# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_asb628
_database_code_depnum_ccdc_archive 'CCDC 2287842'
loop_
_audit_author_name
_audit_author_address
'Joseph W. Ziller'
;University of California, Irvine
United States of America
;
_audit_update_record             
;
2023-08-10 deposited with the CCDC.	2023-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '[(TMTACN)Fe(II)-(OH)-Mn(III)poat]OTf'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H64 F3 Fe Mn N7 O7 P3 S'
_chemical_formula_weight         1191.86

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'
F F 0.0171 0.0103 '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'
Mn Mn 0.3368 0.7283 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   14.8784(8)
_cell_length_b                   17.2401(9)
_cell_length_c                   21.4396(11)
_cell_angle_alpha                90.8210(10)
_cell_angle_beta                 90.3550(9)
_cell_angle_gamma                98.1446(9)
_cell_volume                     5443.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    9930
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      28.12

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_F_000             2480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.098
_exptl_absorpt_coefficient_mu    0.693
_shelx_estimated_absorpt_T_min   0.897
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6954
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   
; 
Reflections not merged 
78050 Corrected reflections written to file asb628s.hkl 
Estimated minimum and maximum transmission:  0.6954  0.7457 
The ratio (0.9325) of these values is more reliable than their absolute values 
Additional spherical absorption correction applied with mu*r =  0.2000 
Lambda/2 correction factor = 0.00150 
;
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71737
_diffrn_reflns_av_unetI/netI     0.0866
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.514
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             24005
_reflns_number_gt                16338
_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       'Bruker APEX2 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
A green crystal of approximate dimensions 0.098 x 0.157 x 0.160 mm was mounted 
in a cryoloop and transferred to a Bruker SMART APEX II diffractometer system.  
The APEX2 program package was used to determine the unit-cell parameters and 
for data collection (120 sec/frame scan time).  The raw frame data was processed 
using SAINT and SADABS to yield the reflection data file.  Subsequent 
calculations were carried out using the SHELXTL program package.  There were no 
systematic absences nor any diffraction symmetry other than the Friedel condition.  
The centrosymmetric triclinic space group P-1 was assigned and later determined to 
be correct.

The structure was solved by direct methods and refined on F2 by full-matrix 
least-squares techniques.  The analytical scattering factors for neutral atoms 
were used throughout the analysis. Hydrogen atoms H(1) and H(8) were located from a 
difference-Fourier map and refined (x,y,z and Uiso).  The remaining hydrogen atoms 
were included using a riding model.  There were two molecules of the formula-unit 
present (Z = 4).  Several atoms were disordered and included using multiple components 
with partial site-occupancy-factors.

Least-squares analysis yielded wR2 = 0.0978 and Goof = 1.001 for 1369 variables 
refined against 24005 data (0.78 Å), R1 = 0.0474 for those 16338 data with 
I > 2.0sigma(I).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0338P)²+1.1325P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         24005
_refine_ls_number_parameters     1369
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.0978
_refine_ls_wR_factor_gt          0.0855
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT201_asb628              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         12 Report
RESPONSE: ...Several disordered atoms were refined using isotrpoic displacement
parameters.
;
# end Validation Reply Form 

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 0.55954(3) 0.34269(2) 0.75211(2) 0.01095(9) Uani 1 1 d . . . . .
Mn1 Mn 0.76555(3) 0.30291(2) 0.80563(2) 0.00988(9) Uani 1 1 d . . . . .
P1 P 0.77662(5) 0.12886(4) 0.74360(3) 0.01247(15) Uani 1 1 d . . . . .
P2 P 0.75284(5) 0.47267(4) 0.73944(3) 0.01298(15) Uani 1 1 d . . . . .
P3 P 0.60365(5) 0.32457(4) 0.90558(3) 0.01125(15) Uani 1 1 d . . . . .
O1 O 0.66458(12) 0.27955(11) 0.75491(8) 0.0125(4) Uani 1 1 d D . . . .
H1 H 0.661(2) 0.2325(4) 0.7471(15) 0.033(10) Uiso 1 1 d D . . . .
O2 O 0.67728(12) 0.12836(10) 0.73115(9) 0.0163(4) Uani 1 1 d . . . . .
O3 O 0.65238(12) 0.44382(10) 0.73599(8) 0.0140(4) Uani 1 1 d . . . . .
O4 O 0.55378(12) 0.34562(10) 0.84830(8) 0.0131(4) Uani 1 1 d . . . . .
N1 N 0.88008(14) 0.32370(13) 0.86043(10) 0.0123(5) Uani 1 1 d . . . . .
N2 N 0.82354(14) 0.20846(12) 0.77953(10) 0.0127(5) Uani 1 1 d . . . . .
N3 N 0.80897(15) 0.41657(13) 0.77891(11) 0.0149(5) Uani 1 1 d . . . . .
N4 N 0.70542(14) 0.30711(13) 0.89198(10) 0.0132(5) Uani 1 1 d . . . . .
N5 N 0.52990(16) 0.33402(13) 0.64858(10) 0.0156(5) Uani 1 1 d . . . . .
N6 N 0.44445(16) 0.41058(15) 0.74630(10) 0.0203(6) Uani 1 1 d . . . . .
N7 N 0.44057(16) 0.24338(14) 0.74641(11) 0.0226(6) Uani 1 1 d . . . . .
C1 C 0.91417(18) 0.20542(16) 0.80679(13) 0.0149(6) Uani 1 1 d . . . . .
H1A H 0.9544 0.1861 0.7753 0.018 Uiso 1 1 calc R U . . .
H1B H 0.9094 0.1695 0.8426 0.018 Uiso 1 1 calc R U . . .
C2 C 0.95220(18) 0.28730(15) 0.82798(13) 0.0145(6) Uani 1 1 d . . . . .
H2A H 1.0042 0.2855 0.8567 0.017 Uiso 1 1 calc R U . . .
H2B H 0.9740 0.3190 0.7915 0.017 Uiso 1 1 calc R U . . .
C3 C 0.89914(19) 0.44749(16) 0.80439(14) 0.0196(7) Uani 1 1 d . . . . .
H3A H 0.9051 0.5052 0.8095 0.024 Uiso 1 1 calc R U . . .
H3B H 0.9471 0.4347 0.7758 0.024 Uiso 1 1 calc R U . . .
C4 C 0.90845(19) 0.40977(15) 0.86711(13) 0.0181(6) Uani 1 1 d . . . . .
H4A H 0.9723 0.4205 0.8818 0.022 Uiso 1 1 calc R U . . .
H4B H 0.8698 0.4319 0.8982 0.022 Uiso 1 1 calc R U . . .
C5 C 0.76936(19) 0.30987(18) 0.94532(13) 0.0191(7) Uani 1 1 d . . . . .
H5A H 0.7436 0.2736 0.9781 0.023 Uiso 1 1 calc R U . . .
H5B H 0.7807 0.3635 0.9634 0.023 Uiso 1 1 calc R U . . .
C6 C 0.85744(18) 0.28570(17) 0.92132(12) 0.0174(6) Uani 1 1 d . . . . .
H6A H 0.9071 0.3019 0.9518 0.021 Uiso 1 1 calc R U . . .
H6B H 0.8506 0.2280 0.9160 0.021 Uiso 1 1 calc R U . . .
C7 C 0.79607(18) 0.04846(15) 0.79370(13) 0.0136(6) Uani 1 1 d . . . . .
C8 C 0.7413(2) 0.03821(17) 0.84658(13) 0.0201(7) Uani 1 1 d . . . . .
H8A H 0.6931 0.0684 0.8518 0.024 Uiso 1 1 calc R U . . .
C9 C 0.7568(2) -0.01567(18) 0.89146(14) 0.0266(7) Uani 1 1 d . . . . .
H9 H 0.7190 -0.0226 0.9271 0.032 Uiso 1 1 calc R U . . .
C10 C 0.8272(2) -0.05924(18) 0.88438(14) 0.0278(8) Uani 1 1 d . . . . .
H10 H 0.8378 -0.0962 0.9151 0.033 Uiso 1 1 calc R U . . .
C11 C 0.8817(2) -0.04908(18) 0.83304(15) 0.0312(8) Uani 1 1 d . . . . .
H11 H 0.9302 -0.0790 0.8284 0.037 Uiso 1 1 calc R U . . .
C12 C 0.8667(2) 0.00445(17) 0.78769(14) 0.0234(7) Uani 1 1 d . . . . .
H12 H 0.9050 0.0109 0.7523 0.028 Uiso 1 1 calc R U . . .
C13 C 0.83751(18) 0.11670(16) 0.67206(12) 0.0145(6) Uani 1 1 d . . . . .
C14 C 0.82986(19) 0.04433(17) 0.64063(13) 0.0190(6) Uani 1 1 d . . . . .
H14 H 0.7942 -0.0001 0.6580 0.023 Uiso 1 1 calc R U . . .
C15 C 0.8736(2) 0.03675(18) 0.58453(14) 0.0233(7) Uani 1 1 d . . . . .
H15 H 0.8679 -0.0127 0.5636 0.028 Uiso 1 1 calc R U . . .
C16 C 0.9256(2) 0.10119(19) 0.55894(14) 0.0249(7) Uani 1 1 d . . . . .
H16 H 0.9564 0.0959 0.5207 0.030 Uiso 1 1 calc R U . . .
C17 C 0.9328(2) 0.17341(18) 0.58910(13) 0.0218(7) Uani 1 1 d . . . . .
H17 H 0.9678 0.2178 0.5712 0.026 Uiso 1 1 calc R U . . .
C18 C 0.88922(19) 0.18121(17) 0.64523(13) 0.0172(6) Uani 1 1 d . . . . .
H18 H 0.8946 0.2310 0.6656 0.021 Uiso 1 1 calc R U . . .
C19 C 0.7954(2) 0.48304(16) 0.66043(13) 0.0194(7) Uani 1 1 d . . . . .
C20 C 0.8629(2) 0.44017(19) 0.64035(15) 0.0279(8) Uani 1 1 d . . . . .
H20 H 0.8896 0.4083 0.6689 0.033 Uiso 1 1 calc R U . . .
C21 C 0.8914(2) 0.4441(2) 0.57843(17) 0.0442(10) Uani 1 1 d . . . . .
H21 H 0.9371 0.4148 0.5646 0.053 Uiso 1 1 calc R U . . .
C22 C 0.8521(3) 0.4913(2) 0.53697(17) 0.0490(11) Uani 1 1 d . . . . .
H22 H 0.8715 0.4940 0.4948 0.059 Uiso 1 1 calc R U . . .
C23 C 0.7863(3) 0.5338(2) 0.55606(15) 0.0418(10) Uani 1 1 d . . . . .
H23 H 0.7603 0.5659 0.5273 0.050 Uiso 1 1 calc R U . . .
C24 C 0.7574(2) 0.53000(18) 0.61724(14) 0.0286(8) Uani 1 1 d . . . . .
H24 H 0.7114 0.5595 0.6303 0.034 Uiso 1 1 calc R U . . .
C25 C 0.77181(18) 0.56984(15) 0.77572(12) 0.0137(6) Uani 1 1 d . . . . .
C26 C 0.79827(19) 0.64002(16) 0.74494(14) 0.0186(6) Uani 1 1 d . . . . .
H26 H 0.8084 0.6394 0.7012 0.022 Uiso 1 1 calc R U . . .
C27 C 0.8099(2) 0.71105(17) 0.77783(15) 0.0231(7) Uani 1 1 d . . . . .
H27 H 0.8272 0.7586 0.7564 0.028 Uiso 1 1 calc R U . . .
C28 C 0.7964(2) 0.71265(18) 0.84151(15) 0.0256(7) Uani 1 1 d . . . . .
H28 H 0.8049 0.7611 0.8639 0.031 Uiso 1 1 calc R U . . .
C29 C 0.7703(2) 0.64325(18) 0.87264(14) 0.0248(7) Uani 1 1 d . . . . .
H29 H 0.7609 0.6441 0.9164 0.030 Uiso 1 1 calc R U . . .
C30 C 0.7581(2) 0.57279(17) 0.83993(13) 0.0202(7) Uani 1 1 d . . . . .
H30 H 0.7400 0.5255 0.8616 0.024 Uiso 1 1 calc R U . . .
C31 C 0.60591(17) 0.40175(15) 0.96308(12) 0.0128(6) Uani 1 1 d . . . . .
C32 C 0.60231(18) 0.47854(16) 0.94416(13) 0.0159(6) Uani 1 1 d . . . . .
H32 H 0.5919 0.4886 0.9015 0.019 Uiso 1 1 calc R U . . .
C33 C 0.61381(19) 0.54008(17) 0.98708(13) 0.0198(7) Uani 1 1 d . . . . .
H33 H 0.6120 0.5921 0.9737 0.024 Uiso 1 1 calc R U . . .
C34 C 0.62802(19) 0.52555(17) 1.04946(14) 0.0200(7) Uani 1 1 d . . . . .
H34 H 0.6365 0.5678 1.0788 0.024 Uiso 1 1 calc R U . . .
C35 C 0.62985(18) 0.45005(16) 1.06927(13) 0.0171(6) Uani 1 1 d . . . . .
H35 H 0.6382 0.4402 1.1123 0.021 Uiso 1 1 calc R U . . .
C36 C 0.61952(18) 0.38867(16) 1.02636(13) 0.0164(6) Uani 1 1 d . . . . .
H36 H 0.6217 0.3368 1.0401 0.020 Uiso 1 1 calc R U . . .
C37 C 0.53864(18) 0.23854(15) 0.93922(12) 0.0122(6) Uani 1 1 d . . . . .
C38 C 0.45062(18) 0.24076(16) 0.96145(12) 0.0152(6) Uani 1 1 d . . . . .
H38 H 0.4281 0.2895 0.9649 0.018 Uiso 1 1 calc R U . . .
C39 C 0.3964(2) 0.17253(17) 0.97834(12) 0.0188(6) Uani 1 1 d . . . . .
H39 H 0.3369 0.1744 0.9935 0.023 Uiso 1 1 calc R U . . .
C40 C 0.4292(2) 0.10110(17) 0.97300(13) 0.0188(6) Uani 1 1 d . . . . .
H40 H 0.3913 0.0539 0.9830 0.023 Uiso 1 1 calc R U . . .
C41 C 0.5171(2) 0.09872(17) 0.95306(13) 0.0201(7) Uani 1 1 d . . . . .
H41 H 0.5401 0.0501 0.9509 0.024 Uiso 1 1 calc R U . . .
C42 C 0.57169(19) 0.16707(16) 0.93625(12) 0.0151(6) Uani 1 1 d . . . . .
H42 H 0.6320 0.1651 0.9226 0.018 Uiso 1 1 calc R U . . .
C43 C 0.6148(2) 0.33551(18) 0.61323(13) 0.0240(7) Uani 1 1 d . . . . .
H43A H 0.6557 0.3837 0.6236 0.036 Uiso 1 1 calc R U . . .
H43B H 0.6010 0.3338 0.5684 0.036 Uiso 1 1 calc R U . . .
H43C H 0.6440 0.2900 0.6242 0.036 Uiso 1 1 calc R U . . .
C46 C 0.4628(2) 0.48260(17) 0.78460(14) 0.0233(7) Uani 1 1 d . . . . .
H46A H 0.4731 0.4690 0.8280 0.035 Uiso 1 1 calc R U . . .
H46B H 0.4106 0.5114 0.7823 0.035 Uiso 1 1 calc R U . . .
H46C H 0.5169 0.5154 0.7690 0.035 Uiso 1 1 calc R U . . .
C49 C 0.4472(2) 0.18138(16) 0.79158(13) 0.0192(6) Uani 1 1 d . . . . .
H49A H 0.5060 0.1626 0.7873 0.029 Uiso 1 1 calc R U . . .
H49B H 0.3983 0.1379 0.7837 0.029 Uiso 1 1 calc R U . . .
H49C H 0.4416 0.2022 0.8339 0.029 Uiso 1 1 calc R U . . .
C44 C 0.4974(3) 0.4098(3) 0.6368(2) 0.0170(10) Uiso 0.7 1 d . . P A 1
H44A H 0.4770 0.4113 0.5928 0.020 Uiso 0.7 1 calc R U P A 1
H44B H 0.5478 0.4532 0.6437 0.020 Uiso 0.7 1 calc R U P A 1
C45 C 0.4191(3) 0.4212(3) 0.67987(19) 0.0190(9) Uiso 0.7 1 d . . P A 1
H45A H 0.4029 0.4745 0.6746 0.023 Uiso 0.7 1 calc R U P A 1
H45B H 0.3653 0.3829 0.6685 0.023 Uiso 0.7 1 calc R U P A 1
C47 C 0.3680(3) 0.3536(3) 0.7767(2) 0.0173(10) Uiso 0.7 1 d . . P A 1
H47A H 0.3821 0.3495 0.8216 0.021 Uiso 0.7 1 calc R U P A 1
H47B H 0.3103 0.3756 0.7733 0.021 Uiso 0.7 1 calc R U P A 1
C48 C 0.3548(3) 0.2715(2) 0.7473(2) 0.0191(9) Uiso 0.7 1 d . . P A 1
H48A H 0.3109 0.2360 0.7719 0.023 Uiso 0.7 1 calc R U P A 1
H48B H 0.3307 0.2732 0.7043 0.023 Uiso 0.7 1 calc R U P A 1
C50 C 0.4565(3) 0.2046(2) 0.68193(18) 0.0153(9) Uiso 0.7 1 d . . P A 1
H50A H 0.5127 0.1801 0.6838 0.018 Uiso 0.7 1 calc R U P A 1
H50B H 0.4052 0.1630 0.6722 0.018 Uiso 0.7 1 calc R U P A 1
C51 C 0.4647(3) 0.2653(3) 0.6307(2) 0.0174(11) Uiso 0.7 1 d . . P A 1
H51A H 0.4848 0.2418 0.5917 0.021 Uiso 0.7 1 calc R U P A 1
H51B H 0.4046 0.2817 0.6227 0.021 Uiso 0.7 1 calc R U P A 1
C44B C 0.4615(8) 0.3889(6) 0.6335(5) 0.018(2) Uiso 0.3 1 d . . P A 2
H44C H 0.4765 0.4131 0.5926 0.022 Uiso 0.3 1 calc R U P A 2
H44D H 0.4003 0.3581 0.6300 0.022 Uiso 0.3 1 calc R U P A 2
C45B C 0.4599(7) 0.4520(6) 0.6813(4) 0.020(2) Uiso 0.3 1 d . . P A 2
H45C H 0.4100 0.4827 0.6723 0.024 Uiso 0.3 1 calc R U P A 2
H45D H 0.5180 0.4879 0.6816 0.024 Uiso 0.3 1 calc R U P A 2
C47B C 0.3624(7) 0.3747(6) 0.7566(5) 0.021(3) Uiso 0.3 1 d . . P A 2
H47C H 0.3275 0.3685 0.7169 0.025 Uiso 0.3 1 calc R U P A 2
H47D H 0.3308 0.4067 0.7856 0.025 Uiso 0.3 1 calc R U P A 2
C48B C 0.3661(7) 0.2962(6) 0.7839(5) 0.018(2) Uiso 0.3 1 d . . P A 2
H48C H 0.3046 0.2657 0.7823 0.022 Uiso 0.3 1 calc R U P A 2
H48D H 0.3844 0.3033 0.8284 0.022 Uiso 0.3 1 calc R U P A 2
C50B C 0.4065(7) 0.2283(6) 0.6881(5) 0.027(2) Uiso 0.3 1 d . . P A 2
H50C H 0.3576 0.2603 0.6798 0.032 Uiso 0.3 1 calc R U P A 2
H50D H 0.3808 0.1723 0.6836 0.032 Uiso 0.3 1 calc R U P A 2
C51B C 0.4818(8) 0.2480(7) 0.6437(5) 0.021(3) Uiso 0.3 1 d . . P A 2
H51C H 0.4577 0.2380 0.6007 0.025 Uiso 0.3 1 calc R U P A 2
H51D H 0.5275 0.2124 0.6507 0.025 Uiso 0.3 1 calc R U P A 2
Fe2 Fe 0.39339(3) 0.82611(2) 0.74762(2) 0.01094(9) Uani 1 1 d . . . . .
Mn2 Mn 0.18981(3) 0.73341(2) 0.68955(2) 0.01082(9) Uani 1 1 d . . . . .
P4 P 0.19001(5) 0.55978(4) 0.74755(3) 0.01502(16) Uani 1 1 d . . . . .
P5 P 0.19264(5) 0.89759(4) 0.76764(3) 0.01360(16) Uani 1 1 d . . . . .
P6 P 0.35206(5) 0.80519(4) 0.59485(3) 0.01102(15) Uani 1 1 d . . . . .
O8 O 0.29498(13) 0.73386(11) 0.73583(9) 0.0149(4) Uani 1 1 d D . . . .
H8 H 0.298(3) 0.6880(7) 0.7442(17) 0.053(13) Uiso 1 1 d D . . . .
O9 O 0.29013(12) 0.58310(11) 0.75756(9) 0.0198(5) Uani 1 1 d . . . . .
O10 O 0.29329(12) 0.89463(10) 0.76969(8) 0.0140(4) Uani 1 1 d . . . . .
O11 O 0.40358(12) 0.83886(10) 0.65212(8) 0.0131(4) Uani 1 1 d . . . . .
N8 N 0.07127(15) 0.72675(13) 0.63868(10) 0.0142(5) Uani 1 1 d . . . . .
N9 N 0.14486(15) 0.61809(13) 0.70131(11) 0.0152(5) Uani 1 1 d . . . . .
N10 N 0.13474(15) 0.82120(13) 0.73493(10) 0.0144(5) Uani 1 1 d . . . . .
N11 N 0.24608(15) 0.77775(13) 0.60748(10) 0.0141(5) Uani 1 1 d . . . . .
N12 N 0.42001(16) 0.82225(14) 0.85177(11) 0.0194(6) Uani 1 1 d . . . . .
N13 N 0.50271(15) 0.92706(13) 0.75909(10) 0.0147(5) Uani 1 1 d . . . . .
N14 N 0.51920(16) 0.76292(14) 0.75243(11) 0.0210(6) Uani 1 1 d . . . . .
C53 C 0.05444(18) 0.59101(16) 0.67384(13) 0.0184(6) Uani 1 1 d . . . . .
H53A H 0.0065 0.5947 0.7051 0.022 Uiso 1 1 calc R U . . .
H53B H 0.0504 0.5358 0.6595 0.022 Uiso 1 1 calc R U . . .
C54 C 0.0425(2) 0.64324(16) 0.61942(13) 0.0196(7) Uani 1 1 d . . . . .
H54A H 0.0798 0.6294 0.5839 0.023 Uiso 1 1 calc R U . . .
H54B H -0.0219 0.6358 0.6059 0.023 Uiso 1 1 calc R U . . .
C55 C 0.04175(19) 0.82908(17) 0.71389(14) 0.0197(7) Uani 1 1 d . . . . .
H55A H 0.0433 0.8736 0.6851 0.024 Uiso 1 1 calc R U . . .
H55B H 0.0038 0.8390 0.7501 0.024 Uiso 1 1 calc R U . . .
C56 C 0.00241(19) 0.75352(16) 0.68088(13) 0.0180(6) Uani 1 1 d . . . . .
H56A H -0.0165 0.7127 0.7120 0.022 Uiso 1 1 calc R U . . .
H56B H -0.0519 0.7620 0.6564 0.022 Uiso 1 1 calc R U . . .
C57 C 0.17968(18) 0.77001(18) 0.55570(13) 0.0198(7) Uani 1 1 d . . . . .
H57A H 0.1776 0.7183 0.5347 0.024 Uiso 1 1 calc R U . . .
H57B H 0.1968 0.8113 0.5246 0.024 Uiso 1 1 calc R U . . .
C58 C 0.08805(19) 0.77829(18) 0.58343(13) 0.0211(7) Uani 1 1 d . . . . .
H58A H 0.0866 0.8335 0.5962 0.025 Uiso 1 1 calc R U . . .
H58B H 0.0397 0.7635 0.5518 0.025 Uiso 1 1 calc R U . . .
C59 C 0.16880(18) 0.46368(16) 0.71063(13) 0.0145(6) Uani 1 1 d . . . . .
C60 C 0.1956(2) 0.45889(17) 0.64831(14) 0.0219(7) Uani 1 1 d . . . . .
H60 H 0.2209 0.5053 0.6277 0.026 Uiso 1 1 calc R U . . .
C61 C 0.1860(2) 0.38809(18) 0.61624(14) 0.0251(7) Uani 1 1 d . . . . .
H61 H 0.2042 0.3860 0.5739 0.030 Uiso 1 1 calc R U . . .
C62 C 0.1495(2) 0.32004(18) 0.64615(14) 0.0242(7) Uani 1 1 d . . . . .
H62 H 0.1433 0.2711 0.6244 0.029 Uiso 1 1 calc R U . . .
C63 C 0.1224(2) 0.32331(17) 0.70724(14) 0.0215(7) Uani 1 1 d . . . . .
H63 H 0.0973 0.2766 0.7275 0.026 Uiso 1 1 calc R U . . .
C64 C 0.13143(18) 0.39477(16) 0.73946(13) 0.0162(6) Uani 1 1 d . . . . .
H64 H 0.1119 0.3965 0.7815 0.019 Uiso 1 1 calc R U . . .
C65 C 0.13515(19) 0.55617(16) 0.82293(13) 0.0181(6) Uani 1 1 d . . . . .
C66 C 0.1593(2) 0.50817(18) 0.87053(14) 0.0256(7) Uani 1 1 d . . . . .
H66 H 0.2005 0.4720 0.8621 0.031 Uiso 1 1 calc R U . . .
C67 C 0.1238(2) 0.5128(2) 0.92997(15) 0.0337(9) Uani 1 1 d . . . . .
H67 H 0.1400 0.4792 0.9616 0.040 Uiso 1 1 calc R U . . .
C68 C 0.0656(2) 0.5654(2) 0.94327(15) 0.0354(9) Uani 1 1 d . . . . .
H68 H 0.0423 0.5687 0.9842 0.042 Uiso 1 1 calc R U . . .
C69 C 0.0405(2) 0.61398(19) 0.89744(16) 0.0328(8) Uani 1 1 d . . . . .
H69 H -0.0002 0.6502 0.9068 0.039 Uiso 1 1 calc R U . . .
C70 C 0.0752(2) 0.60958(18) 0.83763(14) 0.0247(7) Uani 1 1 d . . . . .
H70 H 0.0580 0.6432 0.8063 0.030 Uiso 1 1 calc R U . . .
C71 C 0.15071(19) 0.91020(16) 0.84557(13) 0.0173(6) Uani 1 1 d . . . . .
C72 C 0.0926(2) 0.84986(18) 0.87306(13) 0.0225(7) Uani 1 1 d . . . . .
H72 H 0.0735 0.8028 0.8501 0.027 Uiso 1 1 calc R U . . .
C73 C 0.0622(2) 0.8578(2) 0.93395(15) 0.0309(8) Uani 1 1 d . . . . .
H73 H 0.0230 0.8163 0.9525 0.037 Uiso 1 1 calc R U . . .
C74 C 0.0898(2) 0.9267(2) 0.96723(15) 0.0378(9) Uani 1 1 d . . . . .
H74 H 0.0683 0.9328 1.0084 0.045 Uiso 1 1 calc R U . . .
C75 C 0.1483(3) 0.9864(2) 0.94093(15) 0.0376(9) Uani 1 1 d . . . . .
H75 H 0.1677 1.0331 0.9642 0.045 Uiso 1 1 calc R U . . .
C76 C 0.1785(2) 0.97821(19) 0.88064(14) 0.0271(7) Uani 1 1 d . . . . .
H76 H 0.2189 1.0195 0.8629 0.033 Uiso 1 1 calc R U . . .
C77 C 0.17271(19) 0.98179(16) 0.72340(13) 0.0160(6) Uani 1 1 d . . . . .
C78 C 0.1150(2) 1.03527(17) 0.73983(14) 0.0224(7) Uani 1 1 d . . . . .
H78 H 0.0876 1.0331 0.7798 0.027 Uiso 1 1 calc R U . . .
C79 C 0.0974(2) 1.09194(18) 0.69780(16) 0.0303(8) Uani 1 1 d . . . . .
H79 H 0.0580 1.1284 0.7093 0.036 Uiso 1 1 calc R U . . .
C80 C 0.1363(2) 1.09595(18) 0.63977(15) 0.0287(8) Uani 1 1 d . . . . .
H80 H 0.1231 1.1344 0.6112 0.034 Uiso 1 1 calc R U . . .
C81 C 0.1948(2) 1.04372(18) 0.62326(15) 0.0299(8) Uani 1 1 d . . . . .
H81 H 0.2230 1.0469 0.5836 0.036 Uiso 1 1 calc R U . . .
C82 C 0.2119(2) 0.98696(18) 0.66450(14) 0.0259(7) Uani 1 1 d . . . . .
H82 H 0.2512 0.9506 0.6525 0.031 Uiso 1 1 calc R U . . .
C83 C 0.36662(18) 0.87685(15) 0.53367(12) 0.0124(6) Uani 1 1 d . . . . .
C84 C 0.37893(19) 0.95627(16) 0.54942(13) 0.0169(6) Uani 1 1 d . . . . .
H84 H 0.3826 0.9723 0.5921 0.020 Uiso 1 1 calc R U . . .
C85 C 0.3858(2) 1.01220(17) 0.50314(14) 0.0221(7) Uani 1 1 d . . . . .
H85 H 0.3938 1.0663 0.5142 0.027 Uiso 1 1 calc R U . . .
C86 C 0.3810(2) 0.98952(18) 0.44126(14) 0.0218(7) Uani 1 1 d . . . . .
H86 H 0.3857 1.0281 0.4098 0.026 Uiso 1 1 calc R U . . .
C87 C 0.36936(19) 0.91094(18) 0.42444(13) 0.0213(7) Uani 1 1 d . . . . .
H87 H 0.3667 0.8955 0.3817 0.026 Uiso 1 1 calc R U . . .
C88 C 0.36164(19) 0.85480(17) 0.47091(13) 0.0176(6) Uani 1 1 d . . . . .
H88 H 0.3529 0.8008 0.4596 0.021 Uiso 1 1 calc R U . . .
C89 C 0.40560(18) 0.72336(15) 0.56685(12) 0.0122(6) Uani 1 1 d . . . . .
C90 C 0.49523(18) 0.73498(16) 0.54598(12) 0.0146(6) Uani 1 1 d . . . . .
H90 H 0.5251 0.7868 0.5402 0.018 Uiso 1 1 calc R U . . .
C91 C 0.54129(19) 0.67202(16) 0.53353(12) 0.0170(6) Uani 1 1 d . . . . .
H91 H 0.6022 0.6806 0.5193 0.020 Uiso 1 1 calc R U . . .
C92 C 0.4975(2) 0.59647(17) 0.54202(13) 0.0190(7) Uani 1 1 d . . . . .
H92 H 0.5293 0.5531 0.5350 0.023 Uiso 1 1 calc R U . . .
C93 C 0.40810(19) 0.58389(16) 0.56070(12) 0.0175(6) Uani 1 1 d . . . . .
H93 H 0.3780 0.5319 0.5652 0.021 Uiso 1 1 calc R U . . .
C94 C 0.36176(19) 0.64711(16) 0.57302(12) 0.0155(6) Uani 1 1 d . . . . .
H94 H 0.3001 0.6381 0.5857 0.019 Uiso 1 1 calc R U . . .
C95 C 0.3358(2) 0.8046(2) 0.88735(14) 0.0291(8) Uani 1 1 d . . . . .
H95A H 0.2981 0.8461 0.8811 0.044 Uiso 1 1 calc R U . . .
H95B H 0.3505 0.8016 0.9318 0.044 Uiso 1 1 calc R U . . .
H95C H 0.3026 0.7543 0.8729 0.044 Uiso 1 1 calc R U . . .
C98 C 0.4865(2) 0.99193(16) 0.71830(14) 0.0232(7) Uani 1 1 d . . . . .
H98A H 0.4878 0.9748 0.6746 0.035 Uiso 1 1 calc R U . . .
H98B H 0.5338 1.0368 0.7257 0.035 Uiso 1 1 calc R U . . .
H98C H 0.4269 1.0073 0.7275 0.035 Uiso 1 1 calc R U . . .
C101 C 0.5136(2) 0.69429(16) 0.71057(13) 0.0197(7) Uani 1 1 d . . . . .
H10A H 0.4623 0.6555 0.7226 0.030 Uiso 1 1 calc R U . . .
H10B H 0.5700 0.6712 0.7136 0.030 Uiso 1 1 calc R U . . .
H10C H 0.5049 0.7103 0.6675 0.030 Uiso 1 1 calc R U . . .
S1 S 0.16279(5) 0.25805(5) 0.96509(4) 0.01808(18) Uani 0.9 1 d . . P B 1
F1 F 0.08817(13) 0.15937(11) 0.87913(10) 0.0449(5) Uani 1 1 d . . . . .
F2 F 0.16647(14) 0.26368(14) 0.84311(9) 0.0408(6) Uani 0.9 1 d . . P B 1
F3 F 0.23410(12) 0.17230(11) 0.88237(8) 0.0352(5) Uani 1 1 d . . . . .
O5 O 0.16316(17) 0.19305(15) 1.00676(11) 0.0315(6) Uani 0.9 1 d . . P B 1
O6 O 0.24590(15) 0.31075(13) 0.96630(12) 0.0389(6) Uani 1 1 d . . . . .
O7 O 0.08090(14) 0.29386(13) 0.96542(10) 0.0295(5) Uani 1 1 d . . . . .
C52 C 0.1634(2) 0.2105(2) 0.88864(17) 0.0260(8) Uani 0.9 1 d . . P B 1
S2 S 0.81876(5) 0.77400(5) 0.52374(4) 0.02349(18) Uani 1 1 d . . . . .
F4 F 0.69915(13) 0.84736(12) 0.58145(9) 0.0385(5) Uani 1 1 d . . . . .
F5 F 0.71548(13) 0.73628(11) 0.62029(8) 0.0380(5) Uani 1 1 d . . . . .
F6 F 0.81741(12) 0.83665(10) 0.63670(8) 0.0308(4) Uani 1 1 d . . . . .
O12 O 0.74541(14) 0.74342(14) 0.48195(10) 0.0347(6) Uani 1 1 d . . . . .
O13 O 0.87191(16) 0.71713(14) 0.54583(12) 0.0444(7) Uani 1 1 d . . . . .
O14 O 0.86967(17) 0.84785(14) 0.50662(11) 0.0455(7) Uani 1 1 d . . . . .
C104 C 0.7603(2) 0.80022(18) 0.59355(14) 0.0231(7) Uani 1 1 d . . . . .
C96 C 0.4845(4) 0.8934(3) 0.8709(2) 0.0195(11) Uiso 0.6 1 d . . P C 1
H96A H 0.5462 0.8789 0.8757 0.023 Uiso 0.6 1 calc R U P C 1
H96B H 0.4660 0.9130 0.9117 0.023 Uiso 0.6 1 calc R U P C 1
C97 C 0.4868(4) 0.9577(3) 0.8233(2) 0.0172(12) Uiso 0.6 1 d . . P C 1
H97A H 0.4284 0.9790 0.8239 0.021 Uiso 0.6 1 calc R U P C 1
H97B H 0.5358 1.0008 0.8344 0.021 Uiso 0.6 1 calc R U P C 1
C99 C 0.5934(4) 0.9060(3) 0.7510(3) 0.0191(13) Uiso 0.6 1 d . . P C 1
H99A H 0.6236 0.9057 0.7922 0.023 Uiso 0.6 1 calc R U P C 1
H99B H 0.6298 0.9459 0.7252 0.023 Uiso 0.6 1 calc R U P C 1
C100 C 0.5902(3) 0.8255(3) 0.7197(2) 0.0155(10) Uiso 0.6 1 d . . P C 1
H10D H 0.6511 0.8088 0.7218 0.019 Uiso 0.6 1 calc R U P C 1
H10E H 0.5733 0.8289 0.6751 0.019 Uiso 0.6 1 calc R U P C 1
C102 C 0.5484(3) 0.7495(3) 0.8135(2) 0.0191(11) Uiso 0.6 1 d . . P C 1
H10F H 0.5981 0.7912 0.8264 0.023 Uiso 0.6 1 calc R U P C 1
H10G H 0.5717 0.6985 0.8150 0.023 Uiso 0.6 1 calc R U P C 1
C103 C 0.4694(4) 0.7491(3) 0.8572(2) 0.0185(12) Uiso 0.6 1 d . . P C 1
H10H H 0.4915 0.7460 0.9006 0.022 Uiso 0.6 1 calc R U P C 1
H10I H 0.4251 0.7016 0.8485 0.022 Uiso 0.6 1 calc R U P C 1
C96B C 0.4405(5) 0.9103(4) 0.8671(3) 0.0155(16) Uiso 0.4 1 d . . P C 2
H96C H 0.3866 0.9362 0.8581 0.019 Uiso 0.4 1 calc R U P C 2
H96D H 0.4567 0.9188 0.9118 0.019 Uiso 0.4 1 calc R U P C 2
C97B C 0.5192(6) 0.9439(5) 0.8267(3) 0.0157(18) Uiso 0.4 1 d . . P C 2
H97C H 0.5310 1.0014 0.8334 0.019 Uiso 0.4 1 calc R U P C 2
H97D H 0.5742 0.9221 0.8398 0.019 Uiso 0.4 1 calc R U P C 2
C99B C 0.5832(5) 0.8921(5) 0.7302(4) 0.018(2) Uiso 0.4 1 d . . P C 2
H99C H 0.5720 0.8846 0.6848 0.021 Uiso 0.4 1 calc R U P C 2
H99D H 0.6389 0.9305 0.7358 0.021 Uiso 0.4 1 calc R U P C 2
C10B C 0.5996(5) 0.8155(4) 0.7572(4) 0.0185(16) Uiso 0.4 1 d . . P C 2
H10J H 0.6487 0.7946 0.7342 0.022 Uiso 0.4 1 calc R U P C 2
H10K H 0.6184 0.8231 0.8015 0.022 Uiso 0.4 1 calc R U P C 2
C10C C 0.5005(5) 0.7200(4) 0.8195(3) 0.0176(16) Uiso 0.4 1 d . . P C 2
H10L H 0.4461 0.6797 0.8161 0.021 Uiso 0.4 1 calc R U P C 2
H10M H 0.5530 0.6935 0.8309 0.021 Uiso 0.4 1 calc R U P C 2
C10D C 0.4859(5) 0.7795(5) 0.8701(3) 0.0169(17) Uiso 0.4 1 d . . P C 2
H10N H 0.4675 0.7521 0.9093 0.020 Uiso 0.4 1 calc R U P C 2
H10O H 0.5433 0.8149 0.8783 0.020 Uiso 0.4 1 calc R U P C 2
S1B S 0.1696(5) 0.2946(5) 0.9413(4) 0.0182(17) Uiso 0.1 1 d . . P B 2
O5B O 0.1826(13) 0.3276(12) 0.8841(9) 0.023(5) Uiso 0.1 1 d . . P B 2
C52B C 0.145(2) 0.195(2) 0.9253(17) 0.027(8) Uiso 0.1 1 d . . P B 2
F2B F 0.1350(14) 0.1479(12) 0.9768(10) 0.042(5) Uiso 0.1 1 d . . P B 2


_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 2.0284(18) . ?
Fe1 O4 2.0647(17) . ?
Fe1 O3 2.0995(18) . ?
Fe1 N6 2.211(2) . ?
Fe1 N5 2.259(2) . ?
Fe1 N7 2.283(2) . ?
Fe1 Mn1 3.4287(6) . ?
Mn1 O1 1.8430(18) . ?
Mn1 N2 2.022(2) . ?
Mn1 N1 2.050(2) . ?
Mn1 N3 2.065(2) . ?
Mn1 N4 2.066(2) . ?
P1 O2 1.4991(19) . ?
P1 N2 1.630(2) . ?
P1 C13 1.811(3) . ?
P1 C7 1.820(3) . ?
P2 O3 1.5080(19) . ?
P2 N3 1.610(2) . ?
P2 C19 1.814(3) . ?
P2 C25 1.821(3) . ?
P3 O4 1.5062(18) . ?
P3 N4 1.613(2) . ?
P3 C31 1.797(3) . ?
P3 C37 1.813(3) . ?
N1 C6 1.488(3) . ?
N1 C4 1.489(3) . ?
N1 C2 1.489(3) . ?
N2 C1 1.474(3) . ?
N3 C3 1.471(3) . ?
N4 C5 1.479(3) . ?
N5 C51 1.465(5) . ?
N5 C43 1.474(4) . ?
N5 C44 1.481(5) . ?
N5 C44B 1.521(10) . ?
N5 C51B 1.555(11) . ?
N6 C47B 1.310(11) . ?
N6 C46 1.470(4) . ?
N6 C45 1.492(5) . ?
N6 C47 1.548(5) . ?
N6 C45B 1.578(10) . ?
N7 C50B 1.354(10) . ?
N7 C48 1.427(5) . ?
N7 C49 1.466(3) . ?
N7 C50 1.561(5) . ?
N7 C48B 1.727(10) . ?
C1 C2 1.507(4) . ?
C3 C4 1.516(4) . ?
C5 C6 1.521(4) . ?
C7 C12 1.386(4) . ?
C7 C8 1.399(4) . ?
C8 C9 1.388(4) . ?
C9 C10 1.380(4) . ?
C10 C11 1.369(4) . ?
C11 C12 1.389(4) . ?
C13 C18 1.393(4) . ?
C13 C14 1.399(4) . ?
C14 C15 1.385(4) . ?
C15 C16 1.383(4) . ?
C16 C17 1.385(4) . ?
C17 C18 1.384(4) . ?
C19 C20 1.396(4) . ?
C19 C24 1.406(4) . ?
C20 C21 1.395(4) . ?
C21 C22 1.393(6) . ?
C22 C23 1.365(5) . ?
C23 C24 1.382(4) . ?
C25 C30 1.394(4) . ?
C25 C26 1.395(4) . ?
C26 C27 1.393(4) . ?
C27 C28 1.382(4) . ?
C28 C29 1.386(4) . ?
C29 C30 1.383(4) . ?
C31 C36 1.397(4) . ?
C31 C32 1.398(4) . ?
C32 C33 1.386(4) . ?
C33 C34 1.385(4) . ?
C34 C35 1.379(4) . ?
C35 C36 1.383(4) . ?
C37 C42 1.391(4) . ?
C37 C38 1.402(4) . ?
C38 C39 1.383(4) . ?
C39 C40 1.391(4) . ?
C40 C41 1.385(4) . ?
C41 C42 1.386(4) . ?
C44 C45 1.524(6) . ?
C47 C48 1.527(6) . ?
C50 C51 1.521(6) . ?
C44B C45B 1.487(14) . ?
C47B C48B 1.491(14) . ?
C50B C51B 1.481(15) . ?
Fe2 O8 2.0153(19) . ?
Fe2 O11 2.0667(18) . ?
Fe2 O10 2.0805(18) . ?
Fe2 N13 2.217(2) . ?
Fe2 N12 2.269(2) . ?
Fe2 N14 2.298(2) . ?
Fe2 Mn2 3.4357(6) . ?
Mn2 O8 1.8467(19) . ?
Mn2 N9 2.026(2) . ?
Mn2 N10 2.056(2) . ?
Mn2 N8 2.056(2) . ?
Mn2 N11 2.063(2) . ?
P4 O9 1.500(2) . ?
P4 N9 1.630(2) . ?
P4 C59 1.812(3) . ?
P4 C65 1.813(3) . ?
P5 O10 1.5060(19) . ?
P5 N10 1.616(2) . ?
P5 C77 1.804(3) . ?
P5 C71 1.808(3) . ?
P6 O11 1.5079(18) . ?
P6 N11 1.606(2) . ?
P6 C83 1.808(3) . ?
P6 C89 1.813(3) . ?
N8 C56 1.488(3) . ?
N8 C58 1.492(3) . ?
N8 C54 1.494(3) . ?
N9 C53 1.476(3) . ?
N10 C55 1.478(3) . ?
N11 C57 1.473(3) . ?
N12 C10D 1.366(8) . ?
N12 C95 1.468(4) . ?
N12 C96 1.497(5) . ?
N12 C96B 1.536(7) . ?
N12 C103 1.552(6) . ?
N13 C99 1.457(6) . ?
N13 C98 1.475(3) . ?
N13 C97B 1.486(7) . ?
N13 C97 1.501(5) . ?
N13 C99B 1.544(8) . ?
N14 C10B 1.398(7) . ?
N14 C102 1.411(5) . ?
N14 C101 1.467(3) . ?
N14 C100 1.575(5) . ?
N14 C10C 1.635(7) . ?
C53 C54 1.509(4) . ?
C55 C56 1.514(4) . ?
C57 C58 1.515(4) . ?
C59 C64 1.393(4) . ?
C59 C60 1.401(4) . ?
C60 C61 1.381(4) . ?
C61 C62 1.388(4) . ?
C62 C63 1.376(4) . ?
C63 C64 1.393(4) . ?
C65 C66 1.400(4) . ?
C65 C70 1.404(4) . ?
C66 C67 1.388(4) . ?
C67 C68 1.369(5) . ?
C68 C69 1.383(5) . ?
C69 C70 1.390(4) . ?
C71 C76 1.395(4) . ?
C71 C72 1.395(4) . ?
C72 C73 1.395(4) . ?
C73 C74 1.386(5) . ?
C74 C75 1.379(5) . ?
C75 C76 1.383(4) . ?
C77 C78 1.389(4) . ?
C77 C82 1.393(4) . ?
C78 C79 1.389(4) . ?
C79 C80 1.374(4) . ?
C80 C81 1.382(4) . ?
C81 C82 1.377(4) . ?
C83 C88 1.391(4) . ?
C83 C84 1.392(4) . ?
C84 C85 1.388(4) . ?
C85 C86 1.376(4) . ?
C86 C87 1.383(4) . ?
C87 C88 1.393(4) . ?
C89 C94 1.391(4) . ?
C89 C90 1.398(4) . ?
C90 C91 1.387(4) . ?
C91 C92 1.386(4) . ?
C92 C93 1.381(4) . ?
C93 C94 1.393(4) . ?
S1 O6 1.427(2) . ?
S1 O7 1.442(2) . ?
S1 O5 1.444(2) . ?
S1 C52 1.823(4) . ?
F1 C52 1.336(4) . ?
F1 C52B 1.37(3) . ?
F2 C52 1.345(4) . ?
F3 C52 1.324(4) . ?
F3 C52B 1.70(4) . ?
O6 S1B 1.245(8) . ?
O7 S1B 1.419(8) . ?
S2 O13 1.428(2) . ?
S2 O14 1.440(2) . ?
S2 O12 1.443(2) . ?
S2 C104 1.819(3) . ?
F4 C104 1.330(3) . ?
F5 C104 1.343(3) . ?
F6 C104 1.340(3) . ?
C96 C97 1.514(7) . ?
C99 C100 1.527(7) . ?
C102 C103 1.507(7) . ?
C96B C97B 1.513(10) . ?
C99B C10B 1.501(10) . ?
C10C C10D 1.521(10) . ?
S1B O5B 1.36(2) . ?
S1B C52B 1.74(3) . ?
C52B F2B 1.37(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O4 91.05(7) . . ?
O1 Fe1 O3 89.15(7) . . ?
O4 Fe1 O3 100.65(7) . . ?
O1 Fe1 N6 178.42(8) . . ?
O4 Fe1 N6 90.47(8) . . ?
O3 Fe1 N6 91.01(8) . . ?
O1 Fe1 N5 98.88(8) . . ?
O4 Fe1 N5 166.49(8) . . ?
O3 Fe1 N5 88.69(8) . . ?
N6 Fe1 N5 79.55(8) . . ?
O1 Fe1 N7 99.98(8) . . ?
O4 Fe1 N7 91.48(8) . . ?
O3 Fe1 N7 164.72(8) . . ?
N6 Fe1 N7 79.54(9) . . ?
N5 Fe1 N7 77.87(8) . . ?
O1 Fe1 Mn1 26.26(5) . . ?
O4 Fe1 Mn1 73.42(5) . . ?
O3 Fe1 Mn1 74.01(5) . . ?
N6 Fe1 Mn1 155.09(7) . . ?
N5 Fe1 Mn1 118.94(6) . . ?
N7 Fe1 Mn1 118.86(6) . . ?
O1 Mn1 N2 95.50(8) . . ?
O1 Mn1 N1 177.06(9) . . ?
N2 Mn1 N1 81.56(9) . . ?
O1 Mn1 N3 99.94(9) . . ?
N2 Mn1 N3 125.03(9) . . ?
N1 Mn1 N3 81.91(9) . . ?
O1 Mn1 N4 100.76(8) . . ?
N2 Mn1 N4 120.34(9) . . ?
N1 Mn1 N4 80.75(8) . . ?
N3 Mn1 N4 107.98(9) . . ?
O1 Mn1 Fe1 29.14(6) . . ?
N2 Mn1 Fe1 124.60(6) . . ?
N1 Mn1 Fe1 153.79(6) . . ?
N3 Mn1 Fe1 83.18(6) . . ?
N4 Mn1 Fe1 83.54(6) . . ?
O2 P1 N2 112.81(11) . . ?
O2 P1 C13 111.26(12) . . ?
N2 P1 C13 108.93(12) . . ?
O2 P1 C7 111.22(12) . . ?
N2 P1 C7 105.72(12) . . ?
C13 P1 C7 106.55(12) . . ?
O3 P2 N3 113.36(11) . . ?
O3 P2 C19 108.19(12) . . ?
N3 P2 C19 110.70(13) . . ?
O3 P2 C25 109.65(12) . . ?
N3 P2 C25 107.90(12) . . ?
C19 P2 C25 106.85(13) . . ?
O4 P3 N4 113.73(11) . . ?
O4 P3 C31 109.31(12) . . ?
N4 P3 C31 110.06(12) . . ?
O4 P3 C37 108.04(11) . . ?
N4 P3 C37 109.23(12) . . ?
C31 P3 C37 106.17(12) . . ?
Mn1 O1 Fe1 124.60(10) . . ?
P2 O3 Fe1 140.50(11) . . ?
P3 O4 Fe1 141.75(11) . . ?
C6 N1 C4 112.5(2) . . ?
C6 N1 C2 111.0(2) . . ?
C4 N1 C2 109.8(2) . . ?
C6 N1 Mn1 107.03(16) . . ?
C4 N1 Mn1 109.32(16) . . ?
C2 N1 Mn1 107.09(15) . . ?
C1 N2 P1 115.72(17) . . ?
C1 N2 Mn1 114.88(16) . . ?
P1 N2 Mn1 128.32(12) . . ?
C3 N3 P2 119.87(18) . . ?
C3 N3 Mn1 112.64(16) . . ?
P2 N3 Mn1 127.33(13) . . ?
C5 N4 P3 117.98(18) . . ?
C5 N4 Mn1 114.33(16) . . ?
P3 N4 Mn1 126.48(12) . . ?
C51 N5 C43 110.7(3) . . ?
C51 N5 C44 114.0(3) . . ?
C43 N5 C44 106.1(3) . . ?
C43 N5 C44B 121.5(5) . . ?
C43 N5 C51B 105.5(5) . . ?
C44B N5 C51B 108.9(7) . . ?
C51 N5 Fe1 113.3(2) . . ?
C43 N5 Fe1 110.48(17) . . ?
C44 N5 Fe1 101.8(2) . . ?
C44B N5 Fe1 108.3(4) . . ?
C51B N5 Fe1 99.9(5) . . ?
C47B N6 C46 110.4(5) . . ?
C46 N6 C45 115.9(3) . . ?
C46 N6 C47 109.3(2) . . ?
C45 N6 C47 108.5(3) . . ?
C47B N6 C45B 116.1(7) . . ?
C46 N6 C45B 96.0(4) . . ?
C47B N6 Fe1 118.7(5) . . ?
C46 N6 Fe1 110.47(18) . . ?
C45 N6 Fe1 110.5(2) . . ?
C47 N6 Fe1 101.1(2) . . ?
C45B N6 Fe1 102.6(4) . . ?
C50B N7 C49 122.5(5) . . ?
C48 N7 C49 113.2(3) . . ?
C48 N7 C50 110.8(3) . . ?
C49 N7 C50 104.4(2) . . ?
C50B N7 C48B 106.0(6) . . ?
C49 N7 C48B 100.9(4) . . ?
C50B N7 Fe1 114.1(5) . . ?
C48 N7 Fe1 112.3(2) . . ?
C49 N7 Fe1 113.35(17) . . ?
C50 N7 Fe1 101.87(19) . . ?
C48B N7 Fe1 94.2(4) . . ?
N2 C1 C2 107.6(2) . . ?
N1 C2 C1 109.3(2) . . ?
N3 C3 C4 107.5(2) . . ?
N1 C4 C3 109.0(2) . . ?
N4 C5 C6 107.8(2) . . ?
N1 C6 C5 109.3(2) . . ?
C12 C7 C8 118.5(3) . . ?
C12 C7 P1 125.3(2) . . ?
C8 C7 P1 115.7(2) . . ?
C9 C8 C7 120.5(3) . . ?
C10 C9 C8 120.0(3) . . ?
C11 C10 C9 119.8(3) . . ?
C10 C11 C12 120.7(3) . . ?
C7 C12 C11 120.4(3) . . ?
C18 C13 C14 118.5(3) . . ?
C18 C13 P1 120.0(2) . . ?
C14 C13 P1 121.4(2) . . ?
C15 C14 C13 120.8(3) . . ?
C16 C15 C14 120.0(3) . . ?
C15 C16 C17 119.9(3) . . ?
C18 C17 C16 120.3(3) . . ?
C17 C18 C13 120.5(3) . . ?
C20 C19 C24 118.7(3) . . ?
C20 C19 P2 120.1(2) . . ?
C24 C19 P2 121.1(2) . . ?
C21 C20 C19 120.1(3) . . ?
C22 C21 C20 119.6(4) . . ?
C23 C22 C21 120.9(3) . . ?
C22 C23 C24 119.9(4) . . ?
C23 C24 C19 120.8(3) . . ?
C30 C25 C26 118.3(3) . . ?
C30 C25 P2 115.9(2) . . ?
C26 C25 P2 125.8(2) . . ?
C27 C26 C25 120.5(3) . . ?
C28 C27 C26 120.3(3) . . ?
C27 C28 C29 119.8(3) . . ?
C30 C29 C28 120.0(3) . . ?
C29 C30 C25 121.2(3) . . ?
C36 C31 C32 118.3(2) . . ?
C36 C31 P3 121.7(2) . . ?
C32 C31 P3 119.8(2) . . ?
C33 C32 C31 120.6(3) . . ?
C34 C33 C32 119.9(3) . . ?
C35 C34 C33 120.4(3) . . ?
C34 C35 C36 119.8(3) . . ?
C35 C36 C31 121.0(3) . . ?
C42 C37 C38 119.0(3) . . ?
C42 C37 P3 119.7(2) . . ?
C38 C37 P3 120.8(2) . . ?
C39 C38 C37 120.5(3) . . ?
C38 C39 C40 119.8(3) . . ?
C41 C40 C39 120.0(3) . . ?
C40 C41 C42 120.2(3) . . ?
C41 C42 C37 120.3(3) . . ?
N5 C44 C45 110.8(3) . . ?
N6 C45 C44 110.7(3) . . ?
C48 C47 N6 113.6(3) . . ?
N7 C48 C47 108.5(3) . . ?
C51 C50 N7 110.7(3) . . ?
N5 C51 C50 110.8(3) . . ?
C45B C44B N5 112.9(8) . . ?
C44B C45B N6 106.8(7) . . ?
N6 C47B C48B 110.4(8) . . ?
C47B C48B N7 113.6(7) . . ?
N7 C50B C51B 107.6(9) . . ?
C50B C51B N5 114.6(8) . . ?
O8 Fe2 O11 90.53(7) . . ?
O8 Fe2 O10 88.51(8) . . ?
O11 Fe2 O10 102.09(7) . . ?
O8 Fe2 N13 179.03(8) . . ?
O11 Fe2 N13 88.65(8) . . ?
O10 Fe2 N13 92.16(8) . . ?
O8 Fe2 N12 101.24(8) . . ?
O11 Fe2 N12 165.69(8) . . ?
O10 Fe2 N12 86.48(8) . . ?
N13 Fe2 N12 79.50(8) . . ?
O8 Fe2 N14 100.40(8) . . ?
O11 Fe2 N14 92.54(8) . . ?
O10 Fe2 N14 162.84(8) . . ?
N13 Fe2 N14 79.13(9) . . ?
N12 Fe2 N14 77.46(9) . . ?
O8 Fe2 Mn2 25.92(5) . . ?
O11 Fe2 Mn2 75.42(5) . . ?
O10 Fe2 Mn2 71.79(5) . . ?
N13 Fe2 Mn2 153.99(6) . . ?
N12 Fe2 Mn2 118.48(6) . . ?
N14 Fe2 Mn2 121.30(6) . . ?
O8 Mn2 N9 95.22(9) . . ?
O8 Mn2 N10 100.09(9) . . ?
N9 Mn2 N10 123.12(9) . . ?
O8 Mn2 N8 177.03(9) . . ?
N9 Mn2 N8 81.82(9) . . ?
N10 Mn2 N8 81.77(9) . . ?
O8 Mn2 N11 99.05(9) . . ?
N9 Mn2 N11 123.00(9) . . ?
N10 Mn2 N11 108.11(9) . . ?
N8 Mn2 N11 82.49(9) . . ?
O8 Mn2 Fe2 28.49(6) . . ?
N9 Mn2 Fe2 123.63(6) . . ?
N10 Mn2 Fe2 84.94(6) . . ?
N8 Mn2 Fe2 154.45(6) . . ?
N11 Mn2 Fe2 81.05(6) . . ?
O9 P4 N9 113.38(11) . . ?
O9 P4 C59 109.81(12) . . ?
N9 P4 C59 105.69(12) . . ?
O9 P4 C65 108.38(12) . . ?
N9 P4 C65 110.37(13) . . ?
C59 P4 C65 109.13(13) . . ?
O10 P5 N10 113.57(11) . . ?
O10 P5 C77 108.52(12) . . ?
N10 P5 C77 107.55(12) . . ?
O10 P5 C71 110.12(12) . . ?
N10 P5 C71 109.40(13) . . ?
C77 P5 C71 107.47(13) . . ?
O11 P6 N11 113.17(11) . . ?
O11 P6 C83 108.96(12) . . ?
N11 P6 C83 110.51(12) . . ?
O11 P6 C89 107.70(11) . . ?
N11 P6 C89 110.47(12) . . ?
C83 P6 C89 105.72(12) . . ?
Mn2 O8 Fe2 125.59(10) . . ?
P5 O10 Fe2 144.02(11) . . ?
P6 O11 Fe2 137.15(11) . . ?
C56 N8 C58 111.6(2) . . ?
C56 N8 C54 110.0(2) . . ?
C58 N8 C54 111.4(2) . . ?
C56 N8 Mn2 106.66(16) . . ?
C58 N8 Mn2 108.55(16) . . ?
C54 N8 Mn2 108.45(16) . . ?
C53 N9 P4 118.73(18) . . ?
C53 N9 Mn2 114.52(17) . . ?
P4 N9 Mn2 125.74(12) . . ?
C55 N10 P5 116.67(18) . . ?
C55 N10 Mn2 113.81(16) . . ?
P5 N10 Mn2 124.93(13) . . ?
C57 N11 P6 120.69(18) . . ?
C57 N11 Mn2 112.24(17) . . ?
P6 N11 Mn2 126.35(12) . . ?
C10D N12 C95 113.0(4) . . ?
C95 N12 C96 117.6(3) . . ?
C10D N12 C96B 114.7(5) . . ?
C95 N12 C96B 98.3(3) . . ?
C95 N12 C103 106.0(3) . . ?
C96 N12 C103 108.8(3) . . ?
C10D N12 Fe2 116.4(3) . . ?
C95 N12 Fe2 112.20(18) . . ?
C96 N12 Fe2 108.9(2) . . ?
C96B N12 Fe2 100.2(3) . . ?
C103 N12 Fe2 102.2(2) . . ?
C99 N13 C98 111.9(3) . . ?
C98 N13 C97B 118.5(4) . . ?
C99 N13 C97 113.4(4) . . ?
C98 N13 C97 103.5(3) . . ?
C98 N13 C99B 105.9(3) . . ?
C97B N13 C99B 110.5(5) . . ?
C99 N13 Fe2 113.3(3) . . ?
C98 N13 Fe2 110.90(16) . . ?
C97B N13 Fe2 109.2(3) . . ?
C97 N13 Fe2 103.2(2) . . ?
C99B N13 Fe2 100.3(3) . . ?
C10B N14 C101 120.2(4) . . ?
C102 N14 C101 114.1(3) . . ?
C102 N14 C100 110.4(3) . . ?
C101 N14 C100 103.4(3) . . ?
C10B N14 C10C 108.5(4) . . ?
C101 N14 C10C 100.4(3) . . ?
C10B N14 Fe2 112.0(3) . . ?
C102 N14 Fe2 114.3(2) . . ?
C101 N14 Fe2 113.44(17) . . ?
C100 N14 Fe2 99.5(2) . . ?
C10C N14 Fe2 99.1(3) . . ?
N9 C53 C54 107.1(2) . . ?
N8 C54 C53 109.2(2) . . ?
N10 C55 C56 108.0(2) . . ?
N8 C56 C55 110.0(2) . . ?
N11 C57 C58 107.2(2) . . ?
N8 C58 C57 109.9(2) . . ?
C64 C59 C60 118.0(3) . . ?
C64 C59 P4 125.6(2) . . ?
C60 C59 P4 116.3(2) . . ?
C61 C60 C59 121.3(3) . . ?
C60 C61 C62 119.7(3) . . ?
C63 C62 C61 120.1(3) . . ?
C62 C63 C64 120.3(3) . . ?
C63 C64 C59 120.6(3) . . ?
C66 C65 C70 117.8(3) . . ?
C66 C65 P4 121.8(2) . . ?
C70 C65 P4 119.9(2) . . ?
C67 C66 C65 120.7(3) . . ?
C68 C67 C66 120.4(3) . . ?
C67 C68 C69 120.4(3) . . ?
C68 C69 C70 119.7(3) . . ?
C69 C70 C65 120.9(3) . . ?
C76 C71 C72 118.4(3) . . ?
C76 C71 P5 121.3(2) . . ?
C72 C71 P5 120.1(2) . . ?
C71 C72 C73 120.7(3) . . ?
C74 C73 C72 119.5(3) . . ?
C75 C74 C73 120.4(3) . . ?
C74 C75 C76 120.0(3) . . ?
C75 C76 C71 121.0(3) . . ?
C78 C77 C82 118.4(3) . . ?
C78 C77 P5 126.1(2) . . ?
C82 C77 P5 115.1(2) . . ?
C77 C78 C79 120.0(3) . . ?
C80 C79 C78 120.9(3) . . ?
C79 C80 C81 119.6(3) . . ?
C82 C81 C80 119.8(3) . . ?
C81 C82 C77 121.3(3) . . ?
C88 C83 C84 118.8(2) . . ?
C88 C83 P6 121.7(2) . . ?
C84 C83 P6 119.4(2) . . ?
C85 C84 C83 120.3(3) . . ?
C86 C85 C84 120.2(3) . . ?
C85 C86 C87 120.6(3) . . ?
C86 C87 C88 119.2(3) . . ?
C83 C88 C87 120.9(3) . . ?
C94 C89 C90 118.8(3) . . ?
C94 C89 P6 120.0(2) . . ?
C90 C89 P6 120.7(2) . . ?
C91 C90 C89 121.0(3) . . ?
C92 C91 C90 119.3(3) . . ?
C93 C92 C91 120.4(3) . . ?
C92 C93 C94 120.3(3) . . ?
C89 C94 C93 120.1(3) . . ?
O6 S1 O7 115.86(14) . . ?
O6 S1 O5 113.17(16) . . ?
O7 S1 O5 115.23(14) . . ?
O6 S1 C52 103.30(16) . . ?
O7 S1 C52 104.74(14) . . ?
O5 S1 C52 102.29(17) . . ?
F3 C52 F1 107.9(3) . . ?
F3 C52 F2 108.3(3) . . ?
F1 C52 F2 107.0(3) . . ?
F3 C52 S1 111.6(2) . . ?
F1 C52 S1 111.2(3) . . ?
F2 C52 S1 110.7(2) . . ?
O13 S2 O14 115.18(16) . . ?
O13 S2 O12 114.80(14) . . ?
O14 S2 O12 115.67(15) . . ?
O13 S2 C104 102.92(15) . . ?
O14 S2 C104 102.31(14) . . ?
O12 S2 C104 103.27(13) . . ?
F4 C104 F6 107.0(2) . . ?
F4 C104 F5 106.7(2) . . ?
F6 C104 F5 107.0(2) . . ?
F4 C104 S2 112.4(2) . . ?
F6 C104 S2 112.4(2) . . ?
F5 C104 S2 111.0(2) . . ?
N12 C96 C97 111.7(4) . . ?
N13 C97 C96 110.8(4) . . ?
N13 C99 C100 111.5(4) . . ?
C99 C100 N14 111.0(4) . . ?
N14 C102 C103 108.9(4) . . ?
C102 C103 N12 113.8(4) . . ?
C97B C96B N12 107.3(5) . . ?
N13 C97B C96B 113.2(6) . . ?
C10B C99B N13 114.6(6) . . ?
N14 C10B C99B 108.4(6) . . ?
C10D C10C N14 110.6(5) . . ?
N12 C10D C10C 109.9(6) . . ?
O6 S1B O5B 102.6(10) . . ?
O6 S1B O7 131.6(6) . . ?
O5B S1B O7 114.5(10) . . ?
O6 S1B C52B 110.9(12) . . ?
O5B S1B C52B 104.2(16) . . ?
O7 S1B C52B 89.6(13) . . ?
F2B C52B F1 108(3) . . ?
F2B C52B F3 109(2) . . ?
F1 C52B F3 88.0(19) . . ?
F2B C52B S1B 115(2) . . ?
F1 C52B S1B 127(2) . . ?
F3 C52B S1B 105.1(19) . . ?

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
O1 H1 O2 0.820(2) 1.873(7) 2.682(3) 169(3) .
O8 H8 O9 0.820(2) 1.823(6) 2.638(3) 173(4) .

_refine_diff_density_max         0.506
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.083


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane, methylene chloride'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_asb631
_database_code_depnum_ccdc_archive 'CCDC 2287843'
loop_
_audit_author_name
_audit_author_address
'Joseph W. Ziller'
;University of California, Irvine
United States of America
;
_audit_update_record             
;
2023-08-10 deposited with the CCDC.	2023-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '[(TMTACN)Fe(III)-(O)-Mn(III)poat]OTf'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53.50 H66 Cl3 F3 Fe Mn N7 O7 P3 S'
_chemical_formula_weight         1318.24

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Mn Mn 0.3368 0.7283 '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                   14.5521(14)
_cell_length_b                   15.0662(15)
_cell_length_c                   16.7358(16)
_cell_angle_alpha                70.9679(15)
_cell_angle_beta                 65.6681(15)
_cell_angle_gamma                82.9150(16)
_cell_volume                     3160.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    9970
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      27.12

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_F_000             1364
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.385
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.078
_exptl_absorpt_coefficient_mu    0.727
_shelx_estimated_absorpt_T_min   0.767
_shelx_estimated_absorpt_T_max   0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6615
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   
; 
Reflections not merged 
41029 Corrected reflections written to file asb631s.hkl 
Estimated minimum and maximum transmission:  0.6615  0.7455 
The ratio (0.8873) of these values is more reliable than their absolute values 
Additional spherical absorption correction applied with mu*r =  0.2000 
Lambda/2 correction factor = 0.00150 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40934
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.430
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13939
_reflns_number_gt                10397
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _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       'Bruker APEX2 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;A purple crystal of approximate dimensions 0.078 x 0.232 x 0.385 mm 
was mounted in a cryoloop and transferred to a Bruker SMART APEX II 
diffractometer system.  The APEX2 program package was used to 
determine the unit-cell parameters and for data collection 
(120 sec/frame scan time).  The raw frame data was processed using 
SAINT and SADABS to yield the reflection data file.  Subsequent 
calculations were carried out using the SHELXTL program package.  
There were no systematic absences nor any diffraction symmetry other 
than the Friedel condition.  The centrosymmetric triclinic space 
group P-1 was assigned and later determined to be correct.

The structure was solved by direct methods and refined on F2 by 
full-matrix least-squares techniques.  The analytical scattering 
factors for neutral atoms were used throughout the analysis. 
Hydrogen atoms were included using a riding model.  There were 1.5 
molecules of dichloromethane solvent present.  One molecule of 
dichloromethane was disordered in a general position and one-half 
molecule of dichloromethane was located on a site also occupied by 
a half-molecule of triflate.  A second half-molecule of triflate 
was disordered about an inversion center.  Several restraints were 
employed during the refinement.

Least-squares analysis yielded wR2 = 0.2047 and Goof = 1.046 for 
722 variables refined against 13939 data (0.78 Å), R1 = 0.0731 for 
those 10397 data with I > 2.0sigma(I).

There were several high residuals present in the final 
difference-Fourier map.  It was not possible to determine the 
nature of the residuals.  The SQUEEZE routine in the PLATON 
program package was used to account for the electrons in the 
solvent accessible voids.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0927P)²+10.7964P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13939
_refine_ls_number_parameters     722
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0731
_refine_ls_wR_factor_ref         0.2047
_refine_ls_wR_factor_gt          0.1859
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.051
_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 0.27113(4) 0.07958(4) 0.23410(4) 0.02195(14) Uani 1 1 d . . . . .
Mn1 Mn 0.34605(4) 0.21896(4) 0.30511(4) 0.02480(16) Uani 1 1 d . . . . .
P1 P 0.13156(7) 0.24340(7) 0.46073(7) 0.0245(2) Uani 1 1 d . . . . .
P2 P 0.42619(7) 0.00352(8) 0.33518(8) 0.0269(2) Uani 1 1 d . . . . .
P3 P 0.43200(8) 0.25608(8) 0.08668(8) 0.0311(3) Uani 1 1 d . . . . .
O1 O 0.25282(19) 0.1586(2) 0.30015(19) 0.0250(6) Uani 1 1 d . . . . .
O2 O 0.0931(2) 0.1457(2) 0.4952(2) 0.0310(7) Uani 1 1 d . . . . .
O3 O 0.3689(2) -0.0067(2) 0.2802(2) 0.0276(6) Uani 1 1 d . . . . .
O4 O 0.3786(2) 0.1629(2) 0.1181(2) 0.0304(7) Uani 1 1 d . . . . .
N1 N 0.4513(3) 0.2934(3) 0.3126(3) 0.0314(8) Uani 1 1 d . . . . .
N2 N 0.2540(2) 0.2585(2) 0.4152(2) 0.0267(7) Uani 1 1 d . . . . .
N3 N 0.4487(2) 0.1117(3) 0.3173(3) 0.0298(8) Uani 1 1 d . . . . .
N4 N 0.4108(3) 0.2988(3) 0.1692(2) 0.0300(8) Uani 1 1 d . . . . .
N5 N 0.1452(2) -0.0212(2) 0.3308(2) 0.0244(7) Uani 1 1 d . . . . .
N6 N 0.2803(2) -0.0132(2) 0.1488(2) 0.0252(7) Uani 1 1 d . . . . .
N7 N 0.1515(3) 0.1393(2) 0.1820(2) 0.0276(7) Uani 1 1 d . . . . .
C1 C 0.4120(3) 0.3013(4) 0.4073(3) 0.0376(11) Uani 1 1 d . . . . .
H1A H 0.4249 0.2424 0.4494 0.045 Uiso 1 1 calc R U . . .
H1B H 0.4474 0.3533 0.4074 0.045 Uiso 1 1 calc R U . . .
C2 C 0.3019(3) 0.3193(4) 0.4397(3) 0.0365(11) Uani 1 1 d . . . . .
H2A H 0.2724 0.3066 0.5074 0.044 Uiso 1 1 calc R U . . .
H2B H 0.2900 0.3859 0.4109 0.044 Uiso 1 1 calc R U . . .
C3 C 0.5483(3) 0.2419(4) 0.2912(3) 0.0368(11) Uani 1 1 d . . . . .
H3A H 0.5920 0.2639 0.3133 0.044 Uiso 1 1 calc R U . . .
H3B H 0.5837 0.2549 0.2237 0.044 Uiso 1 1 calc R U . . .
C4 C 0.5291(3) 0.1385(4) 0.3364(4) 0.0381(11) Uani 1 1 d . . . . .
H4A H 0.5913 0.1036 0.3120 0.046 Uiso 1 1 calc R U . . .
H4B H 0.5086 0.1233 0.4037 0.046 Uiso 1 1 calc R U . . .
C5 C 0.4610(3) 0.3872(3) 0.2428(3) 0.0369(11) Uani 1 1 d . . . . .
H5A H 0.5183 0.4225 0.2358 0.044 Uiso 1 1 calc R U . . .
H5B H 0.3988 0.4234 0.2636 0.044 Uiso 1 1 calc R U . . .
C6 C 0.4782(3) 0.3754(3) 0.1514(3) 0.0367(10) Uani 1 1 d . . . . .
H6A H 0.4630 0.4345 0.1111 0.044 Uiso 1 1 calc R U . . .
H6B H 0.5495 0.3595 0.1201 0.044 Uiso 1 1 calc R U . . .
C7 C 0.0827(3) 0.3164(3) 0.3771(3) 0.0295(9) Uani 1 1 d . . . . .
C8 C 0.1413(3) 0.3848(3) 0.2980(3) 0.0321(9) Uani 1 1 d . . . . .
H8A H 0.2087 0.3960 0.2878 0.039 Uiso 1 1 calc R U . . .
C9 C 0.1027(4) 0.4368(3) 0.2340(3) 0.0423(12) Uani 1 1 d . . . . .
H9A H 0.1441 0.4825 0.1798 0.051 Uiso 1 1 calc R U . . .
C10 C 0.0048(5) 0.4227(4) 0.2483(4) 0.0481(13) Uani 1 1 d . . . . .
H10A H -0.0216 0.4587 0.2045 0.058 Uiso 1 1 calc R U . . .
C11 C -0.0544(4) 0.3562(4) 0.3263(5) 0.0526(14) Uani 1 1 d . . . . .
H11A H -0.1220 0.3466 0.3361 0.063 Uiso 1 1 calc R U . . .
C12 C -0.0170(4) 0.3028(3) 0.3910(4) 0.0412(11) Uani 1 1 d . . . . .
H12A H -0.0589 0.2570 0.4446 0.049 Uiso 1 1 calc R U . . .
C13 C 0.0826(3) 0.2934(3) 0.5553(3) 0.0253(8) Uani 1 1 d . . . . .
C14 C 0.0652(3) 0.3888(3) 0.5441(3) 0.0309(9) Uani 1 1 d . . . . .
H14A H 0.0792 0.4316 0.4843 0.037 Uiso 1 1 calc R U . . .
C15 C 0.0277(4) 0.4217(3) 0.6199(3) 0.0353(10) Uani 1 1 d . . . . .
H15A H 0.0154 0.4868 0.6121 0.042 Uiso 1 1 calc R U . . .
C16 C 0.0083(3) 0.3599(3) 0.7067(3) 0.0360(10) Uani 1 1 d . . . . .
H16A H -0.0171 0.3825 0.7585 0.043 Uiso 1 1 calc R U . . .
C17 C 0.0258(3) 0.2646(3) 0.7187(3) 0.0331(9) Uani 1 1 d . . . . .
H17A H 0.0127 0.2222 0.7786 0.040 Uiso 1 1 calc R U . . .
C18 C 0.0625(3) 0.2318(3) 0.6432(3) 0.0282(9) Uani 1 1 d . . . . .
H18A H 0.0740 0.1666 0.6514 0.034 Uiso 1 1 calc R U . . .
C19 C 0.5411(3) -0.0633(3) 0.3055(3) 0.0295(9) Uani 1 1 d . . . . .
C20 C 0.5781(3) -0.0880(3) 0.2248(3) 0.0359(10) Uani 1 1 d . . . . .
H20A H 0.5430 -0.0702 0.1851 0.043 Uiso 1 1 calc R U . . .
C21 C 0.6665(4) -0.1388(4) 0.2021(4) 0.0456(12) Uani 1 1 d . . . . .
H21A H 0.6915 -0.1562 0.1473 0.055 Uiso 1 1 calc R U . . .
C22 C 0.7183(4) -0.1642(4) 0.2593(4) 0.0447(12) Uani 1 1 d . . . . .
H22A H 0.7787 -0.1991 0.2437 0.054 Uiso 1 1 calc R U . . .
C23 C 0.6825(4) -0.1389(4) 0.3387(4) 0.0421(11) Uani 1 1 d . . . . .
H23A H 0.7184 -0.1562 0.3777 0.051 Uiso 1 1 calc R U . . .
C24 C 0.5946(3) -0.0886(4) 0.3621(3) 0.0379(10) Uani 1 1 d . . . . .
H24A H 0.5705 -0.0711 0.4169 0.045 Uiso 1 1 calc R U . . .
C25 C 0.3553(3) -0.0538(3) 0.4562(3) 0.0310(9) Uani 1 1 d . . . . .
C26 C 0.3514(3) -0.1519(4) 0.4918(4) 0.0377(10) Uani 1 1 d . . . . .
H26A H 0.3917 -0.1889 0.4537 0.045 Uiso 1 1 calc R U . . .
C27 C 0.2893(3) -0.1947(4) 0.5819(4) 0.0448(12) Uani 1 1 d . . . . .
H27A H 0.2862 -0.2613 0.6060 0.054 Uiso 1 1 calc R U . . .
C28 C 0.2309(3) -0.1405(4) 0.6378(4) 0.0476(13) Uani 1 1 d . . . . .
H28A H 0.1880 -0.1704 0.6999 0.057 Uiso 1 1 calc R U . . .
C29 C 0.2348(3) -0.0432(4) 0.6037(3) 0.0415(11) Uani 1 1 d . . . . .
H29A H 0.1950 -0.0065 0.6422 0.050 Uiso 1 1 calc R U . . .
C30 C 0.2969(3) -0.0003(4) 0.5133(3) 0.0339(10) Uani 1 1 d . . . . .
H30A H 0.2999 0.0663 0.4896 0.041 Uiso 1 1 calc R U . . .
C31 C 0.3938(4) 0.3372(4) 0.0006(3) 0.0394(11) Uani 1 1 d . . . . .
C32 C 0.4073(5) 0.3167(4) -0.0793(3) 0.0518(14) Uani 1 1 d . . . . .
H32A H 0.4438 0.2625 -0.0916 0.062 Uiso 1 1 calc R U . . .
C33 C 0.3688(5) 0.3737(5) -0.1395(4) 0.0639(17) Uani 1 1 d . . . . .
H33A H 0.3795 0.3597 -0.1940 0.077 Uiso 1 1 calc R U . . .
C34 C 0.3133(5) 0.4528(5) -0.1215(4) 0.0665(18) Uani 1 1 d . . . . .
H34A H 0.2853 0.4917 -0.1631 0.080 Uiso 1 1 calc R U . . .
C35 C 0.2994(4) 0.4742(4) -0.0433(4) 0.0552(15) Uani 1 1 d . . . . .
H35A H 0.2623 0.5281 -0.0310 0.066 Uiso 1 1 calc R U . . .
C36 C 0.3395(4) 0.4170(4) 0.0171(4) 0.0425(12) Uani 1 1 d . . . . .
H36A H 0.3301 0.4322 0.0708 0.051 Uiso 1 1 calc R U . . .
C37 C 0.5663(3) 0.2393(4) 0.0306(3) 0.0380(11) Uani 1 1 d . . . . .
C38 C 0.6087(4) 0.1640(4) 0.0768(4) 0.0437(12) Uani 1 1 d . . . . .
H38A H 0.5664 0.1218 0.1333 0.052 Uiso 1 1 calc R U . . .
C39 C 0.7121(4) 0.1487(5) 0.0420(4) 0.0542(15) Uani 1 1 d . . . . .
H39A H 0.7400 0.0968 0.0748 0.065 Uiso 1 1 calc R U . . .
C40 C 0.7735(4) 0.2089(5) -0.0399(5) 0.0609(18) Uani 1 1 d . . . . .
H40A H 0.8440 0.1980 -0.0643 0.073 Uiso 1 1 calc R U . . .
C41 C 0.7339(4) 0.2850(5) -0.0872(4) 0.065(2) Uani 1 1 d . . . . .
H41A H 0.7772 0.3266 -0.1436 0.078 Uiso 1 1 calc R U . . .
C42 C 0.6289(4) 0.3017(4) -0.0520(4) 0.0504(14) Uani 1 1 d . . . . .
H42A H 0.6014 0.3545 -0.0842 0.060 Uiso 1 1 calc R U . . .
C43 C 0.1749(4) -0.1105(4) 0.3057(4) 0.0501(14) Uani 1 1 d . . . . .
H43A H 0.2264 -0.1419 0.3295 0.060 Uiso 1 1 calc R U . . .
H43B H 0.1152 -0.1527 0.3366 0.060 Uiso 1 1 calc R U . . .
C44 C 0.2149(5) -0.0975(3) 0.2077(4) 0.0496(14) Uani 1 1 d . . . . .
H44A H 0.1576 -0.0935 0.1893 0.060 Uiso 1 1 calc R U . . .
H44B H 0.2541 -0.1537 0.1957 0.060 Uiso 1 1 calc R U . . .
C45 C 0.2430(4) 0.0453(4) 0.0787(4) 0.0495(14) Uani 1 1 d . . . . .
H45A H 0.2981 0.0884 0.0295 0.059 Uiso 1 1 calc R U . . .
H45B H 0.2271 0.0037 0.0508 0.059 Uiso 1 1 calc R U . . .
C46 C 0.1552(5) 0.1002(4) 0.1114(4) 0.0557(16) Uani 1 1 d . . . . .
H46A H 0.0944 0.0604 0.1365 0.067 Uiso 1 1 calc R U . . .
H46B H 0.1523 0.1526 0.0583 0.067 Uiso 1 1 calc R U . . .
C47 C 0.0577(4) 0.1118(4) 0.2685(4) 0.0573(16) Uani 1 1 d . . . . .
H47A H 0.0538 0.1507 0.3075 0.069 Uiso 1 1 calc R U . . .
H47B H -0.0015 0.1269 0.2518 0.069 Uiso 1 1 calc R U . . .
C48 C 0.0506(3) 0.0159(4) 0.3216(3) 0.0497(14) Uani 1 1 d . . . . .
H48A H 0.0305 -0.0217 0.2926 0.060 Uiso 1 1 calc R U . . .
H48B H -0.0030 0.0084 0.3838 0.060 Uiso 1 1 calc R U . . .
C49 C 0.1340(3) -0.0419(3) 0.4268(3) 0.0274(8) Uani 1 1 d . . . . .
H49A H 0.1935 -0.0755 0.4343 0.041 Uiso 1 1 calc R U . . .
H49B H 0.0736 -0.0809 0.4684 0.041 Uiso 1 1 calc R U . . .
H49C H 0.1276 0.0170 0.4416 0.041 Uiso 1 1 calc R U . . .
C50 C 0.3847(3) -0.0401(4) 0.1018(4) 0.0444(13) Uani 1 1 d . . . . .
H50A H 0.4095 -0.0809 0.1476 0.067 Uiso 1 1 calc R U . . .
H50B H 0.4274 0.0164 0.0666 0.067 Uiso 1 1 calc R U . . .
H50C H 0.3868 -0.0738 0.0599 0.067 Uiso 1 1 calc R U . . .
C51 C 0.1561(4) 0.2422(3) 0.1493(3) 0.0353(10) Uani 1 1 d . . . . .
H51A H 0.1628 0.2656 0.1948 0.053 Uiso 1 1 calc R U . . .
H51B H 0.0941 0.2665 0.1406 0.053 Uiso 1 1 calc R U . . .
H51C H 0.2143 0.2632 0.0906 0.053 Uiso 1 1 calc R U . . .
S1 S 0.3759(2) 0.54914(19) 0.6148(2) 0.0317(6) Uani 0.5 1 d . . P A 1
O5 O 0.4016(6) 0.6057(6) 0.5259(6) 0.0557(7) Uani 0.5 1 d . . P A 1
O6 O 0.3026(6) 0.5803(6) 0.6845(6) 0.0557(7) Uani 0.5 1 d . . P A 1
O7 O 0.4586(7) 0.4993(6) 0.6354(6) 0.0557(7) Uani 0.5 1 d . . P A 1
C52 C 0.3184(11) 0.4510(9) 0.6166(9) 0.0557(7) Uani 0.5 1 d . . P A 1
F1 F 0.3708(5) 0.3986(5) 0.5659(5) 0.0557(7) Uani 0.5 1 d . . P A 1
F2 F 0.2702(5) 0.3898(5) 0.7020(5) 0.0557(7) Uani 0.5 1 d . . P A 1
F3 F 0.2423(5) 0.4734(5) 0.5882(5) 0.0557(7) Uani 0.5 1 d . . P A 1
S2 S 0.0365(3) 1.0221(3) -0.0545(3) 0.0534(8) Uani 0.5 1 d D U P . .
O8 O 0.1035(8) 0.9646(7) -0.1017(8) 0.0810(12) Uani 0.5 1 d D . P . .
O9 O 0.0954(8) 1.0984(7) -0.0613(8) 0.0810(12) Uani 0.5 1 d D . P . .
O10 O -0.0294(8) 1.0692(10) -0.0997(10) 0.0810(12) Uani 0.5 1 d D . P . .
C53 C -0.0503(14) 0.9860(13) 0.0638(13) 0.0810(12) Uani 0.5 1 d D U P . .
F4 F -0.0738(7) 1.0717(6) 0.0805(6) 0.0810(12) Uani 0.5 1 d D . P . .
F5 F -0.1255(6) 0.9449(6) 0.0610(7) 0.0810(12) Uani 0.5 1 d D . P . .
F6 F -0.0028(7) 0.9316(8) 0.1151(7) 0.0810(12) Uani 0.5 1 d D . P . .
C54 C 0.3446(8) 0.6129(7) 0.3588(9) 0.079(3) Uiso 0.65 1 d D . P B 1
H54A H 0.3938 0.5626 0.3455 0.095 Uiso 0.65 1 calc R U P B 1
H54B H 0.3159 0.6018 0.4262 0.095 Uiso 0.65 1 calc R U P B 1
Cl1 Cl 0.40831(17) 0.71998(16) 0.30486(17) 0.0726(5) Uani 0.8 1 d D . P B 1
Cl2 Cl 0.2493(2) 0.6040(2) 0.3266(2) 0.0726(5) Uani 0.65 1 d D . P B 1
C54B C 0.3019(8) 0.653(2) 0.3871(13) 0.098(8) Uiso 0.35 1 d D . P C 2
H54C H 0.3015 0.6092 0.4461 0.117 Uiso 0.35 1 calc R U P C 2
H54D H 0.2995 0.7181 0.3894 0.117 Uiso 0.35 1 calc R U P C 2
Cl1B Cl 0.4079(6) 0.6374(8) 0.2962(6) 0.0790(13) Uani 0.2 1 d D . P C 2
Cl2B Cl 0.2014(5) 0.6302(5) 0.3683(4) 0.0790(13) Uani 0.35 1 d D . P C 2
C55 C 0.3842(13) 0.4446(12) 0.5922(12) 0.077(4) Uiso 0.5 1 d . . P D 2
H55A H 0.4162 0.3879 0.6197 0.092 Uiso 0.5 1 calc R U P D 2
H55B H 0.4166 0.4593 0.5244 0.092 Uiso 0.5 1 calc R U P D 2
Cl3 Cl 0.2532(5) 0.4239(4) 0.6314(4) 0.1091(14) Uiso 0.5 1 d . . P D 2
Cl4 Cl 0.3991(6) 0.5325(6) 0.6222(6) 0.1091(14) Uiso 0.5 1 d . . P D 2


_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 1.802(3) . ?
Fe1 O3 2.026(3) . ?
Fe1 O4 2.046(3) . ?
Fe1 N5 2.219(3) . ?
Fe1 N7 2.225(4) . ?
Fe1 N6 2.261(3) . ?
Mn1 O1 1.767(3) . ?
Mn1 N2 2.008(3) . ?
Mn1 N4 2.058(4) . ?
Mn1 N1 2.071(3) . ?
Mn1 N3 2.079(4) . ?
P1 O2 1.482(3) . ?
P1 N2 1.635(3) . ?
P1 C13 1.816(4) . ?
P1 C7 1.816(5) . ?
P2 O3 1.523(3) . ?
P2 N3 1.608(4) . ?
P2 C25 1.809(5) . ?
P2 C19 1.812(4) . ?
P3 O4 1.517(3) . ?
P3 N4 1.612(4) . ?
P3 C31 1.795(5) . ?
P3 C37 1.812(5) . ?
N1 C1 1.487(5) . ?
N1 C3 1.489(6) . ?
N1 C5 1.489(6) . ?
N2 C2 1.460(5) . ?
N3 C4 1.465(5) . ?
N4 C6 1.482(5) . ?
N5 C48 1.468(5) . ?
N5 C49 1.476(5) . ?
N5 C43 1.500(6) . ?
N6 C50 1.471(5) . ?
N6 C45 1.476(6) . ?
N6 C44 1.482(6) . ?
N7 C46 1.463(6) . ?
N7 C51 1.466(6) . ?
N7 C47 1.501(6) . ?
C1 C2 1.486(6) . ?
C3 C4 1.497(7) . ?
C5 C6 1.512(6) . ?
C7 C8 1.392(6) . ?
C7 C12 1.402(6) . ?
C8 C9 1.385(7) . ?
C9 C10 1.375(8) . ?
C10 C11 1.372(8) . ?
C11 C12 1.388(8) . ?
C13 C18 1.390(6) . ?
C13 C14 1.392(6) . ?
C14 C15 1.388(6) . ?
C15 C16 1.379(7) . ?
C16 C17 1.389(6) . ?
C17 C18 1.384(6) . ?
C19 C20 1.390(6) . ?
C19 C24 1.395(6) . ?
C20 C21 1.388(6) . ?
C21 C22 1.384(8) . ?
C22 C23 1.376(8) . ?
C23 C24 1.381(7) . ?
C25 C30 1.396(6) . ?
C25 C26 1.401(7) . ?
C26 C27 1.377(7) . ?
C27 C28 1.391(8) . ?
C28 C29 1.388(8) . ?
C29 C30 1.380(7) . ?
C31 C36 1.396(7) . ?
C31 C32 1.399(7) . ?
C32 C33 1.360(9) . ?
C33 C34 1.400(10) . ?
C34 C35 1.378(9) . ?
C35 C36 1.377(8) . ?
C37 C38 1.384(8) . ?
C37 C42 1.397(7) . ?
C38 C39 1.392(7) . ?
C39 C40 1.371(9) . ?
C40 C41 1.376(10) . ?
C41 C42 1.416(8) . ?
C43 C44 1.448(7) . ?
C45 C46 1.440(8) . ?
C47 C48 1.419(8) . ?
S1 O5 1.369(9) . ?
S1 O6 1.388(9) . ?
S1 O7 1.443(10) . ?
S1 C52 1.772(12) . ?
C52 F1 1.296(15) . ?
C52 F3 1.343(15) . ?
C52 F2 1.363(15) . ?
S2 C53 0.25(2) 2_575 ?
S2 F6 1.274(12) 2_575 ?
S2 O8 1.389(11) . ?
S2 F5 1.394(10) 2_575 ?
S2 O10 1.442(10) . ?
S2 O9 1.463(9) . ?
S2 F4 1.581(11) 2_575 ?
S2 S2 1.638(9) 2_575 ?
S2 C53 1.794(17) . ?
O8 F4 0.646(11) 2_575 ?
O8 C53 1.15(2) 2_575 ?
O9 F5 0.739(12) 2_575 ?
O9 C53 1.52(2) 2_575 ?
O10 F6 0.433(18) 2_575 ?
O10 C53 1.55(2) 2_575 ?
C53 S2 0.25(2) 2_575 ?
C53 O8 1.15(2) 2_575 ?
C53 F6 1.333(17) . ?
C53 F5 1.347(17) . ?
C53 F4 1.382(17) . ?
C53 O9 1.52(2) 2_575 ?
C53 O10 1.55(2) 2_575 ?
C53 C53 1.97(4) 2_575 ?
F4 O8 0.646(11) 2_575 ?
F4 S2 1.581(11) 2_575 ?
F5 O9 0.739(12) 2_575 ?
F5 S2 1.394(10) 2_575 ?
F6 O10 0.433(18) 2_575 ?
F6 S2 1.274(12) 2_575 ?
C54 Cl2 1.715(8) . ?
C54 Cl1 1.734(8) . ?
C54B Cl2B 1.710(10) . ?
C54B Cl1B 1.720(10) . ?
C55 Cl4 1.627(18) . ?
C55 Cl3 1.774(18) . ?

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 96.71(12) . . ?
O1 Fe1 O4 93.98(12) . . ?
O3 Fe1 O4 96.08(12) . . ?
O1 Fe1 N5 99.80(12) . . ?
O3 Fe1 N5 90.77(12) . . ?
O4 Fe1 N5 163.79(12) . . ?
O1 Fe1 N7 96.09(13) . . ?
O3 Fe1 N7 164.81(12) . . ?
O4 Fe1 N7 91.16(13) . . ?
N5 Fe1 N7 79.00(13) . . ?
O1 Fe1 N6 174.29(13) . . ?
O3 Fe1 N6 88.80(12) . . ?
O4 Fe1 N6 86.91(12) . . ?
N5 Fe1 N6 78.54(12) . . ?
N7 Fe1 N6 78.24(13) . . ?
O1 Mn1 N2 96.04(12) . . ?
O1 Mn1 N4 99.65(13) . . ?
N2 Mn1 N4 129.26(15) . . ?
O1 Mn1 N1 177.85(14) . . ?
N2 Mn1 N1 82.20(13) . . ?
N4 Mn1 N1 80.60(14) . . ?
O1 Mn1 N3 100.22(13) . . ?
N2 Mn1 N3 120.53(15) . . ?
N4 Mn1 N3 103.63(15) . . ?
N1 Mn1 N3 81.77(14) . . ?
O2 P1 N2 117.09(17) . . ?
O2 P1 C13 108.92(18) . . ?
N2 P1 C13 106.49(17) . . ?
O2 P1 C7 110.50(19) . . ?
N2 P1 C7 107.8(2) . . ?
C13 P1 C7 105.32(19) . . ?
O3 P2 N3 112.01(19) . . ?
O3 P2 C25 109.27(17) . . ?
N3 P2 C25 110.8(2) . . ?
O3 P2 C19 107.89(18) . . ?
N3 P2 C19 111.91(18) . . ?
C25 P2 C19 104.7(2) . . ?
O4 P3 N4 113.56(17) . . ?
O4 P3 C31 108.2(2) . . ?
N4 P3 C31 110.4(2) . . ?
O4 P3 C37 108.3(2) . . ?
N4 P3 C37 109.52(19) . . ?
C31 P3 C37 106.6(2) . . ?
Mn1 O1 Fe1 127.80(15) . . ?
P2 O3 Fe1 131.46(17) . . ?
P3 O4 Fe1 138.51(17) . . ?
C1 N1 C3 111.2(4) . . ?
C1 N1 C5 111.4(4) . . ?
C3 N1 C5 111.6(3) . . ?
C1 N1 Mn1 108.0(2) . . ?
C3 N1 Mn1 108.5(2) . . ?
C5 N1 Mn1 105.9(3) . . ?
C2 N2 P1 121.4(3) . . ?
C2 N2 Mn1 114.2(2) . . ?
P1 N2 Mn1 123.25(18) . . ?
C4 N3 P2 121.4(3) . . ?
C4 N3 Mn1 112.3(3) . . ?
P2 N3 Mn1 123.83(18) . . ?
C6 N4 P3 117.8(3) . . ?
C6 N4 Mn1 114.5(3) . . ?
P3 N4 Mn1 121.64(19) . . ?
C48 N5 C49 110.2(3) . . ?
C48 N5 C43 111.9(4) . . ?
C49 N5 C43 107.4(4) . . ?
C48 N5 Fe1 110.3(3) . . ?
C49 N5 Fe1 111.3(2) . . ?
C43 N5 Fe1 105.6(3) . . ?
C50 N6 C45 108.7(4) . . ?
C50 N6 C44 110.9(4) . . ?
C45 N6 C44 110.6(4) . . ?
C50 N6 Fe1 111.7(3) . . ?
C45 N6 Fe1 104.9(3) . . ?
C44 N6 Fe1 109.9(3) . . ?
C46 N7 C51 111.7(4) . . ?
C46 N7 C47 113.3(5) . . ?
C51 N7 C47 106.8(4) . . ?
C46 N7 Fe1 111.4(3) . . ?
C51 N7 Fe1 111.6(3) . . ?
C47 N7 Fe1 101.7(3) . . ?
C2 C1 N1 109.9(4) . . ?
N2 C2 C1 109.4(3) . . ?
N1 C3 C4 110.2(3) . . ?
N3 C4 C3 108.2(4) . . ?
N1 C5 C6 109.8(4) . . ?
N4 C6 C5 108.1(4) . . ?
C8 C7 C12 118.2(4) . . ?
C8 C7 P1 122.4(3) . . ?
C12 C7 P1 119.3(4) . . ?
C9 C8 C7 120.9(4) . . ?
C10 C9 C8 120.3(5) . . ?
C11 C10 C9 119.7(5) . . ?
C10 C11 C12 120.9(5) . . ?
C11 C12 C7 119.9(5) . . ?
C18 C13 C14 119.2(4) . . ?
C18 C13 P1 117.1(3) . . ?
C14 C13 P1 123.7(3) . . ?
C15 C14 C13 120.3(4) . . ?
C16 C15 C14 120.0(4) . . ?
C15 C16 C17 120.3(4) . . ?
C18 C17 C16 119.7(4) . . ?
C17 C18 C13 120.6(4) . . ?
C20 C19 C24 119.3(4) . . ?
C20 C19 P2 120.2(3) . . ?
C24 C19 P2 120.5(3) . . ?
C21 C20 C19 119.9(5) . . ?
C22 C21 C20 120.2(5) . . ?
C23 C22 C21 120.0(4) . . ?
C22 C23 C24 120.3(5) . . ?
C23 C24 C19 120.2(5) . . ?
C30 C25 C26 119.4(4) . . ?
C30 C25 P2 119.7(4) . . ?
C26 C25 P2 120.6(3) . . ?
C27 C26 C25 119.9(5) . . ?
C26 C27 C28 120.0(5) . . ?
C29 C28 C27 120.6(5) . . ?
C30 C29 C28 119.3(5) . . ?
C29 C30 C25 120.6(5) . . ?
C36 C31 C32 118.5(5) . . ?
C36 C31 P3 120.2(4) . . ?
C32 C31 P3 120.9(4) . . ?
C33 C32 C31 120.6(6) . . ?
C32 C33 C34 120.4(6) . . ?
C35 C34 C33 119.8(6) . . ?
C36 C35 C34 119.7(6) . . ?
C35 C36 C31 121.0(5) . . ?
C38 C37 C42 119.2(5) . . ?
C38 C37 P3 117.1(4) . . ?
C42 C37 P3 123.6(5) . . ?
C37 C38 C39 121.3(5) . . ?
C40 C39 C38 119.6(6) . . ?
C39 C40 C41 120.5(5) . . ?
C40 C41 C42 120.3(6) . . ?
C37 C42 C41 119.0(6) . . ?
C44 C43 N5 114.2(4) . . ?
C43 C44 N6 115.1(4) . . ?
C46 C45 N6 115.7(4) . . ?
C45 C46 N7 115.1(4) . . ?
C48 C47 N7 115.3(5) . . ?
C47 C48 N5 113.4(4) . . ?
O5 S1 O6 118.1(5) . . ?
O5 S1 O7 115.1(5) . . ?
O6 S1 O7 115.7(5) . . ?
O5 S1 C52 102.6(5) . . ?
O6 S1 C52 104.0(6) . . ?
O7 S1 C52 96.9(6) . . ?
F1 C52 F3 100.0(9) . . ?
F1 C52 F2 104.9(10) . . ?
F3 C52 F2 100.4(10) . . ?
F1 C52 S1 120.1(10) . . ?
F3 C52 S1 113.9(9) . . ?
F2 C52 S1 114.9(8) . . ?
C53 S2 F6 99(5) 2_575 2_575 ?
C53 S2 O8 9(5) 2_575 . ?
F6 S2 O8 99.3(8) 2_575 . ?
C53 S2 F5 74(5) 2_575 2_575 ?
F6 S2 F5 117.0(7) 2_575 2_575 ?
O8 S2 F5 81.8(6) . 2_575 ?
C53 S2 O10 112(5) 2_575 . ?
F6 S2 O10 16.9(8) 2_575 . ?
O8 S2 O10 111.2(7) . . ?
F5 S2 O10 128.9(7) 2_575 . ?
C53 S2 O9 99(5) 2_575 . ?
F6 S2 O9 97.4(8) 2_575 . ?
O8 S2 O9 107.5(6) . . ?
F5 S2 O9 29.9(5) 2_575 . ?
O10 S2 O9 104.0(6) . . ?
C53 S2 F4 33(5) 2_575 2_575 ?
F6 S2 F4 102.8(7) 2_575 2_575 ?
O8 S2 F4 24.0(5) . 2_575 ?
F5 S2 F4 101.1(5) 2_575 2_575 ?
O10 S2 F4 108.6(7) . 2_575 ?
O9 S2 F4 129.5(6) . 2_575 ?
C53 S2 S2 126(6) 2_575 2_575 ?
F6 S2 S2 122.9(6) 2_575 2_575 ?
O8 S2 S2 119.8(6) . 2_575 ?
F5 S2 S2 108.9(5) 2_575 2_575 ?
O10 S2 S2 106.0(6) . 2_575 ?
O9 S2 S2 107.1(6) . 2_575 ?
F4 S2 S2 99.7(5) 2_575 2_575 ?
C53 S2 C53 133(5) 2_575 . ?
F6 S2 C53 118.4(7) 2_575 . ?
O8 S2 C53 126.1(7) . . ?
F5 S2 C53 109.5(6) 2_575 . ?
O10 S2 C53 101.5(7) . . ?
O9 S2 C53 104.4(7) . . ?
F4 S2 C53 105.5(6) 2_575 . ?
S2 S2 C53 6.3(7) 2_575 . ?
F4 O8 C53 96.8(18) 2_575 2_575 ?
F4 O8 S2 94.9(16) 2_575 . ?
C53 O8 S2 1.9(11) 2_575 . ?
F5 O9 S2 69.9(11) 2_575 . ?
F5 O9 C53 62.4(12) 2_575 2_575 ?
S2 O9 C53 9.2(8) . 2_575 ?
F6 O10 S2 59(2) 2_575 . ?
F6 O10 C53 52(2) 2_575 2_575 ?
S2 O10 C53 8.4(8) . 2_575 ?
S2 C53 O8 169(6) 2_575 2_575 ?
S2 C53 F6 71(5) 2_575 . ?
O8 C53 F6 109.6(17) 2_575 . ?
S2 C53 F5 96(5) 2_575 . ?
O8 C53 F5 93.5(14) 2_575 . ?
F6 C53 F5 116.2(14) . . ?
S2 C53 F4 141(6) 2_575 . ?
O8 C53 F4 27.7(7) 2_575 . ?
F6 C53 F4 111.2(13) . . ?
F5 C53 F4 114.9(14) . . ?
S2 C53 O9 72(5) 2_575 2_575 ?
O8 C53 O9 118.6(16) 2_575 2_575 ?
F6 C53 O9 92.2(12) . 2_575 ?
F5 C53 O9 29.1(6) . 2_575 ?
F4 C53 O9 143.2(15) . 2_575 ?
S2 C53 O10 59(5) 2_575 2_575 ?
O8 C53 O10 119.1(16) 2_575 2_575 ?
F6 C53 O10 14.9(9) . 2_575 ?
F5 C53 O10 123.8(15) . 2_575 ?
F4 C53 O10 113.6(14) . 2_575 ?
O9 C53 O10 96.4(12) 2_575 2_575 ?
S2 C53 S2 47(5) 2_575 . ?
O8 C53 S2 124.7(14) 2_575 . ?
F6 C53 S2 109.2(12) . . ?
F5 C53 S2 102.9(11) . . ?
F4 C53 S2 100.8(11) . . ?
O9 C53 S2 97.5(11) 2_575 . ?
O10 C53 S2 94.5(10) 2_575 . ?
S2 C53 C53 42(5) 2_575 2_575 ?
O8 C53 C53 129.8(19) 2_575 2_575 ?
F6 C53 C53 105.0(16) . 2_575 ?
F5 C53 C53 102.5(15) . 2_575 ?
F4 C53 C53 105.5(16) . 2_575 ?
O9 C53 C53 94.6(14) 2_575 2_575 ?
O10 C53 C53 90.4(13) 2_575 2_575 ?
S2 C53 C53 5.3(6) . 2_575 ?
O8 F4 C53 55.5(15) 2_575 . ?
O8 F4 S2 61.1(14) 2_575 2_575 ?
C53 F4 S2 5.6(9) . 2_575 ?
O9 F5 C53 88.5(14) 2_575 . ?
O9 F5 S2 80.3(11) 2_575 2_575 ?
C53 F5 S2 10.1(9) . 2_575 ?
O10 F6 S2 104(3) 2_575 2_575 ?
O10 F6 C53 113(3) 2_575 . ?
S2 F6 C53 10.5(9) 2_575 . ?
Cl2 C54 Cl1 114.6(5) . . ?
Cl2B C54B Cl1B 105.9(7) . . ?
Cl4 C55 Cl3 108.6(10) . . ?

_refine_diff_density_max         1.532
_refine_diff_density_min         -1.592
_refine_diff_density_rms         0.109



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Pentane, methylene chloride'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_asb655
_database_code_depnum_ccdc_archive 'CCDC 2287844'
loop_
_audit_author_name
_audit_author_address
'Joseph W. Ziller'
;University of California, Irvine
United States of America
;
_audit_update_record             
;
2023-08-10 deposited with the CCDC.	2023-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '[(TMTACN)Fe(III)-(O)-Mn(III)poat](OTf)2'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H65 Cl3 F6 Fe Mn N7 O10 P3 S2'
_chemical_formula_weight         1460.30

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Mn Mn 0.3368 0.7283 '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                   16.7414(9)
_cell_length_b                   14.8414(8)
_cell_length_c                   26.8159(15)
_cell_angle_alpha                90
_cell_angle_beta                 92.1641(10)
_cell_angle_gamma                90
_cell_volume                     6658.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    9764
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      28.70

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_F_000             3004
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.279
_exptl_crystal_size_min          0.206
_exptl_absorpt_coefficient_mu    0.737
_shelx_estimated_absorpt_T_min   0.820
_shelx_estimated_absorpt_T_max   0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5726
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   
; 
Reflections not merged 
100583 Corrected reflections written to file asb655s.hkl 
Estimated minimum and maximum transmission:  0.5726  0.7458 
The ratio (0.7678) of these values is more reliable than their absolute values 
Additional spherical absorption correction applied with mu*r =  0.2000 
Lambda/2 correction factor = 0.00150 
;
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            83071
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.520
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13112
_reflns_number_gt                10852
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _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       'Bruker APEX2 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;A green crystal of approximate dimensions 0.206 x 0.279 x 0.280 mm was 
mounted on a glass fiber and transferred to a Bruker SMART APEX II 
diffractometer system.  The APEX2 program package was used to determine 
the unit-cell parameters and for data collection (30 sec/frame scan time).  
The raw frame data was processed using SAINT and SADABS to yield the 
reflection data file.  Subsequent calculations were carried out using the 
SHELXTL program package.  The diffraction symmetry was 2/m and the 
systematic absences were consistent with the monoclinic space group P21/c 
that was later determined to be correct.

The structure was solved by direct methods and refined on F2 by full-matrix 
least-squares techniques.  The analytical scattering factors for neutral 
atoms were used throughout the analysis.  Hydrogen atom H(2) was located from 
a difference-Fourier map and refined (x,y,z and Uiso).  The remaining hydrogen 
atoms were included using a riding model.  There was one molecule of chloroform 
solvent present.

Least-squares analysis yielded wR2 = 0.0914 and Goof = 1.034 for 791 variables 
refined against 13112 data (0.81 Å), R1 = 0.0344 for those 10852 data 
with I > 2.0sigma(I).  

There were several high residuals present in the final difference-Fourier map.  
It was not possible to determine the nature of the residuals although it was 
probable that n-hexane solvent was present.  The SQUEEZE routine in the 
PLATON program package was used to account for the electrons in the solvent 
accessible voids.,SQUEEZE
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0411P)²+6.3204P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13112
_refine_ls_number_parameters     791
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0914
_refine_ls_wR_factor_gt          0.0851
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT232_asb655              
;
PROBLEM: Hirshfeld Test Diff (M-X)  Mn1      --O1       .       10.5 s.u.  
RESPONSE: ...Oxygen atoms bridging two atoms may contribute to the difference
in magnitude of the displacement parameters.
;
# end Validation Reply Form

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
Mn1 Mn 0.34977(2) 0.39338(2) 0.24973(2) 0.01298(8) Uani 1 1 d . . . . .
Fe1 Fe 0.23047(2) 0.25999(2) 0.30438(2) 0.01548(8) Uani 1 1 d . . . . .
P1 P 0.45667(3) 0.33002(4) 0.16509(2) 0.01587(12) Uani 1 1 d . . . . .
P2 P 0.35338(3) 0.38744(4) 0.36888(2) 0.01474(12) Uani 1 1 d . . . . .
P3 P 0.16555(3) 0.44200(4) 0.24464(2) 0.01425(12) Uani 1 1 d . . . . .
O1 O 0.31352(9) 0.28401(10) 0.26611(6) 0.0193(3) Uani 1 1 d . . . . .
O2 O 0.44939(9) 0.33867(10) 0.22095(5) 0.0184(3) Uani 1 1 d . . . . .
O3 O 0.28150(8) 0.32392(10) 0.36588(5) 0.0166(3) Uani 1 1 d . . . . .
O4 O 0.16121(8) 0.36112(10) 0.27902(5) 0.0157(3) Uani 1 1 d . . . . .
N1 N 0.39866(11) 0.53088(12) 0.22721(6) 0.0164(4) Uani 1 1 d . . . . .
N2 N 0.41313(11) 0.41166(12) 0.13433(7) 0.0174(4) Uani 1 1 d . . . . .
H2 H 0.3762(19) 0.399(2) 0.1144(12) 0.046(9) Uiso 1 1 d . . . . .
N3 N 0.36620(11) 0.44511(12) 0.31860(6) 0.0162(4) Uani 1 1 d . . . . .
N4 N 0.25079(10) 0.44970(12) 0.21879(7) 0.0169(4) Uani 1 1 d . . . . .
N5 N 0.27168(10) 0.12447(12) 0.32814(7) 0.0165(4) Uani 1 1 d . . . . .
N6 N 0.12888(10) 0.21597(12) 0.34877(7) 0.0188(4) Uani 1 1 d . . . . .
N7 N 0.16530(11) 0.17290(12) 0.24842(7) 0.0206(4) Uani 1 1 d . . . . .
C1 C 0.46261(12) 0.53674(15) 0.19031(8) 0.0175(5) Uani 1 1 d . . . . .
H1A H 0.5087 0.5004 0.2029 0.021 Uiso 1 1 calc R U . . .
H1B H 0.4806 0.6002 0.1887 0.021 Uiso 1 1 calc R U . . .
C2 C 0.44042(13) 0.50560(15) 0.13733(8) 0.0184(5) Uani 1 1 d . . . . .
H2A H 0.3976 0.5451 0.1233 0.022 Uiso 1 1 calc R U . . .
H2B H 0.4876 0.5126 0.1165 0.022 Uiso 1 1 calc R U . . .
C3 C 0.43367(14) 0.56503(15) 0.27564(8) 0.0205(5) Uani 1 1 d . . . . .
H3A H 0.4404 0.6312 0.2735 0.025 Uiso 1 1 calc R U . . .
H3B H 0.4872 0.5380 0.2817 0.025 Uiso 1 1 calc R U . . .
C4 C 0.38179(15) 0.54297(15) 0.31898(8) 0.0224(5) Uani 1 1 d . . . . .
H4A H 0.4094 0.5606 0.3508 0.027 Uiso 1 1 calc R U . . .
H4B H 0.3307 0.5765 0.3157 0.027 Uiso 1 1 calc R U . . .
C5 C 0.32832(13) 0.58756(14) 0.21111(8) 0.0186(5) Uani 1 1 d . . . . .
H5A H 0.3452 0.6343 0.1874 0.022 Uiso 1 1 calc R U . . .
H5B H 0.3065 0.6181 0.2405 0.022 Uiso 1 1 calc R U . . .
C6 C 0.26463(13) 0.52861(14) 0.18636(8) 0.0177(5) Uani 1 1 d . . . . .
H6A H 0.2145 0.5632 0.1813 0.021 Uiso 1 1 calc R U . . .
H6B H 0.2822 0.5082 0.1534 0.021 Uiso 1 1 calc R U . . .
C7 C 0.41224(13) 0.22868(15) 0.14037(8) 0.0183(5) Uani 1 1 d . . . . .
C8 C 0.39730(16) 0.21566(17) 0.08928(9) 0.0297(6) Uani 1 1 d . . . . .
H8A H 0.4067 0.2630 0.0664 0.036 Uiso 1 1 calc R U . . .
C9 C 0.36863(18) 0.13318(18) 0.07220(10) 0.0360(6) Uani 1 1 d . . . . .
H9A H 0.3583 0.1241 0.0375 0.043 Uiso 1 1 calc R U . . .
C10 C 0.35497(15) 0.06393(17) 0.10540(10) 0.0296(6) Uani 1 1 d . . . . .
H10A H 0.3363 0.0072 0.0933 0.035 Uiso 1 1 calc R U . . .
C11 C 0.36838(14) 0.07702(16) 0.15601(9) 0.0240(5) Uani 1 1 d . . . . .
H11A H 0.3583 0.0297 0.1788 0.029 Uiso 1 1 calc R U . . .
C12 C 0.39671(13) 0.15977(15) 0.17352(9) 0.0207(5) Uani 1 1 d . . . . .
H12A H 0.4054 0.1691 0.2084 0.025 Uiso 1 1 calc R U . . .
C13 C 0.56112(13) 0.32813(15) 0.15262(8) 0.0194(5) Uani 1 1 d . . . . .
C14 C 0.61882(14) 0.32044(16) 0.19111(9) 0.0228(5) Uani 1 1 d . . . . .
H14A H 0.6034 0.3201 0.2248 0.027 Uiso 1 1 calc R U . . .
C15 C 0.69907(14) 0.31322(18) 0.18018(10) 0.0296(6) Uani 1 1 d . . . . .
H15A H 0.7384 0.3077 0.2065 0.036 Uiso 1 1 calc R U . . .
C16 C 0.72182(15) 0.31400(19) 0.13133(10) 0.0338(6) Uani 1 1 d . . . . .
H16A H 0.7767 0.3087 0.1240 0.041 Uiso 1 1 calc R U . . .
C17 C 0.66509(16) 0.3224(2) 0.09305(11) 0.0476(8) Uani 1 1 d . . . . .
H17A H 0.6810 0.3237 0.0594 0.057 Uiso 1 1 calc R U . . .
C18 C 0.58480(15) 0.3291(2) 0.10348(10) 0.0393(7) Uani 1 1 d . . . . .
H18A H 0.5458 0.3343 0.0770 0.047 Uiso 1 1 calc R U . . .
C19 C 0.34478(14) 0.46275(15) 0.42145(8) 0.0199(5) Uani 1 1 d . . . . .
C20 C 0.27125(15) 0.47920(17) 0.44186(9) 0.0271(5) Uani 1 1 d . . . . .
H20A H 0.2252 0.4473 0.4299 0.033 Uiso 1 1 calc R U . . .
C21 C 0.26479(17) 0.54218(19) 0.47972(10) 0.0345(6) Uani 1 1 d . . . . .
H21A H 0.2144 0.5531 0.4937 0.041 Uiso 1 1 calc R U . . .
C22 C 0.33126(17) 0.58910(17) 0.49724(9) 0.0323(6) Uani 1 1 d . . . . .
H22A H 0.3261 0.6337 0.5223 0.039 Uiso 1 1 calc R U . . .
C23 C 0.40509(16) 0.57138(16) 0.47837(9) 0.0278(6) Uani 1 1 d . . . . .
H23A H 0.4511 0.6026 0.4910 0.033 Uiso 1 1 calc R U . . .
C24 C 0.41202(15) 0.50808(16) 0.44105(9) 0.0241(5) Uani 1 1 d . . . . .
H24A H 0.4631 0.4952 0.4285 0.029 Uiso 1 1 calc R U . . .
C25 C 0.44436(13) 0.32554(14) 0.38448(8) 0.0171(4) Uani 1 1 d . . . . .
C26 C 0.44936(14) 0.27417(15) 0.42827(8) 0.0210(5) Uani 1 1 d . . . . .
H26A H 0.4045 0.2694 0.4488 0.025 Uiso 1 1 calc R U . . .
C27 C 0.52045(14) 0.23011(15) 0.44164(9) 0.0245(5) Uani 1 1 d . . . . .
H27A H 0.5238 0.1945 0.4711 0.029 Uiso 1 1 calc R U . . .
C28 C 0.58625(14) 0.23787(15) 0.41225(9) 0.0255(5) Uani 1 1 d . . . . .
H28A H 0.6346 0.2080 0.4218 0.031 Uiso 1 1 calc R U . . .
C29 C 0.58213(14) 0.28885(15) 0.36905(9) 0.0250(5) Uani 1 1 d . . . . .
H29A H 0.6275 0.2940 0.3490 0.030 Uiso 1 1 calc R U . . .
C30 C 0.51089(13) 0.33273(15) 0.35503(9) 0.0201(5) Uani 1 1 d . . . . .
H30A H 0.5078 0.3676 0.3253 0.024 Uiso 1 1 calc R U . . .
C31 C 0.08670(13) 0.43443(14) 0.19671(8) 0.0159(4) Uani 1 1 d . . . . .
C32 C 0.10397(14) 0.42950(15) 0.14630(8) 0.0212(5) Uani 1 1 d . . . . .
H32A H 0.1579 0.4323 0.1365 0.025 Uiso 1 1 calc R U . . .
C33 C 0.04245(15) 0.42044(16) 0.11035(9) 0.0262(5) Uani 1 1 d . . . . .
H33A H 0.0542 0.4185 0.0760 0.031 Uiso 1 1 calc R U . . .
C34 C -0.03614(14) 0.41430(15) 0.12474(9) 0.0251(5) Uani 1 1 d . . . . .
H34A H -0.0782 0.4086 0.1002 0.030 Uiso 1 1 calc R U . . .
C35 C -0.05331(13) 0.41648(14) 0.17478(9) 0.0205(5) Uani 1 1 d . . . . .
H35A H -0.1070 0.4103 0.1845 0.025 Uiso 1 1 calc R U . . .
C36 C 0.00740(13) 0.42770(14) 0.21092(8) 0.0172(4) Uani 1 1 d . . . . .
H36A H -0.0049 0.4308 0.2452 0.021 Uiso 1 1 calc R U . . .
C37 C 0.14163(13) 0.53879(14) 0.28225(8) 0.0170(4) Uani 1 1 d . . . . .
C38 C 0.12417(13) 0.62315(15) 0.26234(9) 0.0201(5) Uani 1 1 d . . . . .
H38A H 0.1250 0.6320 0.2273 0.024 Uiso 1 1 calc R U . . .
C39 C 0.10551(13) 0.69453(15) 0.29306(9) 0.0216(5) Uani 1 1 d . . . . .
H39A H 0.0939 0.7520 0.2790 0.026 Uiso 1 1 calc R U . A 1
C40 C 0.10380(16) 0.68229(16) 0.34371(10) 0.0302(6) Uani 1 1 d . . . B 1
H40A H 0.0881 0.7304 0.3645 0.036 Uiso 1 1 calc R U . B 1
C41 C 0.12505(19) 0.59943(18) 0.36464(10) 0.0377(7) Uani 1 1 d . . . B 1
H41A H 0.1264 0.5918 0.3998 0.045 Uiso 1 1 calc R U . B 1
C42 C 0.14423(17) 0.52807(17) 0.33386(9) 0.0315(6) Uani 1 1 d . . . B 1
H42A H 0.1592 0.4716 0.3481 0.038 Uiso 1 1 calc R U . B 1
C43 C 0.35356(13) 0.12818(15) 0.35074(9) 0.0212(5) Uani 1 1 d . . . C 1
H43A H 0.3751 0.0670 0.3540 0.032 Uiso 1 1 calc R U . C 1
H43B H 0.3522 0.1561 0.3838 0.032 Uiso 1 1 calc R U . C 1
H43C H 0.3877 0.1639 0.3294 0.032 Uiso 1 1 calc R U . C 1
C44 C 0.21641(14) 0.08369(15) 0.36462(9) 0.0213(5) Uani 1 1 d . . . D 1
H44A H 0.2480 0.0516 0.3911 0.026 Uiso 1 1 calc R U . D 1
H44B H 0.1810 0.0393 0.3473 0.026 Uiso 1 1 calc R U . D 1
C45 C 0.16630(13) 0.15612(15) 0.38793(9) 0.0213(5) Uani 1 1 d . . . D 1
H45A H 0.1239 0.1277 0.4073 0.026 Uiso 1 1 calc R U . D 1
H45B H 0.2004 0.1926 0.4112 0.026 Uiso 1 1 calc R U . D 1
C46 C 0.08960(14) 0.29228(16) 0.37365(9) 0.0250(5) Uani 1 1 d . . . E 1
H46A H 0.0492 0.2691 0.3958 0.038 Uiso 1 1 calc R U . E 1
H46B H 0.0639 0.3315 0.3484 0.038 Uiso 1 1 calc R U . E 1
H46C H 0.1297 0.3268 0.3932 0.038 Uiso 1 1 calc R U . E 1
C47 C 0.06842(14) 0.16612(16) 0.31638(9) 0.0264(5) Uani 1 1 d . . . F 1
H47A H 0.0141 0.1862 0.3246 0.032 Uiso 1 1 calc R U . F 1
H47B H 0.0725 0.1009 0.3237 0.032 Uiso 1 1 calc R U . F 1
C48 C 0.08027(13) 0.18132(16) 0.26115(9) 0.0251(5) Uani 1 1 d . . . F 1
H48A H 0.0481 0.1368 0.2416 0.030 Uiso 1 1 calc R U . F 1
H48B H 0.0608 0.2422 0.2518 0.030 Uiso 1 1 calc R U . F 1
C49 C 0.17564(15) 0.20450(16) 0.19662(9) 0.0262(5) Uani 1 1 d . . . G 1
H49A H 0.1422 0.1682 0.1736 0.039 Uiso 1 1 calc R U . G 1
H49B H 0.2318 0.1983 0.1882 0.039 Uiso 1 1 calc R U . G 1
H49C H 0.1598 0.2679 0.1939 0.039 Uiso 1 1 calc R U . G 1
C50 C 0.19305(15) 0.07757(15) 0.25257(9) 0.0244(5) Uani 1 1 d . . . H 1
H50A H 0.1984 0.0520 0.2188 0.029 Uiso 1 1 calc R U . H 1
H50B H 0.1530 0.0414 0.2700 0.029 Uiso 1 1 calc R U . H 1
C51 C 0.27275(14) 0.07240(15) 0.28106(8) 0.0217(5) Uani 1 1 d . . . H 1
H51A H 0.2854 0.0086 0.2887 0.026 Uiso 1 1 calc R U . H 1
H51B H 0.3152 0.0963 0.2600 0.026 Uiso 1 1 calc R U . H 1
S1 S 0.28078(4) 0.41407(4) 0.01208(2) 0.02888(15) Uani 1 1 d . . . I 1
O5 O 0.29827(10) 0.32787(12) -0.00907(7) 0.0319(4) Uani 1 1 d . . . I 1
O6 O 0.27803(10) 0.41699(13) 0.06589(6) 0.0328(4) Uani 1 1 d . . . I 1
O7 O 0.21853(13) 0.46404(15) -0.01418(7) 0.0513(6) Uani 1 1 d . . . I 1
C52 C 0.3714(2) 0.47788(19) -0.00001(10) 0.0411(7) Uani 1 1 d . . . I 1
F1 F 0.38513(12) 0.48180(13) -0.04875(6) 0.0570(5) Uani 1 1 d . . . I 1
F2 F 0.43561(10) 0.43956(13) 0.02270(6) 0.0479(4) Uani 1 1 d . . . I 1
F3 F 0.36687(15) 0.56208(12) 0.01691(7) 0.0674(6) Uani 1 1 d . . . I 1
S2 S 0.20219(4) 0.84776(4) 0.18855(2) 0.02122(13) Uani 1 1 d . . . J 1
O8 O 0.21213(10) 0.75308(11) 0.17867(6) 0.0276(4) Uani 1 1 d . . . J 1
O9 O 0.13880(11) 0.87007(12) 0.22126(7) 0.0356(4) Uani 1 1 d . . . J 1
O10 O 0.27561(10) 0.89633(11) 0.19839(6) 0.0297(4) Uani 1 1 d . . . J 1
C53 C 0.16605(15) 0.89399(16) 0.12880(9) 0.0275(5) Uani 1 1 d . . . J 1
F4 F 0.21695(9) 0.87748(10) 0.09257(5) 0.0358(4) Uani 1 1 d . . . J 1
F5 F 0.09551(9) 0.85975(11) 0.11406(6) 0.0431(4) Uani 1 1 d . . . J 1
F6 F 0.15767(10) 0.98369(10) 0.13139(6) 0.0426(4) Uani 1 1 d . . . J 1
C54 C 0.12814(17) 0.63384(18) 0.02349(10) 0.0341(6) Uani 1 1 d . . . K 1
H54A H 0.1509 0.5756 0.0118 0.041 Uiso 1 1 calc R U . K 1
Cl1 Cl 0.02235(4) 0.62486(6) 0.02319(3) 0.04572(18) Uani 1 1 d . . . K 1
Cl2 Cl 0.16555(5) 0.65609(5) 0.08404(3) 0.04300(18) Uani 1 1 d . . . K 1
Cl3 Cl 0.15597(5) 0.72114(6) -0.01733(3) 0.04529(18) Uani 1 1 d . . . K 1


_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
Mn1 O1 1.7934(16) . ?
Mn1 N4 2.0072(18) . ?
Mn1 N3 2.0093(18) . ?
Mn1 O2 2.0331(15) . ?
Mn1 N1 2.2883(18) . ?
Mn1 Fe1 3.2057(4) . ?
Fe1 O1 1.7946(15) . ?
Fe1 O4 2.0000(14) . ?
Fe1 O3 2.0601(15) . ?
Fe1 N6 2.2113(18) . ?
Fe1 N5 2.2123(18) . ?
Fe1 N7 2.2336(19) . ?
P1 O2 1.5130(16) . ?
P1 N2 1.6231(19) . ?
P1 C13 1.793(2) . ?
P1 C7 1.794(2) . ?
P2 O3 1.5283(15) . ?
P2 N3 1.6183(18) . ?
P2 C19 1.809(2) . ?
P2 C25 1.814(2) . ?
P3 O4 1.5171(15) . ?
P3 N4 1.6138(18) . ?
P3 C37 1.809(2) . ?
P3 C31 1.811(2) . ?
N1 C1 1.487(3) . ?
N1 C3 1.493(3) . ?
N1 C5 1.497(3) . ?
N2 C2 1.468(3) . ?
N3 C4 1.476(3) . ?
N4 C6 1.482(3) . ?
N5 C43 1.479(3) . ?
N5 C51 1.481(3) . ?
N5 C44 1.499(3) . ?
N6 C46 1.481(3) . ?
N6 C45 1.495(3) . ?
N6 C47 1.503(3) . ?
N7 C48 1.482(3) . ?
N7 C49 1.482(3) . ?
N7 C50 1.492(3) . ?
C1 C2 1.526(3) . ?
C3 C4 1.513(3) . ?
C5 C6 1.513(3) . ?
C7 C12 1.386(3) . ?
C7 C8 1.397(3) . ?
C8 C9 1.386(4) . ?
C9 C10 1.384(4) . ?
C10 C11 1.381(3) . ?
C11 C12 1.392(3) . ?
C13 C18 1.390(3) . ?
C13 C14 1.391(3) . ?
C14 C15 1.390(3) . ?
C15 C16 1.378(4) . ?
C16 C17 1.378(4) . ?
C17 C18 1.387(4) . ?
C19 C20 1.388(3) . ?
C19 C24 1.397(3) . ?
C20 C21 1.387(3) . ?
C21 C22 1.380(4) . ?
C22 C23 1.378(4) . ?
C23 C24 1.381(3) . ?
C25 C30 1.394(3) . ?
C25 C26 1.400(3) . ?
C26 C27 1.393(3) . ?
C27 C28 1.383(3) . ?
C28 C29 1.383(3) . ?
C29 C30 1.398(3) . ?
C31 C32 1.395(3) . ?
C31 C36 1.399(3) . ?
C32 C33 1.391(3) . ?
C33 C34 1.388(3) . ?
C34 C35 1.383(3) . ?
C35 C36 1.387(3) . ?
C37 C38 1.388(3) . ?
C37 C42 1.392(3) . ?
C38 C39 1.385(3) . ?
C39 C40 1.372(3) . ?
C40 C41 1.393(4) . ?
C41 C42 1.388(4) . ?
C44 C45 1.513(3) . ?
C47 C48 1.519(3) . ?
C50 C51 1.514(3) . ?
S1 O5 1.4341(18) . ?
S1 O7 1.4409(19) . ?
S1 O6 1.4461(18) . ?
S1 C52 1.828(3) . ?
C52 F3 1.333(3) . ?
C52 F1 1.337(3) . ?
C52 F2 1.342(3) . ?
S2 O9 1.4406(17) . ?
S2 O10 1.4406(18) . ?
S2 O8 1.4408(17) . ?
S2 C53 1.825(3) . ?
C53 F5 1.332(3) . ?
C53 F4 1.339(3) . ?
C53 F6 1.341(3) . ?
C54 Cl2 1.750(3) . ?
C54 Cl3 1.770(3) . ?
C54 Cl1 1.776(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
O1 Mn1 N4 101.33(7) . . ?
O1 Mn1 N3 99.01(7) . . ?
N4 Mn1 N3 107.64(7) . . ?
O1 Mn1 O2 91.23(6) . . ?
N4 Mn1 O2 133.29(7) . . ?
N3 Mn1 O2 114.56(7) . . ?
O1 Mn1 N1 178.25(7) . . ?
N4 Mn1 N1 79.49(7) . . ?
N3 Mn1 N1 82.18(7) . . ?
O2 Mn1 N1 87.09(6) . . ?
O1 Mn1 Fe1 26.70(5) . . ?
N4 Mn1 Fe1 85.83(5) . . ?
N3 Mn1 Fe1 83.21(5) . . ?
O2 Mn1 Fe1 117.45(4) . . ?
N1 Mn1 Fe1 155.04(5) . . ?
O1 Fe1 O4 96.22(6) . . ?
O1 Fe1 O3 93.41(6) . . ?
O4 Fe1 O3 98.29(6) . . ?
O1 Fe1 N6 174.11(7) . . ?
O4 Fe1 N6 87.53(6) . . ?
O3 Fe1 N6 90.53(6) . . ?
O1 Fe1 N5 96.05(7) . . ?
O4 Fe1 N5 161.93(6) . . ?
O3 Fe1 N5 94.17(6) . . ?
N6 Fe1 N5 79.29(7) . . ?
O1 Fe1 N7 95.75(7) . . ?
O4 Fe1 N7 86.77(6) . . ?
O3 Fe1 N7 169.01(6) . . ?
N6 Fe1 N7 79.89(7) . . ?
N5 Fe1 N7 78.84(7) . . ?
O1 Fe1 Mn1 26.68(5) . . ?
O4 Fe1 Mn1 75.19(4) . . ?
O3 Fe1 Mn1 80.50(4) . . ?
N6 Fe1 Mn1 159.02(5) . . ?
N5 Fe1 Mn1 120.02(5) . . ?
N7 Fe1 Mn1 110.32(5) . . ?
O2 P1 N2 112.86(9) . . ?
O2 P1 C13 107.55(10) . . ?
N2 P1 C13 109.83(10) . . ?
O2 P1 C7 112.91(10) . . ?
N2 P1 C7 105.43(10) . . ?
C13 P1 C7 108.16(10) . . ?
O3 P2 N3 114.29(9) . . ?
O3 P2 C19 109.66(9) . . ?
N3 P2 C19 109.85(10) . . ?
O3 P2 C25 110.63(9) . . ?
N3 P2 C25 108.86(10) . . ?
C19 P2 C25 102.94(10) . . ?
O4 P3 N4 112.36(9) . . ?
O4 P3 C37 105.82(9) . . ?
N4 P3 C37 113.66(10) . . ?
O4 P3 C31 109.39(9) . . ?
N4 P3 C31 109.41(10) . . ?
C37 P3 C31 105.92(10) . . ?
Mn1 O1 Fe1 126.62(8) . . ?
P1 O2 Mn1 120.50(9) . . ?
P2 O3 Fe1 128.91(9) . . ?
P3 O4 Fe1 139.46(9) . . ?
C1 N1 C3 106.86(16) . . ?
C1 N1 C5 110.69(16) . . ?
C3 N1 C5 109.79(17) . . ?
C1 N1 Mn1 120.08(13) . . ?
C3 N1 Mn1 101.87(12) . . ?
C5 N1 Mn1 106.97(12) . . ?
C2 N2 P1 123.24(16) . . ?
C4 N3 P2 122.95(15) . . ?
C4 N3 Mn1 113.61(14) . . ?
P2 N3 Mn1 123.08(10) . . ?
C6 N4 P3 117.93(14) . . ?
C6 N4 Mn1 115.25(13) . . ?
P3 N4 Mn1 121.51(10) . . ?
C43 N5 C51 109.15(17) . . ?
C43 N5 C44 109.45(17) . . ?
C51 N5 C44 111.91(17) . . ?
C43 N5 Fe1 111.00(13) . . ?
C51 N5 Fe1 104.03(13) . . ?
C44 N5 Fe1 111.20(13) . . ?
C46 N6 C45 108.63(18) . . ?
C46 N6 C47 109.63(18) . . ?
C45 N6 C47 111.63(17) . . ?
C46 N6 Fe1 112.34(13) . . ?
C45 N6 Fe1 104.08(12) . . ?
C47 N6 Fe1 110.43(14) . . ?
C48 N7 C49 109.65(18) . . ?
C48 N7 C50 111.22(18) . . ?
C49 N7 C50 108.84(18) . . ?
C48 N7 Fe1 104.22(14) . . ?
C49 N7 Fe1 112.03(14) . . ?
C50 N7 Fe1 110.85(13) . . ?
N1 C1 C2 116.44(17) . . ?
N2 C2 C1 113.76(18) . . ?
N1 C3 C4 112.14(18) . . ?
N3 C4 C3 108.31(18) . . ?
N1 C5 C6 109.58(17) . . ?
N4 C6 C5 108.83(17) . . ?
C12 C7 C8 119.7(2) . . ?
C12 C7 P1 117.83(17) . . ?
C8 C7 P1 122.34(18) . . ?
C9 C8 C7 119.5(2) . . ?
C10 C9 C8 120.4(2) . . ?
C11 C10 C9 120.2(2) . . ?
C10 C11 C12 119.8(2) . . ?
C7 C12 C11 120.3(2) . . ?
C18 C13 C14 119.3(2) . . ?
C18 C13 P1 119.45(18) . . ?
C14 C13 P1 121.16(17) . . ?
C15 C14 C13 120.0(2) . . ?
C16 C15 C14 120.2(2) . . ?
C17 C16 C15 120.1(2) . . ?
C16 C17 C18 120.1(3) . . ?
C17 C18 C13 120.2(2) . . ?
C20 C19 C24 118.8(2) . . ?
C20 C19 P2 120.92(18) . . ?
C24 C19 P2 120.26(18) . . ?
C21 C20 C19 120.1(2) . . ?
C22 C21 C20 120.3(2) . . ?
C23 C22 C21 120.1(2) . . ?
C22 C23 C24 119.8(2) . . ?
C23 C24 C19 120.8(2) . . ?
C30 C25 C26 119.6(2) . . ?
C30 C25 P2 120.84(17) . . ?
C26 C25 P2 119.50(17) . . ?
C27 C26 C25 119.7(2) . . ?
C28 C27 C26 120.4(2) . . ?
C29 C28 C27 120.5(2) . . ?
C28 C29 C30 119.7(2) . . ?
C25 C30 C29 120.3(2) . . ?
C32 C31 C36 119.6(2) . . ?
C32 C31 P3 121.26(17) . . ?
C36 C31 P3 119.02(17) . . ?
C33 C32 C31 120.1(2) . . ?
C34 C33 C32 119.9(2) . . ?
C35 C34 C33 120.1(2) . . ?
C34 C35 C36 120.4(2) . . ?
C35 C36 C31 119.7(2) . . ?
C38 C37 C42 118.9(2) . . ?
C38 C37 P3 123.35(17) . . ?
C42 C37 P3 117.67(17) . . ?
C39 C38 C37 120.7(2) . . ?
C40 C39 C38 120.1(2) . . ?
C39 C40 C41 120.1(2) . . ?
C42 C41 C40 119.7(2) . . ?
C41 C42 C37 120.3(2) . . ?
N5 C44 C45 110.37(18) . . ?
N6 C45 C44 110.87(18) . . ?
N6 C47 C48 112.37(18) . . ?
N7 C48 C47 111.97(18) . . ?
N7 C50 C51 110.59(18) . . ?
N5 C51 C50 111.40(18) . . ?
O5 S1 O7 114.87(11) . . ?
O5 S1 O6 115.85(11) . . ?
O7 S1 O6 114.99(12) . . ?
O5 S1 C52 102.05(12) . . ?
O7 S1 C52 103.68(15) . . ?
O6 S1 C52 102.67(11) . . ?
F3 C52 F1 107.8(2) . . ?
F3 C52 F2 107.3(2) . . ?
F1 C52 F2 107.3(3) . . ?
F3 C52 S1 111.5(2) . . ?
F1 C52 S1 111.74(19) . . ?
F2 C52 S1 110.86(19) . . ?
O9 S2 O10 114.61(11) . . ?
O9 S2 O8 115.40(11) . . ?
O10 S2 O8 114.71(11) . . ?
O9 S2 C53 102.75(11) . . ?
O10 S2 C53 103.01(11) . . ?
O8 S2 C53 104.01(11) . . ?
F5 C53 F4 107.2(2) . . ?
F5 C53 F6 107.5(2) . . ?
F4 C53 F6 106.9(2) . . ?
F5 C53 S2 112.21(17) . . ?
F4 C53 S2 111.67(17) . . ?
F6 C53 S2 111.09(17) . . ?
Cl2 C54 Cl3 110.03(15) . . ?
Cl2 C54 Cl1 109.90(15) . . ?
Cl3 C54 Cl1 109.75(14) . . ?

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
N2 H2 O6 0.82(3) 2.07(3) 2.859(3) 160(3) .

_refine_diff_density_max         0.675
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.065



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane, chloroform'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
