#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:40:10 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293105 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/57/7715706.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_7715706
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+, C9 H4 O6 1-, 5(H2 O)'
_chemical_formula_sum            'C31 H32 Fe N10 O11'
_chemical_formula_weight         776.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                 96.059(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1212(2)
_cell_length_b                   31.2063(8)
_cell_length_c                   13.5547(4)
_cell_measurement_reflns_used    4493
_cell_measurement_temperature    120.00(14)
_cell_measurement_theta_max      21.1290
_cell_measurement_theta_min      2.4660
_cell_volume                     3416.01(16)
_computing_cell_refinement
;
'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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_environment      N~2~
_diffrn_ambient_temperature      120.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -88.00  -11.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      -20.9575  141.0000   16.0000 77

#__ type_ start__ end____ width___ exp.time_
  2 omega  -81.00   -5.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      -20.9575  129.0000 -155.0000 76

#__ type_ start__ end____ width___ exp.time_
  3 omega    5.00   82.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       21.8950 -129.0000  130.0000 77

#__ type_ start__ end____ width___ exp.time_
  4 omega   11.00   89.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       21.8950 -141.0000  -41.0000 78

#__ type_ start__ end____ width___ exp.time_
  5 omega  -48.00   52.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      -20.9575   38.0000  -90.0000 100

#__ type_ start__ end____ width___ exp.time_
  6 omega  -99.00  -35.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      -20.9575 -178.0000   90.0000 64

#__ type_ start__ end____ width___ exp.time_
  7 omega  -90.00    1.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      -20.9575  -57.0000  -90.0000 91

#__ type_ start__ end____ width___ exp.time_
  8 omega  -99.00  -35.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      -20.9575 -178.0000 -120.0000 64

#__ type_ start__ end____ width___ exp.time_
  9 omega    0.00   91.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       21.8950   57.0000  150.0000 91

#__ type_ start__ end____ width___ exp.time_
 10 omega  -28.00   96.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       21.8950   19.0000   90.0000 124

#__ type_ start__ end____ width___ exp.time_
 11 omega  -48.00    3.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      -20.9575   38.0000   60.0000 51

#__ type_ start__ end____ width___ exp.time_
 12 omega  -10.00   93.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       21.8950   77.0000   30.0000 103

#__ type_ start__ end____ width___ exp.time_
 13 omega   35.00  100.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       21.8950  178.0000 -150.0000 65

#__ type_ start__ end____ width___ exp.time_
 14 omega    0.00   91.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       21.8950   57.0000 -120.0000 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      0.0116577000
_diffrn_orient_matrix_UB_12      0.0221660000
_diffrn_orient_matrix_UB_13      0.0100840000
_diffrn_orient_matrix_UB_21      0.0648218000
_diffrn_orient_matrix_UB_22      -0.0049391000
_diffrn_orient_matrix_UB_23      0.0375093000
_diffrn_orient_matrix_UB_31      0.0580821000
_diffrn_orient_matrix_UB_32      0.0010711000
_diffrn_orient_matrix_UB_33      -0.0354979000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2391
_diffrn_reflns_av_unetI/netI     0.2012
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            82571
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.919
_diffrn_reflns_theta_min         1.997
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       plate
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.1961
_exptl_crystal_size_mid          0.0924
_exptl_crystal_size_min          0.0090
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         9255
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1994
_refine_ls_R_factor_gt           0.0750
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0747P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.2055
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4236
_reflns_number_total             9255
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00579a2.cif
_cod_data_source_block           MRT5cgs9_corr_2
_cod_depositor_comments
'Adding full bibliography for 7715705--7715707.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7715706
_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
C1 C -0.0034(6) 0.18933(15) 0.6504(3) 0.0312(11) Uani 1 1 d . . . . .
H1 H -0.102479 0.204280 0.628577 0.037 Uiso 1 1 calc R U . . .
C2 C 0.0426(5) 0.17493(14) 0.7457(3) 0.0290(11) Uani 1 1 d . . . . .
H2 H -0.016261 0.177852 0.802330 0.035 Uiso 1 1 calc R U . . .
C3 C 0.1956(5) 0.15508(13) 0.7399(3) 0.0222(9) Uani 1 1 d . . . . .
C4 C 0.3164(5) 0.13268(13) 0.8099(3) 0.0224(9) Uani 1 1 d . . . . .
C5 C 0.3003(6) 0.12306(14) 0.9087(3) 0.0311(11) Uani 1 1 d . . . . .
H5 H 0.205237 0.131563 0.939049 0.037 Uiso 1 1 calc R U . . .
C6 C 0.4292(6) 0.10044(14) 0.9616(3) 0.0302(11) Uani 1 1 d . . . . .
H6 H 0.422269 0.093379 1.029236 0.036 Uiso 1 1 calc R U . . .
C7 C 0.5675(5) 0.08816(13) 0.9162(3) 0.0259(10) Uani 1 1 d . . . . .
H7 H 0.655150 0.072574 0.951740 0.031 Uiso 1 1 calc R U . . .
C8 C 0.5740(5) 0.09936(13) 0.8170(3) 0.0243(10) Uani 1 1 d . . . . .
C9 C 0.7040(5) 0.08956(13) 0.7544(3) 0.0249(10) Uani 1 1 d . . . . .
C10 C 0.8544(6) 0.06739(14) 0.7672(4) 0.0337(12) Uani 1 1 d . . . . .
H10 H 0.905052 0.054117 0.825816 0.040 Uiso 1 1 calc R U . . .
C11 C 0.9124(6) 0.06927(15) 0.6747(4) 0.0343(12) Uani 1 1 d . . . . .
H11 H 1.012302 0.056840 0.657481 0.041 Uiso 1 1 calc R U . . .
C12 C 0.6681(5) 0.25627(14) 0.6581(3) 0.0261(10) Uani 1 1 d . . . . .
H12 H 0.714439 0.280726 0.692344 0.031 Uiso 1 1 calc R U . . .
C13 C 0.6411(5) 0.25153(14) 0.5573(3) 0.0276(10) Uani 1 1 d . . . . .
H13 H 0.665107 0.271592 0.508132 0.033 Uiso 1 1 calc R U . . .
C14 C 0.5701(5) 0.21059(14) 0.5421(3) 0.0233(10) Uani 1 1 d . . . . .
C15 C 0.5145(5) 0.18409(14) 0.4568(3) 0.0237(10) Uani 1 1 d . . . . .
C16 C 0.5170(5) 0.19376(15) 0.3576(3) 0.0276(10) Uani 1 1 d . . . . .
H16 H 0.554742 0.220933 0.337784 0.033 Uiso 1 1 calc R U . . .
C17 C 0.4634(6) 0.16307(15) 0.2872(3) 0.0303(11) Uani 1 1 d . . . . .
H17 H 0.466238 0.168992 0.218645 0.036 Uiso 1 1 calc R U . . .
C18 C 0.4056(6) 0.12363(15) 0.3171(3) 0.0317(11) Uani 1 1 d . . . . .
H18 H 0.367277 0.102451 0.269793 0.038 Uiso 1 1 calc R U . . .
C19 C 0.4057(5) 0.11621(14) 0.4181(3) 0.0249(10) Uani 1 1 d . . . . .
C20 C 0.3539(5) 0.07730(14) 0.4656(3) 0.0270(10) Uani 1 1 d . . . . .
C21 C 0.2939(6) 0.03738(14) 0.4333(4) 0.0333(11) Uani 1 1 d . . . . .
H21 H 0.271673 0.027685 0.366780 0.040 Uiso 1 1 calc R U . . .
C22 C 0.2739(6) 0.01500(15) 0.5186(4) 0.0346(12) Uani 1 1 d . . . . .
H22 H 0.235593 -0.013667 0.522086 0.042 Uiso 1 1 calc R U . . .
C23 C 0.9312(5) 0.20544(14) 0.3345(3) 0.0252(10) Uani 1 1 d . . . . .
C24 C 0.8923(5) 0.18550(13) 0.2341(3) 0.0224(10) Uani 1 1 d . . . . .
C25 C 0.9688(5) 0.14681(13) 0.2154(3) 0.0230(10) Uani 1 1 d . . . . .
H25 H 1.035478 0.132892 0.267610 0.028 Uiso 1 1 calc R U . . .
C26 C 0.9494(5) 0.12821(13) 0.1219(3) 0.0206(9) Uani 1 1 d . . . . .
C27 C 1.0269(6) 0.08533(14) 0.1052(3) 0.0272(10) Uani 1 1 d . . . . .
C28 C 0.8518(5) 0.14863(13) 0.0462(3) 0.0233(10) Uani 1 1 d . . . . .
H28 H 0.841767 0.136747 -0.018647 0.028 Uiso 1 1 calc R U . . .
C29 C 0.7684(5) 0.18623(13) 0.0638(3) 0.0211(9) Uani 1 1 d . . . . .
C30 C 0.6602(6) 0.20512(14) -0.0209(3) 0.0263(10) Uani 1 1 d . . . . .
C31 C 0.7869(5) 0.20447(14) 0.1585(3) 0.0229(10) Uani 1 1 d . . . . .
H31 H 0.727829 0.229776 0.171448 0.028 Uiso 1 1 calc R U . . .
Fe1 Fe 0.45892(8) 0.13330(2) 0.62594(4) 0.02219(18) Uani 1 1 d . . . . .
N1 N 0.1169(5) 0.17844(11) 0.5939(3) 0.0247(8) Uani 1 1 d D . . . .
H1N H 0.105(7) 0.1855(17) 0.5292(18) 0.07(2) Uiso 1 1 d D . . . .
N2 N 0.2398(4) 0.15709(11) 0.6463(2) 0.0232(8) Uani 1 1 d . . . . .
N3 N 0.4496(4) 0.12087(11) 0.7650(3) 0.0245(8) Uani 1 1 d . . . . .
N4 N 0.6746(4) 0.10464(11) 0.6605(3) 0.0247(8) Uani 1 1 d . . . . .
N5 N 0.8038(5) 0.09157(12) 0.6137(3) 0.0297(9) Uani 1 1 d D . . . .
H5N H 0.816(6) 0.1008(15) 0.552(2) 0.052(17) Uiso 1 1 d D . . . .
N6 N 0.6169(5) 0.21974(12) 0.7006(3) 0.0262(9) Uani 1 1 d D . . . .
H6N H 0.631(6) 0.2160(15) 0.7664(15) 0.046(16) Uiso 1 1 d D . . . .
N7 N 0.5557(4) 0.19157(11) 0.6310(2) 0.0237(8) Uani 1 1 d . . . . .
N8 N 0.4595(4) 0.14579(11) 0.4861(3) 0.0233(8) Uani 1 1 d . . . . .
N9 N 0.3675(4) 0.07943(11) 0.5659(3) 0.0253(8) Uani 1 1 d . . . . .
N10 N 0.3185(5) 0.04104(12) 0.5968(3) 0.0284(9) Uani 1 1 d D . . . .
H10N H 0.312(5) 0.0349(13) 0.6613(16) 0.025(12) Uiso 1 1 d D . . . .
O1 O 0.8796(4) 0.24299(9) 0.3482(2) 0.0277(7) Uani 1 1 d . . . . .
O2 O 1.0168(4) 0.18383(10) 0.3989(2) 0.0398(9) Uani 1 1 d . . . . .
O3 O 1.1142(4) 0.06827(10) 0.1770(2) 0.0336(8) Uani 1 1 d . . . . .
O4 O 0.9964(4) 0.06887(9) 0.0207(2) 0.0320(8) Uani 1 1 d . . . . .
O5 O 0.5339(4) 0.22692(10) 0.0019(2) 0.0290(7) Uani 1 1 d . . . . .
H5O H 0.463(8) 0.2404(19) -0.067(5) 0.09(2) Uiso 1 1 d . . . . .
O6 O 0.6938(4) 0.19865(10) -0.1067(2) 0.0354(8) Uani 1 1 d . . . . .
O1W O 0.6630(4) -0.00942(12) 0.2174(2) 0.0358(8) Uani 1 1 d D . . . .
H1W1 H 0.712(5) -0.0113(17) 0.169(3) 0.054 Uiso 1 1 d D U . . .
H1W2 H 0.568(3) -0.0015(17) 0.199(3) 0.054 Uiso 1 1 d D U . . .
O2W O 0.8144(4) -0.00706(10) 0.0497(3) 0.0358(8) Uani 1 1 d D . . . .
H2W1 H 0.871(4) -0.0268(9) 0.031(3) 0.054 Uiso 1 1 d D U . . .
H2W2 H 0.876(5) 0.0137(9) 0.051(4) 0.054 Uiso 1 1 d D U . . .
O3W O 0.8267(5) 0.11093(12) 0.4263(3) 0.0474(10) Uani 1 1 d D . . . .
H3W1 H 0.840(7) 0.0916(12) 0.386(3) 0.071 Uiso 1 1 d D U . . .
H3W2 H 0.889(6) 0.1302(12) 0.412(4) 0.071 Uiso 1 1 d D U . . .
O4W O 0.9010(5) 0.04303(12) 0.3175(3) 0.0457(10) Uani 1 1 d D . . . .
H4W1 H 0.820(4) 0.0316(17) 0.284(3) 0.069 Uiso 1 1 d D U . . .
H4W2 H 0.960(5) 0.0505(17) 0.274(3) 0.069 Uiso 1 1 d D U . . .
O5W O 0.3749(5) 0.02001(14) 0.1360(3) 0.0500(10) Uani 1 1 d D . . . .
H5W1 H 0.295(5) 0.0339(16) 0.154(3) 0.075 Uiso 1 1 d D U . . .
H5W2 H 0.339(6) 0.0125(17) 0.080(2) 0.075 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
N1 C1 C2 108.0(4) . . ?
N1 C1 H1 126.0 . . ?
C2 C1 H1 126.0 . . ?
C1 C2 C3 104.2(4) . . ?
C1 C2 H2 127.9 . . ?
C3 C2 H2 127.9 . . ?
N2 C3 C2 111.0(4) . . ?
N2 C3 C4 113.7(4) . . ?
C2 C3 C4 135.4(4) . . ?
N3 C4 C5 122.5(4) . . ?
N3 C4 C3 110.6(4) . . ?
C5 C4 C3 126.9(4) . . ?
C4 C5 C6 117.5(4) . . ?
C4 C5 H5 121.2 . . ?
C6 C5 H5 121.2 . . ?
C7 C6 C5 120.6(4) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 118.2(4) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 H7 120.9 . . ?
N3 C8 C7 121.7(4) . . ?
N3 C8 C9 110.5(4) . . ?
C7 C8 C9 127.8(4) . . ?
N4 C9 C10 110.8(4) . . ?
N4 C9 C8 114.1(4) . . ?
C10 C9 C8 135.1(4) . . ?
C11 C10 C9 104.0(4) . . ?
C11 C10 H10 128.0 . . ?
C9 C10 H10 128.0 . . ?
N5 C11 C10 108.4(4) . . ?
N5 C11 H11 125.8 . . ?
C10 C11 H11 125.8 . . ?
N6 C12 C13 107.9(4) . . ?
N6 C12 H12 126.0 . . ?
C13 C12 H12 126.0 . . ?
C12 C13 C14 105.4(4) . . ?
C12 C13 H13 127.3 . . ?
C14 C13 H13 127.3 . . ?
N7 C14 C13 109.8(4) . . ?
N7 C14 C15 114.1(4) . . ?
C13 C14 C15 136.2(4) . . ?
N8 C15 C16 121.2(4) . . ?
N8 C15 C14 110.8(4) . . ?
C16 C15 C14 127.9(4) . . ?
C15 C16 C17 118.9(4) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C16 C17 C18 120.0(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 118.0(4) . . ?
C19 C18 H18 121.0 . . ?
C17 C18 H18 121.0 . . ?
N8 C19 C18 121.8(4) . . ?
N8 C19 C20 111.0(4) . . ?
C18 C19 C20 127.2(4) . . ?
N9 C20 C21 110.4(4) . . ?
N9 C20 C19 113.9(4) . . ?
C21 C20 C19 135.7(4) . . ?
C22 C21 C20 105.0(4) . . ?
C22 C21 H21 127.5 . . ?
C20 C21 H21 127.5 . . ?
N10 C22 C21 107.9(4) . . ?
N10 C22 H22 126.0 . . ?
C21 C22 H22 126.0 . . ?
O2 C23 O1 124.3(4) . . ?
O2 C23 C24 117.2(4) . . ?
O1 C23 C24 118.5(4) . . ?
C25 C24 C31 119.0(4) . . ?
C25 C24 C23 118.0(4) . . ?
C31 C24 C23 123.0(4) . . ?
C26 C25 C24 121.3(4) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C28 C26 C25 119.0(4) . . ?
C28 C26 C27 120.9(4) . . ?
C25 C26 C27 120.0(4) . . ?
O4 C27 O3 124.9(4) . . ?
O4 C27 C26 117.1(4) . . ?
O3 C27 C26 118.0(4) . . ?
C26 C28 C29 121.0(4) . . ?
C26 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C28 C29 C31 119.6(4) . . ?
C28 C29 C30 117.5(4) . . ?
C31 C29 C30 122.9(4) . . ?
O6 C30 O5 124.6(4) . . ?
O6 C30 C29 119.2(4) . . ?
O5 C30 C29 116.2(4) . . ?
C24 C31 C29 120.0(4) . . ?
C24 C31 H31 120.0 . . ?
C29 C31 H31 120.0 . . ?
N3 Fe1 N8 177.89(15) . . ?
N3 Fe1 N2 79.07(14) . . ?
N8 Fe1 N2 99.01(14) . . ?
N3 Fe1 N9 100.30(15) . . ?
N8 Fe1 N9 78.91(15) . . ?
N2 Fe1 N9 94.15(14) . . ?
N3 Fe1 N4 78.64(14) . . ?
N8 Fe1 N4 103.28(14) . . ?
N2 Fe1 N4 157.71(14) . . ?
N9 Fe1 N4 89.88(15) . . ?
N3 Fe1 N7 101.94(14) . . ?
N8 Fe1 N7 78.88(14) . . ?
N2 Fe1 N7 90.58(14) . . ?
N9 Fe1 N7 157.75(14) . . ?
N4 Fe1 N7 93.94(14) . . ?
N2 N1 C1 111.7(4) . . ?
N2 N1 H1N 130(4) . . ?
C1 N1 H1N 119(4) . . ?
N1 N2 C3 105.2(3) . . ?
N1 N2 Fe1 138.2(3) . . ?
C3 N2 Fe1 116.5(3) . . ?
C4 N3 C8 119.5(4) . . ?
C4 N3 Fe1 120.1(3) . . ?
C8 N3 Fe1 120.3(3) . . ?
N5 N4 C9 105.6(4) . . ?
N5 N4 Fe1 137.7(3) . . ?
C9 N4 Fe1 116.4(3) . . ?
C11 N5 N4 111.2(4) . . ?
C11 N5 H5N 128(3) . . ?
N4 N5 H5N 121(3) . . ?
N7 N6 C12 110.9(4) . . ?
N7 N6 H6N 128(3) . . ?
C12 N6 H6N 121(3) . . ?
N6 N7 C14 106.0(3) . . ?
N6 N7 Fe1 137.8(3) . . ?
C14 N7 Fe1 116.2(3) . . ?
C19 N8 C15 120.0(4) . . ?
C19 N8 Fe1 119.9(3) . . ?
C15 N8 Fe1 120.0(3) . . ?
N10 N9 C20 105.9(4) . . ?
N10 N9 Fe1 137.8(3) . . ?
C20 N9 Fe1 116.3(3) . . ?
N9 N10 C22 110.8(4) . . ?
N9 N10 H10N 123(3) . . ?
C22 N10 H10N 127(3) . . ?
C30 O5 H5O 110(3) . . ?
H1W1 O1W H1W2 108(3) . . ?
H2W1 O2W H2W2 104(3) . . ?
H3W1 O3W H3W2 104(3) . . ?
H4W1 O4W H4W2 103(3) . . ?
H5W1 O5W H5W2 102(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
C1 N1 1.347(5) . ?
C1 C2 1.382(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.398(6) . ?
C2 H2 0.9500 . ?
C3 N2 1.356(5) . ?
C3 C4 1.468(6) . ?
C4 N3 1.347(5) . ?
C4 C5 1.392(6) . ?
C5 C6 1.396(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.396(6) . ?
C7 H7 0.9500 . ?
C8 N3 1.349(5) . ?
C8 C9 1.455(6) . ?
C9 N4 1.353(5) . ?
C9 C10 1.398(6) . ?
C10 C11 1.387(6) . ?
C10 H10 0.9500 . ?
C11 N5 1.339(6) . ?
C11 H11 0.9500 . ?
C12 N6 1.362(5) . ?
C12 C13 1.368(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.408(6) . ?
C13 H13 0.9500 . ?
C14 N7 1.360(5) . ?
C14 C15 1.453(6) . ?
C15 N8 1.350(5) . ?
C15 C16 1.381(6) . ?
C16 C17 1.389(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(6) . ?
C18 H18 0.9500 . ?
C19 N8 1.344(5) . ?
C19 C20 1.457(6) . ?
C20 N9 1.354(5) . ?
C20 C21 1.391(6) . ?
C21 C22 1.375(6) . ?
C21 H21 0.9500 . ?
C22 N10 1.354(6) . ?
C22 H22 0.9500 . ?
C23 O2 1.254(5) . ?
C23 O1 1.265(5) . ?
C23 C24 1.499(6) . ?
C24 C25 1.393(6) . ?
C24 C31 1.396(6) . ?
C25 C26 1.387(5) . ?
C25 H25 0.9500 . ?
C26 C28 1.384(6) . ?
C26 C27 1.506(6) . ?
C27 O4 1.256(5) . ?
C27 O3 1.260(5) . ?
C28 C29 1.388(6) . ?
C28 H28 0.9500 . ?
C29 C31 1.399(6) . ?
C29 C30 1.490(6) . ?
C30 O6 1.240(5) . ?
C30 O5 1.295(5) . ?
C31 H31 0.9500 . ?
Fe1 N3 1.934(3) . ?
Fe1 N8 1.936(4) . ?
Fe1 N2 1.974(3) . ?
Fe1 N9 1.978(4) . ?
Fe1 N4 1.978(4) . ?
Fe1 N7 1.979(4) . ?
N1 N2 1.340(5) . ?
N1 H1N 0.901(19) . ?
N4 N5 1.346(5) . ?
N5 H5N 0.901(19) . ?
N6 N7 1.346(5) . ?
N6 H6N 0.895(19) . ?
N9 N10 1.343(5) . ?
N10 H10N 0.901(18) . ?
O5 H5O 1.12(7) . ?
O1W H1W1 0.802(18) . ?
O1W H1W2 0.824(19) . ?
O2W H2W1 0.825(18) . ?
O2W H2W2 0.818(18) . ?
O3W H3W1 0.832(19) . ?
O3W H3W2 0.823(19) . ?
O4W H4W1 0.838(19) . ?
O4W H4W2 0.832(19) . ?
O5W H5W1 0.839(19) . ?
O5W H5W2 0.821(18) . ?
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 0.901(19) 1.83(3) 2.688(5) 157(5) 1_455 yes
N5 H5N O3W 0.901(19) 1.74(2) 2.637(5) 171(5) . yes
N6 H6N O6 0.895(19) 1.82(2) 2.702(5) 166(5) 1_556 yes
N10 H10N O1W 0.901(18) 1.82(2) 2.694(5) 163(4) 3_656 yes
O5 H5O O1 1.12(7) 1.38(7) 2.499(4) 179(6) 4_565 yes
O1W H1W1 O2W 0.802(18) 1.90(2) 2.697(4) 171(5) . yes
O1W H1W2 O5W 0.824(19) 1.83(2) 2.644(5) 169(5) . yes
O2W H2W1 O4 0.825(18) 1.88(2) 2.702(4) 176(4) 3_755 yes
O2W H2W2 O4 0.818(18) 2.04(2) 2.842(4) 166(6) . yes
O3W H3W1 O4W 0.832(19) 1.87(2) 2.686(5) 167(6) . yes
O3W H3W2 O2 0.823(19) 1.987(19) 2.796(5) 168(5) . yes
O4W H4W1 O1W 0.838(19) 1.96(2) 2.775(5) 164(6) . yes
O4W H4W2 O3 0.832(19) 1.987(19) 2.818(5) 177(5) . yes
O5W H5W1 O3 0.839(19) 1.87(2) 2.703(5) 172(5) 1_455 yes
O5W H5W2 O2W 0.821(18) 2.05(2) 2.836(5) 160(4) 3_655 yes
