# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_pb_5893
_database_code_depnum_ccdc_archive 'CCDC 2400697'
loop_
_audit_author_name
_audit_author_address
'Paulina Bourosh'
;Institute of Applied Physics USM
Moldova
;
_audit_update_record             
;
2024-11-05 deposited with the CCDC.	2025-03-13 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         ?
_chemical_formula_sum            'C21 H28 Fe N10 O15.50'
_chemical_formula_weight         724.38

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2159(6)
_cell_length_b                   11.9887(4)
_cell_length_c                   12.2929(5)
_cell_angle_alpha                86.478(3)
_cell_angle_beta                 89.905(4)
_cell_angle_gamma                83.462(4)
_cell_volume                     1492.92(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3703
_cell_measurement_theta_min      3.1700
_cell_measurement_theta_max      29.8770

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_F_000             748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.596
_shelx_estimated_absorpt_T_min   0.755
_shelx_estimated_absorpt_T_max   0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87325
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   CrysAlisPro
_exptl_absorpt_special_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.
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9914
_diffrn_reflns_number            9737
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.042
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5553
_reflns_number_gt                4535
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    SHELXS-98
_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)+(0.0752P)²+0.4477P] 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         5553
_refine_ls_number_parameters     455
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1320
_refine_ls_wR_factor_gt          0.1217
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.001
_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 0.54609(4) 0.80867(3) 0.61045(3) 0.02859(14) Uani 1 1 d . . . . .
N1 N 0.2610(2) 0.7480(2) 0.26490(18) 0.0374(6) Uani 1 1 d . . . . .
H1N H 0.3190 0.6905 0.2607 0.045 Uiso 1 1 calc R U . . .
N2 N 0.4596(2) 0.69774(18) 0.40697(18) 0.0343(5) Uani 1 1 d . . . . .
N3 N 0.5563(2) 0.68464(18) 0.48666(17) 0.0314(5) Uani 1 1 d . . . . .
N4 N 0.7183(2) 0.68302(18) 0.63984(17) 0.0300(5) Uani 1 1 d . . . . .
N5 N 0.6561(2) 0.84837(18) 0.75265(17) 0.0320(5) Uani 1 1 d . . . . .
N6 N 0.6089(2) 0.94382(19) 0.80447(18) 0.0346(5) Uani 1 1 d . . . . .
N7 N 0.5016(2) 1.13415(19) 0.88410(18) 0.0364(5) Uani 1 1 d . . . . .
H2N H 0.5719 1.0956 0.9102 0.044 Uiso 1 1 calc R U . . .
O1 O 0.38760(18) 0.85124(15) 0.50537(14) 0.0346(4) Uani 1 1 d . . . . .
O2 O 0.45260(19) 0.95753(15) 0.66718(14) 0.0346(4) Uani 1 1 d . . . . .
O1W O 0.66230(19) 0.90018(15) 0.51360(15) 0.0368(4) Uani 1 1 d . . . . .
H1W1 H 0.6195 0.9271 0.4567 0.055 Uiso 1 1 d R U . . .
H2W1 H 0.7302 0.8577 0.4950 0.055 Uiso 1 1 d R U . . .
O2W O 0.44230(19) 0.71158(15) 0.70646(15) 0.0398(5) Uani 1 1 d . . . . .
H1W2 H 0.4886 0.6855 0.7620 0.060 Uiso 1 1 d R U . . .
H2W2 H 0.3547 0.7170 0.7133 0.060 Uiso 1 1 d R U . . .
C1 C 0.2685(3) 0.8151(2) 0.3478(2) 0.0308(6) Uani 1 1 d . . . . .
C2 C 0.1662(3) 0.7673(3) 0.1884(2) 0.0497(8) Uani 1 1 d . . . . .
H2 H 0.1641 0.7189 0.1323 0.060 Uiso 1 1 calc R U . . .
C3 C 0.0729(3) 0.8580(3) 0.1928(3) 0.0523(8) Uani 1 1 d . . . . .
H3 H 0.0081 0.8729 0.1391 0.063 Uiso 1 1 calc R U . . .
C4 C 0.0763(3) 0.9268(3) 0.2775(3) 0.0476(8) Uani 1 1 d . . . . .
H4 H 0.0122 0.9879 0.2825 0.057 Uiso 1 1 calc R U . . .
C5 C 0.1748(3) 0.9059(2) 0.3556(2) 0.0403(7) Uani 1 1 d . . . . .
H5 H 0.1775 0.9529 0.4128 0.048 Uiso 1 1 calc R U . . .
C6 C 0.3795(3) 0.7865(2) 0.4269(2) 0.0311(6) Uani 1 1 d . . . . .
C7 C 0.6475(3) 0.6011(2) 0.4843(2) 0.0318(6) Uani 1 1 d . . . . .
C8 C 0.7409(3) 0.5973(2) 0.5752(2) 0.0326(6) Uani 1 1 d . . . . .
C9 C 0.8455(3) 0.5130(2) 0.5954(2) 0.0416(7) Uani 1 1 d . . . . .
H9 H 0.8614 0.4541 0.5496 0.050 Uiso 1 1 calc R U . . .
C10 C 0.9248(3) 0.5195(3) 0.6853(3) 0.0471(8) Uani 1 1 d . . . . .
H10 H 0.9946 0.4640 0.7010 0.056 Uiso 1 1 calc R U . . .
C11 C 0.9005(3) 0.6076(2) 0.7512(2) 0.0426(7) Uani 1 1 d . . . . .
H11 H 0.9531 0.6121 0.8121 0.051 Uiso 1 1 calc R U . . .
C12 C 0.7968(3) 0.6896(2) 0.7262(2) 0.0317(6) Uani 1 1 d . . . . .
C13 C 0.7610(3) 0.7890(2) 0.7891(2) 0.0336(6) Uani 1 1 d . . . . .
C14 C 0.5040(3) 0.9915(2) 0.7529(2) 0.0309(6) Uani 1 1 d . . . . .
C15 C 0.4410(3) 1.0962(2) 0.7986(2) 0.0312(6) Uani 1 1 d . . . . .
C16 C 0.4569(3) 1.2291(3) 0.9298(3) 0.0480(8) Uani 1 1 d . . . . .
H16 H 0.5017 1.2526 0.9884 0.058 Uiso 1 1 calc R U . . .
C17 C 0.3453(4) 1.2915(3) 0.8904(3) 0.0531(9) Uani 1 1 d . . . . .
H17 H 0.3143 1.3583 0.9212 0.064 Uiso 1 1 calc R U . . .
C18 C 0.2796(3) 1.2551(3) 0.8052(3) 0.0493(8) Uani 1 1 d . . . . .
H18 H 0.2028 1.2967 0.7783 0.059 Uiso 1 1 calc R U . . .
C19 C 0.3272(3) 1.1563(2) 0.7589(2) 0.0405(7) Uani 1 1 d . . . . .
H19 H 0.2824 1.1309 0.7012 0.049 Uiso 1 1 calc R U . . .
C20 C 0.6605(3) 0.5158(2) 0.4010(3) 0.0459(8) Uani 1 1 d . . . . .
H20A H 0.5893 0.5315 0.3495 0.069 Uiso 1 1 calc R U . . .
H20B H 0.6579 0.4423 0.4360 0.069 Uiso 1 1 calc R U . . .
H20C H 0.7428 0.5185 0.3637 0.069 Uiso 1 1 calc R U . . .
C21 C 0.8422(3) 0.8140(3) 0.8831(2) 0.0469(8) Uani 1 1 d G . . . .
H21A H 0.9281 0.8283 0.8580 0.070 Uiso 1 1 calc R U . . .
H21B H 0.8503 0.7508 0.9355 0.070 Uiso 1 1 calc R U . . .
H21C H 0.8004 0.8791 0.9165 0.070 Uiso 1 1 calc R U . . .
N8 N 0.0290(3) 0.2276(2) 0.5060(2) 0.0456(6) Uani 1 1 d . . . . .
N9 N 0.3845(3) 0.5005(2) 0.1391(2) 0.0478(7) Uani 1 1 d . . . . .
N10 N 0.2425(3) 0.9014(2) 0.9243(2) 0.0491(7) Uani 1 1 d . . . . .
O3 O 0.0744(3) 0.1477(2) 0.4545(3) 0.0780(8) Uani 1 1 d . . . . .
O4 O -0.0783(2) 0.2788(2) 0.47943(19) 0.0576(6) Uani 1 1 d . . . . .
O5 O 0.0900(3) 0.2581(3) 0.5838(2) 0.0877(10) Uani 1 1 d . . . . .
O6 O 0.3152(4) 0.5589(3) 0.0724(2) 0.1170(14) Uani 1 1 d . . . . .
O7 O 0.4306(3) 0.4030(2) 0.12009(19) 0.0649(7) Uani 1 1 d . . . . .
O8 O 0.4058(3) 0.5387(2) 0.2268(2) 0.0676(7) Uani 1 1 d . . . . .
O9 O 0.2918(3) 0.9668(2) 0.9811(2) 0.0723(8) Uani 1 1 d . . . . .
O10 O 0.1618(3) 0.9353(2) 0.8520(2) 0.0776(9) Uani 1 1 d . . . . .
O11 O 0.2747(4) 0.8002(2) 0.9406(3) 0.1046(13) Uani 1 1 d . . . . .
O3W O 0.8147(2) 0.2538(2) 0.27560(19) 0.0562(6) Uani 1 1 d G . . . .
H1W3 H 0.8491 0.2455 0.3389 0.084 Uiso 1 1 d G U . . .
H2W3 H 0.8325 0.1936 0.2428 0.084 Uiso 1 1 d G U . . .
O4W O 0.1880(4) 0.5541(3) 0.8756(3) 0.0925(11) Uani 1 1 d . . . . .
H1W4 H 0.225(6) 0.566(5) 0.947(5) 0.139 Uiso 1 1 d . U . . .
H2W4 H 0.179(6) 0.627(5) 0.845(5) 0.139 Uiso 1 1 d . U . . .
O5W O 0.0184(6) 0.3948(5) 0.9407(5) 0.0763(16) Uani 0.5 1 d D . P . .
H1W5 H 0.073(7) 0.447(6) 0.939(7) 0.114 Uiso 0.5 1 d D U P . .
H2W5 H -0.050(6) 0.402(7) 0.984(7) 0.114 Uiso 0.5 1 d D U P . .


_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 O2W 1.9950(18) . ?
Fe1 O1W 2.0400(18) . ?
Fe1 O1 2.0708(18) . ?
Fe1 O2 2.0847(18) . ?
Fe1 N5 2.186(2) . ?
Fe1 N3 2.186(2) . ?
Fe1 N4 2.197(2) . ?
N1 C2 1.342(4) . ?
N1 C1 1.345(3) . ?
N2 C6 1.302(3) . ?
N2 N3 1.382(3) . ?
N3 C7 1.289(3) . ?
N4 C8 1.337(3) . ?
N4 C12 1.344(3) . ?
N5 C13 1.282(3) . ?
N5 N6 1.382(3) . ?
N6 C14 1.302(3) . ?
N7 C16 1.334(4) . ?
N7 C15 1.349(3) . ?
O1 C6 1.284(3) . ?
O2 C14 1.286(3) . ?
C1 C5 1.373(4) . ?
C1 C6 1.491(4) . ?
C2 C3 1.366(5) . ?
C3 C4 1.371(5) . ?
C4 C5 1.383(4) . ?
C7 C8 1.466(4) . ?
C7 C20 1.486(4) . ?
C8 C9 1.396(4) . ?
C9 C10 1.382(4) . ?
C10 C11 1.371(4) . ?
C11 C12 1.382(4) . ?
C12 C13 1.471(4) . ?
C13 C21 1.489(4) . ?
C14 C15 1.486(4) . ?
C15 C19 1.369(4) . ?
C16 C17 1.363(4) . ?
C17 C18 1.365(5) . ?
C18 C19 1.384(4) . ?
N8 O3 1.228(4) . ?
N8 O4 1.228(3) . ?
N8 O5 1.238(4) . ?
N9 O6 1.218(4) . ?
N9 O8 1.226(3) . ?
N9 O7 1.245(3) . ?
N10 O11 1.224(4) . ?
N10 O9 1.231(3) . ?
N10 O10 1.232(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
O2W Fe1 O1W 176.31(8) . . ?
O2W Fe1 O1 91.67(8) . . ?
O1W Fe1 O1 91.11(8) . . ?
O2W Fe1 O2 93.50(8) . . ?
O1W Fe1 O2 89.52(8) . . ?
O1 Fe1 O2 75.89(7) . . ?
O2W Fe1 N5 89.74(8) . . ?
O1W Fe1 N5 89.17(8) . . ?
O1 Fe1 N5 148.23(8) . . ?
O2 Fe1 N5 72.34(8) . . ?
O2W Fe1 N3 90.08(8) . . ?
O1W Fe1 N3 88.47(8) . . ?
O1 Fe1 N3 72.09(8) . . ?
O2 Fe1 N3 147.87(8) . . ?
N5 Fe1 N3 139.66(8) . . ?
O2W Fe1 N4 88.28(8) . . ?
O1W Fe1 N4 88.04(8) . . ?
O1 Fe1 N4 141.85(8) . . ?
O2 Fe1 N4 142.20(8) . . ?
N5 Fe1 N4 69.91(8) . . ?
N3 Fe1 N4 69.76(8) . . ?
C2 N1 C1 122.4(3) . . ?
C6 N2 N3 107.5(2) . . ?
C7 N3 N2 118.9(2) . . ?
C7 N3 Fe1 123.47(18) . . ?
N2 N3 Fe1 117.62(16) . . ?
C8 N4 C12 120.2(2) . . ?
C8 N4 Fe1 120.05(17) . . ?
C12 N4 Fe1 119.68(18) . . ?
C13 N5 N6 119.2(2) . . ?
C13 N5 Fe1 123.72(19) . . ?
N6 N5 Fe1 117.12(16) . . ?
C14 N6 N5 108.6(2) . . ?
C16 N7 C15 122.7(3) . . ?
C6 O1 Fe1 115.79(16) . . ?
C14 O2 Fe1 115.49(16) . . ?
N1 C1 C5 118.9(3) . . ?
N1 C1 C6 117.7(2) . . ?
C5 C1 C6 123.4(3) . . ?
N1 C2 C3 120.1(3) . . ?
C2 C3 C4 118.9(3) . . ?
C3 C4 C5 120.3(3) . . ?
C1 C5 C4 119.3(3) . . ?
O1 C6 N2 127.0(2) . . ?
O1 C6 C1 117.7(2) . . ?
N2 C6 C1 115.3(2) . . ?
N3 C7 C8 112.5(2) . . ?
N3 C7 C20 125.7(3) . . ?
C8 C7 C20 121.9(2) . . ?
N4 C8 C9 121.3(2) . . ?
N4 C8 C7 114.2(2) . . ?
C9 C8 C7 124.6(3) . . ?
C10 C9 C8 118.2(3) . . ?
C11 C10 C9 120.0(3) . . ?
C10 C11 C12 119.2(3) . . ?
N4 C12 C11 121.0(3) . . ?
N4 C12 C13 114.1(2) . . ?
C11 C12 C13 124.8(3) . . ?
N5 C13 C12 112.4(2) . . ?
N5 C13 C21 126.0(3) . . ?
C12 C13 C21 121.5(2) . . ?
O2 C14 N6 126.4(2) . . ?
O2 C14 C15 118.3(2) . . ?
N6 C14 C15 115.3(2) . . ?
N7 C15 C19 118.6(3) . . ?
N7 C15 C14 117.2(2) . . ?
C19 C15 C14 124.3(2) . . ?
N7 C16 C17 119.9(3) . . ?
C16 C17 C18 119.4(3) . . ?
C17 C18 C19 120.0(3) . . ?
C15 C19 C18 119.5(3) . . ?
O3 N8 O4 119.4(3) . . ?
O3 N8 O5 121.2(3) . . ?
O4 N8 O5 119.4(3) . . ?
O6 N9 O8 118.6(3) . . ?
O6 N9 O7 121.0(3) . . ?
O8 N9 O7 120.4(3) . . ?
O11 N10 O9 118.9(3) . . ?
O11 N10 O10 119.5(3) . . ?
O9 N10 O10 121.6(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
N1 H1N O8 0.86 2.00 2.828(4) 161.6 .
N7 H2N O9 0.86 1.98 2.802(3) 158.8 2_677
O1W H1W1 O2 0.85 2.07 2.883(3) 159.3 2_676
O1W H2W1 N8 0.85 2.55 3.360(3) 158.1 2_666
O1W H2W1 O3 0.85 2.08 2.710(4) 129.7 2_666
O1W H2W1 O5 0.85 2.41 3.258(4) 171.8 2_666
O2W H1W2 O7 0.85 1.88 2.713(3) 166.0 2_666
O2W H2W2 O3W 0.89 1.73 2.622(3) 172.6 2_666
C2 H2 O6 0.93 2.47 3.187(5) 134.0 .
C2 H2 O5W 0.93 2.62 3.329(7) 133.2 2_566
C5 H5 O3 0.93 2.53 3.268(4) 136.3 1_565
C9 H9 O4 0.93 2.34 3.242(4) 164.1 1_655
C11 H11 O4W 0.93 2.53 3.292(4) 139.3 1_655
C16 H16 O7 0.93 2.54 3.219(4) 130.1 1_566
C16 H16 O11 0.93 2.45 3.148(5) 132.2 2_677
C17 H17 O4W 0.93 2.58 3.362(5) 142.5 1_565
C20 H20A O8 0.96 2.40 3.349(4) 170.5 .
C21 H21B O5W 0.96 2.51 3.394(6) 152.8 2_667
C21 H21C O9 0.96 2.40 3.358(4) 173.5 2_677
O3W H1W3 O4 0.85 1.96 2.782(3) 161.6 1_655
O3W H2W3 N10 0.85 2.57 3.265(4) 139.9 2_666
O3W H2W3 O10 0.85 1.99 2.823(4) 167.5 2_666
O3W H2W3 O11 0.85 2.50 2.945(4) 113.4 2_666
O4W H1W4 O6 0.98(6) 1.79(6) 2.755(4) 167(6) 1_556
O4W H2W4 O3W 0.93(6) 2.00(6) 2.866(4) 155(5) 2_666
O5W H1W5 O4W 0.88(2) 1.96(4) 2.801(7) 158(8) .
O5W H1W5 O5W 0.88(2) 2.57(8) 2.977(12) 109(6) 2_567
O5W H2W5 O4W 0.88(2) 2.28(4) 3.128(7) 164(8) 2_567
O5W H1W5 O5W 0.88(2) 2.57(8) 2.977(12) 109(6) 2_567

_refine_diff_density_max         0.568
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_pb_6095
_database_code_depnum_ccdc_archive 'CCDC 2400698'
loop_
_audit_author_name
_audit_author_address
'Paulina Bourosh'
;Institute of Applied Physics USM
Moldova
;
_audit_update_record             
;
2024-11-05 deposited with the CCDC.	2025-03-13 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         ?
_chemical_formula_sum            'C21 H28 Cl3 Fe N7 O18.50'
_chemical_formula_weight         836.70

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'
Cl Cl 0.1484 0.1585 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4972(5)
_cell_length_b                   16.7467(7)
_cell_length_c                   17.1179(6)
_cell_angle_alpha                89.179(3)
_cell_angle_beta                 71.646(3)
_cell_angle_gamma                70.421(4)
_cell_volume                     3442.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4455
_cell_measurement_theta_min      3.4170
_cell_measurement_theta_max      26.4830

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_F_000             1712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.758
_shelx_estimated_absorpt_T_min   0.727
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67629
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   CrysAlisPro
_exptl_absorpt_special_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.
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9914
_diffrn_reflns_number            21523
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.979
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_full        25.048
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             12139
_reflns_number_gt                7619
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    SHELXS-98
_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)+(0.1983P)²+2.1528P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         12139
_refine_ls_number_parameters     959
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1326
_refine_ls_R_factor_gt           0.0902
_refine_ls_wR_factor_ref         0.3042
_refine_ls_wR_factor_gt          0.2655
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.008
_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 0.63701(5) 0.29147(5) 0.21448(4) 0.0383(3) Uani 1 1 d . . . . .
N1A N 0.9513(4) 0.1714(3) 0.3014(3) 0.0600(13) Uani 1 1 d . . . . .
H1NA H 0.9541 0.1649 0.2510 0.072 Uiso 1 1 calc R U . . .
N2A N 0.6644(4) 0.2956(3) 0.3857(3) 0.0531(12) Uani 1 1 d . . . . .
N3A N 0.5841(4) 0.3199(3) 0.3489(3) 0.0479(11) Uani 1 1 d . . . . .
N4A N 0.4547(3) 0.3516(3) 0.2649(3) 0.0416(10) Uani 1 1 d . . . . .
N5A N 0.5648(4) 0.3069(3) 0.1149(3) 0.0453(11) Uani 1 1 d . . . . .
N6A N 0.6369(4) 0.2823(3) 0.0346(3) 0.0500(12) Uani 1 1 d . . . . .
N7A N 0.9312(4) 0.1832(3) -0.0381(3) 0.0470(11) Uani 1 1 d . . . . .
H7NA H 0.9384 0.1750 0.0099 0.056 Uiso 1 1 calc R U . . .
O1A O 0.7758(3) 0.2450(3) 0.2509(2) 0.0484(9) Uani 1 1 d . . . . .
O2A O 0.7658(3) 0.2424(3) 0.1038(2) 0.0479(9) Uani 1 1 d . . . . .
C1A C 0.7602(4) 0.2555(4) 0.3284(3) 0.0454(13) Uani 1 1 d . . . . .
C2A C 0.8552(5) 0.2181(4) 0.3578(4) 0.0494(14) Uani 1 1 d . . . . .
C3A C 1.0443(5) 0.1343(4) 0.3212(5) 0.0652(17) Uani 1 1 d . . . . .
H3A H 1.1108 0.1041 0.2801 0.078 Uiso 1 1 calc R U . . .
C4A C 1.0413(6) 0.1408(5) 0.3998(5) 0.076(2) Uani 1 1 d . . . . .
H4A H 1.1052 0.1144 0.4137 0.091 Uiso 1 1 calc R U . . .
C5A C 0.9428(7) 0.1869(5) 0.4599(5) 0.072(2) Uani 1 1 d . . . . .
H5A H 0.9386 0.1911 0.5150 0.087 Uiso 1 1 calc R U . . .
C6A C 0.8513(5) 0.2262(4) 0.4370(4) 0.0577(16) Uani 1 1 d . . . . .
H6A H 0.7850 0.2592 0.4768 0.069 Uiso 1 1 calc R U . . .
C7A C 0.4822(5) 0.3585(4) 0.3943(3) 0.0525(15) Uani 1 1 d . . . . .
C8A C 0.4040(4) 0.3748(4) 0.3467(4) 0.0517(15) Uani 1 1 d . . . . .
C9A C 0.2894(5) 0.4100(4) 0.3804(4) 0.0662(19) Uani 1 1 d . . . . .
H9A H 0.2557 0.4269 0.4368 0.079 Uiso 1 1 calc R U . . .
C10A C 0.2267(5) 0.4196(4) 0.3305(5) 0.070(2) Uani 1 1 d . . . . .
H10A H 0.1494 0.4411 0.3528 0.084 Uiso 1 1 calc R U . . .
C11A C 0.2778(5) 0.3972(4) 0.2463(4) 0.0606(17) Uani 1 1 d . . . . .
H11A H 0.2358 0.4048 0.2111 0.073 Uiso 1 1 calc R U . . .
C12A C 0.3935(4) 0.3631(3) 0.2154(4) 0.0482(13) Uani 1 1 d . . . . .
C13A C 0.4589(5) 0.3377(4) 0.1273(4) 0.0517(14) Uani 1 1 d . . . . .
C14A C 0.7379(4) 0.2499(4) 0.0380(3) 0.0473(13) Uani 1 1 d . . . . .
C15A C 0.8289(5) 0.2214(3) -0.0424(3) 0.0433(12) Uani 1 1 d . . . . .
C16A C 1.0224(5) 0.1573(4) -0.1047(4) 0.0584(16) Uani 1 1 d . . . . .
H16A H 1.0921 0.1331 -0.0985 0.070 Uiso 1 1 calc R U . . .
C17A C 1.0141(6) 0.1662(4) -0.1807(4) 0.0682(19) Uani 1 1 d . . . . .
H17A H 1.0774 0.1479 -0.2275 0.082 Uiso 1 1 calc R U . . .
C18A C 0.9085(6) 0.2035(4) -0.1884(3) 0.0644(18) Uani 1 1 d . . . . .
H18A H 0.9011 0.2093 -0.2406 0.077 Uiso 1 1 calc R U . . .
C19A C 0.8157(5) 0.2316(4) -0.1190(4) 0.0583(16) Uani 1 1 d . . . . .
H19A H 0.7453 0.2570 -0.1236 0.070 Uiso 1 1 calc R U . . .
C20A C 0.4064(5) 0.3468(4) 0.0618(4) 0.0665(18) Uani 1 1 d . . . . .
H20A H 0.3668 0.3078 0.0675 0.100 Uiso 1 1 calc R U . . .
H20B H 0.4631 0.3344 0.0084 0.100 Uiso 1 1 calc R U . . .
H20C H 0.3555 0.4040 0.0671 0.100 Uiso 1 1 calc R U . . .
C21A C 0.4440(6) 0.3863(5) 0.4839(4) 0.085(2) Uani 1 1 d . . . . .
H21A H 0.4051 0.3512 0.5146 0.127 Uiso 1 1 calc R U . . .
H21B H 0.3949 0.4447 0.4944 0.127 Uiso 1 1 calc R U . . .
H21C H 0.5072 0.3811 0.5007 0.127 Uiso 1 1 calc R U . . .
O1W O 0.6193(3) 0.1756(2) 0.2282(3) 0.0602(11) Uani 1 1 d . . . . .
H1W1 H 0.5520 0.1820 0.2561 0.090 Uiso 1 1 d R U . . .
H2W1 H 0.6621 0.1465 0.2538 0.090 Uiso 1 1 d R U . . .
O2W O 0.6534(3) 0.4062(3) 0.2024(2) 0.0552(10) Uani 1 1 d . . . . .
H1W2 H 0.6270 0.4368 0.2501 0.083 Uiso 1 1 d R U . . .
H2W2 H 0.6168 0.4339 0.1708 0.083 Uiso 1 1 d R U . . .
Fe2 Fe 0.63685(6) 0.79346(5) 0.22116(4) 0.0397(3) Uani 1 1 d . . . . .
N1B N 0.9460(4) 0.6876(3) -0.0254(3) 0.0587(13) Uani 1 1 d . . . . .
H1NB H 0.9520 0.6803 0.0230 0.070 Uiso 1 1 calc R U . . .
N2B N 0.6547(4) 0.8003(3) 0.0378(3) 0.0512(12) Uani 1 1 d . . . . .
N3B N 0.5773(4) 0.8221(3) 0.1156(3) 0.0482(11) Uani 1 1 d . . . . .
N4B N 0.4543(3) 0.8511(3) 0.2635(3) 0.0441(10) Uani 1 1 d . . . . .
N5B N 0.5708(4) 0.8053(3) 0.3564(3) 0.0479(11) Uani 1 1 d . . . . .
N6B N 0.6453(4) 0.7787(3) 0.3983(3) 0.0552(13) Uani 1 1 d . . . . .
N7B N 0.9390(4) 0.6743(3) 0.3220(3) 0.0550(13) Uani 1 1 d . . . . .
H7NB H 0.9444 0.6688 0.2708 0.066 Uiso 1 1 calc R U . . .
O1B O 0.7731(3) 0.7537(3) 0.1142(2) 0.0489(10) Uani 1 1 d . . . . .
O2B O 0.7689(3) 0.7423(3) 0.2654(2) 0.0489(9) Uani 1 1 d . . . . .
C1B C 0.7521(5) 0.7637(4) 0.0463(3) 0.0461(13) Uani 1 1 d . . . . .
C2B C 0.8457(4) 0.7306(3) -0.0315(3) 0.0457(13) Uani 1 1 d . . . . .
C3B C 1.0390(5) 0.6550(4) -0.0931(4) 0.0616(16) Uani 1 1 d . . . . .
H3B H 1.1084 0.6280 -0.0873 0.074 Uiso 1 1 calc R U . . .
C4B C 1.0279(5) 0.6627(4) -0.1685(4) 0.0614(17) Uani 1 1 d . . . . .
H4B H 1.0902 0.6401 -0.2155 0.074 Uiso 1 1 calc R U . . .
C5B C 0.9241(5) 0.7045(4) -0.1770(4) 0.0594(16) Uani 1 1 d . . . . .
H5B H 0.9157 0.7088 -0.2289 0.071 Uiso 1 1 calc R U . . .
C6B C 0.8367(5) 0.7381(4) -0.1082(3) 0.0490(14) Uani 1 1 d . . . . .
H6B H 0.7674 0.7675 -0.1132 0.059 Uiso 1 1 calc R U . . .
C7B C 0.4738(5) 0.8584(4) 0.1225(4) 0.0556(15) Uani 1 1 d . . . . .
C8B C 0.3995(4) 0.8732(4) 0.2099(4) 0.0504(14) Uani 1 1 d . . . . .
C9B C 0.2846(5) 0.9059(4) 0.2339(4) 0.0626(17) Uani 1 1 d . . . . .
H9B H 0.2483 0.9210 0.1950 0.075 Uiso 1 1 calc R U . . .
C10B C 0.2255(5) 0.9157(4) 0.3166(5) 0.0668(18) Uani 1 1 d . . . . .
H10B H 0.1481 0.9361 0.3344 0.080 Uiso 1 1 calc R U . . .
C11B C 0.2800(5) 0.8954(4) 0.3727(4) 0.0603(17) Uani 1 1 d . . . . .
H11B H 0.2406 0.9036 0.4291 0.072 Uiso 1 1 calc R U . . .
C12B C 0.3953(4) 0.8624(4) 0.3442(4) 0.0505(14) Uani 1 1 d . . . . .
C13B C 0.4668(5) 0.8361(4) 0.3980(3) 0.0506(14) Uani 1 1 d . . . . .
C14B C 0.7449(4) 0.7477(4) 0.3440(3) 0.0483(13) Uani 1 1 d . . . . .
C15B C 0.8388(5) 0.7144(4) 0.3773(3) 0.0476(13) Uani 1 1 d . . . . .
C16B C 1.0316(6) 0.6422(4) 0.3425(4) 0.0653(18) Uani 1 1 d . . . . .
H16B H 1.1003 0.6165 0.3019 0.078 Uiso 1 1 calc R U . . .
C17B C 1.0233(6) 0.6476(5) 0.4248(5) 0.072(2) Uani 1 1 d . . . . .
H17B H 1.0866 0.6248 0.4402 0.086 Uiso 1 1 calc R U . . .
C18B C 0.9227(7) 0.6864(5) 0.4831(5) 0.072(2) Uani 1 1 d . . . . .
H18B H 0.9166 0.6901 0.5387 0.086 Uiso 1 1 calc R U . . .
C19B C 0.8286(6) 0.7207(4) 0.4594(4) 0.0632(17) Uani 1 1 d . . . . .
H19B H 0.7593 0.7477 0.4990 0.076 Uiso 1 1 calc R U . . .
C20B C 0.4175(5) 0.8456(5) 0.4891(4) 0.076(2) Uani 1 1 d . . . . .
H20D H 0.3643 0.9022 0.5075 0.114 Uiso 1 1 calc R U . . .
H20E H 0.4753 0.8360 0.5133 0.114 Uiso 1 1 calc R U . . .
H20F H 0.3810 0.8049 0.5057 0.114 Uiso 1 1 calc R U . . .
C21B C 0.4300(6) 0.8838(5) 0.0532(4) 0.087(3) Uani 1 1 d . . . . .
H21D H 0.4910 0.8729 0.0024 0.131 Uiso 1 1 calc R U . . .
H21E H 0.3861 0.9434 0.0627 0.131 Uiso 1 1 calc R U . . .
H21F H 0.3845 0.8514 0.0497 0.131 Uiso 1 1 calc R U . . .
O3W O 0.6458(3) 0.9100(3) 0.2258(2) 0.0568(10) Uani 1 1 d . . . . .
H1W3 H 0.6956 0.9147 0.1822 0.085 Uiso 1 1 d R U . . .
H2W3 H 0.6629 0.9184 0.2683 0.085 Uiso 1 1 d R U . . .
O4W O 0.6218(3) 0.6769(2) 0.2160(3) 0.0635(12) Uani 1 1 d . . . . .
H1W4 H 0.5571 0.6796 0.2475 0.095 Uiso 1 1 d R U . . .
H2W4 H 0.6712 0.6406 0.2322 0.095 Uiso 1 1 d R U . . .
Cl1 Cl 0.34642(19) 0.15054(17) 0.2669(3) 0.1279(12) Uani 1 1 d . . . . .
O1 O 0.2389(7) 0.2135(6) 0.2944(8) 0.199(5) Uani 1 1 d . . . . .
O2 O 0.3437(9) 0.0730(6) 0.2776(10) 0.235(6) Uani 1 1 d . . . . .
O3 O 0.3986(8) 0.1755(7) 0.3187(10) 0.229(6) Uani 1 1 d . . . . .
O4 O 0.4088(11) 0.1613(8) 0.1935(7) 0.239(6) Uani 1 1 d . . . . .
Cl2 Cl 0.34435(19) 0.65060(16) 0.3046(2) 0.1147(10) Uani 1 1 d . . . . .
O5 O 0.4037(11) 0.6592(8) 0.3524(9) 0.234(6) Uani 1 1 d . . . . .
O6 O 0.3983(8) 0.6800(7) 0.2291(8) 0.193(4) Uani 1 1 d . . . . .
O7 O 0.2371(6) 0.7104(7) 0.3323(8) 0.209(5) Uani 1 1 d . . . . .
O8 O 0.3442(11) 0.5729(6) 0.2917(10) 0.263(7) Uani 1 1 d . . . . .
Cl3 Cl 0.88842(17) 0.45649(14) 0.38266(13) 0.0829(6) Uani 1 1 d . . . . .
O9 O 0.7983(11) 0.4320(10) 0.4389(16) 0.440(17) Uani 1 1 d D . . . .
O10 O 0.9607(8) 0.3724(5) 0.3655(4) 0.149(3) Uani 1 1 d . . . . .
O11 O 0.9101(7) 0.4985(5) 0.4407(5) 0.147(3) Uani 1 1 d . . . . .
O12 O 0.8182(15) 0.5148(16) 0.3493(11) 0.219(10) Uani 0.55 1 d D . P A 1
O12A O 0.9643(15) 0.4791(9) 0.2984(7) 0.129(6) Uani 0.45 1 d . . P A 2
Cl4 Cl 0.87620(16) 0.94621(13) 0.40112(11) 0.0770(6) Uani 1 1 d . . . . .
O13 O 0.7986(8) 0.9444(7) 0.4826(6) 0.193(4) Uani 1 1 d . . . . .
O14 O 0.9628(6) 0.8687(4) 0.3803(4) 0.116(2) Uani 1 1 d . . . . .
O15 O 0.9075(14) 1.0007(10) 0.4419(11) 0.165(7) Uani 0.55 1 d . . P B 1
O15A O 0.8956(17) 1.0005(11) 0.3509(13) 0.154(8) Uani 0.45 1 d . . P B 2
O16 O 0.8051(9) 0.9327(12) 0.3639(8) 0.294(9) Uani 1 1 d . . . . .
Cl5 Cl 0.89752(17) 0.95141(12) 0.91538(13) 0.0795(6) Uani 1 1 d . . . . .
O17 O 0.8175(8) 0.9338(7) 0.8851(10) 0.239(6) Uani 1 1 d . . . . .
O18 O 0.9095(11) 1.0135(8) 0.8761(9) 0.255(7) Uani 1 1 d . . . . .
O19 O 0.8497(13) 0.9607(14) 0.9927(7) 0.442(16) Uani 1 1 d . . . . .
O20 O 0.9905(6) 0.8772(5) 0.8956(5) 0.139(3) Uani 1 1 d . . . . .
Cl6 Cl 0.11123(18) 0.55739(14) 0.10140(14) 0.0896(7) Uani 1 1 d . . . . .
O21 O 0.1113(8) 0.4821(6) 0.0912(8) 0.216(6) Uani 1 1 d . . . . .
O22 O 0.1748(8) 0.5576(6) 0.1587(6) 0.178(4) Uani 1 1 d . . . . .
O23 O 0.1764(6) 0.5831(6) 0.0320(5) 0.152(3) Uani 1 1 d . . . . .
O24 O 0.0079(6) 0.6236(4) 0.1321(5) 0.131(3) Uani 1 1 d . . . . .
O5W O 0.4068(11) 0.0634(10) 0.4785(12) 0.136(6) Uani 0.4 1 d . . P . .
H1W5 H 0.4730 0.0310 0.4525 0.204 Uiso 0.4 1 d R U P . .
H2W5 H 0.4000 0.0729 0.5289 0.204 Uiso 0.4 1 d R U P . .
O6W O 0.4075(10) 0.5600(8) 0.0683(11) 0.116(5) Uani 0.4 1 d . . P . .
H1W6 H 0.3920 0.5842 0.1160 0.174 Uiso 0.4 1 d R U P . .
H2W6 H 0.4067 0.5966 0.0334 0.174 Uiso 0.4 1 d R U P . .
O7W O 0.8048(5) 0.0430(4) 0.2018(5) 0.108(2) Uani 0.85 1 d . . P . .
H1W7 H 0.7469 0.0807 0.2099 0.161 Uiso 0.85 1 d R U P . .
H2W7 H 0.8272 0.0367 0.2351 0.161 Uiso 0.85 1 d R U P . .
O8W O 0.6101(7) 0.5062(4) 0.3322(4) 0.101(3) Uani 0.75 1 d . . P . .
H1W8 H 0.5715 0.5550 0.3587 0.151 Uiso 0.75 1 d R U P . .
H2W8 H 0.6718 0.5074 0.2997 0.151 Uiso 0.75 1 d R U P . .
O9W O 0.6215(8) 0.0060(5) 0.1084(4) 0.105(3) Uani 0.65 1 d . . P . .
H1W9 H 0.5844 0.0284 0.1577 0.158 Uiso 0.65 1 d R U P . .
H2W9 H 0.6717 0.0275 0.0877 0.158 Uiso 0.65 1 d R U P . .
O10W O 0.8101(6) 0.5498(5) 0.1677(7) 0.132(4) Uani 0.7 1 d . . P . .
H101 H 0.8716 0.5697 0.1552 0.198 Uiso 0.7 1 d R U P . .
H102 H 0.8116 0.5367 0.2213 0.198 Uiso 0.7 1 d R U P . .
O11W O 0.5761(11) 1.0095(6) 0.3606(6) 0.153(5) Uani 0.65 1 d . . P . .
H111 H 0.6097 0.9811 0.3133 0.229 Uiso 0.65 1 d R U P . .
H112 H 0.6185 0.9960 0.3900 0.229 Uiso 0.65 1 d R U P . .
O12W O 0.6024(11) 0.5049(7) 0.0927(6) 0.132(4) Uani 0.6 1 d . . P . .
H121 H 0.6665 0.4760 0.0557 0.198 Uiso 0.6 1 d R U P . .
H122 H 0.5436 0.5181 0.0850 0.198 Uiso 0.6 1 d R U P . .


_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 O2W 2.007(4) . ?
Fe1 O1W 2.035(4) . ?
Fe1 O1A 2.061(4) . ?
Fe1 O2A 2.073(3) . ?
Fe1 N5A 2.189(4) . ?
Fe1 N3A 2.192(4) . ?
Fe1 N4A 2.200(4) . ?
N1A C2A 1.334(8) . ?
N1A C3A 1.347(8) . ?
N2A C1A 1.312(7) . ?
N2A N3A 1.364(6) . ?
N3A C7A 1.288(7) . ?
N4A C12A 1.329(7) . ?
N4A C8A 1.347(7) . ?
N5A C13A 1.293(7) . ?
N5A N6A 1.382(6) . ?
N6A C14A 1.309(7) . ?
N7A C16A 1.333(7) . ?
N7A C15A 1.339(7) . ?
O1A C1A 1.282(6) . ?
O2A C14A 1.287(6) . ?
C1A C2A 1.466(8) . ?
C2A C6A 1.347(8) . ?
C3A C4A 1.338(10) . ?
C4A C5A 1.377(10) . ?
C5A C6A 1.366(9) . ?
C7A C8A 1.480(9) . ?
C7A C21A 1.483(8) . ?
C8A C9A 1.382(8) . ?
C9A C10A 1.355(10) . ?
C10A C11A 1.381(10) . ?
C11A C12A 1.392(8) . ?
C12A C13A 1.471(8) . ?
C13A C20A 1.485(8) . ?
C14A C15A 1.481(7) . ?
C15A C19A 1.378(8) . ?
C16A C17A 1.343(9) . ?
C17A C18A 1.400(10) . ?
C18A C19A 1.373(8) . ?
Fe2 O3W 2.000(4) . ?
Fe2 O4W 2.035(4) . ?
Fe2 O1B 2.066(3) . ?
Fe2 O2B 2.072(4) . ?
Fe2 N3B 2.185(5) . ?
Fe2 N5B 2.188(4) . ?
Fe2 N4B 2.197(4) . ?
N1B C2B 1.340(7) . ?
N1B C3B 1.364(7) . ?
N2B C1B 1.305(7) . ?
N2B N3B 1.371(6) . ?
N3B C7B 1.289(7) . ?
N4B C8B 1.327(7) . ?
N4B C12B 1.340(7) . ?
N5B C13B 1.280(7) . ?
N5B N6B 1.368(6) . ?
N6B C14B 1.304(7) . ?
N7B C15B 1.334(7) . ?
N7B C16B 1.339(8) . ?
O1B C1B 1.277(6) . ?
O2B C14B 1.278(6) . ?
C1B C2B 1.472(7) . ?
C2B C6B 1.358(7) . ?
C3B C4B 1.345(9) . ?
C4B C5B 1.394(9) . ?
C5B C6B 1.339(8) . ?
C7B C21B 1.482(8) . ?
C7B C8B 1.484(8) . ?
C8B C9B 1.382(8) . ?
C9B C10B 1.368(10) . ?
C10B C11B 1.358(10) . ?
C11B C12B 1.385(8) . ?
C12B C13B 1.496(8) . ?
C13B C20B 1.477(8) . ?
C14B C15B 1.488(8) . ?
C15B C19B 1.371(8) . ?
C16B C17B 1.379(10) . ?
C17B C18B 1.355(10) . ?
C18B C19B 1.392(9) . ?
Cl1 O2 1.319(9) . ?
Cl1 O4 1.322(10) . ?
Cl1 O1 1.413(9) . ?
Cl1 O3 1.435(13) . ?
Cl2 O8 1.324(9) . ?
Cl2 O5 1.350(11) . ?
Cl2 O7 1.391(8) . ?
Cl2 O6 1.439(11) . ?
Cl3 O12 1.371(14) . ?
Cl3 O11 1.381(7) . ?
Cl3 O10 1.390(8) . ?
Cl3 O9 1.469(16) . ?
Cl3 O12A 1.608(11) . ?
Cl4 O15A 1.276(14) . ?
Cl4 O14 1.382(6) . ?
Cl4 O16 1.383(14) . ?
Cl4 O15 1.401(14) . ?
Cl4 O13 1.464(9) . ?
Cl5 O18 1.259(10) . ?
Cl5 O19 1.262(12) . ?
Cl5 O20 1.391(6) . ?
Cl5 O17 1.446(11) . ?
Cl6 O21 1.275(9) . ?
Cl6 O23 1.397(8) . ?
Cl6 O24 1.403(6) . ?
Cl6 O22 1.493(9) . ?

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
O2W Fe1 O1W 179.29(17) . . ?
O2W Fe1 O1A 91.70(16) . . ?
O1W Fe1 O1A 88.27(16) . . ?
O2W Fe1 O2A 90.56(16) . . ?
O1W Fe1 O2A 90.12(17) . . ?
O1A Fe1 O2A 76.68(13) . . ?
O2W Fe1 N5A 91.00(17) . . ?
O1W Fe1 N5A 89.40(17) . . ?
O1A Fe1 N5A 148.58(15) . . ?
O2A Fe1 N5A 72.00(15) . . ?
O2W Fe1 N3A 88.37(17) . . ?
O1W Fe1 N3A 90.94(18) . . ?
O1A Fe1 N3A 71.84(15) . . ?
O2A Fe1 N3A 148.45(16) . . ?
N5A Fe1 N3A 139.54(17) . . ?
O2W Fe1 N4A 90.71(16) . . ?
O1W Fe1 N4A 88.87(16) . . ?
O1A Fe1 N4A 141.66(15) . . ?
O2A Fe1 N4A 141.56(15) . . ?
N5A Fe1 N4A 69.57(16) . . ?
N3A Fe1 N4A 69.99(17) . . ?
C2A N1A C3A 122.0(6) . . ?
C1A N2A N3A 108.2(4) . . ?
C7A N3A N2A 119.0(5) . . ?
C7A N3A Fe1 123.4(4) . . ?
N2A N3A Fe1 117.6(3) . . ?
C12A N4A C8A 119.5(5) . . ?
C12A N4A Fe1 120.4(4) . . ?
C8A N4A Fe1 120.1(4) . . ?
C13A N5A N6A 118.7(5) . . ?
C13A N5A Fe1 123.5(4) . . ?
N6A N5A Fe1 117.8(3) . . ?
C14A N6A N5A 107.5(4) . . ?
C16A N7A C15A 123.0(5) . . ?
C1A O1A Fe1 116.7(3) . . ?
C14A O2A Fe1 116.0(3) . . ?
O1A C1A N2A 125.5(5) . . ?
O1A C1A C2A 118.6(5) . . ?
N2A C1A C2A 115.9(5) . . ?
N1A C2A C6A 118.5(6) . . ?
N1A C2A C1A 116.7(5) . . ?
C6A C2A C1A 124.8(6) . . ?
C4A C3A N1A 120.2(7) . . ?
C3A C4A C5A 119.3(6) . . ?
C6A C5A C4A 118.8(6) . . ?
C2A C6A C5A 121.2(7) . . ?
N3A C7A C8A 112.6(5) . . ?
N3A C7A C21A 125.3(6) . . ?
C8A C7A C21A 122.1(5) . . ?
N4A C8A C9A 121.3(6) . . ?
N4A C8A C7A 113.7(4) . . ?
C9A C8A C7A 125.0(6) . . ?
C10A C9A C8A 119.4(6) . . ?
C9A C10A C11A 119.8(6) . . ?
C10A C11A C12A 118.5(6) . . ?
N4A C12A C11A 121.5(6) . . ?
N4A C12A C13A 114.1(5) . . ?
C11A C12A C13A 124.4(6) . . ?
N5A C13A C12A 112.2(5) . . ?
N5A C13A C20A 125.2(6) . . ?
C12A C13A C20A 122.6(5) . . ?
O2A C14A N6A 126.5(5) . . ?
O2A C14A C15A 117.3(5) . . ?
N6A C14A C15A 116.1(5) . . ?
N7A C15A C19A 119.1(5) . . ?
N7A C15A C14A 115.6(4) . . ?
C19A C15A C14A 125.4(5) . . ?
N7A C16A C17A 120.2(6) . . ?
C16A C17A C18A 118.8(6) . . ?
C19A C18A C17A 120.1(6) . . ?
C18A C19A C15A 118.8(6) . . ?
O3W Fe2 O4W 177.76(16) . . ?
O3W Fe2 O1B 91.71(16) . . ?
O4W Fe2 O1B 89.36(16) . . ?
O3W Fe2 O2B 92.40(16) . . ?
O4W Fe2 O2B 89.75(17) . . ?
O1B Fe2 O2B 77.00(14) . . ?
O3W Fe2 N3B 89.35(17) . . ?
O4W Fe2 N3B 89.12(18) . . ?
O1B Fe2 N3B 71.84(15) . . ?
O2B Fe2 N3B 148.83(16) . . ?
O3W Fe2 N5B 89.72(17) . . ?
O4W Fe2 N5B 90.38(18) . . ?
O1B Fe2 N5B 148.64(16) . . ?
O2B Fe2 N5B 71.64(15) . . ?
N3B Fe2 N5B 139.51(17) . . ?
O3W Fe2 N4B 89.21(17) . . ?
O4W Fe2 N4B 88.73(16) . . ?
O1B Fe2 N4B 141.36(16) . . ?
O2B Fe2 N4B 141.56(16) . . ?
N3B Fe2 N4B 69.55(16) . . ?
N5B Fe2 N4B 69.96(17) . . ?
C2B N1B C3B 122.4(5) . . ?
C1B N2B N3B 107.4(4) . . ?
C7B N3B N2B 118.4(5) . . ?
C7B N3B Fe2 123.7(4) . . ?
N2B N3B Fe2 117.9(3) . . ?
C8B N4B C12B 118.2(5) . . ?
C8B N4B Fe2 121.1(4) . . ?
C12B N4B Fe2 120.6(4) . . ?
C13B N5B N6B 118.6(5) . . ?
C13B N5B Fe2 123.6(4) . . ?
N6B N5B Fe2 117.8(3) . . ?
C14B N6B N5B 108.0(4) . . ?
C15B N7B C16B 123.1(6) . . ?
C1B O1B Fe2 116.1(3) . . ?
C14B O2B Fe2 116.3(3) . . ?
O1B C1B N2B 126.7(5) . . ?
O1B C1B C2B 118.0(5) . . ?
N2B C1B C2B 115.3(5) . . ?
N1B C2B C6B 118.0(5) . . ?
N1B C2B C1B 117.2(5) . . ?
C6B C2B C1B 124.7(5) . . ?
C4B C3B N1B 118.4(6) . . ?
C3B C4B C5B 120.6(6) . . ?
C6B C5B C4B 118.2(6) . . ?
C5B C6B C2B 122.3(6) . . ?
N3B C7B C21B 125.7(6) . . ?
N3B C7B C8B 112.3(5) . . ?
C21B C7B C8B 122.0(5) . . ?
N4B C8B C9B 122.7(6) . . ?
N4B C8B C7B 113.2(5) . . ?
C9B C8B C7B 124.0(6) . . ?
C10B C9B C8B 118.3(6) . . ?
C11B C10B C9B 120.0(6) . . ?
C10B C11B C12B 118.7(6) . . ?
N4B C12B C11B 122.1(6) . . ?
N4B C12B C13B 113.0(5) . . ?
C11B C12B C13B 125.0(5) . . ?
N5B C13B C20B 126.0(6) . . ?
N5B C13B C12B 112.7(5) . . ?
C20B C13B C12B 121.3(5) . . ?
O2B C14B N6B 126.2(5) . . ?
O2B C14B C15B 117.4(5) . . ?
N6B C14B C15B 116.5(5) . . ?
N7B C15B C19B 118.9(6) . . ?
N7B C15B C14B 116.3(5) . . ?
C19B C15B C14B 124.8(6) . . ?
N7B C16B C17B 119.0(7) . . ?
C18B C17B C16B 119.8(6) . . ?
C17B C18B C19B 119.7(6) . . ?
C15B C19B C18B 119.5(7) . . ?
O2 Cl1 O4 116.5(9) . . ?
O2 Cl1 O1 112.2(6) . . ?
O4 Cl1 O1 113.1(8) . . ?
O2 Cl1 O3 111.7(8) . . ?
O4 Cl1 O3 100.1(8) . . ?
O1 Cl1 O3 101.5(7) . . ?
O8 Cl2 O5 116.3(9) . . ?
O8 Cl2 O7 111.9(7) . . ?
O5 Cl2 O7 110.9(8) . . ?
O8 Cl2 O6 111.6(8) . . ?
O5 Cl2 O6 101.0(7) . . ?
O7 Cl2 O6 104.0(7) . . ?
O12 Cl3 O11 109.3(11) . . ?
O12 Cl3 O10 139.3(10) . . ?
O11 Cl3 O10 109.8(5) . . ?
O12 Cl3 O9 93.3(8) . . ?
O11 Cl3 O9 98.6(11) . . ?
O10 Cl3 O9 91.7(7) . . ?
O11 Cl3 O12A 100.7(6) . . ?
O10 Cl3 O12A 89.5(7) . . ?
O9 Cl3 O12A 159.1(11) . . ?
O15A Cl4 O14 111.9(11) . . ?
O15A Cl4 O16 90.6(10) . . ?
O14 Cl4 O16 101.6(7) . . ?
O14 Cl4 O15 107.2(8) . . ?
O16 Cl4 O15 150.7(10) . . ?
O15A Cl4 O13 138.8(11) . . ?
O14 Cl4 O13 108.3(5) . . ?
O16 Cl4 O13 90.1(7) . . ?
O15 Cl4 O13 85.7(8) . . ?
O18 Cl5 O19 121.4(13) . . ?
O18 Cl5 O20 116.0(8) . . ?
O19 Cl5 O20 108.3(8) . . ?
O18 Cl5 O17 100.3(8) . . ?
O19 Cl5 O17 102.0(12) . . ?
O20 Cl5 O17 106.4(6) . . ?
O21 Cl6 O23 114.3(7) . . ?
O21 Cl6 O24 117.9(6) . . ?
O23 Cl6 O24 107.7(5) . . ?
O21 Cl6 O22 108.5(7) . . ?
O23 Cl6 O22 99.0(6) . . ?
O24 Cl6 O22 107.5(5) . . ?

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
N1A H1NA O20 0.86 2.42 3.261(10) 165.5 2_766
N7A H7NA O20 0.86 2.16 2.988(8) 160.4 2_766
C4A H4A O13 0.93 2.52 3.369(13) 151.7 2_766
C9A H9A O11 0.93 2.49 3.340(9) 151.6 2_666
C11A H11A O22 0.93 2.65 3.177(10) 116.6 .
C16A H16A O19 0.93 2.52 3.202(15) 130.3 2_766
C17A H17A O16 0.93 2.47 3.339(13) 155.1 2_765
C20A H20A N2B 0.96 2.72 3.466(9) 135.4 2_665
O1W H1W1 Cl1 0.85 2.94 3.697(5) 148.4 .
O1W H1W1 O3 0.85 2.05 2.892(12) 170.3 .
O1W H1W1 O4 0.85 2.60 3.162(16) 124.4 .
O1W H2W1 O7W 0.85 2.06 2.644(7) 125.4 .
O2W H1W2 O8W 0.87 1.75 2.591(7) 162.5 .
O2W H2W2 O12W 0.87 1.79 2.588(8) 151.3 .
N1B H1NB O24 0.86 2.31 3.140(9) 163.0 1_655
N7B H7NB O24 0.86 2.30 3.130(9) 163.0 1_655
C3B H3B O23 0.93 2.50 3.226(11) 135.0 1_655
C11B H11B O15 0.93 2.57 3.413(14) 150.7 2_676
C16B H16B O22 0.93 2.42 3.179(13) 139.0 1_655
C20B H20F N2A 0.96 2.56 3.394(8) 145.7 2_666
O3W H1W3 O9W 0.86 2.16 2.589(8) 110.9 1_565
O3W H2W3 O11W 0.86 1.98 2.584(9) 127.2 .
O4W H1W4 Cl2 0.86 2.93 3.745(5) 159.5 .
O4W H1W4 O5 0.86 2.40 3.231(16) 165.1 .
O4W H1W4 O6 0.86 2.26 2.936(11) 135.9 .
O4W H2W4 O10W 0.86 1.97 2.603(8) 130.0 .
O5W H1W5 O5W 0.85 2.44 2.99(3) 122.6 2_656
O5W H1W5 O11W 0.85 1.69 2.424(18) 143.8 1_545
O5W H2W5 N6B 0.85 2.59 3.148(18) 124.6 2_666
O5W H2W5 O11W 0.85 2.37 3.04(2) 136.7 2_666
O6W H1W6 O6 0.85 2.57 3.38(2) 159.0 .
O6W H2W6 N6A 0.85 2.32 3.148(16) 165.1 2_665
O7W H1W7 O1W 0.79 1.85 2.644(7) 174.7 .
O7W H2W7 O15A 0.72 2.43 3.14(2) 172.9 1_545
O8W H1W8 O5 0.85 2.38 3.014(13) 131.3 .
O8W H2W8 O12 0.85 2.42 2.96(2) 122.3 .
O9W H1W9 O4 0.85 2.56 3.098(16) 122.6 .
O9W H2W9 O19 0.85 2.34 2.935(18) 127.9 1_544
O10W H101 O24 0.96 2.24 3.193(12) 176.3 1_655
O10W H102 O12 0.95 2.24 3.185(19) 175.6 .
O11W H111 O3W 0.85 1.76 2.584(9) 162.4 .
O11W H112 O16 0.85 2.28 2.942(16) 135.2 .
O11W H112 O5W 0.85 2.42 3.04(2) 130.4 2_666
O12W H121 O23 0.88 2.09 2.961(14) 174.7 2_665
O12W H122 O6W 0.80 1.85 2.646(17) 174.0 .

_refine_diff_density_max         1.024
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.120

# start Validation Reply Form
_vrf_PLAT420_pb_6095             
;
PROBLEM: D-H Bond Without Acceptor  O12W     --H122     .     Please Check 
RESPONSE: The occupancy coefficient of O6W is lower than that of O12W
;
_vrf_PLAT910_pb_6095             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         21 Note  
RESPONSE: A few reflection have been ommited due to beam stop shaddow
;
