#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:40:10 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293105 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/57/7715705.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_7715705
loop_
_publ_author_name
'Jornet-Mollá, Verónica'
'Rodríguez-Tarrazó, Marina I'
'Dolz-Lozano, Miquel J'
'Giménez-Saiz, Carlos'
'Romero, Francisco M.'
_publ_section_title
;
 Hydrogen-bonded assemblies of iron(II) spin crossover complexes.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7848
_journal_page_last               7856
_journal_paper_doi               10.1039/d4dt00579a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C22 H18 Fe N10 2+, C16 H8 O4 2-, 9(H2 O)'
_chemical_formula_sum            'C38 H44 Fe N10 O13'
_chemical_formula_weight         904.68
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-02-27 deposited with the CCDC.	2024-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9374(2)
_cell_length_b                   14.5137(2)
_cell_length_c                   23.8247(3)
_cell_measurement_reflns_used    14889
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      27.7400
_cell_measurement_theta_min      3.3830
_cell_volume                     4127.77(10)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SIR2014 (Burla et al., 2015)'
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -95.00  28.00   1.00   22.50    --  -20.96 -19.00  60.00  123
  2  ω    -92.00  11.00   1.00   22.50    --  -20.96 -77.00-120.00  103
  3  ω    -90.00   1.00   1.00   22.50    --  -20.96 -57.00   0.00   91
  4  ω    -20.00  65.00   1.00   22.50    --   21.90 -99.00 150.00   85
  5  ω    -20.00  65.00   1.00   22.50    --   21.90 -99.00  30.00   85
  6  ω    -20.00  65.00   1.00   22.50    --   21.90 -99.00 -30.00   85
  7  ω    -99.00 -35.00   1.00   22.50    --  -20.96-178.00 120.00   64
  8  ω    -48.00  52.00   1.00   22.50    --  -20.96  38.00-120.00  100
  9  ω    -90.00   1.00   1.00   22.50    --  -20.96 -57.00 -90.00   91
 10  ω    -10.00  93.00   1.00   22.50    --   21.90  77.00 150.00  103
 11  ω     35.00 100.00   1.00   22.50    --   21.90 178.00 150.00   65
 12  ω    -49.00  15.00   1.00   22.50    --   21.90 -77.00-180.00   64
 13  ω      0.00  91.00   1.00   22.50    --   21.90  57.00 -90.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
;
'SuperNova, Single source at offset, Sapphire3'
;
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0338553000
_diffrn_orient_matrix_UB_12      -0.0235491000
_diffrn_orient_matrix_UB_13      0.0198145000
_diffrn_orient_matrix_UB_21      -0.0402597000
_diffrn_orient_matrix_UB_22      0.0358637000
_diffrn_orient_matrix_UB_23      -0.0014358000
_diffrn_orient_matrix_UB_31      -0.0276290000
_diffrn_orient_matrix_UB_32      -0.0234016000
_diffrn_orient_matrix_UB_33      -0.0221743000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1169
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            100177
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.923
_diffrn_reflns_theta_min         3.285
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       needle
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.2448
_exptl_crystal_size_mid          0.0738
_exptl_crystal_size_min          0.0333
_refine_diff_density_max         1.108
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details
;
 Flack x determined using 3126 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         11400
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0613
_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)+(0.0454P)²+2.0430P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1238
_reflns_Friedel_coverage         0.779
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.927
_reflns_number_gt                9136
_reflns_number_total             11400
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00579a2.cif
_cod_data_source_block           MRT4C-2-H
_cod_depositor_comments
'Adding full bibliography for 7715705--7715707.cif.'
_cod_database_code               7715705
_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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
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 0.53791(5) 0.67608(4) 0.86568(2) 0.01555(13) Uani 1 1 d . . . . .
C1 C 0.3103(4) 0.4879(3) 0.93265(19) 0.0228(10) Uani 1 1 d . . . . .
H1 H 0.275230 0.452209 0.961109 0.027 Uiso 1 1 calc R U . . .
C2 C 0.2968(4) 0.4765(3) 0.87575(18) 0.0239(10) Uani 1 1 d . . . . .
H2 H 0.250831 0.432824 0.856989 0.029 Uiso 1 1 calc R U . . .
C3 C 0.3655(4) 0.5435(3) 0.85173(16) 0.0182(9) Uani 1 1 d . . . . .
C4 C 0.4014(4) 0.5645(3) 0.79471(17) 0.0181(9) Uani 1 1 d . . . . .
C5 C 0.3623(4) 0.5282(3) 0.74477(17) 0.0215(9) Uani 1 1 d . . . . .
H5 H 0.301597 0.485906 0.744597 0.026 Uiso 1 1 calc R U . . .
C6 C 0.4135(4) 0.5545(3) 0.69468(18) 0.0239(10) Uani 1 1 d . . . . .
H6 H 0.387601 0.530338 0.659978 0.029 Uiso 1 1 calc R U . . .
C7 C 0.5020(4) 0.6161(3) 0.69565(17) 0.0224(10) Uani 1 1 d . . . . .
H7 H 0.537828 0.634012 0.661755 0.027 Uiso 1 1 calc R U . . .
C8 C 0.5379(4) 0.6515(3) 0.74689(16) 0.0180(8) Uani 1 1 d . . . . .
C9 C 0.6285(4) 0.7157(3) 0.75812(17) 0.0172(8) Uani 1 1 d . . . . .
C10 C 0.7106(4) 0.7594(3) 0.72499(18) 0.0206(9) Uani 1 1 d . . . . .
H10 H 0.719957 0.756412 0.685435 0.025 Uiso 1 1 calc R U . . .
C11 C 0.7741(4) 0.8076(3) 0.76336(18) 0.0215(9) Uani 1 1 d . . . . .
H11 H 0.837169 0.844945 0.754898 0.026 Uiso 1 1 calc R U . . .
C12 C 0.7419(4) 0.4558(3) 0.9114(2) 0.0300(11) Uani 1 1 d . . . . .
H12 H 0.773299 0.395767 0.908860 0.036 Uiso 1 1 calc R U . . .
C13 C 0.7588(4) 0.5169(3) 0.9540(2) 0.0294(11) Uani 1 1 d . . . . .
H13 H 0.803717 0.508627 0.986527 0.035 Uiso 1 1 calc R U . . .
C14 C 0.6959(4) 0.5945(3) 0.93943(18) 0.0205(9) Uani 1 1 d . . . . .
C15 C 0.6689(3) 0.6829(3) 0.96541(16) 0.0181(8) Uani 1 1 d . . . . .
C16 C 0.7092(4) 0.7173(3) 1.01598(18) 0.0223(9) Uani 1 1 d . . . . .
H16 H 0.762669 0.684164 1.037537 0.027 Uiso 1 1 calc R U . . .
C17 C 0.6684(4) 0.8025(3) 1.03389(17) 0.0194(9) Uani 1 1 d . . . . .
H17 H 0.693227 0.827587 1.068543 0.023 Uiso 1 1 calc R U . . .
C18 C 0.5916(4) 0.8507(3) 1.00147(16) 0.0186(9) Uani 1 1 d . . . . .
H18 H 0.564962 0.909302 1.013179 0.022 Uiso 1 1 calc R U . . .
C19 C 0.5547(3) 0.8119(3) 0.95179(16) 0.0169(8) Uani 1 1 d . . . . .
C20 C 0.4736(4) 0.8483(3) 0.91160(15) 0.0156(8) Uani 1 1 d . . . . .
C21 C 0.4138(4) 0.9310(3) 0.90598(17) 0.0201(9) Uani 1 1 d . . . . .
H21 H 0.416983 0.983551 0.929664 0.024 Uiso 1 1 calc R U . . .
C22 C 0.3497(4) 0.9192(3) 0.85879(18) 0.0219(9) Uani 1 1 d . . . . .
H22 H 0.298565 0.962615 0.843562 0.026 Uiso 1 1 calc R U . . .
C23 C 0.0087(4) 1.0201(3) 0.84151(18) 0.0248(10) Uani 1 1 d . . . . .
H23 H -0.039078 1.037383 0.871606 0.030 Uiso 1 1 calc R U . . .
C24 C 0.0579(4) 1.0871(3) 0.80965(18) 0.0280(11) Uani 1 1 d . . . . .
H24 H 0.044960 1.150117 0.818145 0.034 Uiso 1 1 calc R U . . .
C25 C 0.1282(4) 1.0631(3) 0.76404(19) 0.0251(10) Uani 1 1 d . . . . .
H25 H 0.163234 1.110152 0.742579 0.030 Uiso 1 1 calc R U . . .
C26 C 0.1455(4) 0.9734(3) 0.75087(17) 0.0205(9) Uani 1 1 d . . . . .
H26 H 0.190773 0.958601 0.719320 0.025 Uiso 1 1 calc R U . . .
C27 C 0.1036(4) 0.6427(3) 0.79616(19) 0.0222(9) Uani 1 1 d . . . . .
H27 H 0.154207 0.626489 0.767015 0.027 Uiso 1 1 calc R U . . .
C28 C 0.0577(4) 0.5759(3) 0.82846(19) 0.0259(10) Uani 1 1 d . . . . .
H28 H 0.077330 0.513391 0.822020 0.031 Uiso 1 1 calc R U . . .
C29 C -0.0190(4) 0.5980(3) 0.87172(18) 0.0268(10) Uani 1 1 d . . . . .
H29 H -0.052226 0.550088 0.893237 0.032 Uiso 1 1 calc R U . . .
C30 C -0.0455(4) 0.6872(3) 0.88259(16) 0.0224(9) Uani 1 1 d . . . . .
H30 H -0.097101 0.700943 0.911761 0.027 Uiso 1 1 calc R U . . .
C31 C -0.0179(3) 0.8545(3) 0.86344(17) 0.0179(8) Uani 1 1 d . . . . .
C32 C 0.1197(3) 0.8076(3) 0.77144(16) 0.0159(8) Uani 1 1 d . . . . .
C33 C 0.0279(4) 0.9244(3) 0.83038(16) 0.0181(8) Uani 1 1 d . . . . .
C34 C 0.0977(4) 0.9004(3) 0.78315(16) 0.0174(9) Uani 1 1 d . . . . .
C35 C 0.0028(4) 0.7608(3) 0.85106(16) 0.0184(9) Uani 1 1 d . . . . .
C36 C 0.0764(3) 0.7378(3) 0.80559(17) 0.0171(8) Uani 1 1 d . . . . .
C37 C -0.0894(4) 0.8802(3) 0.91385(18) 0.0240(10) Uani 1 1 d . . . . .
C38 C 0.1965(4) 0.7842(3) 0.72354(18) 0.0193(9) Uani 1 1 d . . . . .
N1 N 0.3813(3) 0.5579(3) 0.94097(15) 0.0204(8) Uani 1 1 d D . . . .
H1N H 0.399(4) 0.585(3) 0.9726(14) 0.033(15) Uiso 1 1 d D . . . .
N2 N 0.4165(3) 0.5934(2) 0.89199(14) 0.0174(7) Uani 1 1 d . . . . .
N3 N 0.4864(3) 0.6256(2) 0.79557(13) 0.0173(7) Uani 1 1 d . . . . .
N4 N 0.6431(3) 0.7359(2) 0.81290(14) 0.0185(7) Uani 1 1 d . . . . .
N5 N 0.7313(3) 0.7926(2) 0.81510(15) 0.0185(7) Uani 1 1 d D . . . .
H5N H 0.758(4) 0.818(3) 0.8467(14) 0.032(14) Uiso 1 1 d D . . . .
N6 N 0.6729(3) 0.4950(3) 0.87358(16) 0.0251(9) Uani 1 1 d D . . . .
H6N H 0.640(4) 0.464(3) 0.8458(17) 0.040(16) Uiso 1 1 d D . . . .
N7 N 0.6447(3) 0.5803(2) 0.88998(14) 0.0187(7) Uani 1 1 d . . . . .
N8 N 0.5929(3) 0.7283(2) 0.93467(14) 0.0165(7) Uani 1 1 d . . . . .
N9 N 0.4483(3) 0.7902(2) 0.86910(14) 0.0174(7) Uani 1 1 d . . . . .
N10 N 0.3726(3) 0.8341(3) 0.83760(14) 0.0187(7) Uani 1 1 d D . . . .
H10N H 0.344(3) 0.813(3) 0.8058(13) 0.018(12) Uiso 1 1 d D . . . .
O1 O -0.1938(3) 0.8752(2) 0.90922(13) 0.0252(7) Uani 1 1 d . . . . .
O2 O -0.0379(3) 0.9053(2) 0.95675(12) 0.0337(8) Uani 1 1 d . . . . .
O3 O 0.1571(3) 0.7809(2) 0.67518(12) 0.0254(7) Uani 1 1 d . . . . .
O4 O 0.2991(3) 0.7707(2) 0.73626(12) 0.0220(7) Uani 1 1 d . . . . .
O1W O 0.5431(3) 0.3668(3) 0.81718(15) 0.0369(8) Uani 1 1 d D . . . .
H1W1 H 0.585(4) 0.331(4) 0.800(2) 0.055 Uiso 1 1 d D U . . .
H1W2 H 0.490(3) 0.376(4) 0.798(2) 0.055 Uiso 1 1 d D U . . .
O2W O -0.0587(3) 0.8421(3) 0.63093(17) 0.0406(9) Uani 1 1 d D . . . .
H2W1 H -0.001(3) 0.820(4) 0.646(2) 0.061 Uiso 1 1 d D U . . .
H2W2 H -0.034(5) 0.864(4) 0.6020(16) 0.061 Uiso 1 1 d D U . . .
O3W O 0.3204(3) 0.5360(2) 0.55851(16) 0.0334(8) Uani 1 1 d D . . . .
H3W1 H 0.287(4) 0.492(2) 0.566(3) 0.050 Uiso 1 1 d D U . . .
H3W2 H 0.284(4) 0.582(2) 0.560(3) 0.050 Uiso 1 1 d D U . . .
O4W O 0.5423(4) 0.3054(3) 0.93113(17) 0.0540(11) Uani 1 1 d D . . . .
H4W1 H 0.474(4) 0.278(5) 0.933(3) 0.081 Uiso 1 1 d D U . . .
H4W2 H 0.540(6) 0.316(5) 0.8949(12) 0.081 Uiso 1 1 d D U . . .
O5W O -0.0148(4) 0.9189(3) 0.52263(16) 0.0458(10) Uani 1 1 d D . . . .
H5W1 H -0.061(4) 0.922(5) 0.495(2) 0.069 Uiso 1 1 d D U . . .
H5W2 H 0.028(5) 0.880(4) 0.505(2) 0.069 Uiso 1 1 d D U . . .
O6W O 0.0488(6) 1.0913(3) 0.96954(19) 0.0800(18) Uani 1 1 d D . . . .
H6W1 H 0.031(9) 1.108(5) 1.0019(19) 0.120 Uiso 1 1 d D U . . .
H6W2 H 0.047(9) 1.0347(18) 0.971(3) 0.120 Uiso 1 1 d D U . . .
O7W O 0.2511(4) 0.7111(3) 0.57983(17) 0.0478(11) Uani 1 1 d D . . . .
H7W1 H 0.315(3) 0.732(3) 0.573(2) 0.072 Uiso 1 1 d D U . . .
H7W2 H 0.238(5) 0.725(5) 0.6129(14) 0.072 Uiso 1 1 d D U . . .
O8W O 0.1315(4) 0.7807(3) 0.48698(17) 0.0529(12) Uani 1 1 d D . . . .
H8W1 H 0.190(2) 0.780(4) 0.4669(15) 0.079 Uiso 1 1 d D U . . .
H8W2 H 0.159(4) 0.759(4) 0.5181(15) 0.079 Uiso 1 1 d D U . . .
O9W O 0.1999(4) 0.2010(3) 0.90987(19) 0.0546(12) Uani 1 1 d D . . . .
H9W1 H 0.160(4) 0.158(3) 0.925(2) 0.082 Uiso 1 1 d D U . . .
H9W2 H 0.152(5) 0.244(3) 0.916(3) 0.082 Uiso 1 1 d 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
N3 Fe1 N8 178.36(16) . . ?
N3 Fe1 N7 101.12(14) . . ?
N8 Fe1 N7 78.85(15) . . ?
N3 Fe1 N9 100.48(14) . . ?
N8 Fe1 N9 79.59(14) . . ?
N7 Fe1 N9 158.37(14) . . ?
N3 Fe1 N4 79.54(15) . . ?
N8 Fe1 N4 98.82(15) . . ?
N7 Fe1 N4 94.91(15) . . ?
N9 Fe1 N4 90.12(14) . . ?
N3 Fe1 N2 79.06(14) . . ?
N8 Fe1 N2 102.57(14) . . ?
N7 Fe1 N2 87.30(14) . . ?
N9 Fe1 N2 95.66(15) . . ?
N4 Fe1 N2 158.51(14) . . ?
N1 C1 C2 108.1(4) . . ?
N1 C1 H1 125.9 . . ?
C2 C1 H1 125.9 . . ?
C1 C2 C3 104.6(4) . . ?
C1 C2 H2 127.7 . . ?
C3 C2 H2 127.7 . . ?
N2 C3 C2 110.4(4) . . ?
N2 C3 C4 114.7(4) . . ?
C2 C3 C4 134.6(4) . . ?
N3 C4 C5 121.2(4) . . ?
N3 C4 C3 110.2(4) . . ?
C5 C4 C3 128.6(4) . . ?
C4 C5 C6 119.0(4) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C7 C6 C5 119.8(4) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C8 119.2(4) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
N3 C8 C7 120.3(4) . . ?
N3 C8 C9 110.8(3) . . ?
C7 C8 C9 128.9(4) . . ?
N4 C9 C10 110.7(4) . . ?
N4 C9 C8 114.5(4) . . ?
C10 C9 C8 134.7(4) . . ?
C11 C10 C9 103.8(4) . . ?
C11 C10 H10 128.1 . . ?
C9 C10 H10 128.1 . . ?
N5 C11 C10 108.4(4) . . ?
N5 C11 H11 125.8 . . ?
C10 C11 H11 125.8 . . ?
N6 C12 C13 108.3(4) . . ?
N6 C12 H12 125.9 . . ?
C13 C12 H12 125.9 . . ?
C12 C13 C14 105.1(4) . . ?
C12 C13 H13 127.5 . . ?
C14 C13 H13 127.5 . . ?
N7 C14 C13 109.8(4) . . ?
N7 C14 C15 114.0(4) . . ?
C13 C14 C15 136.2(4) . . ?
N8 C15 C16 122.1(4) . . ?
N8 C15 C14 110.5(3) . . ?
C16 C15 C14 127.4(4) . . ?
C15 C16 C17 117.6(4) . . ?
C15 C16 H16 121.2 . . ?
C17 C16 H16 121.2 . . ?
C18 C17 C16 120.5(4) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 118.8(4) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
N8 C19 C18 120.9(4) . . ?
N8 C19 C20 110.4(3) . . ?
C18 C19 C20 128.7(4) . . ?
N9 C20 C21 110.4(4) . . ?
N9 C20 C19 114.5(3) . . ?
C21 C20 C19 135.2(4) . . ?
C22 C21 C20 104.8(4) . . ?
C22 C21 H21 127.6 . . ?
C20 C21 H21 127.6 . . ?
N10 C22 C21 107.8(4) . . ?
N10 C22 H22 126.1 . . ?
C21 C22 H22 126.1 . . ?
C24 C23 C33 121.2(4) . . ?
C24 C23 H23 119.4 . . ?
C33 C23 H23 119.4 . . ?
C23 C24 C25 120.5(4) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 120.3(4) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C34 121.8(4) . . ?
C25 C26 H26 119.1 . . ?
C34 C26 H26 119.1 . . ?
C28 C27 C36 120.5(4) . . ?
C28 C27 H27 119.7 . . ?
C36 C27 H27 119.7 . . ?
C27 C28 C29 121.0(4) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C30 C29 C28 120.3(4) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C35 121.3(4) . . ?
C29 C30 H30 119.3 . . ?
C35 C30 H30 119.3 . . ?
C33 C31 C35 120.9(4) . . ?
C33 C31 C37 119.1(4) . . ?
C35 C31 C37 120.0(4) . . ?
C36 C32 C34 120.8(4) . . ?
C36 C32 C38 120.2(4) . . ?
C34 C32 C38 118.9(4) . . ?
C31 C33 C23 122.6(4) . . ?
C31 C33 C34 119.4(4) . . ?
C23 C33 C34 118.0(4) . . ?
C32 C34 C26 122.1(4) . . ?
C32 C34 C33 119.7(4) . . ?
C26 C34 C33 118.2(4) . . ?
C31 C35 C30 122.6(4) . . ?
C31 C35 C36 119.2(4) . . ?
C30 C35 C36 118.1(4) . . ?
C32 C36 C35 119.8(4) . . ?
C32 C36 C27 121.5(4) . . ?
C35 C36 C27 118.7(4) . . ?
O2 C37 O1 125.4(4) . . ?
O2 C37 C31 116.3(4) . . ?
O1 C37 C31 118.3(4) . . ?
O3 C38 O4 125.2(4) . . ?
O3 C38 C32 118.7(4) . . ?
O4 C38 C32 116.1(4) . . ?
C1 N1 N2 111.1(4) . . ?
C1 N1 H1N 129(3) . . ?
N2 N1 H1N 120(4) . . ?
N1 N2 C3 105.8(3) . . ?
N1 N2 Fe1 137.3(3) . . ?
C3 N2 Fe1 115.5(3) . . ?
C4 N3 C8 120.5(3) . . ?
C4 N3 Fe1 120.3(3) . . ?
C8 N3 Fe1 119.2(3) . . ?
N5 N4 C9 105.9(3) . . ?
N5 N4 Fe1 138.2(3) . . ?
C9 N4 Fe1 115.9(3) . . ?
N4 N5 C11 111.1(4) . . ?
N4 N5 H5N 125(3) . . ?
C11 N5 H5N 124(3) . . ?
N7 N6 C12 110.4(4) . . ?
N7 N6 H6N 124(4) . . ?
C12 N6 H6N 124(4) . . ?
N6 N7 C14 106.4(4) . . ?
N6 N7 Fe1 136.6(3) . . ?
C14 N7 Fe1 116.3(3) . . ?
C15 N8 C19 120.2(4) . . ?
C15 N8 Fe1 120.3(3) . . ?
C19 N8 Fe1 119.6(3) . . ?
N10 N9 C20 106.0(3) . . ?
N10 N9 Fe1 138.0(3) . . ?
C20 N9 Fe1 115.6(3) . . ?
N9 N10 C22 111.0(3) . . ?
N9 N10 H10N 125(3) . . ?
C22 N10 H10N 124(3) . . ?
H1W1 O1W H1W2 108(4) . . ?
H2W1 O2W H2W2 103(4) . . ?
H3W1 O3W H3W2 114(4) . . ?
H4W1 O4W H4W2 95(3) . . ?
H5W1 O5W H5W2 93(3) . . ?
H6W1 O6W H6W2 104(4) . . ?
H7W1 O7W H7W2 105(4) . . ?
H8W1 O8W H8W2 99(3) . . ?
H9W1 O9W H9W2 95(3) . . ?
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 N3 1.925(3) . ?
Fe1 N8 1.925(3) . ?
Fe1 N7 1.973(4) . ?
Fe1 N9 1.974(3) . ?
Fe1 N4 1.978(4) . ?
Fe1 N2 1.984(4) . ?
C1 N1 1.339(6) . ?
C1 C2 1.375(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.395(6) . ?
C2 H2 0.9500 . ?
C3 N2 1.347(5) . ?
C3 C4 1.457(6) . ?
C4 N3 1.347(6) . ?
C4 C5 1.382(6) . ?
C5 C6 1.394(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.392(5) . ?
C7 H7 0.9500 . ?
C8 N3 1.366(5) . ?
C8 C9 1.452(6) . ?
C9 N4 1.349(5) . ?
C9 C10 1.409(6) . ?
C10 C11 1.378(6) . ?
C10 H10 0.9500 . ?
C11 N5 1.352(5) . ?
C11 H11 0.9500 . ?
C12 N6 1.347(6) . ?
C12 C13 1.363(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(6) . ?
C13 H13 0.9500 . ?
C14 N7 1.344(5) . ?
C14 C15 1.460(6) . ?
C15 N8 1.340(5) . ?
C15 C16 1.390(6) . ?
C16 C17 1.395(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(5) . ?
C18 H18 0.9500 . ?
C19 N8 1.359(5) . ?
C19 C20 1.461(6) . ?
C20 N9 1.351(5) . ?
C20 C21 1.403(6) . ?
C21 C22 1.370(6) . ?
C21 H21 0.9500 . ?
C22 N10 1.362(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.366(6) . ?
C23 C33 1.433(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.415(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.356(6) . ?
C25 H25 0.9500 . ?
C26 C34 1.427(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.353(6) . ?
C27 C36 1.436(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.416(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.358(6) . ?
C29 H29 0.9500 . ?
C30 C35 1.427(6) . ?
C30 H30 0.9500 . ?
C31 C33 1.396(6) . ?
C31 C35 1.413(6) . ?
C31 C37 1.519(6) . ?
C32 C36 1.398(6) . ?
C32 C34 1.401(6) . ?
C32 C38 1.503(6) . ?
C33 C34 1.443(6) . ?
C35 C36 1.434(6) . ?
C37 O2 1.247(5) . ?
C37 O1 1.253(6) . ?
C38 O3 1.246(5) . ?
C38 O4 1.277(5) . ?
N1 N2 1.343(5) . ?
N1 H1N 0.88(2) . ?
N4 N5 1.337(5) . ?
N5 H5N 0.90(2) . ?
N6 N7 1.342(5) . ?
N6 H6N 0.89(3) . ?
N9 N10 1.336(5) . ?
N10 H10N 0.89(2) . ?
O1W H1W1 0.82(2) . ?
O1W H1W2 0.80(2) . ?
O2W H2W1 0.84(3) . ?
O2W H2W2 0.81(3) . ?
O3W H3W1 0.78(2) . ?
O3W H3W2 0.79(2) . ?
O4W H4W1 0.91(3) . ?
O4W H4W2 0.88(3) . ?
O5W H5W1 0.86(3) . ?
O5W H5W2 0.86(3) . ?
O6W H6W1 0.83(3) . ?
O6W H6W2 0.82(3) . ?
O7W H7W1 0.84(3) . ?
O7W H7W2 0.83(3) . ?
O8W H8W1 0.85(2) . ?
O8W H8W2 0.87(2) . ?
O9W H9W1 0.86(3) . ?
O9W H9W2 0.86(3) . ?
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 O2 0.88(2) 1.85(3) 2.675(5) 156(5) 3_567 yes
N5 H5N O1 0.90(2) 1.80(3) 2.696(5) 177(5) 1_655 yes
N6 H6N O1W 0.89(3) 1.95(3) 2.769(5) 152(5) . yes
N10 H10N O4 0.89(2) 1.84(3) 2.728(4) 174(4) . yes
O1W H1W1 O4 0.82(2) 1.86(3) 2.667(5) 167(6) 4_646 yes
O2W H2W1 O3 0.84(3) 2.09(3) 2.921(5) 171(5) . yes
O2W H2W2 O5W 0.81(3) 2.06(3) 2.859(6) 166(6) . yes
O3W H3W1 O1 0.78(2) 2.11(3) 2.884(5) 177(6) 4_546 yes
O3W H3W2 O7W 0.79(2) 1.98(3) 2.721(5) 156(5) . yes
O4W H4W1 O8W 0.91(3) 2.00(4) 2.763(6) 141(6) 2_565 yes
O4W H4W2 O1W 0.88(3) 1.99(3) 2.857(6) 169(7) . yes
O5W H5W1 O3W 0.86(3) 2.00(3) 2.836(6) 164(6) 3_466 yes
O5W H5W2 O8W 0.86(3) 1.95(3) 2.791(6) 165(6) . yes
O6W H6W1 O4W 0.83(3) 2.04(5) 2.803(6) 152(9) 3_467 yes
O6W H6W2 O2 0.82(3) 2.16(6) 2.908(6) 151(10) . yes
O7W H7W1 O4W 0.84(3) 2.01(3) 2.833(7) 167(4) 4_656 yes
O7W H7W2 O3 0.83(3) 1.95(3) 2.728(5) 157(7) . yes
O8W H8W1 O9W 0.85(2) 1.91(3) 2.738(6) 165(6) 2_564 yes
O8W H8W2 O7W 0.87(2) 1.96(3) 2.820(6) 168(5) . yes
O9W H9W1 O6W 0.86(3) 1.96(3) 2.795(7) 163(6) 1_545 yes
O9W H9W2 O2W 0.86(3) 2.13(5) 2.825(6) 137(7) 4_546 yes
