#------------------------------------------------------------------------------
#$Date: 2024-03-04 21:58:49 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290113 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/05/1570599.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_1570599
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            'C54 H65 Cl3 F6 Fe Mn N7 O10 P3 S2'
_chemical_formula_weight         1460.30
_chemical_name_systematic        '[(TMTACN)Fe(III)-(O)-Mn(III)poat](OTf)2'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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
_cell_angle_beta                 92.1641(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.7414(9)
_cell_length_b                   14.8414(8)
_cell_length_c                   26.8159(15)
_cell_measurement_reflns_used    9764
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.70
_cell_measurement_theta_min      2.35
_cell_volume                     6658.1(6)
_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  0.0398
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            83071
_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         26.022
_diffrn_reflns_theta_min         1.520
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       prism
_exptl_crystal_F_000             3004
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Hexane, chloroform'
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.279
_exptl_crystal_size_min          0.206
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     791
_refine_ls_number_reflns         13112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0411P)²+6.3204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0914
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10852
_reflns_number_total             13112
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc04900k2.cif
_cod_data_source_block           asb655
_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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1570599
_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   0.820
_shelx_estimated_absorpt_t_max   0.863
_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 
;
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'
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
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'
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_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_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) .
