# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_form2
_database_code_depnum_ccdc_archive 'CCDC 2031041'
loop_
_audit_author_name
_audit_author_address
'Koen Robeyns'
;Universite catholique de Louvain
Belgium
;
_audit_update_record             
;
2020-09-09 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H12 Fe N14 O4'
_chemical_formula_sum            'C6 H12 Fe N14 O4'
_chemical_formula_weight         400.15

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   6.0747(3)
_cell_length_b                   11.1004(4)
_cell_length_c                   21.2369(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.218(4)
_cell_angle_gamma                90
_cell_volume                     1417.34(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4585
_cell_measurement_theta_min      1.9339
_cell_measurement_theta_max      25.6797

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    1.121
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.77539
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?




_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rigaku UltraX 18 rotating anode'
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '125 images, ΔΦ 1.5°'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1337
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.671
_diffrn_reflns_theta_max         25.737
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             1337
_reflns_number_gt                1335
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;

'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'
;


_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0278P)²+2.9383P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1337
_refine_ls_number_parameters     115
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0618
_refine_ls_wR_factor_gt          0.0618
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_restrained_S_all      1.143
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.000000 0.34961(4) 0.250000 0.00848(13) Uani 1 2 d S T P . .
O2 O -0.2227(3) 0.21324(16) 0.21625(8) 0.0182(4) Uani 1 1 d . . . . .
H2A H -0.248408 0.150633 0.236174 0.027 Uiso 1 1 d R U . . .
H2B H -0.293460 0.203427 0.179651 0.027 Uiso 1 1 d R U . . .
O3 O 0.2352(3) 0.49293(14) 0.28526(7) 0.0122(4) Uani 1 1 d . . . . .
H3A H 0.213550 0.517393 0.321303 0.018 Uiso 1 1 d R U . . .
H3B H 0.370190 0.473415 0.290099 0.018 Uiso 1 1 d R U . . .
N4 N 0.1360(3) 0.36095(18) 0.16009(9) 0.0107(4) Uani 1 1 d . . . . .
N5 N 0.3347(4) 0.4187(2) 0.15495(10) 0.0127(4) Uani 1 1 d . . . . .
C6 C 0.3470(4) 0.4284(2) 0.09443(11) 0.0126(5) Uani 1 1 d . . . . .
H6 H 0.465590 0.465730 0.077078 0.015 Uiso 1 1 calc R U . . .
N7 N 0.1649(4) 0.37714(17) 0.05958(9) 0.0106(4) Uani 1 1 d . . . . .
C8 C 0.0384(4) 0.3357(2) 0.10260(11) 0.0113(5) Uani 1 1 d . . . . .
H8 H -0.099514 0.294708 0.092603 0.014 Uiso 1 1 calc R U . . .
C9 C 0.1187(5) 0.3727(2) -0.00734(10) 0.0100(4) Uani 1 1 d . . . . .
N10 N 0.2467(4) 0.4266(2) -0.04441(9) 0.0134(4) Uani 1 1 d . . . . .
N11 N 0.1450(4) 0.40088(18) -0.10343(10) 0.0131(5) Uani 1 1 d . . . . .
N12 N -0.0338(4) 0.3360(2) -0.10011(10) 0.0156(5) Uani 1 1 d . . . . .
N13 N -0.0558(4) 0.3161(2) -0.03885(10) 0.0161(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O2 2.0875(18) . ?
Fe1 O2 2.0875(17) 2 ?
Fe1 N4 2.1897(19) . ?
Fe1 N4 2.1897(19) 2 ?
Fe1 O3 2.1972(16) 2 ?
Fe1 O3 2.1972(17) . ?
O2 H2A 0.8398 . ?
O2 H2B 0.8399 . ?
O3 H3A 0.8401 . ?
O3 H3B 0.8400 . ?
N4 C8 1.309(3) . ?
N4 N5 1.385(3) . ?
N5 C6 1.303(3) . ?
C6 N7 1.364(3) . ?
C6 H6 0.9500 . ?
N7 C8 1.356(3) . ?
N7 C9 1.410(3) . ?
C8 H8 0.9500 . ?
C9 N10 1.326(3) . ?
C9 N13 1.328(3) . ?
N10 N11 1.346(3) . ?
N11 N12 1.314(3) . ?
N12 N13 1.345(3) . ?

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
O2 Fe1 O2 87.04(10) . 2 ?
O2 Fe1 N4 92.81(7) . . ?
O2 Fe1 N4 91.97(7) 2 . ?
O2 Fe1 N4 91.97(7) . 2 ?
O2 Fe1 N4 92.81(7) 2 2 ?
N4 Fe1 N4 173.41(11) . 2 ?
O2 Fe1 O3 92.87(6) . 2 ?
O2 Fe1 O3 179.78(7) 2 2 ?
N4 Fe1 O3 88.23(7) . 2 ?
N4 Fe1 O3 86.99(7) 2 2 ?
O2 Fe1 O3 179.78(7) . . ?
O2 Fe1 O3 92.87(6) 2 . ?
N4 Fe1 O3 86.99(7) . . ?
N4 Fe1 O3 88.23(7) 2 . ?
O3 Fe1 O3 87.22(9) 2 . ?
Fe1 O2 H2A 125.8 . . ?
Fe1 O2 H2B 129.3 . . ?
H2A O2 H2B 104.6 . . ?
Fe1 O3 H3A 111.4 . . ?
Fe1 O3 H3B 115.5 . . ?
H3A O3 H3B 104.4 . . ?
C8 N4 N5 108.03(19) . . ?
C8 N4 Fe1 128.60(16) . . ?
N5 N4 Fe1 122.49(15) . . ?
C6 N5 N4 106.8(2) . . ?
N5 C6 N7 110.1(2) . . ?
N5 C6 H6 124.9 . . ?
N7 C6 H6 124.9 . . ?
C8 N7 C6 105.65(19) . . ?
C8 N7 C9 128.1(2) . . ?
C6 N7 C9 126.2(2) . . ?
N4 C8 N7 109.3(2) . . ?
N4 C8 H8 125.3 . . ?
N7 C8 H8 125.3 . . ?
N10 C9 N13 114.1(2) . . ?
N10 C9 N7 122.2(2) . . ?
N13 C9 N7 123.7(2) . . ?
C9 N10 N11 103.1(2) . . ?
N12 N11 N10 109.8(2) . . ?
N11 N12 N13 109.8(2) . . ?
C9 N13 N12 103.1(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N4 N5 C6 1.4(3) . . . . ?
Fe1 N4 N5 C6 -168.66(17) . . . . ?
N4 N5 C6 N7 -1.1(3) . . . . ?
N5 C6 N7 C8 0.4(3) . . . . ?
N5 C6 N7 C9 178.7(2) . . . . ?
N5 N4 C8 N7 -1.2(3) . . . . ?
Fe1 N4 C8 N7 168.07(16) . . . . ?
C6 N7 C8 N4 0.5(3) . . . . ?
C9 N7 C8 N4 -177.7(2) . . . . ?
C8 N7 C9 N10 173.5(2) . . . . ?
C6 N7 C9 N10 -4.4(4) . . . . ?
C8 N7 C9 N13 -5.7(4) . . . . ?
C6 N7 C9 N13 176.4(2) . . . . ?
N13 C9 N10 N11 -0.5(3) . . . . ?
N7 C9 N10 N11 -179.8(2) . . . . ?
C9 N10 N11 N12 0.5(3) . . . . ?
N10 N11 N12 N13 -0.3(3) . . . . ?
N10 C9 N13 N12 0.3(3) . . . . ?
N7 C9 N13 N12 179.6(2) . . . . ?
N11 N12 N13 C9 0.0(2) . . . . ?

_refine_diff_density_max         0.415
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.063


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: water'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_yg_guo_sens_ndl
_database_code_depnum_ccdc_archive 'CCDC 2031042'
loop_
_audit_author_name
_audit_author_address
'Koen Robeyns'
;Universite catholique de Louvain
Belgium
;
_audit_update_record             
;
2020-09-09 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H12 Fe N14 O4, 5(H2 O)'
_chemical_formula_sum            'C6 H22 Fe N14 O9'
_chemical_formula_weight         490.22

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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'

_cell_length_a                   6.8715(7)
_cell_length_b                   12.8192(16)
_cell_length_c                   22.670(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.870(9)
_cell_angle_gamma                90
_cell_volume                     1982.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1759
_cell_measurement_theta_min      3.2140
_cell_measurement_theta_max      24.0240

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.835
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.07656
_exptl_absorpt_correction_T_max  1.00000
_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.
;
_exptl_absorpt_special_details   ?



_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rigaku UltraX 18 rotating anode'
_diffrn_radiation_monochromator  'Xenocs Fox3D mirror'
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '120 images, ΔΦ 2.0° '
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4415
_diffrn_reflns_av_unetI/netI     0.1836
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.146
_diffrn_reflns_theta_max         24.471
_diffrn_reflns_theta_full        24.471
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             4415
_reflns_number_gt                2339
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       MAR
_computing_cell_refinement       
;
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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_atom_sites_solution_primary     'dual space'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;
'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'
;



_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0680P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4415
_refine_ls_number_parameters     326
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1449
_refine_ls_R_factor_gt           0.0764
_refine_ls_wR_factor_ref         0.1734
_refine_ls_wR_factor_gt          0.1468
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.43118(17) 0.75867(13) 0.74550(7) 0.0184(4) Uani 1 1 d . . . . .
O2 O 0.1658(10) 0.8352(5) 0.7201(3) 0.0259(19) Uani 1 1 d D . . . .
H2A H 0.102(12) 0.857(6) 0.747(3) 0.039 Uiso 1 1 d D U . . .
H2B H 0.176(13) 0.887(4) 0.698(3) 0.039 Uiso 1 1 d D U . . .
O3 O 0.6040(9) 0.8861(6) 0.7293(3) 0.0285(18) Uani 1 1 d D . . . .
H3A H 0.620(12) 0.912(8) 0.6961(19) 0.043 Uiso 1 1 d D U . . .
H3B H 0.704(8) 0.902(8) 0.752(3) 0.043 Uiso 1 1 d D U . . .
O4 O 0.6830(9) 0.6640(7) 0.7754(3) 0.035(2) Uani 1 1 d D . . . .
H4A H 0.777(8) 0.654(9) 0.756(3) 0.052 Uiso 1 1 d D U . . .
H4B H 0.735(11) 0.672(9) 0.8106(14) 0.052 Uiso 1 1 d D U . . .
O5 O 0.2539(11) 0.6370(5) 0.7689(4) 0.033(2) Uani 1 1 d D . . . .
H5A H 0.167(11) 0.617(7) 0.742(3) 0.050 Uiso 1 1 d D U . . .
H5B H 0.284(13) 0.585(5) 0.791(4) 0.050 Uiso 1 1 d D U . . .
N11 N 0.4363(10) 0.8137(6) 0.8369(4) 0.018(2) Uani 1 1 d . . . . .
N12 N 0.4870(11) 0.9125(6) 0.8569(4) 0.019(2) Uani 1 1 d . . . . .
C13 C 0.4771(12) 0.9140(8) 0.9133(5) 0.020(2) Uani 1 1 d . . . . .
H13 H 0.505147 0.972955 0.938258 0.024 Uiso 1 1 calc R U . . .
N14 N 0.4209(10) 0.8192(6) 0.9321(3) 0.015(2) Uani 1 1 d . . . . .
C15 C 0.4011(12) 0.7610(9) 0.8829(4) 0.023(2) Uani 1 1 d . . . . .
H15 H 0.365397 0.689390 0.881866 0.027 Uiso 1 1 calc R U . . .
C16 C 0.3967(13) 0.7883(9) 0.9913(5) 0.022(3) Uani 1 1 d . . . . .
N17 N 0.4318(11) 0.8517(7) 1.0363(4) 0.028(2) Uani 1 1 d . . . . .
N18 N 0.3896(11) 0.7925(7) 1.0825(4) 0.027(2) Uani 1 1 d . . . . .
N19 N 0.3296(11) 0.7007(7) 1.0631(4) 0.025(2) Uani 1 1 d . . . . .
N20 N 0.3348(12) 0.6952(7) 1.0030(4) 0.024(2) Uani 1 1 d . . . . .
N21 N 0.4242(11) 0.6999(6) 0.6553(4) 0.022(2) Uani 1 1 d . . . . .
N22 N 0.4543(10) 0.5973(7) 0.6397(4) 0.023(2) Uani 1 1 d . . . . .
C23 C 0.4476(12) 0.5951(8) 0.5829(5) 0.017(2) Uani 1 1 d . U . . .
H23 H 0.469307 0.534132 0.560785 0.020 Uiso 1 1 calc R U . . .
N24 N 0.4059(10) 0.6899(7) 0.5582(4) 0.021(2) Uani 1 1 d . . . . .
C25 C 0.3932(11) 0.7524(9) 0.6053(4) 0.019(2) Uani 1 1 d . . . . .
H25 H 0.365479 0.824950 0.602672 0.022 Uiso 1 1 calc R U . . .
C26 C 0.3976(13) 0.7162(8) 0.4980(4) 0.016(2) Uani 1 1 d . U . . .
N27 N 0.4429(11) 0.6495(7) 0.4572(4) 0.021(2) Uani 1 1 d . U . . .
N28 N 0.4165(10) 0.7068(8) 0.4063(4) 0.023(2) Uani 1 1 d . U . . .
N29 N 0.3592(11) 0.8028(7) 0.4179(4) 0.026(2) Uani 1 1 d . . . . .
N30 N 0.3420(11) 0.8106(7) 0.4764(4) 0.026(2) Uani 1 1 d . . . . .
O31 O 0.5576(11) 0.4082(6) 0.6985(3) 0.0247(17) Uani 1 1 d D . . . .
H31A H 0.532(14) 0.464(3) 0.679(3) 0.037 Uiso 1 1 d D U . . .
H31B H 0.548(14) 0.361(4) 0.673(3) 0.037 Uiso 1 1 d D U . . .
O32 O 0.9260(10) 0.6043(6) 0.6960(3) 0.0237(18) Uani 1 1 d D . . . .
H32A H 0.948(14) 0.541(2) 0.689(4) 0.036 Uiso 1 1 d D U . . .
H32B H 0.918(14) 0.633(6) 0.6626(18) 0.036 Uiso 1 1 d D U . . .
O33 O 0.6973(11) 0.9673(6) 0.6244(3) 0.0318(19) Uani 1 1 d D . . . .
H33A H 0.722(13) 0.919(5) 0.602(3) 0.048 Uiso 1 1 d D U . . .
H33B H 0.626(13) 1.009(6) 0.603(3) 0.048 Uiso 1 1 d D U . . .
O34 O 0.3022(12) 0.9962(6) 0.5468(3) 0.041(2) Uani 1 1 d D . . . .
H34A H 0.246(14) 1.049(5) 0.531(4) 0.062 Uiso 1 1 d D U . . .
H34B H 0.322(16) 0.958(6) 0.518(3) 0.062 Uiso 1 1 d D U . . .
O35 O 0.1039(11) 0.9999(6) 0.6420(3) 0.034(2) Uani 1 1 d D . . . .
H35A H 0.157(11) 0.995(9) 0.610(2) 0.051 Uiso 1 1 d D U . . .
H35B H -0.017(3) 1.002(9) 0.630(4) 0.051 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O3 2.078(7) . ?
Fe1 O5 2.086(7) . ?
Fe1 O2 2.090(7) . ?
Fe1 O4 2.155(7) . ?
Fe1 N21 2.174(9) . ?
Fe1 N11 2.185(8) . ?
O2 H2A 0.841(12) . ?
O2 H2B 0.840(12) . ?
O3 H3A 0.838(12) . ?
O3 H3B 0.837(12) . ?
O4 H4A 0.840(12) . ?
O4 H4B 0.840(12) . ?
O5 H5A 0.836(12) . ?
O5 H5B 0.837(12) . ?
N11 C15 1.289(12) . ?
N11 N12 1.375(11) . ?
N12 C13 1.289(12) . ?
C13 N14 1.358(12) . ?
C13 H13 0.9500 . ?
N14 C15 1.335(11) . ?
N14 C16 1.427(12) . ?
C15 H15 0.9500 . ?
C16 N17 1.304(13) . ?
C16 N20 1.306(12) . ?
N17 N18 1.354(11) . ?
N18 N19 1.306(11) . ?
N19 N20 1.369(11) . ?
N21 C25 1.315(12) . ?
N21 N22 1.384(11) . ?
N22 C23 1.283(12) . ?
C23 N24 1.354(12) . ?
C23 H23 0.9500 . ?
N24 C25 1.345(12) . ?
N24 C26 1.402(12) . ?
C25 H25 0.9500 . ?
C26 N27 1.323(12) . ?
C26 N30 1.344(12) . ?
N27 N28 1.360(11) . ?
N28 N29 1.327(11) . ?
N29 N30 1.349(11) . ?
O31 H31A 0.841(12) . ?
O31 H31B 0.839(12) . ?
O32 H32A 0.840(12) . ?
O32 H32B 0.839(12) . ?
O33 H33A 0.839(12) . ?
O33 H33B 0.840(12) . ?
O34 H34A 0.840(12) . ?
O34 H34B 0.839(12) . ?
O35 H35A 0.843(12) . ?
O35 H35B 0.844(12) . ?

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
O3 Fe1 O5 175.0(3) . . ?
O3 Fe1 O2 94.6(3) . . ?
O5 Fe1 O2 84.5(3) . . ?
O3 Fe1 O4 92.5(3) . . ?
O5 Fe1 O4 88.3(3) . . ?
O2 Fe1 O4 172.8(3) . . ?
O3 Fe1 N21 93.1(3) . . ?
O5 Fe1 N21 91.8(3) . . ?
O2 Fe1 N21 89.1(3) . . ?
O4 Fe1 N21 91.6(3) . . ?
O3 Fe1 N11 88.2(3) . . ?
O5 Fe1 N11 86.8(3) . . ?
O2 Fe1 N11 91.4(3) . . ?
O4 Fe1 N11 87.8(3) . . ?
N21 Fe1 N11 178.5(3) . . ?
Fe1 O2 H2A 118(6) . . ?
Fe1 O2 H2B 114(6) . . ?
H2A O2 H2B 104(3) . . ?
Fe1 O3 H3A 127(6) . . ?
Fe1 O3 H3B 122(6) . . ?
H3A O3 H3B 106(3) . . ?
Fe1 O4 H4A 124(7) . . ?
Fe1 O4 H4B 118(7) . . ?
H4A O4 H4B 105(3) . . ?
Fe1 O5 H5A 116(7) . . ?
Fe1 O5 H5B 129(7) . . ?
H5A O5 H5B 106(3) . . ?
C15 N11 N12 106.3(8) . . ?
C15 N11 Fe1 127.9(7) . . ?
N12 N11 Fe1 125.8(6) . . ?
C13 N12 N11 107.4(8) . . ?
N12 C13 N14 110.4(9) . . ?
N12 C13 H13 124.8 . . ?
N14 C13 H13 124.8 . . ?
C15 N14 C13 104.0(8) . . ?
C15 N14 C16 128.2(9) . . ?
C13 N14 C16 127.7(9) . . ?
N11 C15 N14 111.9(10) . . ?
N11 C15 H15 124.1 . . ?
N14 C15 H15 124.1 . . ?
N17 C16 N20 116.4(10) . . ?
N17 C16 N14 122.1(10) . . ?
N20 C16 N14 121.5(10) . . ?
C16 N17 N18 102.7(9) . . ?
N19 N18 N17 109.4(8) . . ?
N18 N19 N20 109.7(8) . . ?
C16 N20 N19 101.8(9) . . ?
C25 N21 N22 106.2(9) . . ?
C25 N21 Fe1 128.1(7) . . ?
N22 N21 Fe1 125.7(7) . . ?
C23 N22 N21 106.8(9) . . ?
N22 C23 N24 112.1(9) . . ?
N22 C23 H23 124.0 . . ?
N24 C23 H23 124.0 . . ?
C25 N24 C23 103.7(9) . . ?
C25 N24 C26 129.1(9) . . ?
C23 N24 C26 126.9(9) . . ?
N21 C25 N24 111.1(10) . . ?
N21 C25 H25 124.4 . . ?
N24 C25 H25 124.4 . . ?
N27 C26 N30 114.1(9) . . ?
N27 C26 N24 122.7(9) . . ?
N30 C26 N24 123.2(9) . . ?
C26 N27 N28 103.0(8) . . ?
N29 N28 N27 110.2(8) . . ?
N28 N29 N30 109.1(8) . . ?
C26 N30 N29 103.6(8) . . ?
H31A O31 H31B 105(3) . . ?
H32A O32 H32B 105(3) . . ?
H33A O33 H33B 105(3) . . ?
H34A O34 H34B 105(3) . . ?
H35A O35 H35B 103(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C15 N11 N12 C13 -0.8(10) . . . . ?
Fe1 N11 N12 C13 -178.3(6) . . . . ?
N11 N12 C13 N14 -0.1(10) . . . . ?
N12 C13 N14 C15 0.9(10) . . . . ?
N12 C13 N14 C16 178.6(8) . . . . ?
N12 N11 C15 N14 1.4(10) . . . . ?
Fe1 N11 C15 N14 178.9(5) . . . . ?
C13 N14 C15 N11 -1.5(10) . . . . ?
C16 N14 C15 N11 -179.2(8) . . . . ?
C15 N14 C16 N17 175.9(9) . . . . ?
C13 N14 C16 N17 -1.4(15) . . . . ?
C15 N14 C16 N20 -5.3(14) . . . . ?
C13 N14 C16 N20 177.5(8) . . . . ?
N20 C16 N17 N18 0.6(12) . . . . ?
N14 C16 N17 N18 179.6(8) . . . . ?
C16 N17 N18 N19 -1.3(10) . . . . ?
N17 N18 N19 N20 1.5(11) . . . . ?
N17 C16 N20 N19 0.3(12) . . . . ?
N14 C16 N20 N19 -178.7(8) . . . . ?
N18 N19 N20 C16 -1.1(10) . . . . ?
C25 N21 N22 C23 2.5(9) . . . . ?
Fe1 N21 N22 C23 -177.0(6) . . . . ?
N21 N22 C23 N24 -2.7(10) . . . . ?
N22 C23 N24 C25 1.9(10) . . . . ?
N22 C23 N24 C26 176.4(8) . . . . ?
N22 N21 C25 N24 -1.4(9) . . . . ?
Fe1 N21 C25 N24 178.1(5) . . . . ?
C23 N24 C25 N21 -0.2(9) . . . . ?
C26 N24 C25 N21 -174.6(8) . . . . ?
C25 N24 C26 N27 169.0(8) . . . . ?
C23 N24 C26 N27 -4.2(14) . . . . ?
C25 N24 C26 N30 -11.5(14) . . . . ?
C23 N24 C26 N30 175.3(9) . . . . ?
N30 C26 N27 N28 0.9(10) . . . . ?
N24 C26 N27 N28 -179.6(8) . . . . ?
C26 N27 N28 N29 0.3(10) . . . . ?
N27 N28 N29 N30 -1.4(10) . . . . ?
N27 C26 N30 N29 -1.8(11) . . . . ?
N24 C26 N30 N29 178.7(8) . . . . ?
N28 N29 N30 C26 1.9(10) . . . . ?

_refine_diff_density_max         0.778
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.137


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: water'
