#------------------------------------------------------------------------------
#$Date: 2025-07-05 13:10:14 +0300 (Sat, 05 Jul 2025) $
#$Revision: 300370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/44/1564428.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1564428
loop_
_publ_author_name
'Harakas, George N.'
'Whittlesey, Bruce R.'
_publ_section_title
;
 Poly[octacarbonylheptakis(tetrahydrofuran)diironmanganesedisodium(2
 Mn---Fe)]
;
_journal_coeditor_code           TK4070
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x210845
_journal_paper_doi               10.1107/S2414314621008452
_journal_volume                  6
_journal_year                    2021
_chemical_formula_iupac          '[Fe2 Mn Na2 (C4 H8 O)7 (C O)8]'
_chemical_formula_moiety         'C36 H56 Fe2 Mn Na2 O15'
_chemical_formula_sum            'C36 H56 Fe2 Mn Na2 O15'
_chemical_formula_weight         933.36
_chemical_name_common            Na2Mn(THF)7[Fe2(CO)8]
_chemical_name_systematic
'Poly[octacarbonylheptakis(tetrahydrofuran)diironmanganesedisodium(2 Mn---Fe)]'
_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   geom
_cell_angle_alpha                95.154(5)
_cell_angle_beta                 92.640(5)
_cell_angle_gamma                99.414(5)
_cell_formula_units_Z            2
_cell_length_a                   9.3839(11)
_cell_length_b                   9.9442(11)
_cell_length_c                   24.348(3)
_cell_measurement_reflns_used    9427
_cell_measurement_temperature    228.(2)
_cell_measurement_theta_max      29.7294
_cell_measurement_theta_min      2.7682
_cell_volume                     2228.1(5)
_computing_cell_refinement
;
SAINT (Bruker, 2019)
;
_computing_data_collection
;
APEX3 (Bruker, 2019)
;
_computing_data_reduction
;
SAINT (Bruker, 2019)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
shelXle (Hübschle et al.,  2011)
;
_computing_structure_refinement
;
SHELXL2018/2 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      228.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Quest Eco, Photon PII 7'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            154320
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         29.89
_diffrn_reflns_theta_min         2.33
_diffrn_source_current           5.0
_diffrn_source_power             0.10
_diffrn_source_voltage           20
_exptl_absorpt_coefficient_mu    1.002
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             966
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.310
_refine_diff_density_max         0.885
_refine_diff_density_min         -1.775
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         12761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0897
_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)+(0.0431P)²+11.8029P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2031
_refine_ls_wR_factor_ref         0.2169
_reflns_number_gt                10027
_reflns_number_total             12761
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            tk4070sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2228.1(4)
_cod_database_code               1564428
_cod_database_fobs_code          1564428
#BEGIN Tags that were not found in dictionaries:
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1 0.48239(8) 0.26076(7) 0.18023(3) 0.03809(18) Uani d 1 . .
Fe Fe2 0.79486(7) 0.55567(7) 0.32428(3) 0.03322(16) Uani d 1 . .
Mn Mn1 0.71446(8) 0.35449(7) 0.24588(3) 0.03290(16) Uani d 1 . .
Na Na1 0.2691(2) 0.3843(3) 0.36059(10) 0.0526(6) Uani d 1 . .
Na Na2 0.6115(3) 0.7720(2) 0.16011(9) 0.0469(5) Uani d 1 . .
O O1 0.7818(6) 0.7222(5) 0.23192(19) 0.0660(12) Uani d 1 . .
O O2 0.8840(8) 0.7683(5) 0.4142(2) 0.0891(19) Uani d 1 . .
O O3 0.5154(5) 0.4355(7) 0.3595(2) 0.0789(16) Uani d 1 . .
O O4 1.0325(4) 0.4044(5) 0.33895(19) 0.0599(11) Uani d 1 . .
O O5 0.5983(7) 0.5281(5) 0.1459(2) 0.0813(17) Uani d 1 . .
O O6 0.6271(5) 0.0226(4) 0.17057(19) 0.0570(11) Uani d 1 . .
O O7 0.3016(6) 0.2677(6) 0.2747(2) 0.0799(16) Uani d 1 . .
O O8 0.2773(8) 0.1757(8) 0.0860(3) 0.121(3) Uani d 1 . .
O O9 0.7649(4) 0.1760(4) 0.28376(16) 0.0454(8) Uani d 1 . .
O O10 0.8976(5) 0.3564(5) 0.19223(17) 0.0568(10) Uani d 1 . .
O O11 0.2429(7) 0.1979(6) 0.4098(2) 0.0818(16) Uani d 1 . .
O O12 0.2849(6) 0.5508(7) 0.4348(3) 0.095(2) Uani d 1 . .
O O13 0.4276(6) 0.7701(6) 0.2220(2) 0.0802(16) Uani d 1 . .
O O14 0.4509(7) 0.7502(5) 0.0810(2) 0.0772(15) Uani d 1 . .
O O15 0.8067(8) 0.8112(8) 0.1062(3) 0.103(2) Uani d 1 . .
C C1 0.7869(6) 0.6505(6) 0.2674(2) 0.0420(11) Uani d 1 . .
C C2 0.8491(8) 0.6852(6) 0.3783(2) 0.0539(15) Uani d 1 . .
C C3 0.6276(6) 0.4794(7) 0.3437(2) 0.0492(13) Uani d 1 . .
C C4 0.9358(5) 0.4632(5) 0.3307(2) 0.0383(10) Uani d 1 . .
C C5 0.5563(7) 0.4215(6) 0.1616(2) 0.0520(14) Uani d 1 . .
C C6 0.5742(6) 0.1216(5) 0.1755(2) 0.0399(10) Uani d 1 . .
C C7 0.3776(7) 0.2664(7) 0.2378(2) 0.0527(14) Uani d 1 . .
C C8 0.3572(7) 0.2088(7) 0.1237(3) 0.0628(17) Uani d 1 . .
C C9 0.8819(7) 0.0999(6) 0.2771(3) 0.0598(16) Uani d 1 . .
H H9A 0.973803 0.161725 0.275033 0.072 Uiso calc 1 . .
H H9B 0.864289 0.036212 0.243395 0.072 Uiso calc 1 . .
C C10 0.8842(10) 0.0245(8) 0.3269(4) 0.086(3) Uani d 1 . .
H H10A 0.94729 0.078928 0.356835 0.103 Uiso calc 1 . .
H H10B 0.918117 -0.062826 0.318562 0.103 Uiso calc 1 . .
C C11 0.7309(13) 0.0016(10) 0.3420(4) 0.106(3) Uani d 1 . .
H H11A 0.678883 -0.085972 0.324062 0.127 Uiso calc 1 . .
H H11B 0.725456 0.001604 0.382053 0.127 Uiso calc 1 . .
C C12 0.6697(9) 0.1166(9) 0.3220(4) 0.079(2) Uani d 1 . .
H H12A 0.573156 0.08388 0.304011 0.095 Uiso calc 1 . .
H H12B 0.661356 0.184459 0.352987 0.095 Uiso calc 1 . .
C C13 1.0337(9) 0.4396(13) 0.2019(3) 0.111(4) Uani d 1 . .
H H13A 1.095579 0.396952 0.226162 0.133 Uiso calc 1 . .
H H13B 1.023152 0.528918 0.220231 0.133 Uiso calc 1 . .
C C14 1.0999(10) 0.4576(12) 0.1496(4) 0.096(3) Uani d 1 . .
H H14A 1.110652 0.553584 0.141814 0.115 Uiso calc 1 . .
H H14B 1.195631 0.430306 0.150653 0.115 Uiso calc 1 . .
C C15 1.0039(12) 0.3712(15) 0.1082(4) 0.129(5) Uani d 1 . .
H H15A 1.056239 0.308318 0.087191 0.155 Uiso calc 1 . .
H H15B 0.962303 0.426854 0.082469 0.155 Uiso calc 1 . .
C C16 0.8913(12) 0.2957(12) 0.1373(4) 0.129(5) Uani d 1 . .
H H16A 0.796391 0.297377 0.119036 0.155 Uiso calc 1 . .
H H16B 0.904888 0.199993 0.137059 0.155 Uiso calc 1 . .
C C17 0.1889(12) 0.1797(12) 0.4620(4) 0.103(3) Uani d 1 . .
H H17A 0.084358 0.179603 0.460333 0.124 Uiso calc 1 . .
H H17B 0.235543 0.25449 0.489131 0.124 Uiso calc 1 . .
C C18 0.2193(18) 0.0494(12) 0.4780(5) 0.140(5) Uani d 1 . .
H H18A 0.290831 0.063918 0.509484 0.168 Uiso calc 1 . .
H H18B 0.130854 -0.007246 0.488238 0.168 Uiso calc 1 . .
C C19 0.274(2) -0.0141(13) 0.4315(6) 0.178(8) Uani d 1 . .
H H19A 0.368185 -0.038239 0.441643 0.214 Uiso calc 1 . .
H H19B 0.207838 -0.098531 0.41783 0.214 Uiso calc 1 . .
C C20 0.2889(13) 0.0753(10) 0.3900(4) 0.104(3) Uani d 1 . .
H H20A 0.22986 0.033685 0.356656 0.125 Uiso calc 1 . .
H H20B 0.390167 0.094416 0.380624 0.125 Uiso calc 1 . .
C C21 0.1654(10) 0.5705(13) 0.4651(4) 0.114(4) Uani d 1 . .
H H21A 0.108313 0.481587 0.470617 0.137 Uiso calc 1 . .
H H21B 0.103597 0.621606 0.444536 0.137 Uiso calc 1 . .
C C22 0.2130(12) 0.6441(13) 0.5170(4) 0.114(4) Uani d 1 . .
H H22A 0.19841 0.583595 0.546576 0.137 Uiso calc 1 . .
H H22B 0.158879 0.719473 0.524342 0.137 Uiso calc 1 . .
C C23 0.3688(11) 0.6981(10) 0.5141(4) 0.090(3) Uani d 1 . .
H H23A 0.42569 0.671067 0.544781 0.108 Uiso calc 1 . .
H H23B 0.385726 0.798283 0.515469 0.108 Uiso calc 1 . .
C C24 0.4078(10) 0.6345(10) 0.4593(4) 0.088(3) Uani d 1 . .
H H24A 0.442022 0.706119 0.435602 0.105 Uiso calc 1 . .
H H24B 0.485049 0.580785 0.465058 0.105 Uiso calc 1 . .
C C25 0.3947(9) 0.6781(9) 0.2624(3) 0.076(2) Uani d 1 . .
H H25A 0.482244 0.670929 0.284741 0.091 Uiso calc 1 . .
H H25B 0.352261 0.586772 0.244962 0.091 Uiso calc 1 . .
C C26 0.2899(12) 0.7358(13) 0.2970(4) 0.108(3) Uani d 1 . .
H H26A 0.339321 0.793617 0.329264 0.129 Uiso calc 1 . .
H H26B 0.219405 0.662848 0.309665 0.129 Uiso calc 1 . .
C C27 0.2170(10) 0.8196(11) 0.2590(4) 0.094(3) Uani d 1 . .
H H27A 0.121279 0.770332 0.245063 0.113 Uiso calc 1 . .
H H27B 0.205903 0.90761 0.278391 0.113 Uiso calc 1 . .
C C28 0.3118(9) 0.8401(11) 0.2142(5) 0.104(4) Uani d 1 . .
H H28A 0.258339 0.805669 0.178838 0.125 Uiso calc 1 . .
H H28B 0.347993 0.938086 0.213421 0.125 Uiso calc 1 . .
C C29 0.3942(12) 0.6280(9) 0.0499(4) 0.097(3) Uani d 1 . .
H H29A 0.313456 0.579395 0.068406 0.116 Uiso calc 1 . .
H H29B 0.468602 0.569649 0.046549 0.116 Uiso calc 1 . .
C C30 0.3450(16) 0.6546(11) -0.0033(4) 0.129(5) Uani d 1 . .
H H30A 0.243118 0.613051 -0.010931 0.155 Uiso calc 1 . .
H H30B 0.401758 0.615319 -0.031526 0.155 Uiso calc 1 . .
C C31 0.3622(11) 0.8036(10) -0.0046(3) 0.089(3) Uani d 1 . .
H H31A 0.267887 0.833208 -0.00809 0.107 Uiso calc 1 . .
H H31B 0.419165 0.833161 -0.035416 0.107 Uiso calc 1 . .
C C32 0.4391(13) 0.8591(9) 0.0489(4) 0.108(4) Uani d 1 . .
H H32A 0.535733 0.907845 0.042802 0.13 Uiso calc 1 . .
H H32B 0.385772 0.923916 0.068191 0.13 Uiso calc 1 . .
C C33 0.947(3) 0.872(4) 0.1287(10) 0.118(10) Uani d 0.5 . .
C C34 1.020(5) 0.819(9) 0.094(4) 0.31(4) Uani d 0.5 . .
C C33A 0.876(5) 0.924(3) 0.085(2) 0.184(19) Uani d 0.5 . .
C C35 0.963(3) 0.752(3) 0.0441(12) 0.111(8) Uani d 0.5 . .
C C34A 1.037(4) 0.884(5) 0.0834(15) 0.20(3) Uani d 0.5 . .
C C36 0.849(6) 0.705(3) 0.080(3) 0.27(3) Uani d 0.5 . .
C C35A 0.952(3) 0.862(4) 0.0364(10) 0.111(8) Uani d 0.5 . .
C C36A 0.826(3) 0.782(5) 0.0497(8) 0.167(18) Uani d 0.5 . .
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'
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'
Na Na 0.0362 0.0249 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6 Fe1 C5 . . 122.8(3) ?
C6 Fe1 C8 . . 98.7(3) ?
C5 Fe1 C8 . . 98.5(3) ?
C6 Fe1 C7 . . 113.2(3) ?
C5 Fe1 C7 . . 114.0(3) ?
C8 Fe1 C7 . . 104.9(3) ?
C6 Fe1 Mn1 . . 78.41(16) ?
C5 Fe1 Mn1 . . 72.21(18) ?
C8 Fe1 Mn1 . . 165.8(3) ?
C7 Fe1 Mn1 . . 88.9(2) ?
C3 Fe2 C4 . . 116.5(3) ?
C3 Fe2 C1 . . 114.4(3) ?
C4 Fe2 C1 . . 118.3(2) ?
C3 Fe2 C2 . . 102.2(3) ?
C4 Fe2 C2 . . 99.4(3) ?
C1 Fe2 C2 . . 101.7(3) ?
C3 Fe2 Mn1 . . 77.0(2) ?
C4 Fe2 Mn1 . . 79.23(16) ?
C1 Fe2 Mn1 . . 80.45(17) ?
C2 Fe2 Mn1 . . 177.86(19) ?
O9 Mn1 O10 . . 92.17(16) ?
O9 Mn1 Fe2 . . 103.15(11) ?
O10 Mn1 Fe2 . . 106.01(12) ?
O9 Mn1 Fe1 . . 104.77(11) ?
O10 Mn1 Fe1 . . 105.15(12) ?
Fe2 Mn1 Fe1 . . 136.81(3) ?
O11 Na1 O3 . . 101.2(2) ?
O11 Na1 O4 . 1_455 102.2(2) ?
O3 Na1 O4 . 1_455 156.5(2) ?
O11 Na1 O12 . . 97.5(3) ?
O3 Na1 O12 . . 87.6(2) ?
O4 Na1 O12 1_455 . 91.3(2) ?
O11 Na1 O7 . . 96.9(2) ?
O3 Na1 O7 . . 80.4(2) ?
O4 Na1 O7 1_455 . 94.89(19) ?
O12 Na1 O7 . . 162.8(3) ?
O15 Na2 O13 . . 170.2(3) ?
O15 Na2 O14 . . 90.4(3) ?
O13 Na2 O14 . . 94.0(2) ?
O15 Na2 O5 . . 92.4(3) ?
O13 Na2 O5 . . 96.5(2) ?
O14 Na2 O5 . . 86.82(18) ?
O15 Na2 O1 . . 86.8(2) ?
O13 Na2 O1 . . 91.5(2) ?
O14 Na2 O1 . . 162.5(2) ?
O5 Na2 O1 . . 76.04(17) ?
O15 Na2 O6 . 1_565 85.7(2) ?
O13 Na2 O6 . 1_565 85.38(19) ?
O14 Na2 O6 . 1_565 91.60(17) ?
O5 Na2 O6 . 1_565 177.6(2) ?
O1 Na2 O6 . 1_565 105.41(17) ?
C1 O1 Na2 . . 140.3(4) ?
C3 O3 Na1 . . 158.0(5) ?
C4 O4 Na1 . 1_655 155.7(4) ?
C5 O5 Na2 . . 146.8(5) ?
C6 O6 Na2 . 1_545 151.9(4) ?
C7 O7 Na1 . . 143.9(5) ?
C12 O9 C9 . . 109.7(5) ?
C12 O9 Mn1 . . 118.7(4) ?
C9 O9 Mn1 . . 131.6(4) ?
C13 O10 C16 . . 106.6(6) ?
C13 O10 Mn1 . . 126.2(4) ?
C16 O10 Mn1 . . 126.2(5) ?
C17 O11 C20 . . 107.7(7) ?
C17 O11 Na1 . . 130.8(6) ?
C20 O11 Na1 . . 121.4(5) ?
C24 O12 C21 . . 109.6(7) ?
C24 O12 Na1 . . 127.9(5) ?
C21 O12 Na1 . . 122.3(5) ?
C28 O13 C25 . . 109.1(6) ?
C28 O13 Na2 . . 122.1(5) ?
C25 O13 Na2 . . 127.1(4) ?
C29 O14 C32 . . 108.7(6) ?
C29 O14 Na2 . . 125.1(5) ?
C32 O14 Na2 . . 123.0(5) ?
C36 O15 C33A . . 106.7(18) ?
C36 O15 C36A . . 50.(3) ?
C33A O15 C36A . . 69.(2) ?
C36 O15 C33 . . 95.(3) ?
C33A O15 C33 . . 61.(2) ?
C36A O15 C33 . . 103.9(14) ?
C36 O15 Na2 . . 118.1(13) ?
C33A O15 Na2 . . 133.7(12) ?
C36A O15 Na2 . . 133.8(12) ?
C33 O15 Na2 . . 122.2(10) ?
O1 C1 Fe2 . . 175.2(5) ?
O2 C2 Fe2 . . 178.9(6) ?
O3 C3 Fe2 . . 175.4(6) ?
O4 C4 Fe2 . . 175.3(5) ?
O5 C5 Fe1 . . 175.1(5) ?
O6 C6 Fe1 . . 175.2(5) ?
O7 C7 Fe1 . . 176.7(6) ?
O8 C8 Fe1 . . 178.7(9) ?
O9 C9 C10 . . 104.7(6) ?
C9 C10 C11 . . 104.1(6) ?
C12 C11 C10 . . 105.0(7) ?
O9 C12 C11 . . 107.2(7) ?
O10 C13 C14 . . 109.5(7) ?
C15 C14 C13 . . 106.0(8) ?
C14 C15 C16 . . 106.5(8) ?
O10 C16 C15 . . 108.8(7) ?
O11 C17 C18 . . 108.0(8) ?
C19 C18 C17 . . 105.9(9) ?
C20 C19 C18 . . 109.5(10) ?
C19 C20 O11 . . 108.3(9) ?
O12 C21 C22 . . 109.8(8) ?
C21 C22 C23 . . 106.8(8) ?
C22 C23 C24 . . 104.5(7) ?
O12 C24 C23 . . 107.7(7) ?
O13 C25 C26 . . 105.7(7) ?
C25 C26 C27 . . 103.9(7) ?
C28 C27 C26 . . 105.3(7) ?
O13 C28 C27 . . 109.0(8) ?
O14 C29 C30 . . 109.8(8) ?
C29 C30 C31 . . 108.0(8) ?
C30 C31 C32 . . 104.0(7) ?
O14 C32 C31 . . 109.0(7) ?
C34 C33 C33A . . 88.(3) ?
C34 C33 O15 . . 99.(3) ?
C33A C33 O15 . . 57.5(18) ?
C34 C33 C34A . . 30.(4) ?
C33A C33 C34A . . 70.(3) ?
O15 C33 C34A . . 106.(2) ?
C34 C33 C36 . . 62.(4) ?
C33A C33 C36 . . 75.(2) ?
O15 C33 C36 . . 40.4(15) ?
C34A C33 C36 . . 81.2(19) ?
C34A C34 C33 . . 88.(9) ?
C34A C34 C35 . . 95.(8) ?
C33 C34 C35 . . 124.(3) ?
C34A C34 C35A . . 54.(6) ?
C33 C34 C35A . . 102.(3) ?
C35 C34 C35A . . 44.(2) ?
C34A C34 C36 . . 125.(6) ?
C33 C34 C36 . . 80.(4) ?
C35 C34 C36 . . 53.(3) ?
C35A C34 C36 . . 75.(3) ?
C34A C34 C33A . . 60.(5) ?
C33 C34 C33A . . 50.(2) ?
C35 C34 C33A . . 84.(3) ?
C35A C34 C33A . . 52.(2) ?
C36 C34 C33A . . 72.(2) ?
C34A C34 C36A . . 91.(6) ?
C33 C34 C36A . . 82.(2) ?
C35 C34 C36A . . 42.3(17) ?
C35A C34 C36A . . 42.7(17) ?
C36 C34 C36A . . 34.(2) ?
C33A C34 C36A . . 47.7(19) ?
O15 C33A C33 . . 61.4(19) ?
O15 C33A C35A . . 103.(2) ?
C33 C33A C35A . . 99.(2) ?
O15 C33A C36A . . 56.7(15) ?
C33 C33A C36A . . 96.(2) ?
C35A C33A C36A . . 52.6(19) ?
O15 C33A C34A . . 99.(3) ?
C33 C33A C34A . . 55.(3) ?
C35A C33A C34A . . 50.1(17) ?
C36A C33A C34A . . 85.(2) ?
O15 C33A C34 . . 77.(3) ?
C33 C33A C34 . . 43.(3) ?
C35A C33A C34 . . 56.(3) ?
C36A C33A C34 . . 72.(3) ?
C34A C33A C34 . . 22.(3) ?
C35A C35 C34 . . 80.(4) ?
C35A C35 C36A . . 66.(3) ?
C34 C35 C36A . . 96.(3) ?
C35A C35 C36 . . 107.(2) ?
C34 C35 C36 . . 79.(4) ?
C36A C35 C36 . . 48.(2) ?
C35A C35 C34A . . 56.(3) ?
C34 C35 C34A . . 26.(4) ?
C36A C35 C34A . . 93.(3) ?
C36 C35 C34A . . 97.(3) ?
C34 C34A C35A . . 100.(7) ?
C34 C34A C33 . . 62.(7) ?
C35A C34A C33 . . 109.(3) ?
C34 C34A C35 . . 59.(8) ?
C35A C34A C35 . . 45.0(17) ?
C33 C34A C35 . . 100.(2) ?
C34 C34A C33A . . 98.(6) ?
C35A C34A C33A . . 62.(3) ?
C33 C34A C33A . . 55.(2) ?
C35 C34A C33A . . 86.(3) ?
C36A C36 O15 . . 70.(2) ?
C36A C36 C35 . . 62.(3) ?
O15 C36 C35 . . 109.(2) ?
C36A C36 C34 . . 84.(3) ?
O15 C36 C34 . . 80.(4) ?
C35 C36 C34 . . 48.(3) ?
C36A C36 C33 . . 85.(3) ?
O15 C36 C33 . . 44.7(19) ?
C35 C36 C33 . . 82.(2) ?
C34 C36 C33 . . 38.(3) ?
C35 C35A C34A . . 79.(3) ?
C35 C35A C36A . . 65.(3) ?
C34A C35A C36A . . 104.7(19) ?
C35 C35A C33A . . 108.(2) ?
C34A C35A C33A . . 68.(3) ?
C36A C35A C33A . . 65.(2) ?
C35 C35A C34 . . 56.(3) ?
C34A C35A C34 . . 25.(4) ?
C36A C35A C34 . . 84.(3) ?
C33A C35A C34 . . 72.(3) ?
C36 C36A C35 . . 70.(3) ?
C36 C36A C35A . . 112.(4) ?
C35 C36A C35A . . 49.1(16) ?
C36 C36A O15 . . 60.5(19) ?
C35 C36A O15 . . 109.(2) ?
C35A C36A O15 . . 109.(3) ?
C36 C36A C33A . . 102.(4) ?
C35 C36A C33A . . 96.(2) ?
C35A C36A C33A . . 62.(2) ?
O15 C36A C33A . . 53.9(17) ?
C36 C36A C34 . . 62.(3) ?
C35 C36A C34 . . 42.(3) ?
C35A C36A C34 . . 53.(3) ?
O15 C36A C34 . . 70.(3) ?
C33A C36A C34 . . 60.(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 C6 . 1.743(5) ?
Fe1 C5 . 1.744(6) ?
Fe1 C8 . 1.750(6) ?
Fe1 C7 . 1.752(6) ?
Fe1 Mn1 . 2.6294(10) ?
Fe2 C3 . 1.733(6) ?
Fe2 C4 . 1.739(5) ?
Fe2 C1 . 1.749(5) ?
Fe2 C2 . 1.750(6) ?
Fe2 Mn1 . 2.6274(10) ?
Mn1 O9 . 2.180(4) ?
Mn1 O10 . 2.205(4) ?
Na1 O11 . 2.283(6) ?
Na1 O3 . 2.285(5) ?
Na1 O4 1_455 2.303(4) ?
Na1 O12 . 2.321(6) ?
Na1 O7 . 2.355(5) ?
Na2 O15 . 2.305(6) ?
Na2 O13 . 2.341(5) ?
Na2 O14 . 2.362(5) ?
Na2 O5 . 2.401(5) ?
Na2 O1 . 2.452(5) ?
Na2 O6 1_565 2.462(4) ?
O1 C1 . 1.173(6) ?
O2 C2 . 1.145(7) ?
O3 C3 . 1.168(7) ?
O4 C4 . 1.176(6) ?
O5 C5 . 1.172(7) ?
O6 C6 . 1.173(6) ?
O7 C7 . 1.173(7) ?
O8 C8 . 1.147(7) ?
O9 C12 . 1.421(8) ?
O9 C9 . 1.438(7) ?
O10 C13 . 1.400(9) ?
O10 C16 . 1.412(9) ?
O11 C17 . 1.405(9) ?
O11 C20 . 1.411(10) ?
O12 C24 . 1.383(10) ?
O12 C21 . 1.400(10) ?
O13 C28 . 1.398(9) ?
O13 C25 . 1.415(8) ?
O14 C29 . 1.386(9) ?
O14 C32 . 1.407(9) ?
O15 C36 . 1.31(3) ?
O15 C33A . 1.36(3) ?
O15 C36A . 1.41(2) ?
O15 C33 . 1.42(3) ?
C9 C10 . 1.483(10) ?
C10 C11 . 1.488(13) ?
C11 C12 . 1.470(10) ?
C13 C14 . 1.454(11) ?
C14 C15 . 1.440(13) ?
C15 C16 . 1.445(13) ?
C17 C18 . 1.454(14) ?
C18 C19 . 1.405(15) ?
C19 C20 . 1.402(14) ?
C21 C22 . 1.416(12) ?
C22 C23 . 1.479(13) ?
C23 C24 . 1.512(12) ?
C25 C26 . 1.477(13) ?
C26 C27 . 1.512(13) ?
C27 C28 . 1.446(12) ?
C29 C30 . 1.418(12) ?
C30 C31 . 1.468(13) ?
C31 C32 . 1.474(11) ?
C33 C34 . 1.25(8) ?
C33 C33A . 1.41(5) ?
C33 C34A . 1.42(3) ?
C33 C36 . 2.01(6) ?
C34 C34A . 0.71(9) ?
C34 C35 . 1.36(8) ?
C34 C35A . 1.62(6) ?
C34 C36 . 1.80(8) ?
C34 C33A . 1.85(6) ?
C34 C36A . 2.03(5) ?
C33A C35A . 1.54(4) ?
C33A C36A . 1.58(5) ?
C33A C34A . 1.62(6) ?
C35 C35A . 1.14(3) ?
C35 C36A . 1.37(4) ?
C35 C36 . 1.46(4) ?
C35 C34A . 1.59(4) ?
C34A C35A . 1.34(5) ?
C36 C36A . 1.15(6) ?
C35A C36A . 1.38(4) ?
