#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:41:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179389 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/86/4328698.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_4328698
loop_
_publ_author_name
'Tapas Senapati'
'Céline Pichon'
'Rodica Ababei'
'Corine Mathonière'
'Rodolphe Clérac'
_publ_contact_author
;
        Rodolphe Clerac
        Centre de Recherche Paul Pascal
    115 avenue du Dr Schweitzer
        33600 PESSAC
    FRANCE
;
_publ_contact_author_email       clerac@crpp-bordeaux.cnrs.fr
_publ_contact_author_fax         '(33)5 56 84 56 00'
_publ_contact_author_phone       '(33)5 56 84 56 50'
_publ_section_title
;
 Cyanido-Bridged Fe(III)-Mn(III) Heterobimetallic Materials Built From
 Mn(III) Schiff Base Complexes and Di- or Tri-Cyanido Fe(III) Precursors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3796
_journal_page_last               3812
_journal_paper_doi               10.1021/ic2027708
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C80 H68 Fe2 Mn2 N16 O8, 2(C H4 O)'
_chemical_formula_sum            'C82 H76 Fe2 Mn2 N16 O10'
_chemical_formula_weight         1667.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.54(3)
_cell_angle_beta                 91.50(3)
_cell_angle_gamma                105.14(3)
_cell_formula_units_Z            4
_cell_length_a                   17.205(3)
_cell_length_b                   17.308(4)
_cell_length_c                   25.966(5)
_cell_measurement_temperature    150(2)
_cell_volume                     7457(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            47311
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_T_max  0.8979
_exptl_absorpt_correction_T_min  0.8524
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       block
_exptl_crystal_F_000             3448
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.132
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.268
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2041
_refine_ls_number_reflns         26918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.268
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.0896
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0611P)²+59.4875P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2283
_refine_ls_wR_factor_ref         0.2506
_reflns_number_gt                20744
_reflns_number_total             26918
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2027708_si_007.cif
_cod_data_source_block           Compound_7
_cod_database_code               4328698
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 1.38423(6) 0.48866(6) 0.11150(4) 0.021 Uani 1 1 d .
Fe2 Fe 0.87390(6) -0.00107(6) 0.11184(4) 0.019 Uani 1 1 d .
Fe3 Fe 0.24788(6) -0.11807(6) 0.39111(4) 0.017 Uani 1 1 d .
Fe4 Fe 0.76398(6) 0.35974(6) 0.38636(4) 0.018 Uani 1 1 d .
Mn1 Mn 1.13866(6) 0.23294(6) 0.12151(4) 0.014 Uani 1 1 d .
Mn2 Mn 0.63483(6) -0.25916(6) 0.11916(4) 0.014 Uani 1 1 d .
Mn3 Mn 1.01435(6) 0.61230(6) 0.37999(4) 0.014 Uani 1 1 d .
Mn4 Mn 0.51200(6) 0.11337(6) 0.38022(4) 0.015 Uani 1 1 d .
O1 O 1.2593(4) 0.6487(4) 0.1377(3) 0.051 Uani 1 1 d .
O2 O 1.4682(3) 0.3737(4) 0.2232(2) 0.035 Uani 1 1 d .
O3 O 1.0684(3) 0.2686(3) 0.07621(17) 0.019 Uani 1 1 d .
O4 O 1.1967(3) 0.2039(3) 0.06695(17) 0.019 Uani 1 1 d .
O5 O 0.7642(4) 0.1751(4) 0.1326(3) 0.050 Uani 1 1 d .
O6 O 0.9240(4) -0.1340(4) 0.2256(2) 0.042 Uani 1 1 d .
O7 O 0.5634(3) -0.2203(3) 0.07639(18) 0.023 Uani 1 1 d .
O8 O 0.6937(3) -0.2844(3) 0.06388(18) 0.019 Uani 1 1 d .
O9 O 0.0761(4) -0.0018(4) 0.3756(3) 0.047 Uani 1 1 d .
O10 O 0.3514(4) -0.2019(3) 0.27355(19) 0.032 Uani 1 1 d .
O11 O 0.9631(3) 0.6742(3) 0.42217(18) 0.023 Uani 1 1 d .
O12 O 1.0475(3) 0.5613(3) 0.43634(17) 0.021 Uani 1 1 d .
O13 O 0.8994(3) 0.2967(4) 0.2776(2) 0.037 Uani 1 1 d .
O14 O 0.4841(3) 0.1873(3) 0.42628(18) 0.019 Uani 1 1 d .
O15 O 0.5356(3) 0.0498(3) 0.43357(18) 0.018 Uani 1 1 d .
O16 O 0.6010(4) 0.4820(4) 0.3568(2) 0.042 Uani 1 1 d .
O17 O 0.5999(5) 0.1303(5) 0.1064(4) 0.078 Uani 1 1 d .
H17 H 0.6468 0.1482 0.1167 0.117 Uiso 1 1 calc R
O18 O 0.1293(5) 0.1615(4) 0.3972(3) 0.066 Uani 1 1 d .
H18 H 0.0973 0.1374 0.4178 0.099 Uiso 1 1 calc R
O19 O 0.1042(6) 0.6398(5) 0.0971(4) 0.079 Uani 1 1 d .
H19 H 0.1063 0.6461 0.1285 0.119 Uiso 1 1 calc R
O20 O 0.6110(6) 0.6386(5) 0.3958(4) 0.085 Uani 1 1 d .
H20 H 0.6020 0.5955 0.3798 0.127 Uiso 1 1 calc R
N1 N 1.2215(4) 0.3589(4) 0.1190(2) 0.023 Uani 1 1 d .
N2 N 1.0497(4) 0.1070(4) 0.1120(2) 0.028 Uani 1 1 d .
N3 N 0.7137(4) -0.1321(4) 0.1170(2) 0.025 Uani 1 1 d .
N4 N 0.5492(4) -0.3848(4) 0.1037(2) 0.028 Uani 1 1 d .
N5 N 1.4293(3) 0.3985(3) 0.0901(2) 0.021 Uani 1 1 d .
N6 N 1.4148(4) 0.4625(3) 0.1784(2) 0.024 Uani 1 1 d .
N7 N 1.3429(4) 0.5645(4) 0.1472(2) 0.025 Uani 1 1 d .
N8 N 1.3485(4) 0.5391(3) 0.0498(2) 0.024 Uani 1 1 d .
N9 N 1.0868(3) 0.2599(3) 0.1847(2) 0.016 Uani 1 1 d .
N10 N 1.2020(3) 0.1927(4) 0.1750(2) 0.020 Uani 1 1 d .
N11 N 0.9142(3) -0.0951(3) 0.0926(2) 0.020 Uani 1 1 d .
N12 N 0.8908(4) -0.0322(4) 0.1796(2) 0.022 Uani 1 1 d .
N13 N 0.8323(4) 0.0773(4) 0.1458(2) 0.025 Uani 1 1 d .
N14 N 0.8493(4) 0.0537(4) 0.0492(2) 0.024 Uani 1 1 d .
N15 N 0.5827(3) -0.2355(3) 0.1833(2) 0.017 Uani 1 1 d .
N16 N 0.6944(3) -0.3084(3) 0.1706(2) 0.018 Uani 1 1 d .
N17 N 0.1993(4) -0.0901(3) 0.4556(2) 0.024 Uani 1 1 d .
N18 N 0.1677(3) -0.0767(3) 0.3593(2) 0.023 Uani 1 1 d .
N19 N 0.2707(3) -0.1417(3) 0.3226(2) 0.020 Uani 1 1 d .
N20 N 0.3413(3) -0.1626(3) 0.4078(2) 0.018 Uani 1 1 d .
N21 N 1.1308(4) 0.7122(4) 0.3957(2) 0.030 Uani 1 1 d .
N22 N 0.9845(4) 0.6595(3) 0.3152(2) 0.020 Uani 1 1 d .
N23 N 1.0703(4) 0.5590(4) 0.3293(2) 0.022 Uani 1 1 d .
N24 N 0.8963(4) 0.5187(4) 0.3800(2) 0.030 Uani 1 1 d .
N25 N 0.7083(3) 0.3926(3) 0.4464(2) 0.021 Uani 1 1 d .
N26 N 0.6901(3) 0.4024(3) 0.3491(2) 0.021 Uani 1 1 d .
N27 N 0.7967(3) 0.3351(3) 0.3204(2) 0.019 Uani 1 1 d .
N28 N 0.8553(3) 0.3169(3) 0.4094(2) 0.020 Uani 1 1 d .
N29 N 0.6446(4) 0.1905(4) 0.3900(2) 0.025 Uani 1 1 d .
N30 N 0.4917(3) 0.1711(3) 0.3181(2) 0.016 Uani 1 1 d .
N32 N 0.5455(3) 0.0461(3) 0.3266(2) 0.017 Uani 1 1 d .
N33 N 0.3803(4) 0.0415(4) 0.3835(2) 0.022 Uani 1 1 d .
C1 C 1.4286(4) 0.3626(4) 0.0438(3) 0.024 Uani 1 1 d .
H1 H 1.4053 0.3819 0.0159 0.029 Uiso 1 1 calc R
C2 C 1.4608(5) 0.2979(5) 0.0355(3) 0.030 Uani 1 1 d .
H2 H 1.4581 0.2737 0.0028 0.036 Uiso 1 1 calc R
C3 C 1.4970(5) 0.2701(5) 0.0767(3) 0.033 Uani 1 1 d .
H3 H 1.5214 0.2286 0.0717 0.039 Uiso 1 1 calc R
C4 C 1.4968(5) 0.3043(5) 0.1251(3) 0.029 Uani 1 1 d .
H4 H 1.5203 0.2858 0.1532 0.035 Uiso 1 1 calc R
C5 C 1.4607(4) 0.3675(4) 0.1313(3) 0.023 Uani 1 1 d .
C6 C 1.4490(4) 0.4013(4) 0.1830(3) 0.025 Uani 1 1 d .
C7 C 1.3925(5) 0.5065(4) 0.2184(3) 0.027 Uani 1 1 d .
C8 C 1.4091(6) 0.5005(5) 0.2714(3) 0.037 Uani 1 1 d .
H8 H 1.4363 0.4639 0.2828 0.045 Uiso 1 1 calc R
C9 C 1.3841(6) 0.5501(6) 0.3061(3) 0.044 Uani 1 1 d .
H9 H 1.3961 0.5477 0.3410 0.053 Uiso 1 1 calc R
C10 C 1.3419(6) 0.6025(5) 0.2901(3) 0.041 Uani 1 1 d .
H10 H 1.3237 0.6331 0.3147 0.049 Uiso 1 1 calc R
C11 C 1.3252(5) 0.6118(5) 0.2374(3) 0.037 Uani 1 1 d .
H11 H 1.2984 0.6491 0.2268 0.044 Uiso 1 1 calc R
C12 C 1.3512(5) 0.5619(5) 0.2016(3) 0.030 Uani 1 1 d .
C13 C 1.3010(5) 0.6058(5) 0.1213(3) 0.034 Uani 1 1 d .
C14 C 1.3091(5) 0.5939(4) 0.0637(3) 0.029 Uani 1 1 d .
C15 C 1.2834(5) 0.6408(5) 0.0283(4) 0.039 Uani 1 1 d .
H15 H 1.2569 0.6786 0.0389 0.047 Uiso 1 1 calc R
C16 C 1.2978(5) 0.6305(5) -0.0238(3) 0.038 Uani 1 1 d .
H16 H 1.2810 0.6613 -0.0484 0.046 Uiso 1 1 calc R
C17 C 1.3371(5) 0.5745(5) -0.0379(3) 0.032 Uani 1 1 d .
H17A H 1.3476 0.5666 -0.0724 0.038 Uiso 1 1 calc R
C18 C 1.3609(5) 0.5298(5) -0.0002(3) 0.030 Uani 1 1 d .
H18A H 1.3868 0.4913 -0.0102 0.036 Uiso 1 1 calc R
C19 C 1.2802(4) 0.4084(4) 0.1133(3) 0.021 Uani 1 1 d .
C20 C 1.4890(5) 0.5645(4) 0.1040(3) 0.025 Uani 1 1 d .
C21 C 1.2446(4) 0.1554(4) 0.0676(3) 0.016 Uani 1 1 d .
C22 C 1.2782(4) 0.1393(4) 0.0217(3) 0.021 Uani 1 1 d .
H22 H 1.2663 0.1629 -0.0082 0.025 Uiso 1 1 calc R
C23 C 1.3291(5) 0.0890(4) 0.0195(3) 0.027 Uani 1 1 d .
H23 H 1.3499 0.0785 -0.0119 0.032 Uiso 1 1 calc R
C24 C 1.3491(5) 0.0541(5) 0.0638(3) 0.034 Uani 1 1 d .
H24 H 1.3833 0.0205 0.0623 0.041 Uiso 1 1 calc R
C25 C 1.3179(5) 0.0698(5) 0.1097(3) 0.030 Uani 1 1 d .
H25 H 1.3309 0.0459 0.1392 0.037 Uiso 1 1 calc R
C26 C 1.2667(4) 0.1209(4) 0.1135(3) 0.023 Uani 1 1 d .
C27 C 1.2458(4) 0.1445(4) 0.1639(3) 0.024 Uani 1 1 d .
H27 H 1.2662 0.1223 0.1917 0.029 Uiso 1 1 calc R
C28 C 1.1980(4) 0.2234(4) 0.2292(3) 0.022 Uani 1 1 d .
C29 C 1.2196(5) 0.1677(5) 0.2691(3) 0.027 Uani 1 1 d .
H29A H 1.1874 0.1140 0.2621 0.040 Uiso 1 1 calc R
H29B H 1.2094 0.1853 0.3030 0.040 Uiso 1 1 calc R
H29C H 1.2756 0.1691 0.2670 0.040 Uiso 1 1 calc R
C30 C 1.1078(5) 0.2910(5) 0.2792(3) 0.030 Uani 1 1 d .
H30A H 1.1380 0.3437 0.2705 0.045 Uiso 1 1 calc R
H30B H 1.1304 0.2758 0.3103 0.045 Uiso 1 1 calc R
H30C H 1.0527 0.2911 0.2843 0.045 Uiso 1 1 calc R
C31 C 1.1113(4) 0.2309(4) 0.2349(3) 0.021 Uani 1 1 d .
C32 C 1.0509(4) 0.1509(5) 0.2442(3) 0.029 Uani 1 1 d .
H32A H 0.9971 0.1566 0.2401 0.043 Uiso 1 1 calc R
H32B H 1.0591 0.1347 0.2786 0.043 Uiso 1 1 calc R
H32C H 1.0586 0.1110 0.2198 0.043 Uiso 1 1 calc R
C33 C 1.0275(4) 0.2943(4) 0.1830(3) 0.021 Uani 1 1 d .
H33 H 1.0049 0.3018 0.2143 0.026 Uiso 1 1 calc R
C34 C 0.9939(4) 0.3213(4) 0.1385(3) 0.021 Uani 1 1 d .
C35 C 0.9336(5) 0.3625(5) 0.1470(3) 0.030 Uani 1 1 d .
H35 H 0.9197 0.3713 0.1806 0.036 Uiso 1 1 calc R
C36 C 0.8954(5) 0.3895(5) 0.1073(3) 0.035 Uani 1 1 d .
H36 H 0.8559 0.4161 0.1137 0.042 Uiso 1 1 calc R
C37 C 0.9169(5) 0.3764(5) 0.0569(3) 0.029 Uani 1 1 d .
H37 H 0.8913 0.3946 0.0296 0.034 Uiso 1 1 calc R
C38 C 0.9753(4) 0.3369(4) 0.0467(3) 0.022 Uani 1 1 d .
H38 H 0.9888 0.3294 0.0128 0.027 Uiso 1 1 calc R
C39 C 1.0149(4) 0.3077(4) 0.0874(3) 0.019 Uani 1 1 d .
C40 C 0.9856(4) 0.0668(4) 0.1096(3) 0.021 Uani 1 1 d .
C41 C 0.8654(5) 0.0426(5) -0.0007(3) 0.028 Uani 1 1 d .
H41 H 0.8868 0.0002 -0.0095 0.034 Uiso 1 1 calc R
C42 C 0.8516(5) 0.0912(5) -0.0390(3) 0.037 Uani 1 1 d .
H42 H 0.8627 0.0814 -0.0731 0.045 Uiso 1 1 calc R
C43 C 0.8201(6) 0.1561(6) -0.0254(4) 0.045 Uani 1 1 d .
H43 H 0.8117 0.1913 -0.0500 0.054 Uiso 1 1 calc R
C44 C 0.8024(6) 0.1657(6) 0.0250(4) 0.046 Uani 1 1 d .
H44 H 0.7795 0.2068 0.0345 0.055 Uiso 1 1 calc R
C45 C 0.8178(5) 0.1157(4) 0.0615(3) 0.029 Uani 1 1 d .
C46 C 0.8021(5) 0.1270(5) 0.1174(3) 0.032 Uani 1 1 d .
C47 C 0.8298(5) 0.0715(4) 0.1995(3) 0.028 Uani 1 1 d .
C48 C 0.7978(5) 0.1180(5) 0.2337(3) 0.036 Uani 1 1 d .
H48 H 0.7748 0.1573 0.2214 0.043 Uiso 1 1 calc R
C49 C 0.8005(6) 0.1051(5) 0.2862(4) 0.043 Uani 1 1 d .
H49 H 0.7789 0.1355 0.3091 0.052 Uiso 1 1 calc R
C50 C 0.8349(6) 0.0477(5) 0.3043(3) 0.042 Uani 1 1 d .
H50 H 0.8368 0.0400 0.3395 0.050 Uiso 1 1 calc R
C51 C 0.8669(5) 0.0009(5) 0.2710(3) 0.034 Uani 1 1 d .
H51 H 0.8906 -0.0373 0.2841 0.041 Uiso 1 1 calc R
C52 C 0.8635(4) 0.0112(4) 0.2183(3) 0.027 Uani 1 1 d .
C53 C 0.9172(5) -0.0981(5) 0.1854(3) 0.030 Uani 1 1 d .
C54 C 0.9351(4) -0.1307(4) 0.1342(3) 0.023 Uani 1 1 d .
C55 C 0.9686(5) -0.1952(5) 0.1305(3) 0.027 Uani 1 1 d .
H55 H 0.9848 -0.2164 0.1602 0.033 Uiso 1 1 calc R
C56 C 0.9777(5) -0.2278(5) 0.0829(3) 0.030 Uani 1 1 d .
H56 H 1.0005 -0.2708 0.0794 0.036 Uiso 1 1 calc R
C57 C 0.9514(5) -0.1935(5) 0.0402(3) 0.030 Uani 1 1 d .
H57 H 0.9540 -0.2153 0.0074 0.036 Uiso 1 1 calc R
C58 C 0.9217(5) -0.1283(4) 0.0460(3) 0.026 Uani 1 1 d .
H58 H 0.9060 -0.1058 0.0167 0.031 Uiso 1 1 calc R
C59 C 0.7677(4) -0.0793(4) 0.1105(3) 0.021 Uani 1 1 d .
C60 C 0.7444(4) -0.3296(4) 0.0626(3) 0.019 Uani 1 1 d .
C61 C 0.7751(4) -0.3465(4) 0.0149(3) 0.020 Uani 1 1 d .
H61 H 0.7594 -0.3251 -0.0149 0.024 Uiso 1 1 calc R
C62 C 0.8273(4) -0.3934(4) 0.0118(3) 0.022 Uani 1 1 d .
H62 H 0.8470 -0.4031 -0.0200 0.026 Uiso 1 1 calc R
C63 C 0.8518(5) -0.4272(4) 0.0552(3) 0.028 Uani 1 1 d .
H63 H 0.8869 -0.4597 0.0523 0.033 Uiso 1 1 calc R
C64 C 0.8237(5) -0.4119(4) 0.1023(3) 0.026 Uani 1 1 d .
H64 H 0.8407 -0.4336 0.1315 0.031 Uiso 1 1 calc R
C65 C 0.7689(4) -0.3633(4) 0.1072(3) 0.019 Uani 1 1 d .
C66 C 0.7429(4) -0.3513(4) 0.1576(3) 0.023 Uani 1 1 d .
H66 H 0.7627 -0.3768 0.1840 0.027 Uiso 1 1 calc R
C67 C 0.7339(5) -0.3100(6) 0.2640(3) 0.036 Uani 1 1 d .
H67A H 0.7455 -0.3614 0.2633 0.054 Uiso 1 1 calc R
H67B H 0.7182 -0.2983 0.2979 0.054 Uiso 1 1 calc R
H67C H 0.7810 -0.2696 0.2552 0.054 Uiso 1 1 calc R
C68 C 0.6654(5) -0.3113(5) 0.2252(3) 0.028 Uani 1 1 d .
C69 C 0.5988(5) -0.3898(5) 0.2294(3) 0.035 Uani 1 1 d .
H69A H 0.5497 -0.3840 0.2136 0.053 Uiso 1 1 calc R
H69B H 0.5905 -0.4016 0.2650 0.053 Uiso 1 1 calc R
H69C H 0.6147 -0.4327 0.2121 0.053 Uiso 1 1 calc R
C70 C 0.6297(5) -0.2396(5) 0.2326(3) 0.025 Uani 1 1 d .
C71 C 0.6988(5) -0.1616(5) 0.2383(3) 0.034 Uani 1 1 d .
H71A H 0.7369 -0.1614 0.2119 0.051 Uiso 1 1 calc R
H71B H 0.7252 -0.1588 0.2716 0.051 Uiso 1 1 calc R
H71C H 0.6770 -0.1162 0.2348 0.051 Uiso 1 1 calc R
C72 C 0.5799(5) -0.2453(5) 0.2801(3) 0.028 Uani 1 1 d .
H72A H 0.5632 -0.1969 0.2849 0.042 Uiso 1 1 calc R
H72B H 0.6115 -0.2527 0.3096 0.042 Uiso 1 1 calc R
H72C H 0.5332 -0.2900 0.2758 0.042 Uiso 1 1 calc R
C73 C 0.5164(4) -0.2152(4) 0.1839(3) 0.022 Uani 1 1 d .
H73 H 0.4944 -0.2121 0.2160 0.026 Uiso 1 1 calc R
C74 C 0.4720(4) -0.1964(4) 0.1398(3) 0.022 Uani 1 1 d .
C75 C 0.4020(5) -0.1718(5) 0.1495(3) 0.036 Uani 1 1 d .
H75 H 0.3839 -0.1726 0.1830 0.043 Uiso 1 1 calc R
C76 C 0.3602(5) -0.1467(6) 0.1110(3) 0.041 Uani 1 1 d .
H76 H 0.3143 -0.1299 0.1180 0.049 Uiso 1 1 calc R
C77 C 0.3873(5) -0.1465(5) 0.0606(3) 0.034 Uani 1 1 d .
H77 H 0.3588 -0.1298 0.0340 0.041 Uiso 1 1 calc R
C78 C 0.4548(5) -0.1702(5) 0.0497(3) 0.027 Uani 1 1 d .
H78 H 0.4717 -0.1694 0.0160 0.033 Uiso 1 1 calc R
C79 C 0.4991(4) -0.1961(4) 0.0890(3) 0.020 Uani 1 1 d .
C80 C 0.2137(5) -0.1057(4) 0.5046(3) 0.028 Uani 1 1 d .
H80 H 0.2556 -0.1287 0.5121 0.033 Uiso 1 1 calc R
C81 C 0.1679(5) -0.0887(5) 0.5448(3) 0.037 Uani 1 1 d .
H81 H 0.1780 -0.1015 0.5785 0.044 Uiso 1 1 calc R
C82 C 0.1064(6) -0.0518(6) 0.5334(4) 0.049 Uani 1 1 d .
H82 H 0.0748 -0.0398 0.5594 0.059 Uiso 1 1 calc R
C83 C 0.0935(6) -0.0337(6) 0.4833(4) 0.045 Uani 1 1 d .
H83 H 0.0538 -0.0080 0.4751 0.054 Uiso 1 1 calc R
C84 C 0.1404(5) -0.0540(5) 0.4448(3) 0.032 Uani 1 1 d .
C85 C 0.1235(5) -0.0409(5) 0.3889(3) 0.032 Uani 1 1 d .
C86 C 0.1675(5) -0.0794(4) 0.3053(3) 0.028 Uani 1 1 d .
C87 C 0.1160(5) -0.0510(5) 0.2723(3) 0.035 Uani 1 1 d .
H87 H 0.0772 -0.0281 0.2857 0.042 Uiso 1 1 calc R
C88 C 0.1240(6) -0.0578(6) 0.2190(4) 0.044 Uani 1 1 d .
H88 H 0.0915 -0.0377 0.1967 0.053 Uiso 1 1 calc R
C89 C 0.1799(6) -0.0943(6) 0.1992(4) 0.048 Uani 1 1 d .
H89 H 0.1840 -0.0991 0.1637 0.057 Uiso 1 1 calc R
C91 C 0.2243(4) -0.1170(4) 0.2845(3) 0.024 Uani 1 1 d .
C92 C 0.3294(4) -0.1793(4) 0.3146(3) 0.023 Uani 1 1 d .
C93 C 0.3684(4) -0.1908(4) 0.3648(3) 0.020 Uani 1 1 d .
C94 C 0.4322(4) -0.2249(4) 0.3670(3) 0.025 Uani 1 1 d .
H94 H 0.4492 -0.2450 0.3369 0.030 Uiso 1 1 calc R
C95 C 0.4714(5) -0.2296(5) 0.4142(3) 0.028 Uani 1 1 d .
H95 H 0.5138 -0.2537 0.4163 0.034 Uiso 1 1 calc R
C96 C 0.4451(5) -0.1971(4) 0.4578(3) 0.026 Uani 1 1 d .
H96 H 0.4708 -0.1971 0.4897 0.031 Uiso 1 1 calc R
C97 C 0.3802(4) -0.1648(4) 0.4527(3) 0.020 Uani 1 1 d .
H97 H 0.3625 -0.1435 0.4821 0.024 Uiso 1 1 calc R
C98 C 0.3284(4) -0.0139(4) 0.3898(3) 0.019 Uani 1 1 d .
C102 C 0.8776(5) 0.8417(5) 0.4376(3) 0.031 Uani 1 1 d .
H102 H 0.8591 0.8686 0.4641 0.037 Uiso 1 1 calc R
C103 C 0.8751(6) 0.8676(5) 0.3869(3) 0.042 Uani 1 1 d .
H103 H 0.8546 0.9109 0.3798 0.050 Uiso 1 1 calc R
C104 C 0.9030(6) 0.8283(5) 0.3484(3) 0.038 Uani 1 1 d .
H104 H 0.9019 0.8456 0.3148 0.045 Uiso 1 1 calc R
C105 C 0.9337(4) 0.7619(4) 0.3584(3) 0.022 Uani 1 1 d .
C106 C 0.9565(4) 0.7215(4) 0.3149(3) 0.023 Uani 1 1 d .
H106 H 0.9504 0.7424 0.2828 0.028 Uiso 1 1 calc R
C107 C 0.9964(6) 0.6163(5) 0.2665(3) 0.035 Uani 1 1 d .
C108 C 0.9947(6) 0.6639(5) 0.2194(3) 0.034 Uani 1 1 d .
H10A H 0.9420 0.6722 0.2144 0.052 Uiso 1 1 calc R
H10B H 1.0072 0.6353 0.1899 0.052 Uiso 1 1 calc R
H10C H 1.0338 0.7148 0.2238 0.052 Uiso 1 1 calc R
C109 C 0.9228(6) 0.5394(5) 0.2593(4) 0.043 Uani 1 1 d .
H10D H 0.8769 0.5490 0.2760 0.064 Uiso 1 1 calc R
H10E H 0.9368 0.4945 0.2743 0.064 Uiso 1 1 calc R
H10F H 0.9100 0.5281 0.2232 0.064 Uiso 1 1 calc R
C110 C 1.0731(6) 0.5885(5) 0.2748(3) 0.037 Uani 1 1 d .
C111 C 1.1463(5) 0.6654(6) 0.2729(3) 0.040 Uani 1 1 d .
H11A H 1.1339 0.7091 0.2915 0.061 Uiso 1 1 calc R
H11B H 1.1561 0.6793 0.2377 0.061 Uiso 1 1 calc R
H11C H 1.1935 0.6545 0.2883 0.061 Uiso 1 1 calc R
C112 C 1.0848(5) 0.5267(5) 0.2357(3) 0.032 Uani 1 1 d .
H11D H 1.1389 0.5215 0.2391 0.048 Uiso 1 1 calc R
H11E H 1.0756 0.5433 0.2016 0.048 Uiso 1 1 calc R
H11F H 1.0475 0.4761 0.2415 0.048 Uiso 1 1 calc R
C113 C 1.1144(5) 0.5128(4) 0.3419(3) 0.025 Uani 1 1 d .
H113 H 1.1415 0.4951 0.3153 0.030 Uiso 1 1 calc R
C114 C 1.1268(4) 0.4848(4) 0.3927(3) 0.020 Uani 1 1 d .
C115 C 1.1760(5) 0.4316(5) 0.3976(3) 0.027 Uani 1 1 d .
H115 H 1.2004 0.4167 0.3687 0.033 Uiso 1 1 calc R
C116 C 1.1881(5) 0.4021(5) 0.4441(3) 0.032 Uani 1 1 d .
H116 H 1.2202 0.3666 0.4467 0.038 Uiso 1 1 calc R
C117 C 1.1533(4) 0.4239(4) 0.4881(3) 0.025 Uani 1 1 d .
H117 H 1.1624 0.4031 0.5197 0.030 Uiso 1 1 calc R
C118 C 1.1053(4) 0.4765(4) 0.4848(3) 0.021 Uani 1 1 d .
H118 H 1.0813 0.4901 0.5141 0.025 Uiso 1 1 calc R
C119 C 1.0921(4) 0.5098(4) 0.4373(3) 0.018 Uani 1 1 d .
C120 C 0.8444(5) 0.4628(4) 0.3864(3) 0.025 Uani 1 1 d .
C121 C 0.7146(5) 0.3786(4) 0.4971(3) 0.024 Uani 1 1 d .
H121 H 0.7526 0.3525 0.5080 0.029 Uiso 1 1 calc R
C122 C 0.6673(5) 0.4014(5) 0.5330(3) 0.030 Uani 1 1 d .
H122 H 0.6738 0.3910 0.5676 0.036 Uiso 1 1 calc R
C123 C 0.6105(5) 0.4394(5) 0.5180(3) 0.036 Uani 1 1 d .
H123 H 0.5777 0.4547 0.5420 0.044 Uiso 1 1 calc R
C124 C 0.6031(5) 0.4546(5) 0.4665(3) 0.036 Uani 1 1 d .
H124 H 0.5653 0.4808 0.4553 0.043 Uiso 1 1 calc R
C125 C 0.6519(5) 0.4307(4) 0.4318(3) 0.026 Uani 1 1 d .
C126 C 0.6434(5) 0.4421(4) 0.3754(3) 0.028 Uani 1 1 d .
C127 C 0.6977(5) 0.3994(4) 0.2948(3) 0.026 Uani 1 1 d .
C128 C 0.6531(5) 0.4279(5) 0.2590(3) 0.032 Uani 1 1 d .
H128 H 0.6156 0.4548 0.2693 0.038 Uiso 1 1 calc R
C129 C 0.6651(6) 0.4157(5) 0.2062(3) 0.040 Uani 1 1 d .
H129 H 0.6362 0.4357 0.1815 0.048 Uiso 1 1 calc R
C130 C 0.7200(5) 0.3737(5) 0.1908(3) 0.035 Uani 1 1 d .
H130 H 0.7260 0.3642 0.1559 0.042 Uiso 1 1 calc R
C131 C 0.7655(5) 0.3464(5) 0.2271(3) 0.028 Uani 1 1 d .
H131 H 0.8026 0.3190 0.2166 0.034 Uiso 1 1 calc R
C132 C 0.7561(4) 0.3595(4) 0.2790(3) 0.024 Uani 1 1 d .
C133 C 0.8625(5) 0.3068(4) 0.3167(3) 0.026 Uani 1 1 d .
C134 C 0.8912(4) 0.2908(4) 0.3693(3) 0.023 Uani 1 1 d .
C135 C 0.9550(5) 0.2559(5) 0.3763(3) 0.027 Uani 1 1 d .
H135 H 0.9763 0.2349 0.3483 0.033 Uiso 1 1 calc R
C136 C 0.9858(5) 0.2531(5) 0.4253(3) 0.032 Uani 1 1 d .
H136 H 1.0293 0.2314 0.4307 0.038 Uiso 1 1 calc R
C137 C 0.9521(5) 0.2825(5) 0.4664(3) 0.033 Uani 1 1 d .
H137 H 0.9726 0.2813 0.4998 0.039 Uiso 1 1 calc R
C138 C 0.8870(5) 0.3141(5) 0.4572(3) 0.027 Uani 1 1 d .
H138 H 0.8644 0.3340 0.4850 0.032 Uiso 1 1 calc R
C139 C 0.6900(4) 0.2529(4) 0.3908(3) 0.020 Uani 1 1 d .
C140 C 0.4508(4) 0.2456(4) 0.4156(3) 0.017 Uani 1 1 d .
C141 C 0.4232(5) 0.2860(4) 0.4566(3) 0.025 Uani 1 1 d .
H141 H 0.4273 0.2695 0.4901 0.030 Uiso 1 1 calc R
C142 C 0.3905(5) 0.3491(5) 0.4479(3) 0.034 Uani 1 1 d .
H142 H 0.3735 0.3749 0.4756 0.040 Uiso 1 1 calc R
C143 C 0.3826(5) 0.3746(5) 0.3982(3) 0.037 Uani 1 1 d .
H143 H 0.3599 0.4170 0.3924 0.044 Uiso 1 1 calc R
C144 C 0.4087(5) 0.3365(5) 0.3579(3) 0.035 Uani 1 1 d .
H144 H 0.4038 0.3538 0.3247 0.042 Uiso 1 1 calc R
C145 C 0.4427(4) 0.2718(4) 0.3653(3) 0.022 Uani 1 1 d .
C146 C 0.4664(4) 0.2353(4) 0.3201(3) 0.023 Uani 1 1 d .
H146 H 0.4633 0.2603 0.2891 0.028 Uiso 1 1 calc R
C147 C 0.5168(4) 0.1438(4) 0.2667(3) 0.022 Uani 1 1 d .
C148 C 0.4625(5) 0.1556(5) 0.2227(3) 0.033 Uani 1 1 d .
H14A H 0.4074 0.1307 0.2301 0.049 Uiso 1 1 calc R
H14B H 0.4763 0.1318 0.1916 0.049 Uiso 1 1 calc R
H14C H 0.4692 0.2119 0.2184 0.049 Uiso 1 1 calc R
C149 C 0.5166(4) 0.0540(4) 0.2716(3) 0.022 Uani 1 1 d .
C150 C 0.5665(5) 0.0268(5) 0.2307(3) 0.027 Uani 1 1 d .
H15A H 0.6224 0.0535 0.2369 0.041 Uiso 1 1 calc R
H15B H 0.5494 0.0397 0.1972 0.041 Uiso 1 1 calc R
H15C H 0.5590 -0.0300 0.2320 0.041 Uiso 1 1 calc R
C151 C 0.4300(5) -0.0009(5) 0.2663(3) 0.033 Uani 1 1 d .
H15D H 0.4307 -0.0550 0.2731 0.050 Uiso 1 1 calc R
H15E H 0.4088 0.0013 0.2320 0.050 Uiso 1 1 calc R
H15F H 0.3967 0.0168 0.2906 0.050 Uiso 1 1 calc R
C152 C 0.6028(4) -0.0308(4) 0.4790(3) 0.021 Uani 1 1 d .
H152 H 0.5827 -0.0163 0.5096 0.025 Uiso 1 1 calc R
C153 C 0.6504(4) -0.0820(4) 0.4799(3) 0.025 Uani 1 1 d .
H153 H 0.6619 -0.1021 0.5112 0.030 Uiso 1 1 calc R
C154 C 0.6827(5) -0.1054(4) 0.4350(3) 0.028 Uani 1 1 d .
H154 H 0.7160 -0.1399 0.4363 0.034 Uiso 1 1 calc R
C155 C 0.6639(5) -0.0759(4) 0.3888(3) 0.027 Uani 1 1 d .
H155 H 0.6845 -0.0915 0.3586 0.032 Uiso 1 1 calc R
C156 C 0.6141(4) -0.0227(4) 0.3860(3) 0.020 Uani 1 1 d .
C157 C 0.5910(5) -0.0013(4) 0.3363(3) 0.023 Uani 1 1 d .
H157 H 0.6105 -0.0235 0.3080 0.027 Uiso 1 1 calc R
C158 C 0.2293(5) -0.1234(5) 0.2312(3) 0.034 Uani 1 1 d .
H158 H 0.2665 -0.1478 0.2172 0.041 Uiso 1 1 calc R
C159 C 0.5832(4) 0.0010(4) 0.4324(3) 0.017 Uani 1 1 d .
C160 C 1.2602(5) 0.3051(5) 0.2344(3) 0.032 Uani 1 1 d .
H16A H 1.3118 0.2995 0.2243 0.048 Uiso 1 1 calc R
H16B H 1.2640 0.3247 0.2696 0.048 Uiso 1 1 calc R
H16C H 1.2437 0.3423 0.2125 0.048 Uiso 1 1 calc R
C161 C 0.6044(5) 0.1961(4) 0.2583(3) 0.029 Uani 1 1 d .
H16D H 0.6232 0.1797 0.2263 0.044 Uiso 1 1 calc R
H16E H 0.6394 0.1892 0.2862 0.044 Uiso 1 1 calc R
H16F H 0.6042 0.2514 0.2571 0.044 Uiso 1 1 calc R
C162 C 0.5894(7) 0.0523(7) 0.0853(4) 0.063 Uani 1 1 d .
H16G H 0.5991 0.0549 0.0491 0.095 Uiso 1 1 calc R
H16H H 0.5353 0.0214 0.0905 0.095 Uiso 1 1 calc R
H16I H 0.6266 0.0276 0.1021 0.095 Uiso 1 1 calc R
C163 C 0.2092(6) 0.1700(7) 0.4164(4) 0.054 Uani 1 1 d .
H16J H 0.2405 0.2241 0.4125 0.080 Uiso 1 1 calc R
H16K H 0.2329 0.1340 0.3976 0.080 Uiso 1 1 calc R
H16L H 0.2082 0.1576 0.4523 0.080 Uiso 1 1 calc R
C164 C 0.0790(7) 0.5579(8) 0.0839(4) 0.072 Uani 1 1 d .
H16M H 0.0936 0.5280 0.1114 0.109 Uiso 1 1 calc R
H16N H 0.1045 0.5473 0.0530 0.109 Uiso 1 1 calc R
H16O H 0.0216 0.5423 0.0782 0.109 Uiso 1 1 calc R
C165 C 0.6924(8) 0.6625(7) 0.4123(5) 0.075 Uani 1 1 d .
H16P H 0.7243 0.6887 0.3848 0.113 Uiso 1 1 calc R
H16Q H 0.7100 0.6163 0.4216 0.113 Uiso 1 1 calc R
H16R H 0.6987 0.6988 0.4416 0.113 Uiso 1 1 calc R
C166 C 1.1760(4) 0.7740(4) 0.3968(3) 0.022 Uani 1 1 d .
C100 C 0.9356(4) 0.7355(4) 0.4099(3) 0.018 Uani 1 1 d .
C101 C 0.9073(4) 0.7770(4) 0.4487(3) 0.024 Uani 1 1 d .
H101 H 0.9083 0.7609 0.4826 0.029 Uiso 1 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'
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
N7 Fe1 N6 84.4(3) . .
N7 Fe1 C20 92.9(3) . .
N6 Fe1 C20 91.4(3) . .
N7 Fe1 C19 91.1(3) . .
N6 Fe1 C19 91.6(3) . .
C20 Fe1 C19 175.1(3) . .
N7 Fe1 N5 166.5(3) . .
N6 Fe1 N5 82.5(3) . .
C20 Fe1 N5 90.5(3) . .
C19 Fe1 N5 86.2(3) . .
N7 Fe1 N8 82.6(3) . .
N6 Fe1 N8 166.5(3) . .
C20 Fe1 N8 85.9(3) . .
C19 Fe1 N8 92.0(3) . .
N5 Fe1 N8 110.7(2) . .
N12 Fe2 N13 83.9(3) . .
N12 Fe2 C59 88.0(3) . .
N13 Fe2 C59 91.4(3) . .
N12 Fe2 C40 92.1(3) . .
N13 Fe2 C40 95.6(3) . .
C59 Fe2 C40 173.0(3) . .
N12 Fe2 N11 82.9(2) . .
N13 Fe2 N11 166.3(3) . .
C59 Fe2 N11 84.4(3) . .
C40 Fe2 N11 88.7(3) . .
N12 Fe2 N14 166.2(3) . .
N13 Fe2 N14 82.4(3) . .
C59 Fe2 N14 94.2(3) . .
C40 Fe2 N14 87.3(3) . .
N11 Fe2 N14 110.9(2) . .
N19 Fe3 N18 83.8(3) . .
N19 Fe3 C166 91.1(3) . 1_445
N18 Fe3 C166 94.0(3) . 1_445
N19 Fe3 C98 90.3(3) . .
N18 Fe3 C98 92.0(3) . .
C166 Fe3 C98 173.9(3) 1_445 .
N19 Fe3 N17 166.2(3) . .
N18 Fe3 N17 82.9(3) . .
C166 Fe3 N17 86.1(3) 1_445 .
C98 Fe3 N17 93.9(3) . .
N19 Fe3 N20 83.0(2) . .
N18 Fe3 N20 166.5(2) . .
C166 Fe3 N20 88.8(3) 1_445 .
C98 Fe3 N20 85.5(3) . .
N17 Fe3 N20 110.5(2) . .
N26 Fe4 N27 84.3(3) . .
N26 Fe4 C120 90.5(3) . .
N27 Fe4 C120 89.2(3) . .
N26 Fe4 C139 94.8(3) . .
N27 Fe4 C139 92.2(3) . .
C120 Fe4 C139 174.6(3) . .
N26 Fe4 N28 166.1(2) . .
N27 Fe4 N28 82.5(2) . .
C120 Fe4 N28 85.0(3) . .
C139 Fe4 N28 90.0(3) . .
N26 Fe4 N25 82.1(3) . .
N27 Fe4 N25 166.3(2) . .
C120 Fe4 N25 92.9(3) . .
C139 Fe4 N25 87.0(3) . .
N28 Fe4 N25 111.2(2) . .
O4 Mn1 O3 92.9(2) . .
O4 Mn1 N9 173.2(2) . .
O3 Mn1 N9 93.9(2) . .
O4 Mn1 N10 93.2(2) . .
O3 Mn1 N10 173.2(2) . .
N9 Mn1 N10 80.1(2) . .
O4 Mn1 N1 87.7(2) . .
O3 Mn1 N1 86.4(2) . .
N9 Mn1 N1 92.4(2) . .
N10 Mn1 N1 97.0(2) . .
O4 Mn1 N2 88.0(2) . .
O3 Mn1 N2 86.9(2) . .
N9 Mn1 N2 92.7(2) . .
N10 Mn1 N2 90.2(2) . .
N1 Mn1 N2 171.9(2) . .
O8 Mn2 O7 94.3(2) . .
O8 Mn2 N15 173.0(2) . .
O7 Mn2 N15 92.6(2) . .
O8 Mn2 N16 92.7(2) . .
O7 Mn2 N16 170.7(2) . .
N15 Mn2 N16 80.6(2) . .
O8 Mn2 N3 87.3(2) . .
O7 Mn2 N3 84.0(2) . .
N15 Mn2 N3 92.5(2) . .
N16 Mn2 N3 102.4(2) . .
O8 Mn2 N4 85.9(2) . .
O7 Mn2 N4 86.8(2) . .
N15 Mn2 N4 95.4(2) . .
N16 Mn2 N4 87.6(2) . .
N3 Mn2 N4 168.2(2) . .
O12 Mn3 O11 93.3(2) . .
O12 Mn3 N23 93.3(2) . .
O11 Mn3 N23 172.5(2) . .
O12 Mn3 N22 173.9(2) . .
O11 Mn3 N22 92.7(2) . .
N23 Mn3 N22 80.7(2) . .
O12 Mn3 N24 87.5(2) . .
O11 Mn3 N24 85.2(2) . .
N23 Mn3 N24 98.6(3) . .
N22 Mn3 N24 92.9(2) . .
O12 Mn3 N21 86.3(2) . .
O11 Mn3 N21 86.6(2) . .
N23 Mn3 N21 90.3(2) . .
N22 Mn3 N21 94.2(2) . .
N24 Mn3 N21 169.4(2) . .
O14 Mn4 O15 93.67(19) . .
O14 Mn4 N32 173.4(2) . .
O15 Mn4 N32 92.0(2) . .
O14 Mn4 N30 93.4(2) . .
O15 Mn4 N30 172.9(2) . .
N32 Mn4 N30 80.9(2) . .
O14 Mn4 N33 85.9(2) . .
O15 Mn4 N33 87.7(2) . .
N32 Mn4 N33 97.7(2) . .
N30 Mn4 N33 93.3(2) . .
O14 Mn4 N29 87.4(2) . .
O15 Mn4 N29 87.5(2) . .
N32 Mn4 N29 89.6(2) . .
N30 Mn4 N29 92.4(2) . .
N33 Mn4 N29 171.4(2) . .
C39 O3 Mn1 128.7(4) . .
C21 O4 Mn1 128.4(4) . .
C79 O7 Mn2 129.3(4) . .
C60 O8 Mn2 129.7(4) . .
C100 O11 Mn3 128.9(4) . .
C119 O12 Mn3 129.5(4) . .
C140 O14 Mn4 128.4(4) . .
C159 O15 Mn4 128.2(4) . .
C19 N1 Mn1 158.0(6) . .
C40 N2 Mn1 150.6(6) . .
C59 N3 Mn2 161.0(6) . .
C20 N4 Mn2 157.1(6) 1_445 .
C1 N5 C5 117.9(6) . .
C1 N5 Fe1 130.1(5) . .
C5 N5 Fe1 111.9(5) . .
C6 N6 C7 126.7(6) . .
C6 N6 Fe1 118.8(5) . .
C7 N6 Fe1 114.3(5) . .
C13 N7 C12 126.6(7) . .
C13 N7 Fe1 119.2(5) . .
C12 N7 Fe1 113.5(5) . .
C18 N8 C14 117.7(7) . .
C18 N8 Fe1 130.9(5) . .
C14 N8 Fe1 111.3(5) . .
C33 N9 C31 119.7(6) . .
C33 N9 Mn1 122.4(5) . .
C31 N9 Mn1 117.6(4) . .
C27 N10 C28 121.5(6) . .
C27 N10 Mn1 122.4(5) . .
C28 N10 Mn1 116.0(4) . .
C54 N11 C58 117.1(6) . .
C54 N11 Fe2 112.0(5) . .
C58 N11 Fe2 130.9(5) . .
C53 N12 C52 126.8(6) . .
C53 N12 Fe2 118.1(5) . .
C52 N12 Fe2 114.5(5) . .
C46 N13 C47 126.1(7) . .
C46 N13 Fe2 119.1(5) . .
C47 N13 Fe2 114.5(5) . .
C41 N14 C45 117.8(7) . .
C41 N14 Fe2 130.2(5) . .
C45 N14 Fe2 111.7(5) . .
C73 N15 C70 121.0(6) . .
C73 N15 Mn2 124.2(5) . .
C70 N15 Mn2 114.7(4) . .
C66 N16 C68 119.0(6) . .
C66 N16 Mn2 123.1(5) . .
C68 N16 Mn2 116.3(4) . .
C80 N17 C84 119.1(7) . .
C80 N17 Fe3 130.0(5) . .
C84 N17 Fe3 110.9(5) . .
C85 N18 C86 126.5(7) . .
C85 N18 Fe3 118.9(5) . .
C86 N18 Fe3 114.2(5) . .
C92 N19 C91 126.4(6) . .
C92 N19 Fe3 118.5(5) . .
C91 N19 Fe3 115.2(5) . .
C97 N20 C93 118.6(6) . .
C97 N20 Fe3 130.3(5) . .
C93 N20 Fe3 111.0(5) . .
C166 N21 Mn3 160.7(6) . .
C106 N22 C107 121.9(6) . .
C106 N22 Mn3 123.4(5) . .
C107 N22 Mn3 114.7(4) . .
C113 N23 C110 118.8(6) . .
C113 N23 Mn3 123.8(5) . .
C110 N23 Mn3 116.3(4) . .
C120 N24 Mn3 165.9(7) . .
C121 N25 C125 117.0(6) . .
C121 N25 Fe4 130.5(5) . .
C125 N25 Fe4 112.3(5) . .
C126 N26 C127 126.0(6) . .
C126 N26 Fe4 119.2(5) . .
C127 N26 Fe4 114.2(5) . .
C133 N27 C132 125.1(6) . .
C133 N27 Fe4 119.1(5) . .
C132 N27 Fe4 115.1(5) . .
C138 N28 C134 117.8(6) . .
C138 N28 Fe4 130.1(5) . .
C134 N28 Fe4 111.9(5) . .
C139 N29 Mn4 148.9(6) . .
C146 N30 C147 118.5(6) . .
C146 N30 Mn4 123.6(5) . .
C147 N30 Mn4 117.5(4) . .
C157 N32 C149 120.2(6) . .
C157 N32 Mn4 123.4(5) . .
C149 N32 Mn4 116.4(4) . .
C98 N33 Mn4 155.9(6) . .
N5 C1 C2 123.1(7) . .
C3 C2 C1 118.6(7) . .
C4 C3 C2 119.6(8) . .
C3 C4 C5 118.9(7) . .
N5 C5 C4 121.6(7) . .
N5 C5 C6 115.9(6) . .
C4 C5 C6 122.4(7) . .
O2 C6 N6 127.3(7) . .
O2 C6 C5 122.0(7) . .
N6 C6 C5 110.7(6) . .
N6 C7 C12 113.7(7) . .
N6 C7 C8 126.0(8) . .
C12 C7 C8 120.3(7) . .
C9 C8 C7 118.5(9) . .
C10 C9 C8 121.4(8) . .
C9 C10 C11 122.0(8) . .
C12 C11 C10 117.0(9) . .
C7 C12 C11 120.7(8) . .
C7 C12 N7 114.1(7) . .
C11 C12 N7 125.2(8) . .
O1 C13 N7 129.2(8) . .
O1 C13 C14 120.5(8) . .
N7 C13 C14 110.2(7) . .
N8 C14 C15 122.2(7) . .
N8 C14 C13 115.6(7) . .
C15 C14 C13 121.9(7) . .
C14 C15 C16 118.9(8) . .
C17 C16 C15 118.9(8) . .
C16 C17 C18 118.8(8) . .
N8 C18 C17 123.5(8) . .
N1 C19 Fe1 173.1(6) . .
N4 C20 Fe1 172.5(6) 1_665 .
O4 C21 C22 118.4(6) . .
O4 C21 C26 123.6(6) . .
C22 C21 C26 117.9(6) . .
C23 C22 C21 121.7(7) . .
C22 C23 C24 120.3(7) . .
C25 C24 C23 119.3(7) . .
C24 C25 C26 121.9(7) . .
C25 C26 C21 118.8(6) . .
C25 C26 C27 119.0(6) . .
C21 C26 C27 121.8(6) . .
N10 C27 C26 127.8(6) . .
N10 C28 C160 106.4(5) . .
N10 C28 C29 111.9(6) . .
C160 C28 C29 108.8(6) . .
N10 C28 C31 106.0(5) . .
C160 C28 C31 112.0(6) . .
C29 C28 C31 111.7(6) . .
N9 C31 C32 107.0(6) . .
N9 C31 C28 106.7(5) . .
C32 C31 C28 113.0(6) . .
N9 C31 C30 110.2(6) . .
C32 C31 C30 109.2(6) . .
C28 C31 C30 110.7(6) . .
N9 C33 C34 127.1(6) . .
C39 C34 C33 124.3(6) . .
C39 C34 C35 119.0(7) . .
C33 C34 C35 116.6(6) . .
C36 C35 C34 122.1(7) . .
C35 C36 C37 118.5(7) . .
C38 C37 C36 121.6(7) . .
C37 C38 C39 120.6(7) . .
O3 C39 C38 118.9(6) . .
O3 C39 C34 122.8(6) . .
C38 C39 C34 118.2(6) . .
N2 C40 Fe2 175.1(6) . .
N14 C41 C42 123.1(8) . .
C41 C42 C43 118.3(8) . .
C44 C43 C42 118.2(8) . .
C43 C44 C45 120.9(9) . .
N14 C45 C44 121.8(8) . .
N14 C45 C46 116.3(7) . .
C44 C45 C46 121.9(8) . .
O5 C46 N13 127.7(8) . .
O5 C46 C45 122.3(8) . .
N13 C46 C45 109.9(7) . .
C48 C47 N13 126.7(8) . .
C48 C47 C52 120.0(8) . .
N13 C47 C52 113.3(6) . .
C49 C48 C47 119.6(9) . .
C50 C49 C48 120.1(8) . .
C49 C50 C51 121.3(8) . .
C52 C51 C50 119.9(8) . .
C51 C52 N12 127.2(8) . .
C51 C52 C47 119.1(7) . .
N12 C52 C47 113.8(7) . .
O6 C53 N12 128.8(7) . .
O6 C53 C54 120.3(7) . .
N12 C53 C54 110.7(6) . .
N11 C54 C55 122.6(7) . .
N11 C54 C53 115.8(6) . .
C55 C54 C53 121.5(7) . .
C56 C55 C54 120.0(7) . .
C55 C56 C57 116.8(7) . .
C58 C57 C56 120.6(7) . .
N11 C58 C57 122.7(7) . .
N3 C59 Fe2 166.0(6) . .
O8 C60 C61 119.2(6) . .
O8 C60 C65 122.6(6) . .
C61 C60 C65 118.2(6) . .
C62 C61 C60 121.1(7) . .
C61 C62 C63 121.5(7) . .
C64 C63 C62 119.2(7) . .
C63 C64 C65 121.1(7) . .
C60 C65 C66 124.1(6) . .
C60 C65 C64 118.9(6) . .
C66 C65 C64 116.9(6) . .
N16 C66 C65 126.8(6) . .
N16 C68 C67 111.0(6) . .
N16 C68 C70 106.3(6) . .
C67 C68 C70 112.7(7) . .
N16 C68 C69 107.4(6) . .
C67 C68 C69 109.5(7) . .
C70 C68 C69 109.7(6) . .
C72 C70 N15 113.4(6) . .
C72 C70 C68 112.6(6) . .
N15 C70 C68 106.0(6) . .
C72 C70 C71 107.9(6) . .
N15 C70 C71 107.3(6) . .
C68 C70 C71 109.5(6) . .
N15 C73 C74 126.8(6) . .
C75 C74 C79 119.3(7) . .
C75 C74 C73 117.4(6) . .
C79 C74 C73 123.1(6) . .
C76 C75 C74 121.5(8) . .
C75 C76 C77 119.0(7) . .
C78 C77 C76 121.1(7) . .
C77 C78 C79 120.9(7) . .
O7 C79 C78 118.7(6) . .
O7 C79 C74 123.1(6) . .
C78 C79 C74 118.2(6) . .
N17 C80 C81 122.3(8) . .
C80 C81 C82 118.5(8) . .
C83 C82 C81 119.0(8) . .
C82 C83 C84 119.5(9) . .
N17 C84 C83 121.6(8) . .
N17 C84 C85 117.5(7) . .
C83 C84 C85 120.8(8) . .
O9 C85 N18 128.7(8) . .
O9 C85 C84 122.0(8) . .
N18 C85 C84 109.2(7) . .
N18 C86 C87 125.9(7) . .
N18 C86 C91 113.9(6) . .
C87 C86 C91 120.1(8) . .
C88 C87 C86 118.8(8) . .
C89 C88 C87 120.5(8) . .
C158 C89 C88 120.9(9) . .
C158 C91 N19 128.1(7) . .
C158 C91 C86 119.0(7) . .
N19 C91 C86 112.8(6) . .
O10 C92 N19 128.4(7) . .
O10 C92 C93 121.5(7) . .
N19 C92 C93 110.1(6) . .
N20 C93 C94 121.3(7) . .
N20 C93 C92 117.2(6) . .
C94 C93 C92 121.4(6) . .
C93 C94 C95 120.2(7) . .
C96 C95 C94 117.8(7) . .
C97 C96 C95 118.6(7) . .
N20 C97 C96 123.3(7) . .
N33 C98 Fe3 170.0(6) . .
C101 C102 C103 121.1(7) . .
C104 C103 C102 119.1(7) . .
C103 C104 C105 121.3(7) . .
C104 C105 C100 119.3(7) . .
C104 C105 C106 117.0(6) . .
C100 C105 C106 123.6(6) . .
N22 C106 C105 127.0(6) . .
C108 C107 N22 113.2(6) . .
C108 C107 C110 114.9(7) . .
N22 C107 C110 107.0(6) . .
C108 C107 C109 105.9(7) . .
N22 C107 C109 107.3(7) . .
C110 C107 C109 108.1(7) . .
C112 C110 N23 112.3(6) . .
C112 C110 C107 115.1(7) . .
N23 C110 C107 105.8(6) . .
C112 C110 C111 108.8(7) . .
N23 C110 C111 107.6(7) . .
C107 C110 C111 106.8(7) . .
N23 C113 C114 127.3(6) . .
C115 C114 C119 119.7(6) . .
C115 C114 C113 117.8(6) . .
C119 C114 C113 122.5(6) . .
C116 C115 C114 120.3(7) . .
C115 C116 C117 121.3(7) . .
C118 C117 C116 119.8(7) . .
C117 C118 C119 120.9(6) . .
O12 C119 C118 118.6(6) . .
O12 C119 C114 123.5(6) . .
C118 C119 C114 118.0(6) . .
N24 C120 Fe4 169.4(7) . .
N25 C121 C122 122.7(7) . .
C123 C122 C121 120.0(8) . .
C122 C123 C124 118.4(7) . .
C125 C124 C123 119.7(8) . .
N25 C125 C124 122.2(7) . .
N25 C125 C126 116.1(6) . .
C124 C125 C126 121.7(7) . .
O16 C126 N26 126.8(7) . .
O16 C126 C125 123.6(7) . .
N26 C126 C125 109.6(6) . .
C128 C127 N26 126.2(7) . .
C128 C127 C132 120.6(7) . .
N26 C127 C132 113.2(6) . .
C127 C128 C129 118.8(8) . .
C130 C129 C128 120.6(7) . .
C131 C130 C129 120.2(7) . .
C130 C131 C132 120.1(8) . .
C131 C132 N27 127.2(7) . .
C131 C132 C127 119.7(7) . .
N27 C132 C127 113.1(6) . .
O13 C133 N27 128.8(7) . .
O13 C133 C134 121.4(7) . .
N27 C133 C134 109.7(6) . .
N28 C134 C135 122.0(7) . .
N28 C134 C133 116.1(6) . .
C135 C134 C133 121.7(7) . .
C136 C135 C134 118.9(7) . .
C135 C136 C137 119.6(8) . .
C136 C137 C138 118.9(7) . .
N28 C138 C137 122.6(7) . .
N29 C139 Fe4 175.2(6) . .
O14 C140 C145 123.5(6) . .
O14 C140 C141 118.9(6) . .
C145 C140 C141 117.6(6) . .
C142 C141 C140 121.4(7) . .
C141 C142 C143 120.7(7) . .
C144 C143 C142 118.9(7) . .
C143 C144 C145 122.0(7) . .
C144 C145 C140 119.4(7) . .
C144 C145 C146 117.1(7) . .
C140 C145 C146 123.5(6) . .
N30 C146 C145 126.5(6) . .
C148 C147 N30 112.1(6) . .
C148 C147 C149 112.0(6) . .
N30 C147 C149 106.9(5) . .
C148 C147 C161 108.8(6) . .
N30 C147 C161 106.8(6) . .
C149 C147 C161 110.2(6) . .
N32 C149 C150 114.0(6) . .
N32 C149 C151 105.8(6) . .
C150 C149 C151 107.9(6) . .
N32 C149 C147 105.8(5) . .
C150 C149 C147 112.2(6) . .
C151 C149 C147 110.9(6) . .
C153 C152 C159 121.3(7) . .
C152 C153 C154 121.7(7) . .
C155 C154 C153 118.3(7) . .
C154 C155 C156 121.8(7) . .
C155 C156 C159 118.6(6) . .
C155 C156 C157 118.3(6) . .
C159 C156 C157 122.8(6) . .
N32 C157 C156 126.6(6) . .
C89 C158 C91 120.6(8) . .
O15 C159 C152 118.7(6) . .
O15 C159 C156 123.0(6) . .
C152 C159 C156 118.2(6) . .
N21 C166 Fe3 173.5(7) . 1_665
O11 C100 C101 118.8(6) . .
O11 C100 C105 122.9(6) . .
C101 C100 C105 118.3(6) . .
C102 C101 C100 120.8(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N7 1.884(6) .
Fe1 N6 1.901(6) .
Fe1 C20 1.951(8) .
Fe1 C19 1.961(7) .
Fe1 N5 1.988(6) .
Fe1 N8 2.002(6) .
Fe2 N12 1.891(6) .
Fe2 N13 1.898(6) .
Fe2 C59 1.968(7) .
Fe2 C40 1.976(7) .
Fe2 N11 1.986(6) .
Fe2 N14 1.994(6) .
Fe3 N19 1.889(6) .
Fe3 N18 1.894(6) .
Fe3 C166 1.965(7) 1_445
Fe3 C98 1.969(7) .
Fe3 N17 1.994(6) .
Fe3 N20 1.999(6) .
Fe4 N26 1.887(6) .
Fe4 N27 1.888(6) .
Fe4 C120 1.952(7) .
Fe4 C139 1.961(7) .
Fe4 N28 1.990(6) .
Fe4 N25 1.997(6) .
Mn1 O4 1.885(5) .
Mn1 O3 1.893(5) .
Mn1 N9 1.989(5) .
Mn1 N10 1.993(6) .
Mn1 N1 2.276(6) .
Mn1 N2 2.316(6) .
Mn2 O8 1.885(4) .
Mn2 O7 1.896(5) .
Mn2 N15 1.994(5) .
Mn2 N16 2.002(5) .
Mn2 N3 2.265(6) .
Mn2 N4 2.304(6) .
Mn3 O12 1.880(5) .
Mn3 O11 1.898(5) .
Mn3 N23 1.995(6) .
Mn3 N22 2.001(6) .
Mn3 N24 2.243(6) .
Mn3 N21 2.298(6) .
Mn4 O14 1.889(5) .
Mn4 O15 1.892(5) .
Mn4 N32 1.982(5) .
Mn4 N30 1.990(5) .
Mn4 N33 2.288(6) .
Mn4 N29 2.326(6) .
O1 C13 1.236(10) .
O2 C6 1.232(9) .
O3 C39 1.311(8) .
O4 C21 1.320(8) .
O5 C46 1.245(10) .
O6 C53 1.245(9) .
O7 C79 1.326(8) .
O8 C60 1.314(8) .
O9 C85 1.236(10) .
O10 C92 1.228(8) .
O11 C100 1.313(8) .
O12 C119 1.318(8) .
O13 C133 1.243(9) .
O14 C140 1.315(8) .
O15 C159 1.321(8) .
O16 C126 1.228(9) .
O17 C162 1.407(13) .
O18 C163 1.420(12) .
O19 C164 1.399(14) .
O20 C165 1.405(15) .
N1 C19 1.157(9) .
N2 C40 1.139(9) .
N3 C59 1.141(9) .
N4 C20 1.170(9) 1_445
N5 C1 1.336(9) .
N5 C5 1.370(9) .
N6 C6 1.347(10) .
N6 C7 1.391(9) .
N7 C13 1.324(11) .
N7 C12 1.418(10) .
N8 C18 1.334(10) .
N8 C14 1.351(10) .
N9 C33 1.308(9) .
N9 C31 1.500(8) .
N10 C27 1.294(9) .
N10 C28 1.502(9) .
N11 C54 1.344(9) .
N11 C58 1.348(9) .
N12 C53 1.345(10) .
N12 C52 1.402(9) .
N13 C46 1.343(10) .
N13 C47 1.402(10) .
N14 C41 1.351(10) .
N14 C45 1.356(10) .
N15 C73 1.279(9) .
N15 C70 1.511(9) .
N16 C66 1.298(9) .
N16 C68 1.513(9) .
N17 C80 1.338(10) .
N17 C84 1.349(10) .
N18 C85 1.345(10) .
N18 C86 1.400(10) .
N19 C92 1.355(9) .
N19 C91 1.398(9) .
N20 C97 1.336(9) .
N20 C93 1.348(9) .
N21 C166 1.145(9) .
N22 C106 1.287(9) .
N22 C107 1.499(9) .
N23 C113 1.280(9) .
N23 C110 1.514(9) .
N24 C120 1.152(9) .
N25 C121 1.350(9) .
N25 C125 1.361(9) .
N26 C126 1.368(10) .
N26 C127 1.422(9) .
N27 C133 1.352(9) .
N27 C132 1.402(9) .
N28 C138 1.349(9) .
N28 C134 1.353(9) .
N29 C139 1.155(9) .
N30 C146 1.294(9) .
N30 C147 1.515(9) .
N32 C157 1.299(9) .
N32 C149 1.521(9) .
N33 C98 1.144(9) .
C1 C2 1.389(10) .
C2 C3 1.384(11) .
C3 C4 1.375(11) .
C4 C5 1.399(11) .
C5 C6 1.489(10) .
C7 C12 1.405(12) .
C7 C8 1.412(11) .
C8 C9 1.379(12) .
C9 C10 1.368(13) .
C10 C11 1.414(12) .
C11 C12 1.410(11) .
C13 C14 1.518(11) .
C14 C15 1.381(12) .
C15 C16 1.395(13) .
C16 C17 1.367(12) .
C17 C18 1.382(11) .
C20 N4 1.170(9) 1_665
C21 C22 1.390(9) .
C21 C26 1.434(9) .
C22 C23 1.389(10) .
C23 C24 1.391(11) .
C24 C25 1.369(11) .
C25 C26 1.405(10) .
C26 C27 1.441(10) .
C28 C160 1.535(10) .
C28 C29 1.536(10) .
C28 C31 1.541(10) .
C30 C31 1.543(10) .
C31 C32 1.528(10) .
C33 C34 1.422(10) .
C34 C39 1.415(10) .
C34 C35 1.422(10) .
C35 C36 1.365(11) .
C36 C37 1.398(11) .
C37 C38 1.383(10) .
C38 C39 1.415(10) .
C41 C42 1.375(11) .
C42 C43 1.409(13) .
C43 C44 1.366(14) .
C44 C45 1.367(12) .
C45 C46 1.501(12) .
C47 C48 1.400(11) .
C47 C52 1.412(11) .
C48 C49 1.388(13) .
C49 C50 1.369(13) .
C50 C51 1.388(11) .
C51 C52 1.386(11) .
C53 C54 1.502(10) .
C54 C55 1.385(10) .
C55 C56 1.375(11) .
C56 C57 1.392(11) .
C57 C58 1.361(11) .
C60 C61 1.412(9) .
C60 C65 1.413(10) .
C61 C62 1.363(10) .
C62 C63 1.387(11) .
C63 C64 1.372(10) .
C64 C65 1.424(10) .
C65 C66 1.421(10) .
C67 C68 1.525(11) .
C68 C70 1.532(10) .
C68 C69 1.539(11) .
C70 C72 1.509(10) .
C70 C71 1.550(11) .
C73 C74 1.450(10) .
C74 C75 1.404(10) .
C74 C79 1.412(10) .
C75 C76 1.363(11) .
C76 C77 1.402(12) .
C77 C78 1.361(11) .
C78 C79 1.408(10) .
C80 C81 1.395(10) .
C81 C82 1.401(13) .
C82 C83 1.373(14) .
C83 C84 1.397(11) .
C84 C85 1.505(12) .
C86 C87 1.404(11) .
C86 C91 1.417(11) .
C87 C88 1.400(13) .
C88 C89 1.382(14) .
C89 C158 1.370(12) .
C91 C158 1.392(11) .
C92 C93 1.493(10) .
C93 C94 1.376(10) .
C94 C95 1.398(11) .
C95 C96 1.389(11) .
C96 C97 1.378(10) .
C102 C101 1.380(10) .
C102 C103 1.405(11) .
C103 C104 1.361(11) .
C104 C105 1.412(10) .
C105 C100 1.427(9) .
C105 C106 1.429(10) .
C107 C108 1.496(10) .
C107 C110 1.530(12) .
C107 C109 1.583(12) .
C110 C112 1.510(11) .
C110 C111 1.579(13) .
C113 C114 1.448(10) .
C114 C115 1.412(10) .
C114 C119 1.423(9) .
C115 C116 1.357(11) .
C116 C117 1.392(11) .
C117 C118 1.384(10) .
C118 C119 1.413(10) .
C121 C122 1.370(10) .
C122 C123 1.366(12) .
C123 C124 1.379(12) .
C124 C125 1.375(11) .
C125 C126 1.490(11) .
C127 C128 1.372(10) .
C127 C132 1.423(11) .
C128 C129 1.408(12) .
C129 C130 1.394(13) .
C130 C131 1.380(11) .
C131 C132 1.381(10) .
C133 C134 1.497(10) .
C134 C135 1.394(10) .
C135 C136 1.373(11) .
C136 C137 1.376(11) .
C137 C138 1.385(11) .
C140 C145 1.408(10) .
C140 C141 1.417(10) .
C141 C142 1.373(10) .
C142 C143 1.390(12) .
C143 C144 1.369(11) .
C144 C145 1.407(10) .
C145 C146 1.438(10) .
C147 C148 1.510(10) .
C147 C149 1.562(10) .
C147 C161 1.566(10) .
C149 C150 1.522(10) .
C149 C151 1.544(10) .
C152 C153 1.354(10) .
C152 C159 1.412(9) .
C153 C154 1.400(11) .
C154 C155 1.379(11) .
C155 C156 1.414(10) .
C156 C159 1.421(10) .
C156 C157 1.428(10) .
C166 Fe3 1.965(7) 1_665
C100 C101 1.393(9) .
