#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:12:28 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179050 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/12/4301213.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_4301213
loop_
_publ_author_name
'Thorsten Glaser'
'Maik Heidemeier'
'Erich Krickemeyer'
'Hartmut Bögge'
'Anja Stammler'
'Roland Fröhlich'
'Eckhard Bill'
'Jürgen Schnack'
_publ_contact_author_address
;     Fakultät f. Chemie
      Universität Bielefeld
      33501 Bielefeld
      Germany
;
_publ_contact_author_email       thorsten.glaser@uni-bielefeld.de
_publ_contact_author_fax         '49 521 106 6003'
_publ_contact_author_name        'Prof. Dr. T. Glaser'
_publ_contact_author_phone       '49 521 106 6105'
_publ_section_title
;
Exchange Interactions and Zero-Field Splittings in C3-Symmetric MnIII6FeIII:
Using Molecular Recognition for the Construction of a Series of High Spin
Complexes Based on the Triplesalen Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              607
_journal_page_last               620
_journal_paper_doi               10.1021/ic8016529
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety
'C150 H216 Fe Mn6 N18 O18, C6 Fe N6, 18(C H4 O), 2(H2 O)'
_chemical_formula_sum            'C174 H292 Fe2 Mn6 N24 O38'
_chemical_formula_weight         3769.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.8700(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.7464(7)
_cell_length_b                   30.9994(11)
_cell_length_c                   18.9839(7)
_cell_measurement_reflns_used    7400
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      26.84
_cell_measurement_theta_min      2.26
_cell_volume                     10181.2(7)
_computing_cell_refinement       'SAINT (Bruker AXS, 2001)'
_computing_data_collection       'SMART (Bruker AXS, 2001)'
_computing_data_reduction        'SAINT (Bruker AXS, 2001)'
_computing_molecular_graphics    'DIAMOND 2.1 (Crystal Impact, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker AXS SMART 1K'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            60081
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  0.8388
_exptl_absorpt_correction_T_min  0.7959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS, 2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             4020
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1126
_refine_ls_number_reflns         21992
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0797P)²+10.2874P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1566
_reflns_number_gt                16859
_reflns_number_total             21992
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8016529_si_001.cif
_cod_data_source_block           gl1715
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4301213
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.65413(2) 0.398514(12) 0.36592(2) 0.02428(10) Uani 1 1 d . . .
O401 O 0.73033(15) 0.36985(7) 0.29389(13) 0.0486(6) Uani 1 1 d . . .
C401 C 0.7396(3) 0.32687(14) 0.2744(3) 0.0735(13) Uani 1 1 d . . .
H41B H 0.7482 0.3086 0.3176 0.110 Uiso 1 1 calc R . .
H41C H 0.7842 0.3247 0.2520 0.110 Uiso 1 1 calc R . .
H41D H 0.6930 0.3173 0.2399 0.110 Uiso 1 1 calc R . .
Mn2 Mn 0.69194(2) 0.611807(12) 0.43352(2) 0.02344(10) Uani 1 1 d . . .
O402 O 0.76395(14) 0.65920(8) 0.37608(13) 0.0493(6) Uani 1 1 d . . .
C402 C 0.8260(3) 0.68531(16) 0.4125(3) 0.0754(14) Uani 1 1 d . . .
H40A H 0.8589 0.6930 0.3792 0.113 Uiso 1 1 calc R . .
H40B H 0.8565 0.6694 0.4537 0.113 Uiso 1 1 calc R . .
H40C H 0.8055 0.7117 0.4298 0.113 Uiso 1 1 calc R . .
Mn3 Mn 0.35396(2) 0.533499(13) 0.23556(2) 0.02465(10) Uani 1 1 d . . .
O403 O 0.31843(13) 0.54519(8) 0.11289(12) 0.0439(5) Uani 1 1 d . . .
C403 C 0.3659(2) 0.53931(15) 0.0639(2) 0.0602(10) Uani 1 1 d . . .
H43B H 0.4181 0.5497 0.0854 0.090 Uiso 1 1 calc R . .
H43C H 0.3448 0.5555 0.0195 0.090 Uiso 1 1 calc R . .
H43D H 0.3681 0.5086 0.0524 0.090 Uiso 1 1 calc R . .
O11 O 0.60501(11) 0.43209(6) 0.28537(10) 0.0268(4) Uani 1 1 d . . .
O12 O 0.58932(11) 0.34994(6) 0.34455(10) 0.0303(4) Uani 1 1 d . . .
O21 O 0.70689(10) 0.56857(6) 0.36774(10) 0.0264(4) Uani 1 1 d . . .
O22 O 0.78341(11) 0.60167(6) 0.50392(10) 0.0288(4) Uani 1 1 d . . .
O31 O 0.45083(10) 0.55725(6) 0.22920(10) 0.0273(4) Uani 1 1 d . . .
O32 O 0.30516(11) 0.58593(6) 0.24828(11) 0.0301(4) Uani 1 1 d . . .
N11 N 0.73716(12) 0.44289(7) 0.38749(12) 0.0263(5) Uani 1 1 d . . .
N12 N 0.72275(13) 0.36793(7) 0.44772(13) 0.0287(5) Uani 1 1 d . . .
N21 N 0.60221(13) 0.63241(7) 0.35868(12) 0.0255(5) Uani 1 1 d . . .
N22 N 0.66790(13) 0.66325(7) 0.48651(12) 0.0271(5) Uani 1 1 d . . .
N31 N 0.39345(13) 0.47641(7) 0.21111(12) 0.0266(5) Uani 1 1 d . . .
N32 N 0.25679(13) 0.50059(7) 0.22822(13) 0.0286(5) Uani 1 1 d . . .
Fe1 Fe 0.5000 0.5000 0.5000 0.02090(11) Uani 1 2 d S . .
N41 N 0.58291(14) 0.42945(8) 0.43161(13) 0.0325(5) Uani 1 1 d . . .
N42 N 0.62240(14) 0.56717(8) 0.48168(13) 0.0309(5) Uani 1 1 d . . .
N43 N 0.39796(14) 0.52372(8) 0.35205(13) 0.0330(5) Uani 1 1 d . . .
C41 C 0.55108(15) 0.45566(9) 0.45685(14) 0.0251(5) Uani 1 1 d . . .
C42 C 0.57725(15) 0.54167(8) 0.48843(14) 0.0254(5) Uani 1 1 d . . .
C43 C 0.43647(15) 0.51538(8) 0.40714(14) 0.0254(5) Uani 1 1 d . . .
C1 C 0.59897(15) 0.47431(8) 0.28635(14) 0.0239(5) Uani 1 1 d . . .
C2 C 0.66113(14) 0.50038(8) 0.32324(14) 0.0240(5) Uani 1 1 d . . .
C3 C 0.65010(15) 0.54566(8) 0.32907(14) 0.0241(5) Uani 1 1 d . . .
C4 C 0.57930(15) 0.56518(8) 0.29477(14) 0.0234(5) Uani 1 1 d . . .
C5 C 0.51760(15) 0.53870(8) 0.25700(13) 0.0236(5) Uani 1 1 d . . .
C6 C 0.52803(15) 0.49363(8) 0.25081(14) 0.0245(5) Uani 1 1 d . . .
C11 C 0.73485(15) 0.48130(8) 0.35973(14) 0.0250(5) Uani 1 1 d . . .
C12 C 0.80931(15) 0.50542(9) 0.36189(17) 0.0326(6) Uani 1 1 d . . .
H12A H 0.8300 0.5161 0.4110 0.049 Uiso 1 1 calc R . .
H12B H 0.7993 0.5298 0.3283 0.049 Uiso 1 1 calc R . .
H12C H 0.8470 0.4860 0.3479 0.049 Uiso 1 1 calc R . .
C13 C 0.81001(16) 0.42388(9) 0.42810(17) 0.0329(6) Uani 1 1 d . . .
H13A H 0.8457 0.4469 0.4512 0.039 Uiso 1 1 calc R . .
H13B H 0.8353 0.4075 0.3950 0.039 Uiso 1 1 calc R . .
C14 C 0.79143(17) 0.39376(10) 0.48577(16) 0.0349(6) Uani 1 1 d . . .
C15 C 0.86202(19) 0.36593(12) 0.5159(2) 0.0555(10) Uani 1 1 d . . .
H15A H 0.8524 0.3485 0.5560 0.083 Uiso 1 1 calc R . .
H15B H 0.9070 0.3845 0.5332 0.083 Uiso 1 1 calc R . .
H15C H 0.8720 0.3469 0.4778 0.083 Uiso 1 1 calc R . .
C16 C 0.7666(2) 0.41977(11) 0.54559(17) 0.0460(8) Uani 1 1 d . . .
H16A H 0.7256 0.4400 0.5238 0.069 Uiso 1 1 calc R . .
H16B H 0.8111 0.4358 0.5732 0.069 Uiso 1 1 calc R . .
H16C H 0.7474 0.4001 0.5779 0.069 Uiso 1 1 calc R . .
C17 C 0.71103(17) 0.32988(9) 0.46961(16) 0.0323(6) Uani 1 1 d . . .
H17 H 0.7492 0.3187 0.5086 0.039 Uiso 1 1 calc R . .
C101 C 0.58673(17) 0.31366(8) 0.38098(15) 0.0284(6) Uani 1 1 d . . .
C102 C 0.64590(17) 0.30220(9) 0.44116(16) 0.0314(6) Uani 1 1 d . . .
C103 C 0.64348(19) 0.26267(9) 0.47677(17) 0.0357(6) Uani 1 1 d . . .
H103 H 0.6842 0.2558 0.5168 0.043 Uiso 1 1 calc R . .
C104 C 0.58410(19) 0.23359(9) 0.45561(16) 0.0353(6) Uani 1 1 d . . .
C105 C 0.52527(18) 0.24575(9) 0.39622(16) 0.0330(6) Uani 1 1 d . . .
H105 H 0.4835 0.2263 0.3808 0.040 Uiso 1 1 calc R . .
C106 C 0.52416(17) 0.28436(9) 0.35838(15) 0.0300(6) Uani 1 1 d . . .
C110 C 0.45861(17) 0.29521(9) 0.29298(16) 0.0332(6) Uani 1 1 d . . .
C111 C 0.4919(2) 0.29702(11) 0.22477(17) 0.0416(7) Uani 1 1 d . . .
H11A H 0.5330 0.3187 0.2313 0.062 Uiso 1 1 calc R . .
H11B H 0.4508 0.3047 0.1830 0.062 Uiso 1 1 calc R . .
H11C H 0.5132 0.2687 0.2166 0.062 Uiso 1 1 calc R . .
C112 C 0.42032(18) 0.33840(10) 0.30330(17) 0.0366(7) Uani 1 1 d . . .
H11D H 0.3935 0.3359 0.3430 0.055 Uiso 1 1 calc R . .
H11E H 0.3831 0.3460 0.2587 0.055 Uiso 1 1 calc R . .
H11F H 0.4600 0.3609 0.3148 0.055 Uiso 1 1 calc R . .
C113 C 0.3939(2) 0.26129(10) 0.28073(19) 0.0440(8) Uani 1 1 d . . .
H11G H 0.4146 0.2334 0.2698 0.066 Uiso 1 1 calc R . .
H11H H 0.3523 0.2702 0.2402 0.066 Uiso 1 1 calc R . .
H11I H 0.3735 0.2587 0.3245 0.066 Uiso 1 1 calc R . .
C120 C 0.5854(2) 0.18987(9) 0.49411(17) 0.0403(7) Uani 1 1 d . . .
C121 C 0.5073(3) 0.16634(12) 0.4730(2) 0.0635(11) Uani 1 1 d . . .
H12J H 0.4674 0.1865 0.4486 0.095 Uiso 1 1 calc R . .
H12K H 0.4932 0.1551 0.5165 0.095 Uiso 1 1 calc R . .
H12L H 0.5115 0.1424 0.4403 0.095 Uiso 1 1 calc R . .
C122 C 0.6031(2) 0.19616(12) 0.57557(19) 0.0529(9) Uani 1 1 d . . .
H12D H 0.6514 0.2124 0.5907 0.079 Uiso 1 1 calc R . .
H12E H 0.6085 0.1679 0.5995 0.079 Uiso 1 1 calc R . .
H12F H 0.5609 0.2122 0.5891 0.079 Uiso 1 1 calc R . .
C123 C 0.6473(3) 0.16157(13) 0.4731(3) 0.0802(16) Uani 1 1 d . . .
H12G H 0.6386 0.1601 0.4204 0.120 Uiso 1 1 calc R . .
H12H H 0.6447 0.1325 0.4926 0.120 Uiso 1 1 calc R . .
H12I H 0.6985 0.1740 0.4930 0.120 Uiso 1 1 calc R . .
C21 C 0.56676(15) 0.61135(8) 0.30173(14) 0.0251(5) Uani 1 1 d . . .
C22 C 0.51490(17) 0.63562(9) 0.24050(15) 0.0319(6) Uani 1 1 d . . .
H22A H 0.4657 0.6421 0.2535 0.048 Uiso 1 1 calc R . .
H22B H 0.5053 0.6179 0.1967 0.048 Uiso 1 1 calc R . .
H22C H 0.5401 0.6626 0.2316 0.048 Uiso 1 1 calc R . .
C23 C 0.58805(17) 0.67843(9) 0.36913(15) 0.0316(6) Uani 1 1 d . . .
H23A H 0.5356 0.6865 0.3419 0.038 Uiso 1 1 calc R . .
H23B H 0.6262 0.6962 0.3512 0.038 Uiso 1 1 calc R . .
C24 C 0.59533(17) 0.68649(9) 0.45018(16) 0.0326(6) Uani 1 1 d . . .
C25 C 0.6009(2) 0.73517(10) 0.4640(2) 0.0510(9) Uani 1 1 d . . .
H25A H 0.6059 0.7407 0.5156 0.076 Uiso 1 1 calc R . .
H25B H 0.5541 0.7493 0.4364 0.076 Uiso 1 1 calc R . .
H25C H 0.6462 0.7467 0.4487 0.076 Uiso 1 1 calc R . .
C26 C 0.52762(18) 0.66650(12) 0.47585(17) 0.0430(8) Uani 1 1 d . . .
H26A H 0.5256 0.6355 0.4658 0.064 Uiso 1 1 calc R . .
H26B H 0.4793 0.6800 0.4503 0.064 Uiso 1 1 calc R . .
H26C H 0.5344 0.6712 0.5279 0.064 Uiso 1 1 calc R . .
C27 C 0.70759(17) 0.67624(9) 0.54815(15) 0.0309(6) Uani 1 1 d . . .
H27 H 0.6892 0.7013 0.5678 0.037 Uiso 1 1 calc R . .
C201 C 0.81185(15) 0.62035(9) 0.56648(15) 0.0283(6) Uani 1 1 d . . .
C202 C 0.77657(16) 0.65692(9) 0.59034(16) 0.0320(6) Uani 1 1 d . . .
C203 C 0.81009(19) 0.67730(10) 0.65660(17) 0.0403(7) Uani 1 1 d . . .
H203 H 0.7849 0.7016 0.6715 0.048 Uiso 1 1 calc R . .
C204 C 0.8778(2) 0.66303(11) 0.69980(18) 0.0440(8) Uani 1 1 d . . .
C205 C 0.91062(18) 0.62592(10) 0.67632(18) 0.0400(7) Uani 1 1 d . . .
H205 H 0.9565 0.6149 0.7067 0.048 Uiso 1 1 calc R . .
C206 C 0.88135(16) 0.60420(9) 0.61268(16) 0.0318(6) Uani 1 1 d . . .
C210 C 0.92156(16) 0.56431(10) 0.58938(17) 0.0348(6) Uani 1 1 d . . .
C211 C 0.94772(19) 0.57402(12) 0.51911(19) 0.0448(8) Uani 1 1 d . . .
H21A H 0.9709 0.5481 0.5033 0.067 Uiso 1 1 calc R . .
H21B H 0.9860 0.5973 0.5276 0.067 Uiso 1 1 calc R . .
H21C H 0.9030 0.5828 0.4816 0.067 Uiso 1 1 calc R . .
C212 C 0.9936(2) 0.55143(13) 0.6475(2) 0.0529(9) Uani 1 1 d . . .
H21D H 0.9779 0.5434 0.6921 0.079 Uiso 1 1 calc R . .
H21E H 1.0295 0.5759 0.6572 0.079 Uiso 1 1 calc R . .
H21F H 1.0192 0.5269 0.6302 0.079 Uiso 1 1 calc R . .
C213 C 0.86659(18) 0.52534(10) 0.57842(18) 0.0385(7) Uani 1 1 d . . .
H21G H 0.8903 0.5014 0.5574 0.058 Uiso 1 1 calc R . .
H21H H 0.8177 0.5333 0.5457 0.058 Uiso 1 1 calc R . .
H21I H 0.8568 0.5165 0.6251 0.058 Uiso 1 1 calc R . .
C220 C 0.9198(2) 0.68675(13) 0.7686(2) 0.0576(10) Uani 1 1 d . . .
C221 C 0.8768(4) 0.72551(19) 0.7842(3) 0.114(3) Uani 1 1 d . . .
H22D H 0.8312 0.7165 0.8015 0.172 Uiso 1 1 calc R . .
H22E H 0.8605 0.7426 0.7400 0.172 Uiso 1 1 calc R . .
H22F H 0.9104 0.7430 0.8214 0.172 Uiso 1 1 calc R . .
C222 C 0.9979(3) 0.70471(18) 0.7551(3) 0.0913(17) Uani 1 1 d . . .
H22G H 0.9873 0.7239 0.7131 0.137 Uiso 1 1 calc R . .
H22H H 1.0303 0.6807 0.7460 0.137 Uiso 1 1 calc R . .
H22I H 1.0249 0.7208 0.7978 0.137 Uiso 1 1 calc R . .
C223 C 0.9408(3) 0.65702(14) 0.8318(2) 0.0704(13) Uani 1 1 d . . .
H22J H 0.9699 0.6730 0.8737 0.106 Uiso 1 1 calc R . .
H22K H 0.9727 0.6334 0.8202 0.106 Uiso 1 1 calc R . .
H22L H 0.8937 0.6452 0.8431 0.106 Uiso 1 1 calc R . .
C31 C 0.46456(15) 0.46620(8) 0.21253(14) 0.0257(5) Uani 1 1 d . . .
C32 C 0.48265(17) 0.42693(9) 0.17180(15) 0.0315(6) Uani 1 1 d . . .
H32A H 0.4762 0.4008 0.1989 0.047 Uiso 1 1 calc R . .
H32B H 0.5361 0.4287 0.1661 0.047 Uiso 1 1 calc R . .
H32C H 0.4474 0.4259 0.1241 0.047 Uiso 1 1 calc R . .
C33 C 0.32876(16) 0.44816(9) 0.17686(16) 0.0320(6) Uani 1 1 d . . .
H33A H 0.3463 0.4178 0.1787 0.038 Uiso 1 1 calc R . .
H33B H 0.3097 0.4564 0.1256 0.038 Uiso 1 1 calc R . .
C34 C 0.26416(16) 0.45309(9) 0.21774(17) 0.0340(6) Uani 1 1 d . . .
C35 C 0.19037(19) 0.43307(11) 0.1727(2) 0.0529(10) Uani 1 1 d . . .
H35A H 0.1511 0.4316 0.2017 0.079 Uiso 1 1 calc R . .
H35B H 0.2015 0.4039 0.1578 0.079 Uiso 1 1 calc R . .
H35C H 0.1711 0.4508 0.1298 0.079 Uiso 1 1 calc R . .
C36 C 0.2874(2) 0.43229(10) 0.2929(2) 0.0446(8) Uani 1 1 d . . .
H36A H 0.3359 0.4450 0.3196 0.067 Uiso 1 1 calc R . .
H36B H 0.2943 0.4012 0.2878 0.067 Uiso 1 1 calc R . .
H36C H 0.2467 0.4374 0.3194 0.067 Uiso 1 1 calc R . .
C37 C 0.19163(16) 0.51720(9) 0.23293(16) 0.0312(6) Uani 1 1 d . . .
H37 H 0.1489 0.4980 0.2265 0.037 Uiso 1 1 calc R . .
C301 C 0.23397(15) 0.59425(9) 0.25433(14) 0.0284(6) Uani 1 1 d . . .
C302 C 0.17650(16) 0.56143(9) 0.24684(15) 0.0311(6) Uani 1 1 d . . .
C303 C 0.10089(17) 0.57123(10) 0.25250(16) 0.0346(6) Uani 1 1 d . . .
H303 H 0.0636 0.5488 0.2467 0.042 Uiso 1 1 calc R . .
C304 C 0.07920(17) 0.61247(10) 0.26622(16) 0.0343(6) Uani 1 1 d . . .
C305 C 0.13638(17) 0.64437(10) 0.27412(16) 0.0338(6) Uani 1 1 d . . .
H305 H 0.1225 0.6729 0.2841 0.041 Uiso 1 1 calc R . .
C306 C 0.21240(17) 0.63710(9) 0.26832(15) 0.0307(6) Uani 1 1 d . . .
C310 C 0.27157(18) 0.67413(9) 0.27521(17) 0.0354(6) Uani 1 1 d . . .
C311 C 0.34140(19) 0.66526(10) 0.33743(18) 0.0407(7) Uani 1 1 d . . .
H31A H 0.3662 0.6383 0.3282 0.061 Uiso 1 1 calc R . .
H31B H 0.3241 0.6628 0.3828 0.061 Uiso 1 1 calc R . .
H31C H 0.3784 0.6890 0.3410 0.061 Uiso 1 1 calc R . .
C312 C 0.2986(2) 0.67887(11) 0.20405(18) 0.0444(8) Uani 1 1 d . . .
H31D H 0.3169 0.6509 0.1905 0.067 Uiso 1 1 calc R . .
H31E H 0.3408 0.6999 0.2105 0.067 Uiso 1 1 calc R . .
H31F H 0.2554 0.6888 0.1659 0.067 Uiso 1 1 calc R . .
C313 C 0.2366(2) 0.71744(11) 0.2913(2) 0.0532(9) Uani 1 1 d . . .
H31G H 0.2771 0.7395 0.3009 0.080 Uiso 1 1 calc R . .
H31H H 0.2140 0.7143 0.3336 0.080 Uiso 1 1 calc R . .
H31I H 0.1963 0.7261 0.2495 0.080 Uiso 1 1 calc R . .
C320 C -0.00546(18) 0.62236(11) 0.26769(19) 0.0432(8) Uani 1 1 d . . .
C321 C -0.0154(3) 0.66643(16) 0.2977(4) 0.0900(18) Uani 1 1 d . . .
H32D H 0.0072 0.6667 0.3498 0.135 Uiso 1 1 calc R . .
H32E H -0.0706 0.6733 0.2893 0.135 Uiso 1 1 calc R . .
H32F H 0.0107 0.6879 0.2737 0.135 Uiso 1 1 calc R . .
C322 C -0.0531(3) 0.6184(3) 0.1913(3) 0.127(3) Uani 1 1 d . . .
H32G H -0.0367 0.5927 0.1684 0.190 Uiso 1 1 calc R . .
H32H H -0.0456 0.6441 0.1636 0.190 Uiso 1 1 calc R . .
H32I H -0.1079 0.6156 0.1923 0.190 Uiso 1 1 calc R . .
C323 C -0.0355(3) 0.58999(16) 0.3152(3) 0.0842(16) Uani 1 1 d . . .
H32J H -0.0357 0.5611 0.2943 0.126 Uiso 1 1 calc R . .
H32K H -0.0882 0.5979 0.3181 0.126 Uiso 1 1 calc R . .
H32L H -0.0020 0.5902 0.3638 0.126 Uiso 1 1 calc R . .
Fe2 Fe 0.0000 0.5000 0.0000 0.04648(18) Uani 1 2 d S . .
C51 C -0.0037(2) 0.49053(13) 0.1002(2) 0.0506(9) Uani 1 1 d . . .
N51 N -0.00574(19) 0.48350(12) 0.15912(19) 0.0609(9) Uani 1 1 d . . .
C52 C 0.0376(2) 0.44154(14) -0.0036(2) 0.0552(9) Uani 1 1 d . . .
N52 N 0.0610(2) 0.40710(13) -0.0041(2) 0.0728(10) Uani 1 1 d . . .
C53 C 0.1060(2) 0.51967(13) 0.0297(2) 0.0548(9) Uani 1 1 d . . .
N53 N 0.16928(19) 0.53018(14) 0.0467(2) 0.0729(11) Uani 1 1 d . . .
O1M O 0.9014(2) 0.41394(12) 0.17605(19) 0.0849(10) Uani 1 1 d . . .
C1M C 0.8773(4) 0.3970(2) 0.1040(3) 0.0937(17) Uani 1 1 d . . .
H1MB H 0.8634 0.4208 0.0697 0.141 Uiso 1 1 calc R . .
H1MC H 0.8324 0.3781 0.1014 0.141 Uiso 1 1 calc R . .
H1MD H 0.9197 0.3804 0.0920 0.141 Uiso 1 1 calc R . .
O2M O 0.7740(3) 0.43093(13) 0.2180(2) 0.0971(12) Uani 1 1 d . . .
C2M C 0.7219(5) 0.4524(3) 0.1615(4) 0.166(4) Uani 1 1 d . . .
H2MB H 0.7473 0.4777 0.1464 0.249 Uiso 1 1 calc R . .
H2MC H 0.6762 0.4615 0.1787 0.249 Uiso 1 1 calc R . .
H2MD H 0.7061 0.4327 0.1204 0.249 Uiso 1 1 calc R . .
O3M O 0.9824(3) 0.32963(14) 0.9674(2) 0.1165(16) Uani 1 1 d . . .
C3M C 0.9103(4) 0.3457(3) 0.9264(4) 0.139(3) Uani 1 1 d . . .
H3MB H 0.8918 0.3270 0.8845 0.208 Uiso 1 1 calc R . .
H3MC H 0.9175 0.3751 0.9099 0.208 Uiso 1 1 calc R . .
H3MD H 0.8723 0.3460 0.9567 0.208 Uiso 1 1 calc R . .
O4M O 0.1357(4) 0.76252(16) 0.9349(3) 0.154(2) Uani 1 1 d . . .
C4M C 0.1515(4) 0.7211(2) 0.9259(5) 0.153(4) Uani 1 1 d . . .
H4MB H 0.1915 0.7189 0.8979 0.229 Uiso 1 1 calc R . .
H4MC H 0.1046 0.7063 0.9001 0.229 Uiso 1 1 calc R . .
H4MD H 0.1700 0.7075 0.9733 0.229 Uiso 1 1 calc R . .
O5M O 0.7330(3) 0.66596(12) 0.23082(18) 0.0968(12) Uani 1 1 d . . .
C5M C 0.7138(3) 0.62629(18) 0.1982(3) 0.0817(14) Uani 1 1 d . . .
H5MB H 0.7536 0.6176 0.1726 0.123 Uiso 1 1 calc R . .
H5MC H 0.6638 0.6285 0.1638 0.123 Uiso 1 1 calc R . .
H5MD H 0.7104 0.6047 0.2351 0.123 Uiso 1 1 calc R . .
O6M O 0.6836(3) 0.84148(17) 0.4977(4) 0.148(2) Uani 1 1 d . . .
C6M C 0.7168(9) 0.8395(4) 0.4378(6) 0.272(9) Uani 1 1 d . . .
H6MB H 0.7465 0.8658 0.4353 0.408 Uiso 1 1 calc R . .
H6MC H 0.6760 0.8368 0.3938 0.408 Uiso 1 1 calc R . .
H6MD H 0.7512 0.8144 0.4423 0.408 Uiso 1 1 calc R . .
O7M O 0.3708(5) 0.4268(3) -0.0217(4) 0.203(3) Uani 1 1 d . . .
C7M C 0.4187(6) 0.4513(4) -0.0715(8) 0.212(6) Uani 1 1 d . . .
H7MB H 0.4332 0.4801 -0.0516 0.318 Uiso 1 1 calc R . .
H7MC H 0.3868 0.4541 -0.1205 0.318 Uiso 1 1 calc R . .
H7MD H 0.4654 0.4349 -0.0729 0.318 Uiso 1 1 calc R . .
O8M O -0.0058(4) 0.2552(2) 0.5072(4) 0.173(2) Uani 1 1 d . . .
C8M C 0.0008(6) 0.2803(3) 0.4445(6) 0.177(4) Uani 1 1 d . . .
H8M1 H -0.0457 0.2762 0.4061 0.266 Uiso 1 1 calc R . .
H8M2 H 0.0463 0.2707 0.4274 0.266 Uiso 1 1 calc R . .
H8M3 H 0.0063 0.3109 0.4576 0.266 Uiso 1 1 calc R . .
O9M O 0.2516(3) 0.21140(11) 0.39177(19) 0.0906(11) Uani 1 1 d . . .
C9M C 0.1758(3) 0.2145(2) 0.4085(4) 0.154(4) Uani 1 1 d . . .
H9A H 0.1808 0.2273 0.4565 0.231 Uiso 1 1 calc R . .
H9B H 0.1532 0.1856 0.4079 0.231 Uiso 1 1 calc R . .
H9C H 0.1422 0.2327 0.3724 0.231 Uiso 1 1 calc R . .
O1HA O 0.2074(3) 0.4502(2) -0.0687(3) 0.135(7) Uani 0.35 1 d PR A 1
O1HB O 0.2138(3) 0.4101(2) -0.0282(3) 0.097(3) Uani 0.35 1 d PR B 2
O1HC O 0.2389(3) 0.4656(2) -0.0420(4) 0.079(4) Uani 0.30 1 d PR C 3
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'
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
O12 Mn1 O11 96.68(8) . . ?
O12 Mn1 N12 91.46(9) . . ?
O11 Mn1 N12 169.91(9) . . ?
O12 Mn1 N11 170.20(9) . . ?
O11 Mn1 N11 88.44(9) . . ?
N12 Mn1 N11 82.66(9) . . ?
O12 Mn1 N41 94.05(9) . . ?
O11 Mn1 N41 89.93(9) . . ?
N12 Mn1 N41 95.45(9) . . ?
N11 Mn1 N41 94.30(9) . . ?
O12 Mn1 O401 88.56(9) . . ?
O11 Mn1 O401 87.61(8) . . ?
N12 Mn1 O401 86.64(9) . . ?
N11 Mn1 O401 83.30(9) . . ?
N41 Mn1 O401 176.60(9) . . ?
O12 Mn1 Fe1 103.11(6) . . ?
O11 Mn1 Fe1 82.23(6) . . ?
N12 Mn1 Fe1 101.77(7) . . ?
N11 Mn1 Fe1 85.81(6) . . ?
N41 Mn1 Fe1 11.32(6) . . ?
O401 Mn1 Fe1 165.29(6) . . ?
O12 Mn1 Mn2 148.81(6) . . ?
O11 Mn1 Mn2 67.85(5) . . ?
N12 Mn1 Mn2 107.55(7) . . ?
N11 Mn1 Mn2 40.99(6) . . ?
N41 Mn1 Mn2 60.43(6) . . ?
O401 Mn1 Mn2 116.39(6) . . ?
Fe1 Mn1 Mn2 49.704(5) . . ?
O12 Mn1 Mn3 91.28(6) . . ?
O11 Mn1 Mn3 35.39(6) . . ?
N12 Mn1 Mn3 150.78(7) . . ?
N11 Mn1 Mn3 97.68(6) . . ?
N41 Mn1 Mn3 55.33(7) . . ?
O401 Mn1 Mn3 122.51(6) . . ?
Fe1 Mn1 Mn3 49.408(5) . . ?
Mn2 Mn1 Mn3 60.117(6) . . ?
C401 O401 Mn1 129.9(3) . . ?
O401 C401 H41B 109.5 . . ?
O401 C401 H41C 109.5 . . ?
H41B C401 H41C 109.5 . . ?
O401 C401 H41D 109.5 . . ?
H41B C401 H41D 109.5 . . ?
H41C C401 H41D 109.5 . . ?
O22 Mn2 O21 97.16(8) . . ?
O22 Mn2 N22 91.32(9) . . ?
O21 Mn2 N22 169.57(9) . . ?
O22 Mn2 N21 170.46(9) . . ?
O21 Mn2 N21 87.92(9) . . ?
N22 Mn2 N21 82.85(9) . . ?
O22 Mn2 N42 94.31(9) . . ?
O21 Mn2 N42 90.16(9) . . ?
N22 Mn2 N42 95.26(9) . . ?
N21 Mn2 N42 93.75(9) . . ?
O22 Mn2 O402 87.82(9) . . ?
O21 Mn2 O402 88.06(8) . . ?
N22 Mn2 O402 86.20(9) . . ?
N21 Mn2 O402 84.27(9) . . ?
N42 Mn2 O402 177.38(9) . . ?
O22 Mn2 Fe1 102.92(6) . . ?
O21 Mn2 Fe1 83.33(6) . . ?
N22 Mn2 Fe1 100.72(7) . . ?
N21 Mn2 Fe1 85.64(6) . . ?
N42 Mn2 Fe1 10.43(6) . . ?
O402 Mn2 Fe1 166.96(6) . . ?
O22 Mn2 Mn1 90.28(6) . . ?
O21 Mn2 Mn1 37.00(6) . . ?
N22 Mn2 Mn1 149.58(7) . . ?
N21 Mn2 Mn1 98.58(6) . . ?
N42 Mn2 Mn1 54.34(6) . . ?
O402 Mn2 Mn1 124.21(6) . . ?
Fe1 Mn2 Mn1 49.501(5) . . ?
O22 Mn2 Mn3 148.13(6) . . ?
O21 Mn2 Mn3 67.48(5) . . ?
N22 Mn2 Mn3 107.80(7) . . ?
N21 Mn2 Mn3 41.42(6) . . ?
N42 Mn2 Mn3 59.53(6) . . ?
O402 Mn2 Mn3 117.96(6) . . ?
Fe1 Mn2 Mn3 49.483(5) . . ?
Mn1 Mn2 Mn3 60.323(6) . . ?
C402 O402 Mn2 124.8(2) . . ?
O402 C402 H40A 109.5 . . ?
O402 C402 H40B 109.5 . . ?
H40A C402 H40B 109.5 . . ?
O402 C402 H40C 109.5 . . ?
H40A C402 H40C 109.5 . . ?
H40B C402 H40C 109.5 . . ?
O32 Mn3 O31 97.02(8) . . ?
O32 Mn3 N32 92.03(9) . . ?
O31 Mn3 N32 168.91(9) . . ?
O32 Mn3 N31 172.26(9) . . ?
O31 Mn3 N31 87.67(9) . . ?
N32 Mn3 N31 82.66(9) . . ?
O32 Mn3 N43 93.47(9) . . ?
O31 Mn3 N43 89.64(9) . . ?
N32 Mn3 N43 96.22(10) . . ?
N31 Mn3 N43 92.71(9) . . ?
O32 Mn3 O403 87.92(9) . . ?
O31 Mn3 O403 85.56(8) . . ?
N32 Mn3 O403 88.39(9) . . ?
N31 Mn3 O403 86.30(9) . . ?
N43 Mn3 O403 175.13(9) . . ?
O32 Mn3 Fe1 101.10(6) . . ?
O31 Mn3 Fe1 82.85(6) . . ?
N32 Mn3 Fe1 101.73(7) . . ?
N31 Mn3 Fe1 85.55(6) . . ?
N43 Mn3 Fe1 9.68(6) . . ?
O403 Mn3 Fe1 166.08(6) . . ?
O32 Mn3 Mn2 89.73(6) . . ?
O31 Mn3 Mn2 36.33(6) . . ?
N32 Mn3 Mn2 150.69(7) . . ?
N31 Mn3 Mn2 97.66(6) . . ?
N43 Mn3 Mn2 54.48(7) . . ?
O403 Mn3 Mn2 120.91(6) . . ?
Fe1 Mn3 Mn2 49.386(5) . . ?
O32 Mn3 Mn1 146.21(6) . . ?
O31 Mn3 Mn1 67.32(5) . . ?
N32 Mn3 Mn1 107.94(7) . . ?
N31 Mn3 Mn1 41.49(6) . . ?
N43 Mn3 Mn1 58.26(6) . . ?
O403 Mn3 Mn1 118.78(6) . . ?
Fe1 Mn3 Mn1 49.111(5) . . ?
Mn2 Mn3 Mn1 59.559(6) . . ?
C403 O403 Mn3 125.6(2) . . ?
O403 C403 H43B 109.5 . . ?
O403 C403 H43C 109.5 . . ?
H43B C403 H43C 109.5 . . ?
O403 C403 H43D 109.5 . . ?
H43B C403 H43D 109.5 . . ?
H43C C403 H43D 109.5 . . ?
C1 O11 Mn1 124.08(16) . . ?
C101 O12 Mn1 130.99(18) . . ?
C3 O21 Mn2 123.29(16) . . ?
C201 O22 Mn2 131.50(18) . . ?
C5 O31 Mn3 123.48(16) . . ?
C301 O32 Mn3 131.07(18) . . ?
C11 N11 C13 121.6(2) . . ?
C11 N11 Mn1 126.51(18) . . ?
C13 N11 Mn1 110.75(17) . . ?
C17 N12 C14 120.5(2) . . ?
C17 N12 Mn1 125.2(2) . . ?
C14 N12 Mn1 114.32(17) . . ?
C21 N21 C23 122.3(2) . . ?
C21 N21 Mn2 126.55(18) . . ?
C23 N21 Mn2 110.43(17) . . ?
C27 N22 C24 120.4(2) . . ?
C27 N22 Mn2 125.20(19) . . ?
C24 N22 Mn2 114.35(17) . . ?
C31 N31 C33 121.5(2) . . ?
C31 N31 Mn3 127.06(18) . . ?
C33 N31 Mn3 110.48(17) . . ?
C37 N32 C34 120.6(2) . . ?
C37 N32 Mn3 124.79(19) . . ?
C34 N32 Mn3 114.57(17) . . ?
C41 Fe1 C41 180.00(11) 3_666 . ?
C41 Fe1 C43 91.28(11) 3_666 3_666 ?
C41 Fe1 C43 88.72(11) . 3_666 ?
C41 Fe1 C43 88.72(11) 3_666 . ?
C41 Fe1 C43 91.28(11) . . ?
C43 Fe1 C43 180.00(14) 3_666 . ?
C41 Fe1 C42 90.89(11) 3_666 3_666 ?
C41 Fe1 C42 89.11(11) . 3_666 ?
C43 Fe1 C42 90.91(11) 3_666 3_666 ?
C43 Fe1 C42 89.09(11) . 3_666 ?
C41 Fe1 C42 89.11(11) 3_666 . ?
C41 Fe1 C42 90.89(11) . . ?
C43 Fe1 C42 89.09(11) 3_666 . ?
C43 Fe1 C42 90.92(11) . . ?
C42 Fe1 C42 180.00(11) 3_666 . ?
C41 Fe1 Mn1 171.78(8) 3_666 . ?
C41 Fe1 Mn1 8.22(8) . . ?
C43 Fe1 Mn1 91.93(8) 3_666 . ?
C43 Fe1 Mn1 88.07(8) . . ?
C42 Fe1 Mn1 96.62(8) 3_666 . ?
C42 Fe1 Mn1 83.38(8) . . ?
C41 Fe1 Mn2 91.34(8) 3_666 . ?
C41 Fe1 Mn2 88.66(8) . . ?
C43 Fe1 Mn2 96.04(8) 3_666 . ?
C43 Fe1 Mn2 83.96(8) . . ?
C42 Fe1 Mn2 172.64(8) 3_666 . ?
C42 Fe1 Mn2 7.36(8) . . ?
Mn1 Fe1 Mn2 80.795(6) . . ?
C41 Fe1 Mn3 95.00(8) 3_666 . ?
C41 Fe1 Mn3 85.00(8) . . ?
C43 Fe1 Mn3 173.16(8) 3_666 . ?
C43 Fe1 Mn3 6.84(8) . . ?
C42 Fe1 Mn3 91.69(8) 3_666 . ?
C42 Fe1 Mn3 88.31(8) . . ?
Mn1 Fe1 Mn3 81.481(7) . . ?
Mn2 Fe1 Mn3 81.131(6) . . ?
C41 N41 Mn1 161.0(2) . . ?
C42 N42 Mn2 162.1(2) . . ?
C43 N43 Mn3 163.3(2) . . ?
N41 C41 Fe1 178.8(3) . . ?
N42 C42 Fe1 178.7(2) . . ?
N43 C43 Fe1 178.6(3) . . ?
O11 C1 C2 121.1(2) . . ?
O11 C1 C6 118.7(2) . . ?
C2 C1 C6 120.2(2) . . ?
C1 C2 C3 119.6(2) . . ?
C1 C2 C11 121.2(2) . . ?
C3 C2 C11 119.1(2) . . ?
O21 C3 C4 121.1(2) . . ?
O21 C3 C2 118.3(2) . . ?
C4 C3 C2 120.6(2) . . ?
C3 C4 C5 119.2(2) . . ?
C3 C4 C21 121.0(2) . . ?
C5 C4 C21 119.6(2) . . ?
O31 C5 C6 121.3(2) . . ?
O31 C5 C4 118.1(2) . . ?
C6 C5 C4 120.6(2) . . ?
C5 C6 C1 119.6(2) . . ?
C5 C6 C31 120.8(2) . . ?
C1 C6 C31 119.5(2) . . ?
N11 C11 C2 120.5(2) . . ?
N11 C11 C12 119.6(2) . . ?
C2 C11 C12 119.8(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N11 C13 C14 108.3(2) . . ?
N11 C13 H13A 110.0 . . ?
C14 C13 H13A 110.0 . . ?
N11 C13 H13B 110.0 . . ?
C14 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
N12 C14 C15 112.9(3) . . ?
N12 C14 C13 105.2(2) . . ?
C15 C14 C13 108.9(3) . . ?
N12 C14 C16 107.5(2) . . ?
C15 C14 C16 111.5(3) . . ?
C13 C14 C16 110.6(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N12 C17 C102 126.8(3) . . ?
N12 C17 H17 116.6 . . ?
C102 C17 H17 116.6 . . ?
O12 C101 C102 121.9(3) . . ?
O12 C101 C106 119.9(3) . . ?
C102 C101 C106 118.1(2) . . ?
C103 C102 C101 120.8(3) . . ?
C103 C102 C17 116.5(3) . . ?
C101 C102 C17 122.8(3) . . ?
C104 C103 C102 122.3(3) . . ?
C104 C103 H103 118.9 . . ?
C102 C103 H103 118.9 . . ?
C103 C104 C105 116.2(3) . . ?
C103 C104 C120 120.6(3) . . ?
C105 C104 C120 123.1(3) . . ?
C106 C105 C104 124.5(3) . . ?
C106 C105 H105 117.8 . . ?
C104 C105 H105 117.8 . . ?
C105 C106 C101 118.1(3) . . ?
C105 C106 C110 121.7(3) . . ?
C101 C106 C110 120.2(2) . . ?
C112 C110 C113 106.2(3) . . ?
C112 C110 C106 111.4(2) . . ?
C113 C110 C106 112.2(2) . . ?
C112 C110 C111 109.9(3) . . ?
C113 C110 C111 108.2(3) . . ?
C106 C110 C111 108.9(2) . . ?
C110 C111 H11A 109.5 . . ?
C110 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C110 C112 H11D 109.5 . . ?
C110 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C110 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C110 C113 H11G 109.5 . . ?
C110 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C110 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C122 C120 C123 109.9(3) . . ?
C122 C120 C104 110.4(3) . . ?
C123 C120 C104 108.5(3) . . ?
C122 C120 C121 107.3(3) . . ?
C123 C120 C121 108.6(3) . . ?
C104 C120 C121 112.2(3) . . ?
C120 C121 H12J 109.5 . . ?
C120 C121 H12K 109.5 . . ?
H12J C121 H12K 109.5 . . ?
C120 C121 H12L 109.5 . . ?
H12J C121 H12L 109.5 . . ?
H12K C121 H12L 109.5 . . ?
C120 C122 H12D 109.5 . . ?
C120 C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
C120 C122 H12F 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
C120 C123 H12G 109.5 . . ?
C120 C123 H12H 109.5 . . ?
H12G C123 H12H 109.5 . . ?
C120 C123 H12I 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
N21 C21 C4 120.9(2) . . ?
N21 C21 C22 119.2(2) . . ?
C4 C21 C22 119.8(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N21 C23 C24 108.3(2) . . ?
N21 C23 H23A 110.0 . . ?
C24 C23 H23A 110.0 . . ?
N21 C23 H23B 110.0 . . ?
C24 C23 H23B 110.0 . . ?
H23A C23 H23B 108.4 . . ?
N22 C24 C26 108.3(2) . . ?
N22 C24 C25 112.2(2) . . ?
C26 C24 C25 111.8(3) . . ?
N22 C24 C23 104.7(2) . . ?
C26 C24 C23 110.9(2) . . ?
C25 C24 C23 108.7(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N22 C27 C202 127.0(3) . . ?
N22 C27 H27 116.5 . . ?
C202 C27 H27 116.5 . . ?
O22 C201 C202 122.2(2) . . ?
O22 C201 C206 120.2(3) . . ?
C202 C201 C206 117.7(2) . . ?
C203 C202 C201 120.9(3) . . ?
C203 C202 C27 116.6(3) . . ?
C201 C202 C27 122.5(3) . . ?
C204 C203 C202 121.9(3) . . ?
C204 C203 H203 119.1 . . ?
C202 C203 H203 119.1 . . ?
C203 C204 C205 116.4(3) . . ?
C203 C204 C220 123.3(3) . . ?
C205 C204 C220 120.2(3) . . ?
C206 C205 C204 125.1(3) . . ?
C206 C205 H205 117.4 . . ?
C204 C205 H205 117.4 . . ?
C205 C206 C201 118.0(3) . . ?
C205 C206 C210 122.3(3) . . ?
C201 C206 C210 119.6(3) . . ?
C211 C210 C213 110.0(3) . . ?
C211 C210 C206 109.9(3) . . ?
C213 C210 C206 110.4(2) . . ?
C211 C210 C212 108.0(3) . . ?
C213 C210 C212 107.0(3) . . ?
C206 C210 C212 111.4(3) . . ?
C210 C211 H21A 109.5 . . ?
C210 C211 H21B 109.5 . . ?
H21A C211 H21B 109.5 . . ?
C210 C211 H21C 109.5 . . ?
H21A C211 H21C 109.5 . . ?
H21B C211 H21C 109.5 . . ?
C210 C212 H21D 109.5 . . ?
C210 C212 H21E 109.5 . . ?
H21D C212 H21E 109.5 . . ?
C210 C212 H21F 109.5 . . ?
H21D C212 H21F 109.5 . . ?
H21E C212 H21F 109.5 . . ?
C210 C213 H21G 109.5 . . ?
C210 C213 H21H 109.5 . . ?
H21G C213 H21H 109.5 . . ?
C210 C213 H21I 109.5 . . ?
H21G C213 H21I 109.5 . . ?
H21H C213 H21I 109.5 . . ?
C221 C220 C223 112.7(4) . . ?
C221 C220 C204 112.5(3) . . ?
C223 C220 C204 112.0(3) . . ?
C221 C220 C222 104.9(5) . . ?
C223 C220 C222 106.2(4) . . ?
C204 C220 C222 108.0(4) . . ?
C220 C221 H22D 109.5 . . ?
C220 C221 H22E 109.5 . . ?
H22D C221 H22E 109.5 . . ?
C220 C221 H22F 109.5 . . ?
H22D C221 H22F 109.5 . . ?
H22E C221 H22F 109.5 . . ?
C220 C222 H22G 109.5 . . ?
C220 C222 H22H 109.5 . . ?
H22G C222 H22H 109.5 . . ?
C220 C222 H22I 109.5 . . ?
H22G C222 H22I 109.5 . . ?
H22H C222 H22I 109.5 . . ?
C220 C223 H22J 109.5 . . ?
C220 C223 H22K 109.5 . . ?
H22J C223 H22K 109.5 . . ?
C220 C223 H22L 109.5 . . ?
H22J C223 H22L 109.5 . . ?
H22K C223 H22L 109.5 . . ?
N31 C31 C6 120.3(2) . . ?
N31 C31 C32 120.1(2) . . ?
C6 C31 C32 119.5(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N31 C33 C34 108.4(2) . . ?
N31 C33 H33A 110.0 . . ?
C34 C33 H33A 110.0 . . ?
N31 C33 H33B 110.0 . . ?
C34 C33 H33B 110.0 . . ?
H33A C33 H33B 108.4 . . ?
N32 C34 C35 112.7(2) . . ?
N32 C34 C33 105.3(2) . . ?
C35 C34 C33 108.8(3) . . ?
N32 C34 C36 107.6(2) . . ?
C35 C34 C36 111.6(3) . . ?
C33 C34 C36 110.7(2) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N32 C37 C302 127.1(3) . . ?
N32 C37 H37 116.4 . . ?
C302 C37 H37 116.4 . . ?
O32 C301 C306 120.1(3) . . ?
O32 C301 C302 122.0(2) . . ?
C306 C301 C302 117.9(3) . . ?
C303 C302 C301 120.9(3) . . ?
C303 C302 C37 116.3(3) . . ?
C301 C302 C37 122.8(3) . . ?
C304 C303 C302 121.9(3) . . ?
C304 C303 H303 119.1 . . ?
C302 C303 H303 119.1 . . ?
C303 C304 C305 116.7(3) . . ?
C303 C304 C320 120.2(3) . . ?
C305 C304 C320 123.0(3) . . ?
C306 C305 C304 124.6(3) . . ?
C306 C305 H305 117.7 . . ?
C304 C305 H305 117.7 . . ?
C305 C306 C301 118.0(3) . . ?
C305 C306 C310 121.7(3) . . ?
C301 C306 C310 120.3(3) . . ?
C311 C310 C313 107.2(3) . . ?
C311 C310 C312 109.7(3) . . ?
C313 C310 C312 108.0(3) . . ?
C311 C310 C306 110.5(2) . . ?
C313 C310 C306 111.7(3) . . ?
C312 C310 C306 109.7(3) . . ?
C310 C311 H31A 109.5 . . ?
C310 C311 H31B 109.5 . . ?
H31A C311 H31B 109.5 . . ?
C310 C311 H31C 109.5 . . ?
H31A C311 H31C 109.5 . . ?
H31B C311 H31C 109.5 . . ?
C310 C312 H31D 109.5 . . ?
C310 C312 H31E 109.5 . . ?
H31D C312 H31E 109.5 . . ?
C310 C312 H31F 109.5 . . ?
H31D C312 H31F 109.5 . . ?
H31E C312 H31F 109.5 . . ?
C310 C313 H31G 109.5 . . ?
C310 C313 H31H 109.5 . . ?
H31G C313 H31H 109.5 . . ?
C310 C313 H31I 109.5 . . ?
H31G C313 H31I 109.5 . . ?
H31H C313 H31I 109.5 . . ?
C321 C320 C322 110.5(4) . . ?
C321 C320 C323 106.7(4) . . ?
C322 C320 C323 108.6(5) . . ?
C321 C320 C304 112.6(3) . . ?
C322 C320 C304 107.8(3) . . ?
C323 C320 C304 110.6(3) . . ?
C320 C321 H32D 109.5 . . ?
C320 C321 H32E 109.5 . . ?
H32D C321 H32E 109.5 . . ?
C320 C321 H32F 109.5 . . ?
H32D C321 H32F 109.5 . . ?
H32E C321 H32F 109.5 . . ?
C320 C322 H32G 109.5 . . ?
C320 C322 H32H 109.5 . . ?
H32G C322 H32H 109.5 . . ?
C320 C322 H32I 109.5 . . ?
H32G C322 H32I 109.5 . . ?
H32H C322 H32I 109.5 . . ?
C320 C323 H32J 109.5 . . ?
C320 C323 H32K 109.5 . . ?
H32J C323 H32K 109.5 . . ?
C320 C323 H32L 109.5 . . ?
H32J C323 H32L 109.5 . . ?
H32K C323 H32L 109.5 . . ?
C52 Fe2 C52 179.998(1) . 3_565 ?
C52 Fe2 C53 89.14(17) . . ?
C52 Fe2 C53 90.86(17) 3_565 . ?
C52 Fe2 C53 90.86(17) . 3_565 ?
C52 Fe2 C53 89.14(17) 3_565 3_565 ?
C53 Fe2 C53 180.0 . 3_565 ?
C52 Fe2 C51 91.14(17) . 3_565 ?
C52 Fe2 C51 88.86(17) 3_565 3_565 ?
C53 Fe2 C51 89.69(16) . 3_565 ?
C53 Fe2 C51 90.31(16) 3_565 3_565 ?
C52 Fe2 C51 88.85(17) . . ?
C52 Fe2 C51 91.15(17) 3_565 . ?
C53 Fe2 C51 90.31(16) . . ?
C53 Fe2 C51 89.69(16) 3_565 . ?
C51 Fe2 C51 180.0 3_565 . ?
N51 C51 Fe2 177.8(4) . . ?
N52 C52 Fe2 178.3(4) . . ?
N53 C53 Fe2 178.1(4) . . ?
O1M C1M H1MB 109.5 . . ?
O1M C1M H1MC 109.5 . . ?
H1MB C1M H1MC 109.5 . . ?
O1M C1M H1MD 109.5 . . ?
H1MB C1M H1MD 109.5 . . ?
H1MC C1M H1MD 109.5 . . ?
O2M C2M H2MB 109.5 . . ?
O2M C2M H2MC 109.5 . . ?
H2MB C2M H2MC 109.5 . . ?
O2M C2M H2MD 109.5 . . ?
H2MB C2M H2MD 109.5 . . ?
H2MC C2M H2MD 109.5 . . ?
O3M C3M H3MB 109.5 . . ?
O3M C3M H3MC 109.5 . . ?
H3MB C3M H3MC 109.5 . . ?
O3M C3M H3MD 109.5 . . ?
H3MB C3M H3MD 109.5 . . ?
H3MC C3M H3MD 109.5 . . ?
O4M C4M H4MB 109.5 . . ?
O4M C4M H4MC 109.5 . . ?
H4MB C4M H4MC 109.5 . . ?
O4M C4M H4MD 109.5 . . ?
H4MB C4M H4MD 109.5 . . ?
H4MC C4M H4MD 109.5 . . ?
O5M C5M H5MB 109.5 . . ?
O5M C5M H5MC 109.5 . . ?
H5MB C5M H5MC 109.5 . . ?
O5M C5M H5MD 109.5 . . ?
H5MB C5M H5MD 109.5 . . ?
H5MC C5M H5MD 109.5 . . ?
O6M C6M H6MB 109.5 . . ?
O6M C6M H6MC 109.5 . . ?
H6MB C6M H6MC 109.5 . . ?
O6M C6M H6MD 109.5 . . ?
H6MB C6M H6MD 109.5 . . ?
H6MC C6M H6MD 109.5 . . ?
O7M C7M H7MB 109.5 . . ?
O7M C7M H7MC 109.5 . . ?
H7MB C7M H7MC 109.5 . . ?
O7M C7M H7MD 109.5 . . ?
H7MB C7M H7MD 109.5 . . ?
H7MC C7M H7MD 109.5 . . ?
O8M C8M H8M1 109.5 . . ?
O8M C8M H8M2 109.5 . . ?
H8M1 C8M H8M2 109.5 . . ?
O8M C8M H8M3 109.5 . . ?
H8M1 C8M H8M3 109.5 . . ?
H8M2 C8M H8M3 109.5 . . ?
O9M C9M H9A 109.5 . . ?
O9M C9M H9B 109.5 . . ?
H9A C9M H9B 109.5 . . ?
O9M C9M H9C 109.5 . . ?
H9A C9M H9C 109.5 . . ?
H9B C9M H9C 109.5 . . ?
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 O12 1.8833(19) . ?
Mn1 O11 1.8942(18) . ?
Mn1 N12 1.988(2) . ?
Mn1 N11 1.991(2) . ?
Mn1 N41 2.185(2) . ?
Mn1 O401 2.305(2) . ?
Mn1 Fe1 5.1923(4) . ?
Mn1 Mn2 6.7403(6) . ?
Mn1 Mn3 6.7925(6) . ?
O401 C401 1.402(4) . ?
C401 H41B 0.9800 . ?
C401 H41C 0.9800 . ?
C401 H41D 0.9800 . ?
Mn2 O22 1.8851(19) . ?
Mn2 O21 1.8903(18) . ?
Mn2 N22 1.982(2) . ?
Mn2 N21 1.988(2) . ?
Mn2 N42 2.186(2) . ?
Mn2 O402 2.367(2) . ?
Mn2 Fe1 5.2080(4) . ?
Mn2 Mn3 6.7786(6) . ?
O402 C402 1.417(5) . ?
C402 H40A 0.9800 . ?
C402 H40B 0.9800 . ?
C402 H40C 0.9800 . ?
Mn3 O32 1.8822(19) . ?
Mn3 O31 1.8986(19) . ?
Mn3 N32 1.981(2) . ?
Mn3 N31 1.996(2) . ?
Mn3 N43 2.196(2) . ?
Mn3 O403 2.302(2) . ?
Mn3 Fe1 5.2155(4) . ?
O403 C403 1.399(5) . ?
C403 H43B 0.9800 . ?
C403 H43C 0.9800 . ?
C403 H43D 0.9800 . ?
O11 C1 1.314(3) . ?
O12 C101 1.326(3) . ?
O21 C3 1.315(3) . ?
O22 C201 1.317(3) . ?
O31 C5 1.317(3) . ?
O32 C301 1.319(3) . ?
N11 C11 1.299(3) . ?
N11 C13 1.473(3) . ?
N12 C17 1.283(4) . ?
N12 C14 1.502(4) . ?
N21 C21 1.299(3) . ?
N21 C23 1.470(3) . ?
N22 C27 1.289(4) . ?
N22 C24 1.503(3) . ?
N31 C31 1.295(3) . ?
N31 C33 1.475(3) . ?
N32 C37 1.287(4) . ?
N32 C34 1.496(3) . ?
Fe1 C41 1.927(3) 3_666 ?
Fe1 C41 1.927(3) . ?
Fe1 C43 1.929(3) 3_666 ?
Fe1 C43 1.929(3) . ?
Fe1 C42 1.931(3) 3_666 ?
Fe1 C42 1.931(3) . ?
N41 C41 1.153(4) . ?
N42 C42 1.153(4) . ?
N43 C43 1.144(4) . ?
C1 C2 1.420(4) . ?
C1 C6 1.421(4) . ?
C2 C3 1.425(4) . ?
C2 C11 1.462(4) . ?
C3 C4 1.416(4) . ?
C4 C5 1.427(4) . ?
C4 C21 1.459(4) . ?
C5 C6 1.418(4) . ?
C6 C31 1.468(4) . ?
C11 C12 1.511(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.530(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.524(4) . ?
C14 C16 1.535(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C102 1.444(4) . ?
C17 H17 0.9500 . ?
C101 C102 1.414(4) . ?
C101 C106 1.425(4) . ?
C102 C103 1.405(4) . ?
C103 C104 1.377(4) . ?
C103 H103 0.9500 . ?
C104 C105 1.407(4) . ?
C104 C120 1.537(4) . ?
C105 C106 1.394(4) . ?
C105 H105 0.9500 . ?
C106 C110 1.538(4) . ?
C110 C112 1.533(4) . ?
C110 C113 1.536(4) . ?
C110 C111 1.540(4) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C120 C122 1.520(5) . ?
C120 C123 1.528(5) . ?
C120 C121 1.538(5) . ?
C121 H12J 0.9800 . ?
C121 H12K 0.9800 . ?
C121 H12L 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C21 C22 1.512(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.536(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C26 1.525(5) . ?
C24 C25 1.531(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C202 1.436(4) . ?
C27 H27 0.9500 . ?
C201 C202 1.417(4) . ?
C201 C206 1.435(4) . ?
C202 C203 1.415(4) . ?
C203 C204 1.368(5) . ?
C203 H203 0.9500 . ?
C204 C205 1.406(5) . ?
C204 C220 1.539(4) . ?
C205 C206 1.380(4) . ?
C205 H205 0.9500 . ?
C206 C210 1.541(4) . ?
C210 C211 1.537(5) . ?
C210 C213 1.538(4) . ?
C210 C212 1.544(4) . ?
C211 H21A 0.9800 . ?
C211 H21B 0.9800 . ?
C211 H21C 0.9800 . ?
C212 H21D 0.9800 . ?
C212 H21E 0.9800 . ?
C212 H21F 0.9800 . ?
C213 H21G 0.9800 . ?
C213 H21H 0.9800 . ?
C213 H21I 0.9800 . ?
C220 C221 1.488(6) . ?
C220 C223 1.493(6) . ?
C220 C222 1.567(7) . ?
C221 H22D 0.9800 . ?
C221 H22E 0.9800 . ?
C221 H22F 0.9800 . ?
C222 H22G 0.9800 . ?
C222 H22H 0.9800 . ?
C222 H22I 0.9800 . ?
C223 H22J 0.9800 . ?
C223 H22K 0.9800 . ?
C223 H22L 0.9800 . ?
C31 C32 1.514(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.529(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.527(4) . ?
C34 C36 1.537(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C302 1.433(4) . ?
C37 H37 0.9500 . ?
C301 C306 1.423(4) . ?
C301 C302 1.425(4) . ?
C302 C303 1.403(4) . ?
C303 C304 1.377(4) . ?
C303 H303 0.9500 . ?
C304 C305 1.401(4) . ?
C304 C320 1.540(4) . ?
C305 C306 1.396(4) . ?
C305 H305 0.9500 . ?
C306 C310 1.542(4) . ?
C310 C311 1.534(4) . ?
C310 C313 1.538(4) . ?
C310 C312 1.538(4) . ?
C311 H31A 0.9800 . ?
C311 H31B 0.9800 . ?
C311 H31C 0.9800 . ?
C312 H31D 0.9800 . ?
C312 H31E 0.9800 . ?
C312 H31F 0.9800 . ?
C313 H31G 0.9800 . ?
C313 H31H 0.9800 . ?
C313 H31I 0.9800 . ?
C320 C321 1.506(5) . ?
C320 C322 1.512(6) . ?
C320 C323 1.523(6) . ?
C321 H32D 0.9800 . ?
C321 H32E 0.9800 . ?
C321 H32F 0.9800 . ?
C322 H32G 0.9800 . ?
C322 H32H 0.9800 . ?
C322 H32I 0.9800 . ?
C323 H32J 0.9800 . ?
C323 H32K 0.9800 . ?
C323 H32L 0.9800 . ?
Fe2 C52 1.938(4) . ?
Fe2 C52 1.938(4) 3_565 ?
Fe2 C53 1.939(4) . ?
Fe2 C53 1.939(4) 3_565 ?
Fe2 C51 1.940(4) 3_565 ?
Fe2 C51 1.940(4) . ?
C51 N51 1.148(5) . ?
C52 N52 1.147(5) . ?
C53 N53 1.144(5) . ?
O1M C1M 1.438(6) . ?
C1M H1MB 0.9800 . ?
C1M H1MC 0.9800 . ?
C1M H1MD 0.9800 . ?
O2M C2M 1.416(8) . ?
C2M H2MB 0.9800 . ?
C2M H2MC 0.9800 . ?
C2M H2MD 0.9800 . ?
O3M C3M 1.431(8) . ?
C3M H3MB 0.9800 . ?
C3M H3MC 0.9800 . ?
C3M H3MD 0.9800 . ?
O4M C4M 1.334(8) . ?
C4M H4MB 0.9800 . ?
C4M H4MC 0.9800 . ?
C4M H4MD 0.9800 . ?
O5M C5M 1.385(6) . ?
C5M H5MB 0.9800 . ?
C5M H5MC 0.9800 . ?
C5M H5MD 0.9800 . ?
O6M C6M 1.394(15) . ?
C6M H6MB 0.9800 . ?
C6M H6MC 0.9800 . ?
C6M H6MD 0.9800 . ?
O7M C7M 1.597(12) . ?
C7M H7MB 0.9800 . ?
C7M H7MC 0.9800 . ?
C7M H7MD 0.9800 . ?
O8M C8M 1.448(9) . ?
C8M H8M1 0.9800 . ?
C8M H8M2 0.9800 . ?
C8M H8M3 0.9800 . ?
O9M C9M 1.452(6) . ?
C9M H9A 0.9800 . ?
C9M H9B 0.9800 . ?
C9M H9C 0.9800 . ?
