#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:58:28 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267097 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/96/1559644.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_1559644
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         983.705
_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-2017/1
_audit_update_record
;
2018-10-29 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                73.5796(13)
_cell_angle_beta                 85.7654(13)
_cell_angle_gamma                69.0385(13)
_cell_formula_units_Z            2
_cell_length_a                   9.99242(16)
_cell_length_b                   13.64829(17)
_cell_length_c                   17.4977(3)
_cell_measurement_reflns_used    43348
_cell_measurement_temperature    210.00(14)
_cell_measurement_theta_max      27.5150
_cell_measurement_theta_min      2.9850
_cell_volume                     2136.52(6)
_computing_cell_refinement
;
CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)
;
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      210.00(14)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.9989
_diffrn_measured_fraction_theta_max 0.9330
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00  52.00   0.75    7.50    --  -17.76  57.00 -30.00  124
  2  ω    -88.00   5.00   0.75    7.50    --  -17.76 -57.00-120.00  124
  3  ω    -88.00   5.00   0.75    7.50    --  -17.76 -57.00  60.00  124
  4  ω    -90.00  15.00   0.75    7.50    --  -17.76 -77.00 -30.00  140
  5  ω    -88.00   5.00   0.75    7.50    --  -17.76 -57.00-180.00  124
  6  ω    -20.00  62.50   0.75    7.50    --   18.62 -99.00 120.00  110
  7  ω    -20.00  62.50   0.75    7.50    --   18.62 -99.00  60.00  110
  8  ω    -54.00  51.00   0.75    7.50    --   18.62 -77.00-150.00  140
  9  ω    -51.00  54.00   0.75    7.50    --  -17.76  77.00-150.00  140
 10  ω    -20.00  26.50   0.75    7.50    --  -17.76 -99.00-120.00   62
 11  ω    -20.00  26.50   0.75    7.50    --  -17.76 -99.00  90.00   62
 12  ω    -20.00  62.50   0.75    7.50    --   18.62 -99.00 -60.00  110
 13  ω     -5.00  88.00   0.75    7.50    --   18.62  57.00 120.00  124
 14  ω     35.00  98.00   0.75    7.50    --   18.62 178.00-120.00   84
 15  ω    -51.00  54.00   0.75    7.50    --  -17.76  77.00  30.00  140
 16  ω    -97.00 -35.50   0.75    7.50    --  -17.76-178.00 120.00   82
 17  ω    -51.00  54.00   0.75    7.50    --  -17.76  77.00 -90.00  140
 18  ω    -56.00  94.00   0.75    7.50    --   18.62   0.00-120.00  200
 19  ω    -56.00  94.00   0.75    7.50    --   18.62   0.00-150.00  200
 20  ω    -56.00  94.00   0.75    7.50    --   18.62   0.00-180.00  200
 21  ω    -56.00  42.25   0.75    7.50    --   18.62   0.00 -60.00  131
 22  ω    -56.00  94.00   0.75    7.50    --   18.62   0.00 -90.00  200
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
;
SuperNova, Single source at offset, Sapphire3
;
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
;
CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.0203550000
_diffrn_orient_matrix_UB_12      -0.0016240000
_diffrn_orient_matrix_UB_13      0.0399133000
_diffrn_orient_matrix_UB_21      -0.0717011000
_diffrn_orient_matrix_UB_22      0.0100786000
_diffrn_orient_matrix_UB_23      -0.0108508000
_diffrn_orient_matrix_UB_31      0.0151052000
_diffrn_orient_matrix_UB_32      -0.0569805000
_diffrn_orient_matrix_UB_33      0.0087630000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            82991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        24.9737
_diffrn_reflns_theta_max         27.8098
_diffrn_reflns_theta_min         2.4660
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_T_max  0.78544
_exptl_absorpt_correction_T_min  0.77970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            light-red
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       cube
_exptl_crystal_F_000             1020.000
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol/water'
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.166
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    hetero
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         9431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0298
_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)+(0.0313P)²+0.9706P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0757
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8474
_reflns_number_total             9432
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc04918b2.cif
_cod_data_source_block           Fe_bpp_Noxid_NHoxid_210K
_cod_depositor_comments
;Adding full bibliography for 1559642--1559653.cif.

 Adding full bibliography for 1559642--1559653.cif.
;
_cod_database_code               1559644
_shelx_shelxl_version_number     2017/1
_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 0.03362(2) 0.54402(2) 0.23239(2) 0.02014(6) Uani 1 1 d . . . . .
N1 N 0.16404(13) 0.49385(11) 0.41129(7) 0.0283(3) Uani 1 1 d . . . . .
H1N H 0.187(2) 0.5525(16) 0.3949(11) 0.042 Uiso 1 1 d . U . . .
N2 N 0.09642(12) 0.47428(9) 0.35673(7) 0.0244(2) Uani 1 1 d . . . . .
N3 N -0.04364(12) 0.41308(9) 0.27255(7) 0.0232(2) Uani 1 1 d . . . . .
N4 N -0.07747(12) 0.54514(10) 0.12946(7) 0.0268(2) Uani 1 1 d . . . . .
N5 N -0.10469(14) 0.60083(11) 0.05196(7) 0.0330(3) Uani 1 1 d . . . . .
H5N H -0.072(2) 0.6555(16) 0.0318(12) 0.049 Uiso 1 1 d . U . . .
N6 N -0.25885(12) 0.69074(11) 0.30771(7) 0.0276(3) Uani 1 1 d . . . . .
H6N H -0.289(2) 0.6388(15) 0.3260(11) 0.041 Uiso 1 1 d . U . . .
N7 N -0.14548(11) 0.67689(9) 0.25972(6) 0.0228(2) Uani 1 1 d . . . . .
N8 N 0.08038(11) 0.68617(9) 0.17736(6) 0.0206(2) Uani 1 1 d . . . . .
N9 N 0.24170(12) 0.48830(9) 0.17917(6) 0.0227(2) Uani 1 1 d . . . . .
N10 N 0.34355(13) 0.39445(10) 0.17327(7) 0.0265(2) Uani 1 1 d . . . . .
H10N H 0.3325(19) 0.3334(15) 0.1991(11) 0.040 Uiso 1 1 d . U . . .
C1 C 0.17047(16) 0.42316(13) 0.48294(9) 0.0334(3) Uani 1 1 d . . . . .
H1 H 0.212014 0.421780 0.529257 0.040 Uiso 1 1 calc R U . . .
C2 C 0.10491(16) 0.35297(12) 0.47607(8) 0.0313(3) Uani 1 1 d . . . . .
H2 H 0.093411 0.294935 0.515736 0.038 Uiso 1 1 calc R U . . .
C3 C 0.05924(14) 0.38841(11) 0.39589(8) 0.0241(3) Uani 1 1 d . . . . .
C4 C -0.02392(14) 0.35438(11) 0.34942(8) 0.0238(3) Uani 1 1 d . . . . .
C5 C -0.08323(15) 0.27393(11) 0.37963(9) 0.0294(3) Uani 1 1 d . . . . .
H5 H -0.068516 0.233511 0.432853 0.035 Uiso 1 1 calc R U . . .
C6 C -0.16493(16) 0.25553(12) 0.32830(10) 0.0328(3) Uani 1 1 d . . . . .
H6 H -0.205811 0.202072 0.347037 0.039 Uiso 1 1 calc R U . . .
C7 C -0.18601(15) 0.31636(12) 0.24924(10) 0.0323(3) Uani 1 1 d . . . . .
H7 H -0.241117 0.304582 0.214566 0.039 Uiso 1 1 calc R U . . .
C8 C -0.12327(14) 0.39525(11) 0.22275(8) 0.0257(3) Uani 1 1 d . . . . .
C9 C -0.13669(14) 0.46821(12) 0.14165(8) 0.0269(3) Uani 1 1 d . . . . .
C10 C -0.20118(16) 0.47495(15) 0.07096(9) 0.0378(4) Uani 1 1 d . . . . .
H10 H -0.249055 0.431045 0.063383 0.045 Uiso 1 1 calc R U . . .
C11 C -0.17819(17) 0.56021(15) 0.01569(9) 0.0405(4) Uani 1 1 d . . . . .
H11 H -0.208099 0.585703 -0.037659 0.049 Uiso 1 1 calc R U . . .
C12 C -0.31366(16) 0.79337(13) 0.31356(9) 0.0322(3) Uani 1 1 d . . . . .
H12 H -0.391900 0.820907 0.343373 0.039 Uiso 1 1 calc R U . . .
C13 C -0.23418(15) 0.85054(12) 0.26792(9) 0.0288(3) Uani 1 1 d . . . . .
H13 H -0.246644 0.923557 0.260305 0.035 Uiso 1 1 calc R U . . .
C14 C -0.13042(14) 0.77491(11) 0.23541(8) 0.0220(3) Uani 1 1 d . . . . .
C15 C -0.01240(14) 0.78373(11) 0.18199(8) 0.0221(3) Uani 1 1 d . . . . .
C16 C 0.00487(15) 0.88035(11) 0.13885(8) 0.0271(3) Uani 1 1 d . . . . .
H16 H -0.061017 0.947438 0.141794 0.032 Uiso 1 1 calc R U . . .
C17 C 0.12321(16) 0.87424(11) 0.09110(9) 0.0292(3) Uani 1 1 d . . . . .
H17 H 0.137549 0.937847 0.061651 0.035 Uiso 1 1 calc R U . . .
C18 C 0.22009(15) 0.77353(11) 0.08721(8) 0.0260(3) Uani 1 1 d . . . . .
H18 H 0.300170 0.768643 0.055767 0.031 Uiso 1 1 calc R U . . .
C19 C 0.19497(14) 0.68032(11) 0.13121(7) 0.0214(3) Uani 1 1 d . . . . .
C20 C 0.28568(14) 0.56796(11) 0.13393(7) 0.0219(3) Uani 1 1 d . . . . .
C21 C 0.41586(15) 0.52393(12) 0.09910(9) 0.0289(3) Uani 1 1 d . . . . .
H21 H 0.468382 0.561464 0.065154 0.035 Uiso 1 1 calc R U . . .
C22 C 0.44894(15) 0.41306(12) 0.12612(9) 0.0309(3) Uani 1 1 d . . . . .
H22 H 0.529987 0.360243 0.113907 0.037 Uiso 1 1 calc R U . . .
N11 N -0.39668(14) 1.01249(11) 0.07091(7) 0.0325(3) Uani 1 1 d . . . . .
O1 O -0.48636(12) 0.67073(9) 0.19360(7) 0.0372(2) Uani 1 1 d . . . . .
O2 O -0.63652(13) 0.78487(10) 0.25850(7) 0.0410(3) Uani 1 1 d . . . . .
O3 O -0.34357(14) 1.08740(11) 0.03331(7) 0.0471(3) Uani 1 1 d . . . . .
C23 C -0.54843(15) 0.76395(12) 0.20686(8) 0.0295(3) Uani 1 1 d . . . . .
C24 C -0.50150(15) 0.85285(12) 0.15415(8) 0.0266(3) Uani 1 1 d . . . . .
C25 C -0.38833(15) 0.82997(12) 0.10322(8) 0.0300(3) Uani 1 1 d . . . . .
H25 H -0.347294 0.760085 0.096772 0.036 Uiso 1 1 calc R U . . .
C26 C -0.56411(16) 0.95897(12) 0.15940(9) 0.0332(3) Uani 1 1 d . . . . .
H26 H -0.642251 0.976845 0.191691 0.040 Uiso 1 1 calc R U . . .
C27 C -0.51130(18) 1.03801(13) 0.11713(9) 0.0364(3) Uani 1 1 d . . . . .
H27 H -0.554658 1.109368 0.120353 0.044 Uiso 1 1 calc R U . . .
C28 C -0.33687(16) 0.91031(13) 0.06235(8) 0.0326(3) Uani 1 1 d . . . . .
H28 H -0.260533 0.894475 0.028602 0.039 Uiso 1 1 calc R U . . .
N12 N -0.49441(12) 0.18974(9) 0.50894(7) 0.0260(2) Uani 1 1 d . . . . .
O4 O -0.36904(12) 0.52238(9) 0.37811(6) 0.0355(2) Uani 1 1 d . . . . .
O5 O -0.51616(14) 0.51455(10) 0.29096(7) 0.0459(3) Uani 1 1 d . . . . .
H1O H -0.504(2) 0.5923(19) 0.2483(13) 0.069 Uiso 1 1 d . U . . .
O6 O -0.51034(11) 0.10136(8) 0.55595(6) 0.0338(2) Uani 1 1 d . . . . .
C29 C -0.44574(15) 0.48047(12) 0.35704(9) 0.0286(3) Uani 1 1 d . . . . .
C30 C -0.46311(14) 0.37852(11) 0.41094(8) 0.0259(3) Uani 1 1 d . . . . .
C31 C -0.41681(15) 0.34048(12) 0.48995(8) 0.0283(3) Uani 1 1 d . . . . .
H31 H -0.374240 0.378359 0.510618 0.034 Uiso 1 1 calc R U . . .
C32 C -0.52502(15) 0.31875(12) 0.38230(9) 0.0287(3) Uani 1 1 d . . . . .
H32 H -0.557465 0.342691 0.329445 0.034 Uiso 1 1 calc R U . . .
C33 C -0.53864(15) 0.22486(12) 0.43130(8) 0.0290(3) Uani 1 1 d . . . . .
H33 H -0.578535 0.184964 0.411119 0.035 Uiso 1 1 calc R U . . .
C34 C -0.43343(15) 0.24679(12) 0.53817(8) 0.0289(3) Uani 1 1 d . . . . .
H34 H -0.402603 0.222240 0.591344 0.035 Uiso 1 1 calc R U . . .
N13 N 0.06974(12) 0.94411(10) 0.38167(7) 0.0277(2) Uani 1 1 d . . . . .
O7 O 0.19423(13) 1.22031(10) 0.16278(6) 0.0405(3) Uani 1 1 d . . . . .
O8 O 0.32477(11) 1.20367(9) 0.26631(7) 0.0355(2) Uani 1 1 d . . . . .
O9 O 0.02238(12) 0.86761(9) 0.42635(6) 0.0360(2) Uani 1 1 d . . . . .
C35 C 0.23495(15) 1.18098(11) 0.23379(9) 0.0278(3) Uani 1 1 d . . . . .
C36 C 0.17521(14) 1.09808(11) 0.28645(8) 0.0254(3) Uani 1 1 d . . . . .
C37 C 0.20777(15) 1.05675(12) 0.36758(9) 0.0301(3) Uani 1 1 d . . . . .
H37 H 0.267129 1.080546 0.390507 0.036 Uiso 1 1 calc R U . . .
C38 C 0.08654(16) 1.05985(12) 0.25509(9) 0.0309(3) Uani 1 1 d . . . . .
H38 H 0.061480 1.086410 0.201040 0.037 Uiso 1 1 calc R U . . .
C39 C 0.03543(16) 0.98320(13) 0.30309(9) 0.0329(3) Uani 1 1 d . . . . .
H39 H -0.023471 0.957972 0.281183 0.040 Uiso 1 1 calc R U . . .
C40 C 0.15363(15) 0.98123(12) 0.41451(9) 0.0303(3) Uani 1 1 d . . . . .
H40 H 0.174689 0.955527 0.469029 0.036 Uiso 1 1 calc R U . . .
O1W O 0.72646(14) 0.99327(10) 0.42092(7) 0.0396(3) Uani 1 1 d . . . . .
H1A H 0.808(3) 0.9460(18) 0.4233(13) 0.059 Uiso 1 1 d . U . . .
H1B H 0.670(2) 0.9626(18) 0.4347(13) 0.059 Uiso 1 1 d . U . . .
O2W O 0.63426(14) 0.12648(11) 0.26637(8) 0.0419(3) Uani 1 1 d . . . . .
H2A H 0.662(2) 0.0895(19) 0.3116(14) 0.063 Uiso 1 1 d . U . . .
H2B H 0.548(3) 0.1428(19) 0.2664(14) 0.063 Uiso 1 1 d . U . . .
O3W O 0.19630(15) 0.68998(11) 0.36360(8) 0.0446(3) Uani 1 1 d . . . . .
H3A H 0.244(3) 0.7137(19) 0.3303(14) 0.067 Uiso 1 1 d . U . . .
H3B H 0.143(3) 0.741(2) 0.3826(14) 0.067 Uiso 1 1 d . U . . .
O4W O 0.04013(16) 0.21716(12) 0.04240(8) 0.0475(3) Uani 1 1 d . . . . .
H4A H -0.034(3) 0.211(2) 0.0572(15) 0.071 Uiso 1 1 d . U . . .
H4B H 0.078(3) 0.2143(19) 0.0845(15) 0.071 Uiso 1 1 d . U . . .
O5W O -0.22137(16) 1.17180(13) 0.12156(9) 0.0551(4) Uani 1 1 d . . . . .
H5A H -0.255(3) 1.158(2) 0.1638(17) 0.083 Uiso 1 1 d . U . . .
H5B H -0.261(3) 1.148(2) 0.0935(16) 0.083 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'
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'
Fe Fe 0.3463 0.8444 '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 169.85(4) . . ?
N8 Fe1 N2 114.62(4) . . ?
N3 Fe1 N2 74.38(4) . . ?
N8 Fe1 N4 96.23(4) . . ?
N3 Fe1 N4 74.56(4) . . ?
N2 Fe1 N4 148.90(4) . . ?
N8 Fe1 N9 74.52(4) . . ?
N3 Fe1 N9 109.49(4) . . ?
N2 Fe1 N9 99.85(4) . . ?
N4 Fe1 N9 91.77(4) . . ?
N8 Fe1 N7 74.93(4) . . ?
N3 Fe1 N7 101.00(4) . . ?
N2 Fe1 N7 90.86(4) . . ?
N4 Fe1 N7 93.61(4) . . ?
N9 Fe1 N7 149.37(4) . . ?
C1 N1 N2 111.41(12) . . ?
C1 N1 H1N 132.8(12) . . ?
N2 N1 H1N 115.5(12) . . ?
C3 N2 N1 105.61(11) . . ?
C3 N2 Fe1 116.81(9) . . ?
N1 N2 Fe1 137.57(9) . . ?
C4 N3 C8 120.19(12) . . ?
C4 N3 Fe1 119.82(9) . . ?
C8 N3 Fe1 119.72(9) . . ?
C9 N4 N5 105.48(12) . . ?
C9 N4 Fe1 115.72(9) . . ?
N5 N4 Fe1 138.79(10) . . ?
C11 N5 N4 111.22(14) . . ?
C11 N5 H5N 129.5(13) . . ?
N4 N5 H5N 119.2(13) . . ?
C12 N6 N7 111.47(12) . . ?
C12 N6 H6N 129.4(13) . . ?
N7 N6 H6N 118.9(13) . . ?
C14 N7 N6 104.93(11) . . ?
C14 N7 Fe1 114.56(8) . . ?
N6 N7 Fe1 138.97(9) . . ?
C19 N8 C15 120.10(11) . . ?
C19 N8 Fe1 119.87(9) . . ?
C15 N8 Fe1 119.69(9) . . ?
C20 N9 N10 105.28(11) . . ?
C20 N9 Fe1 115.16(8) . . ?
N10 N9 Fe1 139.44(9) . . ?
C22 N10 N9 111.53(12) . . ?
C22 N10 H10N 130.4(12) . . ?
N9 N10 H10N 118.1(12) . . ?
N1 C1 C2 107.98(13) . . ?
N1 C1 H1 126.0 . . ?
C2 C1 H1 126.0 . . ?
C1 C2 C3 104.53(13) . . ?
C1 C2 H2 127.7 . . ?
C3 C2 H2 127.7 . . ?
N2 C3 C2 110.47(12) . . ?
N2 C3 C4 116.06(11) . . ?
C2 C3 C4 133.40(13) . . ?
N3 C4 C5 121.61(13) . . ?
N3 C4 C3 112.85(11) . . ?
C5 C4 C3 125.49(13) . . ?
C6 C5 C4 118.15(14) . . ?
C6 C5 H5 120.9 . . ?
C4 C5 H5 120.9 . . ?
C7 C6 C5 120.30(13) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 118.67(13) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
N3 C8 C7 121.09(13) . . ?
N3 C8 C9 113.03(12) . . ?
C7 C8 C9 125.88(13) . . ?
N4 C9 C10 110.56(13) . . ?
N4 C9 C8 116.82(12) . . ?
C10 C9 C8 132.62(14) . . ?
C11 C10 C9 104.76(14) . . ?
C11 C10 H10 127.6 . . ?
C9 C10 H10 127.6 . . ?
N5 C11 C10 107.98(13) . . ?
N5 C11 H11 126.0 . . ?
C10 C11 H11 126.0 . . ?
N6 C12 C13 107.96(13) . . ?
N6 C12 H12 126.0 . . ?
C13 C12 H12 126.0 . . ?
C12 C13 C14 104.61(13) . . ?
C12 C13 H13 127.7 . . ?
C14 C13 H13 127.7 . . ?
N7 C14 C13 111.02(12) . . ?
N7 C14 C15 116.87(11) . . ?
C13 C14 C15 132.10(12) . . ?
N8 C15 C16 121.70(12) . . ?
N8 C15 C14 112.83(11) . . ?
C16 C15 C14 125.47(12) . . ?
C15 C16 C17 118.16(13) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
C18 C17 C16 120.15(13) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 118.53(13) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
N8 C19 C18 121.35(12) . . ?
N8 C19 C20 112.93(11) . . ?
C18 C19 C20 125.71(12) . . ?
N9 C20 C21 110.68(12) . . ?
N9 C20 C19 116.84(11) . . ?
C21 C20 C19 132.46(12) . . ?
C22 C21 C20 104.70(12) . . ?
C22 C21 H21 127.7 . . ?
C20 C21 H21 127.7 . . ?
N10 C22 C21 107.80(12) . . ?
N10 C22 H22 126.1 . . ?
C21 C22 H22 126.1 . . ?
O3 N11 C27 119.84(14) . . ?
O3 N11 C28 119.56(13) . . ?
C27 N11 C28 120.60(13) . . ?
C23 O1 H1O 113.3(10) . . ?
O2 C23 O1 126.64(14) . . ?
O2 C23 C24 119.34(13) . . ?
O1 C23 C24 113.99(13) . . ?
C26 C24 C25 118.27(13) . . ?
C26 C24 C23 120.36(13) . . ?
C25 C24 C23 121.22(13) . . ?
C28 C25 C24 120.12(14) . . ?
C28 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C24 120.29(14) . . ?
C27 C26 H26 119.9 . . ?
C24 C26 H26 119.9 . . ?
N11 C27 C26 120.26(14) . . ?
N11 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
N11 C28 C25 120.33(13) . . ?
N11 C28 H28 119.8 . . ?
C25 C28 H28 119.8 . . ?
O6 N12 C33 120.38(12) . . ?
O6 N12 C34 119.80(12) . . ?
C33 N12 C34 119.82(12) . . ?
C29 O5 H1O 114.3(11) . . ?
O4 C29 O5 126.56(14) . . ?
O4 C29 C30 120.47(13) . . ?
O5 C29 C30 112.97(13) . . ?
C31 C30 C32 117.92(13) . . ?
C31 C30 C29 121.29(13) . . ?
C32 C30 C29 120.78(13) . . ?
C34 C31 C30 120.33(13) . . ?
C34 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C33 C32 C30 120.63(13) . . ?
C33 C32 H32 119.7 . . ?
C30 C32 H32 119.7 . . ?
N12 C33 C32 120.54(13) . . ?
N12 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
N12 C34 C31 120.75(13) . . ?
N12 C34 H34 119.6 . . ?
C31 C34 H34 119.6 . . ?
O9 N13 C39 119.47(12) . . ?
O9 N13 C40 120.24(12) . . ?
C39 N13 C40 120.28(12) . . ?
O7 C35 O8 125.03(14) . . ?
O7 C35 C36 118.42(13) . . ?
O8 C35 C36 116.54(13) . . ?
C38 C36 C37 117.33(13) . . ?
C38 C36 C35 121.14(13) . . ?
C37 C36 C35 121.53(13) . . ?
C40 C37 C36 120.95(13) . . ?
C40 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C39 C38 C36 120.60(13) . . ?
C39 C38 H38 119.7 . . ?
C36 C38 H38 119.7 . . ?
N13 C39 C38 120.66(13) . . ?
N13 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
N13 C40 C37 120.16(13) . . ?
N13 C40 H40 119.9 . . ?
C37 C40 H40 119.9 . . ?
H1A O1W H1B 108(2) . . ?
H2A O2W H2B 105(2) . . ?
H3A O3W H3B 108(2) . . ?
H4A O4W H4B 102(2) . . ?
H5A O5W H5B 103(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 2.1061(11) . ?
Fe1 N3 2.1167(11) . ?
Fe1 N2 2.1534(11) . ?
Fe1 N4 2.1780(11) . ?
Fe1 N9 2.1798(11) . ?
Fe1 N7 2.1822(11) . ?
N1 C1 1.3381(19) . ?
N1 N2 1.3446(16) . ?
N1 H1N 0.876(19) . ?
N2 C3 1.3420(17) . ?
N3 C4 1.3441(17) . ?
N3 C8 1.3464(17) . ?
N4 C9 1.3406(19) . ?
N4 N5 1.3470(16) . ?
N5 C11 1.345(2) . ?
N5 H5N 0.89(2) . ?
N6 C12 1.340(2) . ?
N6 N7 1.3492(15) . ?
N6 H6N 0.841(19) . ?
N7 C14 1.3439(17) . ?
N8 C19 1.3431(16) . ?
N8 C15 1.3438(17) . ?
N9 C20 1.3438(16) . ?
N9 N10 1.3466(16) . ?
N10 C22 1.3413(19) . ?
N10 H10N 0.870(19) . ?
C1 C2 1.374(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.4012(19) . ?
C2 H2 0.9300 . ?
C3 C4 1.4686(19) . ?
C4 C5 1.3884(19) . ?
C5 C6 1.385(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.384(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.387(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.469(2) . ?
C9 C10 1.402(2) . ?
C10 C11 1.365(2) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.369(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.3940(19) . ?
C13 H13 0.9300 . ?
C14 C15 1.4676(18) . ?
C15 C16 1.3854(19) . ?
C16 C17 1.388(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.386(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.3858(18) . ?
C18 H18 0.9300 . ?
C19 C20 1.4650(18) . ?
C20 C21 1.3983(19) . ?
C21 C22 1.372(2) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
N11 O3 1.3100(16) . ?
N11 C27 1.351(2) . ?
N11 C28 1.354(2) . ?
O1 C23 1.2799(18) . ?
O1 H1O 1.27(2) . ?
O2 C23 1.2335(18) . ?
C23 C24 1.5010(19) . ?
C24 C26 1.384(2) . ?
C24 C25 1.388(2) . ?
C25 C28 1.373(2) . ?
C25 H25 0.9300 . ?
C26 C27 1.374(2) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
N12 O6 1.3092(15) . ?
N12 C33 1.3562(18) . ?
N12 C34 1.3602(18) . ?
O4 C29 1.2349(18) . ?
O5 C29 1.2769(18) . ?
O5 H1O 1.15(2) . ?
C29 C30 1.5042(19) . ?
C30 C31 1.383(2) . ?
C30 C32 1.392(2) . ?
C31 C34 1.377(2) . ?
C31 H31 0.9300 . ?
C32 C33 1.372(2) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
N13 O9 1.3276(15) . ?
N13 C39 1.3478(19) . ?
N13 C40 1.3526(19) . ?
O7 C35 1.2405(18) . ?
O8 C35 1.2645(17) . ?
C35 C36 1.5159(19) . ?
C36 C38 1.387(2) . ?
C36 C37 1.387(2) . ?
C37 C40 1.373(2) . ?
C37 H37 0.9300 . ?
C38 C39 1.372(2) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
O1W H1A 0.83(2) . ?
O1W H1B 0.80(2) . ?
O2W H2A 0.81(2) . ?
O2W H2B 0.81(2) . ?
O3W H3A 0.80(2) . ?
O3W H3B 0.85(2) . ?
O4W H4A 0.79(3) . ?
O4W H4B 0.84(3) . ?
O5W H5A 0.79(3) . ?
O5W H5B 0.84(3) . ?
