(8) 0.0122(3) Uani 1 1 d . . . . .
N13 N 1.49215(15) 1.06036(12) 0.38608(8) 0.0147(3) Uani 1 1 d . . . . .
C23 C 0.28275(17) 0.23771(13) 0.20588(9) 0.0115(3) Uani 1 1 d . . . . .
C26 C 0.05686(17) 0.17379(13) 0.10187(9) 0.0105(3) Uani 1 1 d . . . . .
H26 H 0.085672 0.244302 0.095382 0.013 Uiso 1 1 calc R U . . .
C29 C 0.46669(18) 0.52296(13) 0.35673(9) 0.0112(3) Uani 1 1 d . . . . .
C24 C 0.14744(17) 0.14974(13) 0.15314(9) 0.0103(3) Uani 1 1 d . . . . .
C31 C 0.57593(17) 0.66300(13) 0.49111(9) 0.0109(3) Uani 1 1 d . . . . .
H31 H 0.495209 0.625340 0.512030 0.013 Uiso 1 1 calc R U . . .
C35 C 1.09134(19) 0.82596(13) 0.23723(10) 0.0144(3) Uani 1 1 d . . . . .
C34 C 0.68612(17) 0.75632(13) 0.53994(9) 0.0111(3) Uani 1 1 d . . . . .
H34 H 0.679587 0.780698 0.593804 0.013 Uiso 1 1 calc R U . . .
C28 C -0.02738(18) -0.03659(13) 0.11592(9) 0.0138(3) Uani 1 1 d . . . . .
H28 H -0.055034 -0.108483 0.119301 0.017 Uiso 1 1 calc R U . . .
C30 C 0.58492(17) 0.62505(13) 0.41099(9) 0.0100(3) Uani 1 1 d . . . . .
C32 C 0.70682(17) 0.68485(13) 0.38180(9) 0.0113(3) Uani 1 1 d . . . . .
H32 H 0.715540 0.661036 0.328240 0.014 Uiso 1 1 calc R U . . .
C27 C -0.07506(18) 0.09398(13) 0.06068(9) 0.0117(3) Uani 1 1 d . . . . .
H27 H -0.135635 0.110869 0.027025 0.014 Uiso 1 1 calc R U . . .
C33 C 0.81409(17) 0.77854(13) 0.43138(9) 0.0115(3) Uani 1 1 d . . . . .
H33 H 0.893818 0.818478 0.410847 0.014 Uiso 1 1 calc R U . . .
C40 C 1.37183(19) 1.02117(13) 0.42012(10) 0.0142(3) Uani 1 1 d . . . . .
H40 H 1.376952 1.045135 0.475530 0.017 Uiso 1 1 calc R U . . .
C37 C 1.24339(19) 0.94662(13) 0.37303(10) 0.0147(3) Uani 1 1 d . . . . .
H37 H 1.161081 0.921370 0.396749 0.018 Uiso 1 1 calc R U . . .
C25 C 0.10407(18) 0.04218(13) 0.15827(9) 0.0127(3) Uani 1 1 d . . . . .
H25 H 0.164434 0.023432 0.190582 0.015 Uiso 1 1 calc R U . . .
C36 C 1.23334(18) 0.90768(13) 0.29013(10) 0.0128(3) Uani 1 1 d . . . . .
C38 C 1.35985(19) 0.94767(14) 0.25766(10) 0.0159(3) Uani 1 1 d . . . . .
H38 H 1.357912 0.922789 0.202661 0.019 Uiso 1 1 calc R U . . .
C39 C 1.48720(19) 1.02335(15) 0.30602(10) 0.0172(4) Uani 1 1 d . . . . .
H39 H 1.570895 1.049441 0.283559 0.021 Uiso 1 1 calc R U . . .
O1W O 1.21488(14) 0.98914(10) 0.57724(7) 0.0150(3) Uani 1 1 d . . . . .
H1A H 1.256(2) 0.9425(16) 0.5740(11) 0.022 Uiso 1 1 d . U . . .
H1B H 1.134(2) 0.9618(16) 0.5678(12) 0.022 Uiso 1 1 d . U . . .
O2W O 1.25773(14) 1.12268(10) 0.73216(7) 0.0168(3) Uani 1 1 d . . . . .
H2A H 1.251(2) 1.0844(17) 0.6895(13) 0.025 Uiso 1 1 d . U . . .
H2B H 1.185(2) 1.1389(16) 0.7339(12) 0.025 Uiso 1 1 d . U . . .
O3W O 0.61079(15) 0.30744(12) 0.36100(8) 0.0231(3) Uani 1 1 d . . . . .
H3A H 0.536(3) 0.2844(18) 0.3268(13) 0.035 Uiso 1 1 d . U . . .
H3B H 0.612(2) 0.2547(18) 0.3874(12) 0.035 Uiso 1 1 d . U . . .
O4W O 1.25857(16) 0.78935(12) 0.04605(8) 0.0244(3) Uani 1 1 d . . . . .
H4A H 1.223(2) 0.7941(18) 0.0859(14) 0.037 Uiso 1 1 d . U . . .
H4B H 1.333(3) 0.795(2) 0.0612(14) 0.037 Uiso 1 1 d . U . . .
O5W O -0.44634(14) -0.16834(11) 0.12300(8) 0.0188(3) Uani 1 1 d . . . . .
H5A H -0.401(2) -0.1525(17) 0.1666(13) 0.028 Uiso 1 1 d . U . . .
H5B H -0.388(2) -0.1481(17) 0.0957(13) 0.028 Uiso 1 1 d . 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'
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
N8 Fe1 N3 170.47(5) . . ?
N8 Fe1 N2 112.65(5) . . ?
N3 Fe1 N2 75.80(5) . . ?
N8 Fe1 N4 95.03(6) . . ?
N3 Fe1 N4 76.37(6) . . ?
N2 Fe1 N4 152.16(6) . . ?
N8 Fe1 N7 76.54(5) . . ?
N3 Fe1 N7 99.61(5) . . ?
N2 Fe1 N7 90.20(5) . . ?
N4 Fe1 N7 93.57(5) . . ?
N8 Fe1 N9 75.98(5) . . ?
N3 Fe1 N9 107.94(5) . . ?
N2 Fe1 N9 97.96(5) . . ?
N4 Fe1 N9 91.35(5) . . ?
N7 Fe1 N9 152.40(5) . . ?
N1 C1 C2 108.39(16) . . ?
N1 C1 H1 125.8 . . ?
C2 C1 H1 125.8 . . ?
C1 C2 C3 104.24(18) . . ?
C1 C2 H2 127.9 . . ?
C3 C2 H2 127.9 . . ?
N2 C3 C2 110.72(16) . . ?
N2 C3 C4 114.91(15) . . ?
C2 C3 C4 134.26(18) . . ?
N3 C4 C5 122.07(15) . . ?
N3 C4 C3 111.60(16) . . ?
C5 C4 C3 126.24(16) . . ?
C4 C5 C6 118.30(17) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C7 C6 C5 119.82(17) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C8 C7 C6 119.06(15) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
N3 C8 C7 121.25(16) . . ?
N3 C8 C9 111.86(16) . . ?
C7 C8 C9 126.87(15) . . ?
N4 C9 C10 110.02(18) . . ?
N4 C9 C8 115.88(14) . . ?
C10 C9 C8 134.11(19) . . ?
C11 C10 C9 105.1(2) . . ?
C11 C10 H10 127.5 . . ?
C9 C10 H10 127.5 . . ?
N5 C11 C10 108.02(17) . . ?
N5 C11 H11 126.0 . . ?
C10 C11 H11 126.0 . . ?
C1 N1 N2 111.28(17) . . ?
C1 N1 H1N 129.5(14) . . ?
N2 N1 H1N 118.8(14) . . ?
C3 N2 N1 105.37(15) . . ?
C3 N2 Fe1 117.03(10) . . ?
N1 N2 Fe1 137.51(14) . . ?
C4 N3 C8 119.49(16) . . ?
C4 N3 Fe1 120.60(11) . . ?
C8 N3 Fe1 119.69(12) . . ?
N5 N4 C9 105.82(15) . . ?
N5 N4 Fe1 138.09(14) . . ?
C9 N4 Fe1 116.09(11) . . ?
N4 N5 C11 111.09(19) . . ?
N4 N5 H5N 123.4(15) . . ?
C11 N5 H5N 125.2(15) . . ?
N6 C12 C13 107.89(15) . . ?
N6 C12 H12 126.1 . . ?
C13 C12 H12 126.1 . . ?
C12 C13 C14 104.79(15) . . ?
C12 C13 H13 127.6 . . ?
C14 C13 H13 127.6 . . ?
N7 C14 C13 110.92(15) . . ?
N7 C14 C15 116.02(13) . . ?
C13 C14 C15 133.05(15) . . ?
N8 C15 C16 121.68(14) . . ?
N8 C15 C14 111.67(13) . . ?
C16 C15 C14 126.62(14) . . ?
C15 C16 C17 118.41(14) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 H16 120.8 . . ?
C18 C17 C16 119.91(15) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C17 118.57(15) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
N8 C19 C18 121.57(14) . . ?
N8 C19 C20 111.83(13) . . ?
C18 C19 C20 126.61(14) . . ?
N9 C20 C21 110.99(14) . . ?
N9 C20 C19 115.84(14) . . ?
C21 C20 C19 133.14(15) . . ?
C22 C21 C20 104.46(17) . . ?
C22 C21 H21 127.8 . . ?
C20 C21 H21 127.8 . . ?
N10 C22 C21 107.92(15) . . ?
N10 C22 H22 126.0 . . ?
C21 C22 H22 126.0 . . ?
C12 N6 N7 111.46(14) . . ?
C12 N6 H6N 127.4(16) . . ?
N7 N6 H6N 120.8(16) . . ?
C14 N7 N6 104.93(13) . . ?
C14 N7 Fe1 115.13(10) . . ?
N6 N7 Fe1 138.53(11) . . ?
C19 N8 C15 119.84(13) . . ?
C19 N8 Fe1 120.10(10) . . ?
C15 N8 Fe1 119.61(11) . . ?
C20 N9 N10 105.03(14) . . ?
C20 N9 Fe1 115.47(10) . . ?
N10 N9 Fe1 139.41(12) . . ?
C22 N10 N9 111.60(15) . . ?
C22 N10 H10N 130.6(13) . . ?
N9 N10 H10N 117.6(14) . . ?
C23 O1 H1O 113.2(9) . . ?
C29 O5 H1O 117.1(8) . . ?
O6 N12 C33 120.55(13) . . ?
O6 N12 C34 119.66(13) . . ?
C33 N12 C34 119.79(14) . . ?
O3 N11 C28 120.04(13) . . ?
O3 N11 C27 119.47(13) . . ?
C28 N11 C27 120.49(14) . . ?
O9 N13 C39 119.37(14) . . ?
O9 N13 C40 120.15(14) . . ?
C39 N13 C40 120.46(16) . . ?
O2 C23 O1 126.63(15) . . ?
O2 C23 C24 119.28(14) . . ?
O1 C23 C24 114.06(14) . . ?
C27 C26 C24 120.45(14) . . ?
C27 C26 H26 119.8 . . ?
C24 C26 H26 119.8 . . ?
O4 C29 O5 126.53(15) . . ?
O4 C29 C30 120.05(14) . . ?
O5 C29 C30 113.42(14) . . ?
C25 C24 C26 118.14(15) . . ?
C25 C24 C23 120.27(14) . . ?
C26 C24 C23 121.46(14) . . ?
C34 C31 C30 120.25(15) . . ?
C34 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
O7 C35 O8 124.78(17) . . ?
O7 C35 C36 118.60(15) . . ?
O8 C35 C36 116.62(14) . . ?
N12 C34 C31 120.79(14) . . ?
N12 C34 H34 119.6 . . ?
C31 C34 H34 119.6 . . ?
N11 C28 C25 120.36(15) . . ?
N11 C28 H28 119.8 . . ?
C25 C28 H28 119.8 . . ?
C31 C30 C32 118.00(15) . . ?
C31 C30 C29 121.22(14) . . ?
C32 C30 C29 120.78(14) . . ?
C33 C32 C30 120.63(14) . . ?
C33 C32 H32 119.7 . . ?
C30 C32 H32 119.7 . . ?
N11 C27 C26 120.02(15) . . ?
N11 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
N12 C33 C32 120.52(15) . . ?
N12 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
N13 C40 C37 120.01(15) . . ?
N13 C40 H40 120.0 . . ?
C37 C40 H40 120.0 . . ?
C40 C37 C36 121.22(15) . . ?
C40 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C28 C25 C24 120.43(15) . . ?
C28 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C37 C36 C38 117.14(16) . . ?
C37 C36 C35 121.71(14) . . ?
C38 C36 C35 121.16(14) . . ?
C39 C38 C36 120.60(15) . . ?
C39 C38 H38 119.7 . . ?
C36 C38 H38 119.7 . . ?
N13 C39 C38 120.54(16) . . ?
N13 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
H1A O1W H1B 112(2) . . ?
H2A O2W H2B 109(2) . . ?
H3A O3W H3B 111.6(19) . . ?
H4A O4W H4B 103(2) . . ?
H5A O5W H5B 105(2) . . ?
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
Fe1 N8 2.0343(14) . ?
Fe1 N3 2.0384(16) . ?
Fe1 N2 2.0816(15) . ?
Fe1 N4 2.0919(14) . ?
Fe1 N7 2.1007(14) . ?
Fe1 N9 2.1057(15) . ?
C1 N1 1.345(3) . ?
C1 C2 1.374(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.409(2) . ?
C2 H2 0.9300 . ?
C3 N2 1.349(2) . ?
C3 C4 1.467(2) . ?
C4 N3 1.346(2) . ?
C4 C5 1.386(2) . ?
C5 C6 1.394(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.388(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.382(3) . ?
C7 H7 0.9300 . ?
C8 N3 1.362(2) . ?
C8 C9 1.457(3) . ?
C9 N4 1.349(2) . ?
C9 C10 1.405(2) . ?
C10 C11 1.366(3) . ?
C10 H10 0.9300 . ?
C11 N5 1.349(3) . ?
C11 H11 0.9300 . ?
N1 N2 1.3504(19) . ?
N1 H1N 0.92(2) . ?
N4 N5 1.3461(19) . ?
N5 H5N 0.89(2) . ?
C12 N6 1.340(2) . ?
C12 C13 1.363(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.394(2) . ?
C13 H13 0.9300 . ?
C14 N7 1.340(2) . ?
C14 C15 1.462(2) . ?
C15 N8 1.3516(19) . ?
C15 C16 1.385(2) . ?
C16 C17 1.392(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.391(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.388(2) . ?
C18 H18 0.9300 . ?
C19 N8 1.345(2) . ?
C19 C20 1.462(2) . ?
C20 N9 1.344(2) . ?
C20 C21 1.396(2) . ?
C21 C22 1.375(3) . ?
C21 H21 0.9300 . ?
C22 N10 1.338(3) . ?
C22 H22 0.9300 . ?
N6 N7 1.3482(19) . ?
N6 H6N 0.77(2) . ?
N9 N10 1.3489(19) . ?
N10 H10N 0.90(2) . ?
O4 C29 1.2426(19) . ?
O1 C23 1.2844(18) . ?
O1 H1O 1.164(19) . ?
O6 N12 1.3075(17) . ?
O3 N11 1.3078(17) . ?
O7 C35 1.2497(19) . ?
O5 C29 1.2803(18) . ?
O5 H1O 1.266(19) . ?
O8 C35 1.271(2) . ?
O9 N13 1.3295(18) . ?
O2 C23 1.2403(19) . ?
N12 C33 1.3589(19) . ?
N12 C34 1.364(2) . ?
N11 C28 1.357(2) . ?
N11 C27 1.366(2) . ?
N13 C39 1.351(2) . ?
N13 C40 1.358(2) . ?
C23 C24 1.496(2) . ?
C26 C27 1.376(2) . ?
C26 C24 1.391(2) . ?
C26 H26 0.9300 . ?
C29 C30 1.503(2) . ?
C24 C25 1.390(2) . ?
C31 C34 1.378(2) . ?
C31 C30 1.385(2) . ?
C31 H31 0.9300 . ?
C35 C36 1.512(2) . ?
C34 H34 0.9300 . ?
C28 C25 1.374(2) . ?
C28 H28 0.9300 . ?
C30 C32 1.394(2) . ?
C32 C33 1.373(2) . ?
C32 H32 0.9300 . ?
C27 H27 0.9300 . ?
C33 H33 0.9300 . ?
C40 C37 1.365(2) . ?
C40 H40 0.9300 . ?
C37 C36 1.393(2) . ?
C37 H37 0.9300 . ?
C25 H25 0.9300 . ?
C36 C38 1.393(2) . ?
C38 C39 1.370(2) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
O1W H1A 0.86(2) . ?
O1W H1B 0.74(2) . ?
O2W H2A 0.78(2) . ?
O2W H2B 0.83(2) . ?
O3W H3A 0.83(2) . ?
O3W H3B 0.93(2) . ?
O4W H4A 0.80(2) . ?
O4W H4B 0.74(2) . ?
O5W H5A 0.79(2) . ?
O5W H5B 0.79(2) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1N O3W 0.92(2) 1.76(2) 2.662(2) 166(2) . yes
N5 H5N O4W 0.89(2) 1.92(2) 2.777(2) 160(2) 2_765 yes
N6 H6N O4 0.77(2) 2.04(2) 2.8017(19) 173(2) 1_655 yes
N10 H10N O8 0.90(2) 1.81(2) 2.711(2) 173(2) . yes
O1 H1O O5 1.164(19) 1.266(19) 2.4258(16) 172.8(17) . yes
O1W H1A O9 0.86(2) 1.96(2) 2.8054(18) 168.3(18) 2_876 yes
O1W H1B O6 0.74(2) 2.07(2) 2.8037(17) 172(2) . yes
O2W H2A O1W 0.78(2) 2.00(2) 2.7780(18) 174(2) . yes
O2W H2B O8 0.83(2) 2.06(2) 2.8857(18) 171(2) 2_776 yes
O3W H3A O2 0.83(2) 1.91(2) 2.7313(18) 171(2) . yes
O3W H3B O9 0.93(2) 1.92(2) 2.8503(19) 174.2(19) 1_445 yes
O4W H4A O7 0.80(2) 1.94(2) 2.7222(18) 166(2) . yes
O4W H4B O5W 0.74(2) 2.20(2) 2.934(2) 171(3) 1_765 yes
O5W H5A O2W 0.79(2) 2.04(2) 2.8204(19) 169(2) 2_666 yes
O5W H5B O3 0.79(2) 1.95(2) 2.7313(17) 175(2) . yes
