# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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_mo_SP031219_0m
_database_code_depnum_ccdc_archive 'CCDC 2018882'
loop_
_audit_author_name
_audit_author_address
'Sayantan Paria'
;Indian Institute of Technology Delhi
India
;
_audit_update_record             
;
2020-07-24 deposited with the CCDC.	2021-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H17 Fe N2 O5, 2(C4 H12 N), 2(H2 O)'
_chemical_formula_sum            'C22 H45 Fe N4 O7'
_chemical_formula_weight         533.47

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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   13.571(4)
_cell_length_b                   11.046(4)
_cell_length_c                   19.406(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.992(11)
_cell_angle_gamma                90
_cell_volume                     2834.6(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9942
_cell_measurement_theta_min      2.7848
_cell_measurement_theta_max      33.5527

_exptl_crystal_description       Block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_F_000             1148
_exptl_transmission_factor_min   0.4242
_exptl_transmission_factor_max   0.7466
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.575
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8VENTURE with PHOTON II Detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            38789
_diffrn_reflns_av_unetI/netI     0.0713
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.771
_diffrn_reflns_theta_max         33.535
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             10231
_reflns_number_gt                7340
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0872P)²+2.5092P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         10231
_refine_ls_number_parameters     339
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0617
_refine_ls_wR_factor_ref         0.1908
_refine_ls_wR_factor_gt          0.1573
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.002
_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 0.69658(2) 0.67198(3) 0.66069(2) 0.01934(9) Uani 1 1 d . . . . .
O1 O 0.55908(12) 0.64202(16) 0.61437(8) 0.0274(3) Uani 1 1 d . . . . .
O3 O 0.70903(13) 0.83727(13) 0.69244(8) 0.0239(3) Uani 1 1 d . . . . .
N3 N 0.98251(14) 0.08588(19) 0.62626(10) 0.0268(4) Uani 1 1 d . . . . .
O6 O 0.80228(13) 0.85167(15) 0.50441(9) 0.0269(3) Uani 1 1 d . . . . .
O2 O 0.77736(13) 0.66588(14) 0.59080(8) 0.0251(3) Uani 1 1 d . . . . .
N2 N 0.68973(13) 0.64583(15) 0.76526(9) 0.0199(3) Uani 1 1 d . . . . .
N4 N 0.47288(13) 0.77486(16) 0.93466(9) 0.0214(3) Uani 1 1 d . . . . .
O4 O 0.70804(13) 0.75165(13) 0.87103(8) 0.0241(3) Uani 1 1 d . . . . .
N1 N 0.77041(14) 0.50919(16) 0.68790(9) 0.0222(3) Uani 1 1 d . . . . .
C1 C 0.90906(19) 0.1468(2) 0.56690(14) 0.0324(5) Uani 1 1 d . . . . .
H5 H 0.9451 0.1809 0.5342 0.049 Uiso 1 1 calc R U . . .
H6 H 0.8742 0.2100 0.5857 0.049 Uiso 1 1 calc R U . . .
H1 H 0.8610 0.0885 0.5428 0.049 Uiso 1 1 calc R U . . .
O5 O 0.89784(15) 0.38734(17) 0.66325(10) 0.0373(4) Uani 1 1 d . . . . .
C3 C 0.9279(2) 0.0355(3) 0.67913(15) 0.0435(7) Uani 1 1 d . . . . .
H10 H 0.8782 -0.0221 0.6563 0.065 Uiso 1 1 calc R U . . .
H11 H 0.8951 0.1001 0.6983 0.065 Uiso 1 1 calc R U . . .
H2 H 0.9755 -0.0038 0.7166 0.065 Uiso 1 1 calc R U . . .
C4 C 1.05973(18) 0.1762(2) 0.66242(15) 0.0334(5) Uani 1 1 d . . . . .
H3 H 1.1051 0.1380 0.7014 0.050 Uiso 1 1 calc R U . . .
H12 H 1.0262 0.2425 0.6795 0.050 Uiso 1 1 calc R U . . .
H4 H 1.0972 0.2058 0.6294 0.050 Uiso 1 1 calc R U . . .
C5 C 1.03384(19) -0.0158(2) 0.59705(13) 0.0315(5) Uani 1 1 d . . . . .
H8 H 0.9838 -0.0701 0.5711 0.047 Uiso 1 1 calc R U . . .
H9 H 1.0770 -0.0587 0.6352 0.047 Uiso 1 1 calc R U . . .
H7 H 1.0736 0.0164 0.5662 0.047 Uiso 1 1 calc R U . . .
O7 O 0.68688(13) 1.00164(15) 0.58286(10) 0.0285(3) Uani 1 1 d . . . . .
C6 C 0.84079(17) 0.47791(19) 0.65248(11) 0.0235(4) Uani 1 1 d . . . . .
C7 C 0.85111(17) 0.57307(19) 0.59555(11) 0.0246(4) Uani 1 1 d . . . . .
C8 C 0.9575(2) 0.6296(2) 0.61803(16) 0.0367(5) Uani 1 1 d . . . . .
H13 H 0.9684 0.6838 0.5818 0.055 Uiso 1 1 calc R U . . .
H14 H 1.0075 0.5666 0.6249 0.055 Uiso 1 1 calc R U . . .
H15 H 0.9628 0.6736 0.6614 0.055 Uiso 1 1 calc R U . . .
C9 C 0.8388(2) 0.5112(2) 0.52295(13) 0.0325(5) Uani 1 1 d . . . . .
H17 H 0.7724 0.4768 0.5091 0.049 Uiso 1 1 calc R U . . .
H18 H 0.8885 0.4483 0.5261 0.049 Uiso 1 1 calc R U . . .
H16 H 0.8481 0.5699 0.4885 0.049 Uiso 1 1 calc R U . . .
C10 C 0.75328(16) 0.45054(18) 0.74885(11) 0.0220(4) Uani 1 1 d . . . . .
C11 C 0.70765(15) 0.52686(17) 0.79201(10) 0.0199(4) Uani 1 1 d . . . . .
C12 C 0.69647(15) 0.74563(17) 0.80507(10) 0.0195(3) Uani 1 1 d . . . . .
C13 C 0.69147(17) 0.86371(19) 0.76020(11) 0.0231(4) Uani 1 1 d . . . . .
C14 C 0.5857(2) 0.9198(3) 0.75178(16) 0.0439(7) Uani 1 1 d . . . . .
H19 H 0.5811 0.9919 0.7236 0.066 Uiso 1 1 calc R U . . .
H21 H 0.5744 0.9397 0.7975 0.066 Uiso 1 1 calc R U . . .
H20 H 0.5355 0.8627 0.7289 0.066 Uiso 1 1 calc R U . . .
C15 C 0.7730(2) 0.9515(2) 0.79843(13) 0.0386(6) Uani 1 1 d . . . . .
H22 H 0.8386 0.9168 0.8011 0.058 Uiso 1 1 calc R U . . .
H24 H 0.7638 0.9663 0.8453 0.058 Uiso 1 1 calc R U . . .
H23 H 0.7676 1.0265 0.7728 0.058 Uiso 1 1 calc R U . . .
C16 C 0.68488(17) 0.48132(19) 0.85395(12) 0.0252(4) Uani 1 1 d . . . . .
H25 H 0.6547 0.5309 0.8820 0.030 Uiso 1 1 calc R U . . .
C17 C 0.7078(2) 0.3606(2) 0.87349(13) 0.0311(5) Uani 1 1 d . . . . .
H26 H 0.6925 0.3304 0.9146 0.037 Uiso 1 1 calc R U . . .
C18 C 0.7531(2) 0.2857(2) 0.83193(13) 0.0328(5) Uani 1 1 d . . . . .
H27 H 0.7685 0.2060 0.8457 0.039 Uiso 1 1 calc R U . . .
C19 C 0.7757(2) 0.32965(18) 0.76936(12) 0.0273(4) Uani 1 1 d . . . . .
H28 H 0.8055 0.2790 0.7416 0.033 Uiso 1 1 calc R U . . .
C20 C 0.44592(19) 0.7404(2) 0.85810(12) 0.0297(4) Uani 1 1 d . . . . .
H34 H 0.3972 0.6760 0.8512 0.045 Uiso 1 1 calc R U . . .
H35 H 0.5056 0.7139 0.8436 0.045 Uiso 1 1 calc R U . . .
H29 H 0.4177 0.8092 0.8303 0.045 Uiso 1 1 calc R U . . .
C21 C 0.37930(18) 0.8111(2) 0.95796(14) 0.0304(5) Uani 1 1 d . . . . .
H39 H 0.3480 0.8782 0.9299 0.046 Uiso 1 1 calc R U . . .
H30 H 0.3967 0.8343 1.0069 0.046 Uiso 1 1 calc R U . . .
H40 H 0.3331 0.7441 0.9520 0.046 Uiso 1 1 calc R U . . .
C22 C 0.54623(17) 0.87981(19) 0.94597(12) 0.0252(4) Uani 1 1 d . . . . .
H31 H 0.5140 0.9498 0.9215 0.038 Uiso 1 1 calc R U . . .
H33 H 0.6044 0.8591 0.9280 0.038 Uiso 1 1 calc R U . . .
H32 H 0.5669 0.8972 0.9956 0.038 Uiso 1 1 calc R U . . .
C23 C 0.52114(17) 0.66850(18) 0.97806(12) 0.0250(4) Uani 1 1 d . . . . .
H37 H 0.5343 0.6890 1.0274 0.037 Uiso 1 1 calc R U . . .
H38 H 0.5836 0.6485 0.9653 0.037 Uiso 1 1 calc R U . . .
H36 H 0.4763 0.6002 0.9691 0.037 Uiso 1 1 calc R U . . .
H43 H 0.689(2) 0.954(3) 0.6187(18) 0.035(8) Uiso 1 1 d . . . . .
H42 H 0.795(3) 0.787(4) 0.531(2) 0.058(11) Uiso 1 1 d . . . . .
H41 H 0.781(3) 0.828(3) 0.466(2) 0.043(10) Uiso 1 1 d . . . . .
H44 H 0.715(2) 0.960(3) 0.5531(18) 0.039(8) Uiso 1 1 d . . . . .
H45 H 0.4926(17) 0.6722(19) 0.6423(12) 0.006(5) Uiso 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 O1 1.9093(17) . ?
Fe1 O3 1.9222(16) . ?
Fe1 O2 1.9273(17) . ?
Fe1 N1 2.0684(18) . ?
Fe1 N2 2.0724(18) . ?
O1 H45 1.20(2) . ?
O3 C13 1.418(3) . ?
N3 C5 1.498(3) . ?
N3 C3 1.501(3) . ?
N3 C4 1.502(3) . ?
N3 C1 1.503(3) . ?
O6 H42 0.90(4) . ?
O6 H41 0.78(4) . ?
O2 C7 1.421(3) . ?
N2 C12 1.337(3) . ?
N2 C11 1.414(3) . ?
N4 C21 1.495(3) . ?
N4 C20 1.497(3) . ?
N4 C23 1.507(3) . ?
N4 C22 1.512(3) . ?
O4 C12 1.256(2) . ?
N1 C6 1.341(3) . ?
N1 C10 1.413(3) . ?
C1 H5 0.9600 . ?
C1 H6 0.9600 . ?
C1 H1 0.9600 . ?
O5 C6 1.254(3) . ?
C3 H10 0.9600 . ?
C3 H11 0.9600 . ?
C3 H2 0.9600 . ?
C4 H3 0.9600 . ?
C4 H12 0.9600 . ?
C4 H4 0.9600 . ?
C5 H8 0.9600 . ?
C5 H9 0.9600 . ?
C5 H7 0.9600 . ?
O7 H43 0.87(3) . ?
O7 H44 0.89(4) . ?
C6 C7 1.554(3) . ?
C7 C9 1.541(3) . ?
C7 C8 1.543(4) . ?
C8 H13 0.9600 . ?
C8 H14 0.9600 . ?
C8 H15 0.9600 . ?
C9 H17 0.9600 . ?
C9 H18 0.9600 . ?
C9 H16 0.9600 . ?
C10 C19 1.407(3) . ?
C10 C11 1.424(3) . ?
C11 C16 1.400(3) . ?
C12 C13 1.561(3) . ?
C13 C15 1.531(3) . ?
C13 C14 1.539(3) . ?
C14 H19 0.9600 . ?
C14 H21 0.9600 . ?
C14 H20 0.9600 . ?
C15 H22 0.9600 . ?
C15 H24 0.9600 . ?
C15 H23 0.9600 . ?
C16 C17 1.402(3) . ?
C16 H25 0.9300 . ?
C17 C18 1.391(4) . ?
C17 H26 0.9300 . ?
C18 C19 1.404(3) . ?
C18 H27 0.9300 . ?
C19 H28 0.9300 . ?
C20 H34 0.9600 . ?
C20 H35 0.9600 . ?
C20 H29 0.9600 . ?
C21 H39 0.9600 . ?
C21 H30 0.9600 . ?
C21 H40 0.9600 . ?
C22 H31 0.9600 . ?
C22 H33 0.9600 . ?
C22 H32 0.9600 . ?
C23 H37 0.9600 . ?
C23 H38 0.9600 . ?
C23 H36 0.9600 . ?

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
O1 Fe1 O3 108.77(7) . . ?
O1 Fe1 O2 108.24(8) . . ?
O3 Fe1 O2 103.64(7) . . ?
O1 Fe1 N1 109.61(8) . . ?
O3 Fe1 N1 137.84(7) . . ?
O2 Fe1 N1 80.20(7) . . ?
O1 Fe1 N2 100.52(7) . . ?
O3 Fe1 N2 80.71(7) . . ?
O2 Fe1 N2 147.36(7) . . ?
N1 Fe1 N2 75.80(7) . . ?
Fe1 O1 H45 119.6(11) . . ?
C13 O3 Fe1 118.15(12) . . ?
C5 N3 C3 108.9(2) . . ?
C5 N3 C4 109.85(18) . . ?
C3 N3 C4 109.1(2) . . ?
C5 N3 C1 109.30(18) . . ?
C3 N3 C1 110.23(19) . . ?
C4 N3 C1 109.5(2) . . ?
H42 O6 H41 103(3) . . ?
C7 O2 Fe1 118.90(13) . . ?
C12 N2 C11 124.78(17) . . ?
C12 N2 Fe1 116.00(13) . . ?
C11 N2 Fe1 116.56(13) . . ?
C21 N4 C20 109.47(18) . . ?
C21 N4 C23 109.37(17) . . ?
C20 N4 C23 109.57(17) . . ?
C21 N4 C22 109.11(17) . . ?
C20 N4 C22 110.19(17) . . ?
C23 N4 C22 109.12(17) . . ?
C6 N1 C10 125.52(18) . . ?
C6 N1 Fe1 116.93(14) . . ?
C10 N1 Fe1 116.80(13) . . ?
N3 C1 H5 109.5 . . ?
N3 C1 H6 109.5 . . ?
H5 C1 H6 109.5 . . ?
N3 C1 H1 109.5 . . ?
H5 C1 H1 109.5 . . ?
H6 C1 H1 109.5 . . ?
N3 C3 H10 109.5 . . ?
N3 C3 H11 109.5 . . ?
H10 C3 H11 109.5 . . ?
N3 C3 H2 109.5 . . ?
H10 C3 H2 109.5 . . ?
H11 C3 H2 109.5 . . ?
N3 C4 H3 109.5 . . ?
N3 C4 H12 109.5 . . ?
H3 C4 H12 109.5 . . ?
N3 C4 H4 109.5 . . ?
H3 C4 H4 109.5 . . ?
H12 C4 H4 109.5 . . ?
N3 C5 H8 109.5 . . ?
N3 C5 H9 109.5 . . ?
H8 C5 H9 109.5 . . ?
N3 C5 H7 109.5 . . ?
H8 C5 H7 109.5 . . ?
H9 C5 H7 109.5 . . ?
H43 O7 H44 106(3) . . ?
O5 C6 N1 127.2(2) . . ?
O5 C6 C7 120.50(19) . . ?
N1 C6 C7 112.25(18) . . ?
O2 C7 C9 109.33(18) . . ?
O2 C7 C8 109.08(19) . . ?
C9 C7 C8 109.9(2) . . ?
O2 C7 C6 111.06(17) . . ?
C9 C7 C6 109.97(18) . . ?
C8 C7 C6 107.51(19) . . ?
C7 C8 H13 109.5 . . ?
C7 C8 H14 109.5 . . ?
H13 C8 H14 109.5 . . ?
C7 C8 H15 109.5 . . ?
H13 C8 H15 109.5 . . ?
H14 C8 H15 109.5 . . ?
C7 C9 H17 109.5 . . ?
C7 C9 H18 109.5 . . ?
H17 C9 H18 109.5 . . ?
C7 C9 H16 109.5 . . ?
H17 C9 H16 109.5 . . ?
H18 C9 H16 109.5 . . ?
C19 C10 N1 127.29(19) . . ?
C19 C10 C11 119.4(2) . . ?
N1 C10 C11 113.32(17) . . ?
C16 C11 N2 126.59(19) . . ?
C16 C11 C10 120.08(18) . . ?
N2 C11 C10 113.33(18) . . ?
O4 C12 N2 127.52(18) . . ?
O4 C12 C13 120.27(17) . . ?
N2 C12 C13 112.19(17) . . ?
O3 C13 C15 109.03(19) . . ?
O3 C13 C14 109.38(19) . . ?
C15 C13 C14 110.6(2) . . ?
O3 C13 C12 110.47(16) . . ?
C15 C13 C12 108.83(18) . . ?
C14 C13 C12 108.53(18) . . ?
C13 C14 H19 109.5 . . ?
C13 C14 H21 109.5 . . ?
H19 C14 H21 109.5 . . ?
C13 C14 H20 109.5 . . ?
H19 C14 H20 109.5 . . ?
H21 C14 H20 109.5 . . ?
C13 C15 H22 109.5 . . ?
C13 C15 H24 109.5 . . ?
H22 C15 H24 109.5 . . ?
C13 C15 H23 109.5 . . ?
H22 C15 H23 109.5 . . ?
H24 C15 H23 109.5 . . ?
C11 C16 C17 119.7(2) . . ?
C11 C16 H25 120.1 . . ?
C17 C16 H25 120.1 . . ?
C18 C17 C16 120.6(2) . . ?
C18 C17 H26 119.7 . . ?
C16 C17 H26 119.7 . . ?
C17 C18 C19 120.5(2) . . ?
C17 C18 H27 119.8 . . ?
C19 C18 H27 119.8 . . ?
C18 C19 C10 119.8(2) . . ?
C18 C19 H28 120.1 . . ?
C10 C19 H28 120.1 . . ?
N4 C20 H34 109.5 . . ?
N4 C20 H35 109.5 . . ?
H34 C20 H35 109.5 . . ?
N4 C20 H29 109.5 . . ?
H34 C20 H29 109.5 . . ?
H35 C20 H29 109.5 . . ?
N4 C21 H39 109.5 . . ?
N4 C21 H30 109.5 . . ?
H39 C21 H30 109.5 . . ?
N4 C21 H40 109.5 . . ?
H39 C21 H40 109.5 . . ?
H30 C21 H40 109.5 . . ?
N4 C22 H31 109.5 . . ?
N4 C22 H33 109.5 . . ?
H31 C22 H33 109.5 . . ?
N4 C22 H32 109.5 . . ?
H31 C22 H32 109.5 . . ?
H33 C22 H32 109.5 . . ?
N4 C23 H37 109.5 . . ?
N4 C23 H38 109.5 . . ?
H37 C23 H38 109.5 . . ?
N4 C23 H36 109.5 . . ?
H37 C23 H36 109.5 . . ?
H38 C23 H36 109.5 . . ?

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
C10 N1 C6 O5 5.9(4) . . . . ?
Fe1 N1 C6 O5 175.7(2) . . . . ?
C10 N1 C6 C7 -170.73(19) . . . . ?
Fe1 N1 C6 C7 -1.0(2) . . . . ?
Fe1 O2 C7 C9 130.58(16) . . . . ?
Fe1 O2 C7 C8 -109.26(18) . . . . ?
Fe1 O2 C7 C6 9.1(2) . . . . ?
O5 C6 C7 O2 178.3(2) . . . . ?
N1 C6 C7 O2 -4.8(3) . . . . ?
O5 C6 C7 C9 57.2(3) . . . . ?
N1 C6 C7 C9 -125.9(2) . . . . ?
O5 C6 C7 C8 -62.4(3) . . . . ?
N1 C6 C7 C8 114.5(2) . . . . ?
C6 N1 C10 C19 -25.3(4) . . . . ?
Fe1 N1 C10 C19 164.96(19) . . . . ?
C6 N1 C10 C11 155.0(2) . . . . ?
Fe1 N1 C10 C11 -14.7(2) . . . . ?
C12 N2 C11 C16 35.0(3) . . . . ?
Fe1 N2 C11 C16 -164.29(17) . . . . ?
C12 N2 C11 C10 -145.2(2) . . . . ?
Fe1 N2 C11 C10 15.5(2) . . . . ?
C19 C10 C11 C16 -0.4(3) . . . . ?
N1 C10 C11 C16 179.29(19) . . . . ?
C19 C10 C11 N2 179.8(2) . . . . ?
N1 C10 C11 N2 -0.5(3) . . . . ?
C11 N2 C12 O4 -8.6(3) . . . . ?
Fe1 N2 C12 O4 -169.44(17) . . . . ?
C11 N2 C12 C13 169.65(18) . . . . ?
Fe1 N2 C12 C13 8.9(2) . . . . ?
Fe1 O3 C13 C15 136.52(16) . . . . ?
Fe1 O3 C13 C14 -102.43(19) . . . . ?
Fe1 O3 C13 C12 17.0(2) . . . . ?
O4 C12 C13 O3 162.31(19) . . . . ?
N2 C12 C13 O3 -16.1(2) . . . . ?
O4 C12 C13 C15 42.6(3) . . . . ?
N2 C12 C13 C15 -135.8(2) . . . . ?
O4 C12 C13 C14 -77.8(3) . . . . ?
N2 C12 C13 C14 103.8(2) . . . . ?
N2 C11 C16 C17 -179.8(2) . . . . ?
C10 C11 C16 C17 0.4(3) . . . . ?
C11 C16 C17 C18 0.1(4) . . . . ?
C16 C17 C18 C19 -0.6(4) . . . . ?
C17 C18 C19 C10 0.5(4) . . . . ?
N1 C10 C19 C18 -179.7(2) . . . . ?
C11 C10 C19 C18 0.0(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
C1 H6 O5 0.96 2.45 3.272(3) 143.9 .
C4 H12 O5 0.96 2.33 3.207(3) 150.9 .
C5 H8 O6 0.96 2.66 3.565(3) 158.1 1_545
C19 H28 O5 0.93 2.48 2.987(3) 114.2 .
O7 H43 O3 0.87(3) 1.90(3) 2.761(2) 171(3) .
O6 H42 O2 0.90(4) 1.82(4) 2.719(2) 175(4) .
O6 H41 O4 0.78(4) 2.08(4) 2.855(2) 170(4) 4_575
O7 H44 O6 0.89(4) 2.06(4) 2.930(3) 167(3) .
C22 H31 O1 0.96 2.38 3.324(3) 167.6 2_656
C22 H33 O4 0.96 2.30 3.221(3) 159.7 .
C22 H32 O1 0.96 2.37 3.242(3) 150.7 4_576
C23 H37 O1 0.96 2.49 3.321(3) 145.0 4_576
C23 H36 O7 0.96 2.47 3.356(3) 153.3 2_646

_refine_diff_density_max         0.848
_refine_diff_density_min         -1.463
_refine_diff_density_rms         0.107


# start Validation Reply Form
_vrf_PLAT355_mo_SP031219_0m      
;
PROBLEM: Long   O-H (X0.82,N0.98A)  O1       - H45      .       1.20 Ang.  
RESPONSE: Detailed discussion is available with 
crystallographic description in main text.
;
_vrf_PLAT420_mo_SP031219_0m      
;
PROBLEM: D-H Without Acceptor       O1       --H45       
RESPONSE: No available acceptors could be found at an acceptable
distance from the hydrogen mentioned.
;
# end Validation Reply Form
