#------------------------------------------------------------------------------
#$Date: 2015-10-09 14:46:00 +0300 (Fri, 09 Oct 2015) $
#$Revision: 161845 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/60/7036016.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_7036016
loop_
_publ_author_name
'Nesterova, Oksana V.'
'Chygorin, Eduard N.'
'Kokozay, Vladimir N.'
'Omelchenko, Irina V.'
'Shishkin, Oleg V.'
'Boča, Roman'
'Pombeiro, Armando J. L.'
_publ_section_title
;
 A self-assembled octanuclear complex bearing the uncommon close-packed
 {Fe4Mn4(μ4-O)4(μ-O)4} molecular core.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14918
_journal_page_last               14924
_journal_paper_doi               10.1039/c5dt02076j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C68 H68 Fe4 Mn4 N12 O24, 2(C3 H7 N O)'
_chemical_formula_sum            'C74 H82 Fe4 Mn4 N14 O26'
_chemical_formula_weight         2026.70
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-02-13
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-02-13 deposited with the CCDC.
2015-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 122.487(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.509(2)
_cell_length_b                   11.1843(17)
_cell_length_c                   27.176(4)
_cell_measurement_reflns_used    3000
_cell_measurement_temperature    298
_cell_measurement_theta_max      2.5
_cell_measurement_theta_min      24.5
_cell_volume                     4232.6(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies, 2010
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies, 2010
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies, 2010
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1827
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur Sapphire 3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1547
_diffrn_reflns_av_unetI/netI     0.1324
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            33532
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.89
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    1.326
_exptl_absorpt_correction_T_max  0.6918
_exptl_absorpt_correction_T_min  0.6918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd., 2010
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7391
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.1519
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0712P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1703
_reflns_number_gt                3849
_reflns_number_total             7391
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02076j2.cif
_cod_data_source_block           koko412
_cod_depositor_comments          'Adding full bibliography for 7036016.cif.'
_cod_original_cell_volume        4232.6(10)
_cod_database_code               7036016
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1S-C1S
 1.25 with sigma of 0.02
 N1S-C1S
 1.35 with sigma of 0.02
 N1S-C2S = N1S-C3S
 1.45 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(N1S) \\sim Ueq, Uanis(C1S) \\sim Ueq, Uanis(O1S) \\sim Ueq: with sigma of
0.06 and sigma for terminal atoms of 0.12
Uanis(C2S) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
4.a Me refined with riding coordinates:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C2S(H2SA,H2SB,H2SC), C3S(H3SA,H3SB,H3SC)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C23(H23), C24(H24),
  C25(H25), C26(H26), C28(H28), C29(H29), C32(H32), C1S(H1S)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 '-x, -y, -z'
4 'x, -y, 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_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Fe1 Fe 0.47177(7) 0.44196(9) 0.79584(4) 0.0405(3) Uani 1 d . .
Fe2 Fe 0.60730(7) 0.64832(9) 0.80154(4) 0.0412(3) Uani 1 d . .
Mn3 Mn 0.69185(8) 0.36813(10) 0.84625(4) 0.0451(3) Uani 1 d . .
Mn4 Mn 0.43037(8) 0.72296(10) 0.82501(5) 0.0437(3) Uani 1 d . .
O1 O 0.3594(4) 0.8203(5) 0.8446(2) 0.0612(15) Uani 1 d . .
O2 O 0.3797(3) 0.4618(4) 0.8184(2) 0.0517(13) Uani 1 d . .
O3 O 0.6795(3) 0.7273(4) 0.7730(2) 0.0519(13) Uani 1 d . .
O4 O 0.5071(4) 0.8517(4) 0.8264(2) 0.0551(13) Uani 1 d . .
O5 O 0.5752(3) 0.3612(4) 0.86577(18) 0.0458(12) Uani 1 d . .
O6 O 0.3591(3) 0.2371(4) 0.7078(2) 0.0507(13) Uani 1 d . .
O7 O 0.7775(4) 0.2689(5) 0.9082(2) 0.0639(15) Uani 1 d . .
O8 O 0.7092(3) 0.6249(4) 0.8815(2) 0.0560(14) Uani 1 d . .
O9 O 0.7976(4) 0.4095(6) 0.8232(3) 0.084(2) Uani 1 d . .
O10 O 0.5342(5) 0.6708(6) 0.9143(3) 0.089(2) Uani 1 d . .
O11 O 0.4856(3) 0.6220(4) 0.79634(19) 0.0407(11) Uani 1 d . .
O12 O 0.5977(3) 0.4690(4) 0.78921(17) 0.0401(11) Uani 1 d . .
N1 N 0.3554(4) 0.5748(6) 0.8262(2) 0.0465(15) Uani 1 d . .
N2 N 0.5832(4) 0.8276(5) 0.8202(2) 0.0458(15) Uani 1 d . .
N3 N 0.4209(4) 0.2636(5) 0.7670(2) 0.0457(15) Uani 1 d . .
N4 N 0.7488(4) 0.5148(5) 0.9011(2) 0.0464(15) Uani 1 d . .
N5 N 0.5964(7) 0.6299(9) 1.0091(4) 0.107(3) Uani 1 d . .
N6 N 0.8696(6) 0.3496(8) 0.7765(4) 0.090(3) Uani 1 d . .
C1 C 0.2833(5) 0.8016(8) 0.8480(3) 0.053(2) Uani 1 d . .
C2 C 0.2352(6) 0.8984(8) 0.8539(3) 0.073(3) Uani 1 d . .
H2 H 0.2572 0.9757 0.8552 0.087 Uiso 1 calc R .
C3 C 0.1576(7) 0.8820(10) 0.8577(4) 0.091(3) Uani 1 d . .
H3 H 0.1263 0.9480 0.8609 0.109 Uiso 1 calc R .
C4 C 0.1244(7) 0.7687(12) 0.8571(5) 0.104(4) Uani 1 d . .
H4 H 0.0720 0.7582 0.8608 0.125 Uiso 1 calc R .
C5 C 0.1688(7) 0.6719(10) 0.8511(4) 0.091(3) Uani 1 d . .
H5 H 0.1464 0.5956 0.8511 0.109 Uiso 1 calc R .
C6 C 0.2479(6) 0.6845(8) 0.8448(3) 0.059(2) Uani 1 d . .
C7 C 0.2863(6) 0.5762(8) 0.8354(3) 0.059(2) Uani 1 d . .
H7 H 0.2595 0.5035 0.8359 0.071 Uiso 1 calc R .
C8 C 0.7383(5) 0.8231(6) 0.7957(3) 0.0453(18) Uani 1 d . .
C9 C 0.8178(5) 0.8288(7) 0.7925(3) 0.056(2) Uani 1 d . .
H9 H 0.8332 0.7655 0.7768 0.067 Uiso 1 calc R .
C10 C 0.8763(6) 0.9307(9) 0.8131(4) 0.070(3) Uani 1 d . .
H10 H 0.9293 0.9362 0.8097 0.084 Uiso 1 calc R .
C11 C 0.8563(6) 1.0208(8) 0.8378(4) 0.067(2) Uani 1 d . .
H11 H 0.8950 1.0886 0.8508 0.080 Uiso 1 calc R .
C12 C 0.7790(5) 1.0136(7) 0.8440(3) 0.055(2) Uani 1 d . .
H12 H 0.7673 1.0752 0.8624 0.066 Uiso 1 calc R .
C13 C 0.7194(5) 0.9164(7) 0.8235(3) 0.0459(18) Uani 1 d . .
C14 C 0.6364(5) 0.9190(6) 0.8280(3) 0.052(2) Uani 1 d . .
H14 H 0.6201 0.9915 0.8372 0.062 Uiso 1 calc R .
C15 C 0.5672(5) 0.2650(7) 0.8937(3) 0.0487(19) Uani 1 d . .
C16 C 0.6320(6) 0.2515(7) 0.9533(3) 0.058(2) Uani 1 d . .
H16 H 0.6811 0.3071 0.9732 0.069 Uiso 1 calc R .
C17 C 0.6249(7) 0.1567(8) 0.9834(4) 0.075(3) Uani 1 d . .
H17 H 0.6668 0.1513 1.0237 0.089 Uiso 1 calc R .
C18 C 0.5567(7) 0.0716(8) 0.9542(4) 0.072(3) Uani 1 d . .
H18 H 0.5526 0.0077 0.9746 0.086 Uiso 1 calc R .
C19 C 0.4933(6) 0.0790(7) 0.8945(3) 0.056(2) Uani 1 d . .
H19 H 0.4473 0.0198 0.8748 0.067 Uiso 1 calc R .
C20 C 0.4985(5) 0.1754(6) 0.8638(3) 0.0466(19) Uani 1 d . .
C21 C 0.4339(5) 0.1756(7) 0.8005(3) 0.0496(19) Uani 1 d . .
H21 H 0.3994 0.1061 0.7831 0.059 Uiso 1 calc R .
C22 C 0.8548(6) 0.2916(8) 0.9607(3) 0.057(2) Uani 1 d . .
C23 C 0.9143(7) 0.1971(8) 0.9931(4) 0.082(3) Uani 1 d . .
H23 H 0.8992 0.1200 0.9779 0.099 Uiso 1 calc R .
C24 C 0.9955(7) 0.2164(10) 1.0475(4) 0.088(3) Uani 1 d . .
H24 H 1.0342 0.1520 1.0689 0.106 Uiso 1 calc R .
C25 C 1.0197(6) 0.3297(10) 1.0706(4) 0.085(3) Uani 1 d . .
H25 H 1.0755 0.3424 1.1068 0.102 Uiso 1 calc R .
C26 C 0.9613(6) 0.4233(9) 1.0399(4) 0.075(3) Uani 1 d . .
H26 H 0.9769 0.4995 1.0562 0.090 Uiso 1 calc R .
C27 C 0.8791(5) 0.4073(8) 0.9849(3) 0.057(2) Uani 1 d . .
C28 C 0.8241(5) 0.5117(7) 0.9543(3) 0.057(2) Uani 1 d . .
H28 H 0.8439 0.5839 0.9744 0.069 Uiso 1 calc R .
C29 C 0.5366(8) 0.6865(10) 0.9554(6) 0.102(4) Uani 1 d . .
H29 H 0.4944 0.7434 0.9540 0.123 Uiso 1 calc R .
C30 C 0.6649(11) 0.5453(12) 1.0183(6) 0.165(6) Uani 1 d . .
H30A H 0.6631 0.5332 0.9827 0.248 Uiso 1 calc R .
H30B H 0.6514 0.4712 1.0303 0.248 Uiso 1 calc R .
H30C H 0.7275 0.5731 1.0481 0.248 Uiso 1 calc R .
C31 C 0.5866(10) 0.6597(13) 1.0564(6) 0.167(7) Uani 1 d . .
H31A H 0.5361 0.7174 1.0438 0.251 Uiso 1 calc R .
H31B H 0.6458 0.6929 1.0876 0.251 Uiso 1 calc R .
H31C H 0.5712 0.5891 1.0699 0.251 Uiso 1 calc R .
C32 C 0.8065(7) 0.3422(9) 0.7919(4) 0.079(3) Uani 1 d . .
H32 H 0.7642 0.2779 0.7769 0.095 Uiso 1 calc R .
C33 C 0.9356(8) 0.4529(11) 0.7980(5) 0.121(4) Uani 1 d . .
H33A H 0.9221 0.5028 0.8215 0.181 Uiso 1 calc R .
H33B H 0.9269 0.4981 0.7655 0.181 Uiso 1 calc R .
H33C H 1.0007 0.4250 0.8211 0.181 Uiso 1 calc R .
C34 C 0.8784(8) 0.2627(12) 0.7404(5) 0.144(5) Uani 1 d . .
H34A H 0.8308 0.2014 0.7292 0.215 Uiso 1 calc R .
H34B H 0.9412 0.2275 0.7618 0.215 Uiso 1 calc R .
H34C H 0.8689 0.3013 0.7061 0.215 Uiso 1 calc R .
O1S O 0.1449(17) 0.244(3) 0.8877(8) 0.401(15) Uani 1 d D U
N1S N 0.1787(11) 0.1585(11) 0.9661(5) 0.140(5) Uani 1 d D U
C1S C 0.2117(18) 0.188(2) 0.9328(12) 0.326(17) Uani 1 d D U
H1S H 0.2726 0.1701 0.9405 0.391 Uiso 1 calc R .
C2S C 0.0808(12) 0.182(2) 0.9421(11) 0.300(14) Uani 1 d D U
H2SA H 0.0509 0.2025 0.9017 0.450 Uiso 1 calc R .
H2SB H 0.0742 0.2473 0.9626 0.450 Uiso 1 calc R .
H2SC H 0.0504 0.1122 0.9456 0.450 Uiso 1 calc R .
C3S C 0.2352(14) 0.1240(16) 1.0255(7) 0.237(10) Uani 1 d D .
H3SA H 0.3000 0.1100 1.0361 0.356 Uiso 1 calc R .
H3SB H 0.2094 0.0520 1.0311 0.356 Uiso 1 calc R .
H3SC H 0.2344 0.1864 1.0494 0.356 Uiso 1 calc R .
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'
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'
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
O2 Fe1 O5 99.74(19) . .
O2 Fe1 O11 89.34(19) . .
O2 Fe1 O12 161.44(19) . .
O2 Fe1 O12 106.99(19) . 2_656
O2 Fe1 N3 90.2(2) . .
O5 Fe1 O11 114.49(19) . .
O5 Fe1 O12 76.91(17) . .
O5 Fe1 O12 149.22(19) . 2_656
O5 Fe1 N3 83.8(2) . .
O11 Fe1 O12 75.90(17) . .
O11 Fe1 N3 161.5(2) . .
O12 Fe1 O11 81.28(18) 2_656 .
O12 Fe1 O12 82.18(18) 2_656 .
O12 Fe1 N3 81.2(2) 2_656 .
N3 Fe1 O12 107.41(19) . .
O3 Fe2 O11 76.38(18) . 2_656
O3 Fe2 O11 149.6(2) . .
O3 Fe2 O12 113.15(19) . .
O3 Fe2 N2 84.3(2) . .
O8 Fe2 O3 99.2(2) . .
O8 Fe2 O11 107.62(19) . .
O8 Fe2 O11 159.92(19) . 2_656
O8 Fe2 O12 89.73(19) . .
O8 Fe2 N2 91.2(2) . .
O11 Fe2 O11 82.79(17) . 2_656
O11 Fe2 O12 81.57(17) . .
O11 Fe2 N2 81.1(2) . .
O12 Fe2 O11 74.55(16) . 2_656
O12 Fe2 N2 162.1(2) . .
N2 Fe2 O11 107.62(19) . 2_656
O6 Mn3 O5 94.29(18) 2_656 .
O6 Mn3 O9 91.8(2) 2_656 .
O6 Mn3 N4 176.4(2) 2_656 .
O7 Mn3 O5 95.5(2) . .
O7 Mn3 O6 92.6(2) . 2_656
O7 Mn3 O9 92.8(2) . .
O7 Mn3 N4 89.5(2) . .
O9 Mn3 O5 169.5(2) . .
O12 Mn3 O5 77.40(17) . .
O12 Mn3 O6 89.9(2) . 2_656
O12 Mn3 O7 172.6(2) . .
O12 Mn3 O9 94.0(2) . .
O12 Mn3 N4 88.4(2) . .
N4 Mn3 O5 88.5(2) . .
N4 Mn3 O9 85.1(2) . .
O1 Mn4 O3 95.3(2) . 2_656
O1 Mn4 O4 93.8(2) . .
O1 Mn4 O10 94.5(2) . .
O1 Mn4 N1 89.4(2) . .
O4 Mn4 O3 96.3(2) . 2_656
O4 Mn4 O10 93.7(2) . .
O4 Mn4 N1 175.9(2) . .
O10 Mn4 O3 165.5(2) . 2_656
O11 Mn4 O1 172.4(2) . .
O11 Mn4 O3 77.62(18) . 2_656
O11 Mn4 O4 89.8(2) . .
O11 Mn4 O10 92.0(2) . .
O11 Mn4 N1 87.3(2) . .
N1 Mn4 O3 85.9(2) . 2_656
N1 Mn4 O10 83.6(2) . .
C1 O1 Mn4 133.6(5) . .
N1 O2 Fe1 119.9(4) . .
Fe2 O3 Mn4 100.5(2) . 2_656
C8 O3 Fe2 128.3(4) . .
C8 O3 Mn4 118.4(4) . 2_656
N2 O4 Mn4 119.3(4) . .
Fe1 O5 Mn3 99.50(18) . .
C15 O5 Fe1 127.4(4) . .
C15 O5 Mn3 120.6(4) . .
N3 O6 Mn3 117.9(4) . 2_656
C22 O7 Mn3 132.6(5) . .
N4 O8 Fe2 120.7(4) . .
C32 O9 Mn3 119.2(7) . .
C29 O10 Mn4 131.6(9) . .
Fe1 O11 Fe2 96.81(17) . 2_656
Fe2 O11 Fe1 104.92(19) . .
Fe2 O11 Fe2 94.96(17) . 2_656
Mn4 O11 Fe1 121.7(2) . .
Mn4 O11 Fe2 126.3(2) . .
Mn4 O11 Fe2 103.73(19) . 2_656
Fe1 O12 Fe1 95.40(17) 2_656 .
Fe1 O12 Fe2 106.8(2) 2_656 .
Fe2 O12 Fe1 96.63(17) . .
Mn3 O12 Fe1 125.4(2) . 2_656
Mn3 O12 Fe1 104.48(19) . .
Mn3 O12 Fe2 120.2(2) . .
O2 N1 Mn4 120.2(4) . .
C7 N1 Mn4 126.0(5) . .
C7 N1 O2 113.7(6) . .
O4 N2 Fe2 120.3(4) . .
C14 N2 Fe2 125.5(5) . .
C14 N2 O4 114.1(6) . .
O6 N3 Fe1 121.3(4) . .
C21 N3 Fe1 124.9(5) . .
C21 N3 O6 113.3(6) . .
O8 N4 Mn3 119.9(4) . .
C28 N4 Mn3 124.7(5) . .
C28 N4 O8 115.4(6) . .
C29 N5 C31 118.6(11) . .
C30 N5 C29 123.0(10) . .
C30 N5 C31 118.4(10) . .
C32 N6 C33 117.6(9) . .
C32 N6 C34 124.0(10) . .
C34 N6 C33 118.4(9) . .
O1 C1 C2 120.2(8) . .
O1 C1 C6 121.1(7) . .
C2 C1 C6 118.7(8) . .
C1 C2 H2 119.3 . .
C3 C2 C1 121.5(9) . .
C3 C2 H2 119.3 . .
C2 C3 H3 119.6 . .
C2 C3 C4 120.7(9) . .
C4 C3 H3 119.6 . .
C3 C4 H4 120.2 . .
C5 C4 C3 119.7(9) . .
C5 C4 H4 120.2 . .
C4 C5 H5 119.1 . .
C4 C5 C6 121.7(10) . .
C6 C5 H5 119.1 . .
C1 C6 C7 125.1(7) . .
C5 C6 C1 117.6(8) . .
C5 C6 C7 117.2(8) . .
N1 C7 C6 124.0(7) . .
N1 C7 H7 118.0 . .
C6 C7 H7 118.0 . .
O3 C8 C9 119.2(7) . .
O3 C8 C13 121.2(6) . .
C9 C8 C13 119.6(7) . .
C8 C9 H9 120.2 . .
C8 C9 C10 119.5(8) . .
C10 C9 H9 120.2 . .
C9 C10 H10 119.8 . .
C11 C10 C9 120.4(8) . .
C11 C10 H10 119.8 . .
C10 C11 H11 119.7 . .
C10 C11 C12 120.6(8) . .
C12 C11 H11 119.7 . .
C11 C12 H12 119.8 . .
C13 C12 C11 120.4(8) . .
C13 C12 H12 119.8 . .
C8 C13 C14 123.5(7) . .
C12 C13 C8 119.2(7) . .
C12 C13 C14 117.2(7) . .
N2 C14 C13 124.4(7) . .
N2 C14 H14 117.8 . .
C13 C14 H14 117.8 . .
O5 C15 C16 119.4(7) . .
O5 C15 C20 122.1(6) . .
C16 C15 C20 118.4(7) . .
C15 C16 H16 119.4 . .
C17 C16 C15 121.2(8) . .
C17 C16 H16 119.4 . .
C16 C17 H17 120.1 . .
C18 C17 C16 119.9(8) . .
C18 C17 H17 120.1 . .
C17 C18 H18 119.6 . .
C17 C18 C19 120.7(8) . .
C19 C18 H18 119.6 . .
C18 C19 H19 120.1 . .
C18 C19 C20 119.8(8) . .
C20 C19 H19 120.1 . .
C15 C20 C21 122.4(7) . .
C19 C20 C15 119.8(7) . .
C19 C20 C21 117.8(7) . .
N3 C21 C20 125.4(7) . .
N3 C21 H21 117.3 . .
C20 C21 H21 117.3 . .
O7 C22 C23 118.6(8) . .
O7 C22 C27 123.0(7) . .
C23 C22 C27 118.5(8) . .
C22 C23 H23 119.7 . .
C24 C23 C22 120.6(9) . .
C24 C23 H23 119.7 . .
C23 C24 H24 119.7 . .
C25 C24 C23 120.7(9) . .
C25 C24 H24 119.7 . .
C24 C25 H25 120.2 . .
C26 C25 C24 119.5(9) . .
C26 C25 H25 120.2 . .
C25 C26 H26 119.3 . .
C25 C26 C27 121.4(9) . .
C27 C26 H26 119.3 . .
C22 C27 C28 122.9(7) . .
C26 C27 C22 119.3(8) . .
C26 C27 C28 117.8(8) . .
N4 C28 C27 126.3(7) . .
N4 C28 H28 116.9 . .
C27 C28 H28 116.9 . .
O10 C29 N5 127.1(12) . .
O10 C29 H29 116.5 . .
N5 C29 H29 116.5 . .
N5 C30 H30A 109.5 . .
N5 C30 H30B 109.5 . .
N5 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N5 C31 H31A 109.5 . .
N5 C31 H31B 109.5 . .
N5 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
O9 C32 N6 127.2(10) . .
O9 C32 H32 116.4 . .
N6 C32 H32 116.4 . .
N6 C33 H33A 109.5 . .
N6 C33 H33B 109.5 . .
N6 C33 H33C 109.5 . .
H33A C33 H33B 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N6 C34 H34A 109.5 . .
N6 C34 H34B 109.5 . .
N6 C34 H34C 109.5 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C1S N1S C2S 115.5(19) . .
C1S N1S C3S 125.7(18) . .
C2S N1S C3S 118.1(18) . .
O1S C1S N1S 108(2) . .
O1S C1S H1S 125.9 . .
N1S C1S H1S 125.9 . .
N1S C2S H2SA 109.5 . .
N1S C2S H2SB 109.5 . .
N1S C2S H2SC 109.5 . .
H2SA C2S H2SB 109.5 . .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
N1S C3S H3SA 109.5 . .
N1S C3S H3SB 109.5 . .
N1S C3S H3SC 109.5 . .
H3SA C3S H3SB 109.5 . .
H3SA C3S H3SC 109.5 . .
H3SB C3S H3SC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O2 1.933(5) .
Fe1 O5 1.964(4) .
Fe1 O11 2.026(4) .
Fe1 O12 1.975(4) 2_656
Fe1 O12 2.202(4) .
Fe1 N3 2.143(6) .
Fe2 O3 1.949(5) .
Fe2 O8 1.921(5) .
Fe2 O11 2.265(5) 2_656
Fe2 O11 1.959(4) .
Fe2 O12 2.026(5) .
Fe2 N2 2.157(6) .
Mn3 O5 2.256(5) .
Mn3 O6 1.920(5) 2_656
Mn3 O7 1.873(5) .
Mn3 O9 2.197(6) .
Mn3 O12 1.871(4) .
Mn3 N4 2.071(6) .
Mn4 O1 1.874(5) .
Mn4 O3 2.279(5) 2_656
Mn4 O4 1.905(5) .
Mn4 O10 2.167(7) .
Mn4 O11 1.865(4) .
Mn4 N1 2.079(6) .
O1 C1 1.325(8) .
O2 N1 1.376(7) .
O3 Mn4 2.279(5) 2_656
O3 C8 1.352(8) .
O4 N2 1.381(7) .
O5 C15 1.364(8) .
O6 Mn3 1.920(5) 2_656
O6 N3 1.397(7) .
O7 C22 1.332(9) .
O8 N4 1.362(7) .
O9 C32 1.203(10) .
O10 C29 1.111(12) .
O11 Fe2 2.265(5) 2_656
O12 Fe1 1.975(4) 2_656
N1 C7 1.292(8) .
N2 C14 1.288(9) .
N3 C21 1.278(8) .
N4 C28 1.307(8) .
N5 C29 1.399(13) .
N5 C30 1.390(13) .
N5 C31 1.418(13) .
N6 C32 1.319(10) .
N6 C33 1.476(12) .
N6 C34 1.441(12) .
C1 C2 1.402(10) .
C1 C6 1.418(11) .
C2 H2 0.9300 .
C2 C3 1.353(12) .
C3 H3 0.9300 .
C3 C4 1.377(14) .
C4 H4 0.9300 .
C4 C5 1.367(13) .
C5 H5 0.9300 .
C5 C6 1.410(11) .
C6 C7 1.453(11) .
C7 H7 0.9300 .
C8 C9 1.363(9) .
C8 C13 1.416(10) .
C9 H9 0.9300 .
C9 C10 1.401(11) .
C10 H10 0.9300 .
C10 C11 1.346(11) .
C11 H11 0.9300 .
C11 C12 1.376(10) .
C12 H12 0.9300 .
C12 C13 1.368(10) .
C13 C14 1.441(10) .
C14 H14 0.9300 .
C15 C16 1.387(9) .
C15 C20 1.400(10) .
C16 H16 0.9300 .
C16 C17 1.382(10) .
C17 H17 0.9300 .
C17 C18 1.358(12) .
C18 H18 0.9300 .
C18 C19 1.383(10) .
C19 H19 0.9300 .
C19 C20 1.394(9) .
C20 C21 1.458(9) .
C21 H21 0.9300 .
C22 C23 1.388(10) .
C22 C27 1.409(11) .
C23 H23 0.9300 .
C23 C24 1.380(12) .
C24 H24 0.9300 .
C24 C25 1.375(12) .
C25 H25 0.9300 .
C25 C26 1.362(12) .
C26 H26 0.9300 .
C26 C27 1.389(10) .
C27 C28 1.438(10) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32 0.9300 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
O1S C1S 1.292(18) .
N1S C1S 1.326(18) .
N1S C2S 1.404(9) .
N1S C3S 1.415(9) .
C1S H1S 0.9300 .
C2S H2SA 0.9600 .
C2S H2SB 0.9600 .
C2S H2SC 0.9600 .
C3S H3SA 0.9600 .
C3S H3SB 0.9600 .
C3S H3SC 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Fe1 O2 N1 Mn4 -8.5(6) . .
Fe1 O2 N1 C7 173.3(5) . .
Fe1 O5 C15 C16 -151.0(5) . .
Fe1 O5 C15 C20 32.5(9) . .
Fe1 N3 C21 C20 -11.0(11) . .
Fe2 O3 C8 C9 144.9(5) . .
Fe2 O3 C8 C13 -34.1(9) . .
Fe2 O8 N4 Mn3 -4.8(6) . .
Fe2 O8 N4 C28 173.1(5) . .
Fe2 N2 C14 C13 2.3(10) . .
Mn3 O5 C15 C16 75.1(7) . .
Mn3 O5 C15 C20 -101.5(7) . .
Mn3 O6 N3 Fe1 -7.6(6) 2_656 .
Mn3 O6 N3 C21 165.2(5) 2_656 .
Mn3 O7 C22 C23 -168.0(6) . .
Mn3 O7 C22 C27 12.0(11) . .
Mn3 O9 C32 N6 -175.9(7) . .
Mn3 N4 C28 C27 -1.7(11) . .
Mn4 O1 C1 C2 -168.5(5) . .
Mn4 O1 C1 C6 10.5(11) . .
Mn4 O3 C8 C9 -81.3(7) 2_656 .
Mn4 O3 C8 C13 99.7(7) 2_656 .
Mn4 O4 N2 Fe2 5.4(6) . .
Mn4 O4 N2 C14 -172.9(5) . .
Mn4 O10 C29 N5 166.4(8) . .
Mn4 N1 C7 C6 1.9(10) . .
O1 Mn4 O4 N2 173.4(4) . .
O1 Mn4 O10 C29 7.8(11) . .
O1 Mn4 O11 Fe1 -75.8(17) . .
O1 Mn4 O11 Fe2 138.2(16) . .
O1 Mn4 O11 Fe2 31.4(17) . 2_656
O1 Mn4 N1 O2 -175.2(5) . .
O1 Mn4 N1 C7 2.8(6) . .
O1 C1 C2 C3 -179.7(8) . .
O1 C1 C6 C5 177.6(7) . .
O1 C1 C6 C7 -2.8(12) . .
O2 Fe1 O5 Mn3 -170.31(19) . .
O2 Fe1 O5 C15 48.6(5) . .
O2 Fe1 O11 Fe2 160.9(2) . .
O2 Fe1 O11 Fe2 -102.05(18) . 2_656
O2 Fe1 O11 Mn4 8.7(3) . .
O2 Fe1 O12 Fe1 -138.7(5) . 2_656
O2 Fe1 O12 Fe2 -31.0(6) . .
O2 Fe1 O12 Mn3 92.6(6) . .
O2 Fe1 N3 O6 101.9(4) . .
O2 Fe1 N3 C21 -70.1(6) . .
O2 N1 C7 C6 179.9(6) . .
O3 Fe2 O8 N4 -104.8(5) . .
O3 Fe2 O11 Fe1 130.4(3) . .
O3 Fe2 O11 Fe2 32.0(4) . 2_656
O3 Fe2 O11 Mn4 -79.1(5) . .
O3 Fe2 O12 Fe1 -61.8(3) . 2_656
O3 Fe2 O12 Fe1 -159.55(18) . .
O3 Fe2 O12 Mn3 89.4(3) . .
O3 Fe2 N2 O4 158.8(5) . .
O3 Fe2 N2 C14 -23.1(6) . .
O3 Mn4 O1 C1 76.5(6) 2_656 .
O3 Mn4 O4 N2 -90.8(4) 2_656 .
O3 Mn4 O10 C29 -124.5(11) 2_656 .
O3 Mn4 O11 Fe1 -97.6(3) 2_656 .
O3 Mn4 O11 Fe2 116.4(3) 2_656 .
O3 Mn4 O11 Fe2 9.52(17) 2_656 2_656
O3 Mn4 N1 O2 89.4(5) 2_656 .
O3 Mn4 N1 C7 -92.6(6) 2_656 .
O3 C8 C9 C10 176.6(7) . .
O3 C8 C13 C12 -177.8(7) . .
O3 C8 C13 C14 -2.2(11) . .
O4 Mn4 O1 C1 173.2(6) . .
O4 Mn4 O10 C29 102.0(11) . .
O4 Mn4 O11 Fe1 165.8(3) . .
O4 Mn4 O11 Fe2 -87.0(2) . 2_656
O4 Mn4 O11 Fe2 19.8(3) . .
O4 Mn4 N1 O2 -33(3) . .
O4 Mn4 N1 C7 145(3) . .
O4 N2 C14 C13 -179.6(6) . .
O5 Fe1 O2 N1 115.2(4) . .
O5 Fe1 O11 Fe2 60.5(2) . .
O5 Fe1 O11 Fe2 157.54(16) . 2_656
O5 Fe1 O11 Mn4 -91.7(3) . .
O5 Fe1 O12 Fe1 139.7(2) . 2_656
O5 Fe1 O12 Fe2 -112.6(2) . .
O5 Fe1 O12 Mn3 11.01(19) . .
O5 Fe1 N3 O6 -158.4(5) . .
O5 Fe1 N3 C21 29.7(6) . .
O5 Mn3 O7 C22 -100.9(6) . .
O5 Mn3 O9 C32 -133.3(10) . .
O5 Mn3 O12 Fe1 -9.56(17) . .
O5 Mn3 O12 Fe1 -117.2(3) . 2_656
O5 Mn3 O12 Fe2 97.2(2) . .
O5 Mn3 N4 O8 -79.8(5) . .
O5 Mn3 N4 C28 102.5(6) . .
O5 C15 C16 C17 178.5(7) . .
O5 C15 C20 C19 -179.9(6) . .
O5 C15 C20 C21 3.0(11) . .
O6 Mn3 O5 Fe1 -78.4(2) 2_656 .
O6 Mn3 O5 C15 66.1(5) 2_656 .
O6 Mn3 O7 C22 164.5(6) 2_656 .
O6 Mn3 O9 C32 -7.8(7) 2_656 .
O6 Mn3 O12 Fe1 -22.8(3) 2_656 2_656
O6 Mn3 O12 Fe1 84.9(2) 2_656 .
O6 Mn3 O12 Fe2 -168.4(3) 2_656 .
O6 Mn3 N4 O8 60(4) 2_656 .
O6 Mn3 N4 C28 -117(3) 2_656 .
O6 N3 C21 C20 176.5(6) . .
O7 Mn3 O5 Fe1 -171.4(2) . .
O7 Mn3 O5 C15 -26.9(5) . .
O7 Mn3 O9 C32 84.8(7) . .
O7 Mn3 O12 Fe1 -24.9(18) . .
O7 Mn3 O12 Fe1 -132.5(16) . 2_656
O7 Mn3 O12 Fe2 81.9(17) . .
O7 Mn3 N4 O8 -175.3(5) . .
O7 Mn3 N4 C28 7.0(6) . .
O7 C22 C23 C24 179.7(8) . .
O7 C22 C27 C26 -179.8(7) . .
O7 C22 C27 C28 -1.9(12) . .
O8 Fe2 O3 Mn4 169.0(2) . 2_656
O8 Fe2 O3 C8 -51.2(6) . .
O8 Fe2 O11 Fe1 -78.8(2) . .
O8 Fe2 O11 Fe2 -177.24(17) . 2_656
O8 Fe2 O11 Mn4 71.7(3) . .
O8 Fe2 O12 Fe1 100.54(19) . .
O8 Fe2 O12 Fe1 -161.8(2) . 2_656
O8 Fe2 O12 Mn3 -10.5(3) . .
O8 Fe2 N2 O4 -102.0(5) . .
O8 Fe2 N2 C14 76.0(6) . .
O8 N4 C28 C27 -179.5(7) . .
O9 Mn3 O5 Fe1 46.8(11) . .
O9 Mn3 O5 C15 -168.6(10) . .
O9 Mn3 O7 C22 72.6(7) . .
O9 Mn3 O12 Fe1 176.7(2) . .
O9 Mn3 O12 Fe1 69.1(3) . 2_656
O9 Mn3 O12 Fe2 -76.6(3) . .
O9 Mn3 N4 O8 91.8(5) . .
O9 Mn3 N4 C28 -85.9(6) . .
O10 Mn4 O1 C1 -92.8(6) . .
O10 Mn4 O4 N2 78.7(5) . .
O10 Mn4 O11 Fe1 72.2(3) . .
O10 Mn4 O11 Fe2 -73.8(3) . .
O10 Mn4 O11 Fe2 179.3(2) . 2_656
O10 Mn4 N1 O2 -80.7(5) . .
O10 Mn4 N1 C7 97.3(6) . .
O11 Fe1 O2 N1 0.4(4) . .
O11 Fe1 O5 Mn3 -76.6(2) . .
O11 Fe1 O5 C15 142.4(5) . .
O11 Fe1 O12 Fe1 -100.5(2) . 2_656
O11 Fe1 O12 Fe2 7.23(16) . .
O11 Fe1 O12 Mn3 130.8(2) . .
O11 Fe1 N3 O6 13.4(9) . .
O11 Fe1 N3 C21 -158.5(6) . .
O11 Fe2 O3 Mn4 -39.1(4) . 2_656
O11 Fe2 O3 Mn4 9.04(16) 2_656 2_656
O11 Fe2 O3 C8 100.7(6) . .
O11 Fe2 O3 C8 148.8(6) 2_656 .
O11 Fe2 O8 N4 -29.4(9) 2_656 .
O11 Fe2 O8 N4 89.7(5) . .
O11 Fe2 O11 Fe1 83.56(18) 2_656 .
O11 Fe2 O11 Fe2 -14.9(2) 2_656 2_656
O11 Fe2 O11 Mn4 -125.9(2) 2_656 .
O11 Fe2 O12 Fe1 90.4(2) . 2_656
O11 Fe2 O12 Fe1 5.59(17) 2_656 2_656
O11 Fe2 O12 Fe1 -92.12(17) 2_656 .
O11 Fe2 O12 Fe1 -7.33(16) . .
O11 Fe2 O12 Mn3 156.8(3) 2_656 .
O11 Fe2 O12 Mn3 -118.4(3) . .
O11 Fe2 N2 O4 5.6(4) . .
O11 Fe2 N2 O4 85.1(4) 2_656 .
O11 Fe2 N2 C14 -176.3(6) . .
O11 Fe2 N2 C14 -96.9(6) 2_656 .
O11 Mn4 O1 C1 55(2) . .
O11 Mn4 O4 N2 -13.3(4) . .
O11 Mn4 O10 C29 -168.1(11) . .
O11 Mn4 N1 O2 11.7(5) . .
O11 Mn4 N1 C7 -170.4(6) . .
O12 Fe1 O2 N1 -80.2(5) 2_656 .
O12 Fe1 O2 N1 37.4(8) . .
O12 Fe1 O5 Mn3 -8.95(16) . .
O12 Fe1 O5 Mn3 39.5(4) 2_656 .
O12 Fe1 O5 C15 -150.0(5) . .
O12 Fe1 O5 C15 -101.5(6) 2_656 .
O12 Fe1 O11 Fe2 89.32(16) . 2_656
O12 Fe1 O11 Fe2 -91.8(2) 2_656 .
O12 Fe1 O11 Fe2 5.25(16) 2_656 2_656
O12 Fe1 O11 Fe2 -7.69(17) . .
O12 Fe1 O11 Mn4 -159.9(3) . .
O12 Fe1 O11 Mn4 116.0(3) 2_656 .
O12 Fe1 O12 Fe1 -17.5(3) 2_656 2_656
O12 Fe1 O12 Fe2 90.14(15) 2_656 .
O12 Fe1 O12 Mn3 -146.25(13) 2_656 .
O12 Fe1 N3 O6 -84.2(4) . .
O12 Fe1 N3 O6 -5.3(4) 2_656 .
O12 Fe1 N3 C21 -177.2(6) 2_656 .
O12 Fe1 N3 C21 103.9(6) . .
O12 Fe2 O3 Mn4 75.4(2) . 2_656
O12 Fe2 O3 C8 -144.8(5) . .
O12 Fe2 O8 N4 8.6(5) . .
O12 Fe2 O11 Fe1 8.20(18) . .
O12 Fe2 O11 Fe2 -90.22(17) . 2_656
O12 Fe2 O11 Mn4 158.7(3) . .
O12 Fe2 N2 O4 -9.1(9) . .
O12 Fe2 N2 C14 168.9(6) . .
O12 Mn3 O5 Fe1 10.53(19) . .
O12 Mn3 O5 C15 155.1(5) . .
O12 Mn3 O7 C22 -85.9(19) . .
O12 Mn3 O9 C32 -97.9(7) . .
O12 Mn3 N4 O8 -2.4(5) . .
O12 Mn3 N4 C28 179.9(6) . .
N1 Mn4 O1 C1 -9.3(6) . .
N1 Mn4 O4 N2 32(3) . .
N1 Mn4 O10 C29 -81.1(11) . .
N1 Mn4 O11 Fe1 -11.2(3) . .
N1 Mn4 O11 Fe2 95.9(2) . 2_656
N1 Mn4 O11 Fe2 -157.3(3) . .
N2 Fe2 O3 Mn4 -100.7(2) . 2_656
N2 Fe2 O3 C8 39.2(6) . .
N2 Fe2 O8 N4 170.7(5) . .
N2 Fe2 O11 Fe1 -167.3(2) . .
N2 Fe2 O11 Fe2 94.3(2) . 2_656
N2 Fe2 O11 Mn4 -16.7(3) . .
N2 Fe2 O12 Fe1 7.4(7) . .
N2 Fe2 O12 Fe1 105.1(6) . 2_656
N2 Fe2 O12 Mn3 -103.6(6) . .
N3 Fe1 O2 N1 -161.0(5) . .
N3 Fe1 O5 Mn3 100.6(2) . .
N3 Fe1 O5 C15 -40.5(5) . .
N3 Fe1 O11 Fe2 -13.4(7) . 2_656
N3 Fe1 O11 Fe2 -110.5(6) . .
N3 Fe1 O11 Mn4 97.3(6) . .
N3 Fe1 O12 Fe1 60.6(2) . 2_656
N3 Fe1 O12 Fe2 168.29(19) . .
N3 Fe1 O12 Mn3 -68.1(2) . .
N4 Mn3 O5 Fe1 99.3(2) . .
N4 Mn3 O5 C15 -116.2(5) . .
N4 Mn3 O7 C22 -12.5(7) . .
N4 Mn3 O9 C32 174.0(7) . .
N4 Mn3 O12 Fe1 154.0(3) . 2_656
N4 Mn3 O12 Fe1 -98.3(2) . .
N4 Mn3 O12 Fe2 8.4(3) . .
C1 C2 C3 C4 1.3(15) . .
C1 C6 C7 N1 -3.0(12) . .
C2 C1 C6 C5 -3.3(11) . .
C2 C1 C6 C7 176.3(7) . .
C2 C3 C4 C5 -1.6(17) . .
C3 C4 C5 C6 -0.7(17) . .
C4 C5 C6 C1 3.1(14) . .
C4 C5 C6 C7 -176.5(9) . .
C5 C6 C7 N1 176.6(8) . .
C6 C1 C2 C3 1.2(12) . .
C8 C9 C10 C11 2.4(12) . .
C8 C13 C14 N2 16.9(11) . .
C9 C8 C13 C12 3.3(11) . .
C9 C8 C13 C14 178.9(7) . .
C9 C10 C11 C12 1.0(13) . .
C10 C11 C12 C13 -2.2(12) . .
C11 C12 C13 C8 0.0(11) . .
C11 C12 C13 C14 -175.8(7) . .
C12 C13 C14 N2 -167.5(7) . .
C13 C8 C9 C10 -4.5(11) . .
C15 C16 C17 C18 3.4(13) . .
C15 C20 C21 N3 -12.5(12) . .
C16 C15 C20 C19 3.5(11) . .
C16 C15 C20 C21 -173.6(7) . .
C16 C17 C18 C19 -0.6(14) . .
C17 C18 C19 C20 -0.7(13) . .
C18 C19 C20 C15 -0.8(11) . .
C18 C19 C20 C21 176.5(7) . .
C19 C20 C21 N3 170.3(7) . .
C20 C15 C16 C17 -4.8(11) . .
C22 C23 C24 C25 -0.7(15) . .
C22 C27 C28 N4 -2.6(13) . .
C23 C22 C27 C26 0.2(12) . .
C23 C22 C27 C28 178.1(8) . .
C23 C24 C25 C26 1.9(16) . .
C24 C25 C26 C27 -2.0(15) . .
C25 C26 C27 C22 1.0(13) . .
C25 C26 C27 C28 -177.0(8) . .
C26 C27 C28 N4 175.2(7) . .
C27 C22 C23 C24 -0.3(13) . .
C30 N5 C29 O10 2(2) . .
C31 N5 C29 O10 -178.1(13) . .
C33 N6 C32 O9 -2.0(15) . .
C34 N6 C32 O9 177.6(10) . .
C2S N1S C1S O1S 7(4) . .
C3S N1S C1S O1S -163(2) . .
