#------------------------------------------------------------------------------
#$Date: 2024-03-04 21:58:49 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290113 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/05/1570597.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1570597
loop_
_publ_author_name
'Lee, Justin L.'
'Biswas, Saborni'
'Ziller, Joseph W.'
'Bominaar, Emile L.'
'Hendrich, Michael P.'
'Borovik, A. S.'
_publ_section_title
;
 Accessing a synthetic FeIIIMnIV core to model
 biological heterobimetallic active sites.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              2817
_journal_page_last               2826
_journal_paper_doi               10.1039/d3sc04900k
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C52 H64 F3 Fe Mn N7 O7 P3 S'
_chemical_formula_weight         1191.86
_chemical_name_systematic        '[(TMTACN)Fe(II)-(OH)-Mn(III)poat]OTf'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-08-10 deposited with the CCDC.	2023-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.8210(10)
_cell_angle_beta                 90.3550(9)
_cell_angle_gamma                98.1446(9)
_cell_formula_units_Z            4
_cell_length_a                   14.8784(8)
_cell_length_b                   17.2401(9)
_cell_length_c                   21.4396(11)
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.23
_cell_volume                     5443.2(5)
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_unetI/netI     0.0866
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            71737
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         1.514
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       plate
_exptl_crystal_F_000             2480
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Hexane, methylene chloride'
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.098
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1369
_refine_ls_number_reflns         24005
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0338P)²+1.1325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0978
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16338
_reflns_number_total             24005
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc04900k2.cif
_cod_data_source_block           asb628
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not_measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1570597--1570599.cif.
;
_cod_database_code               1570597
_shelx_shelxl_version_number     2014/7
_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. 
;
_shelx_estimated_absorpt_t_min   0.897
_shelx_estimated_absorpt_t_max   0.935
_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 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
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'
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_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_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) .
