#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:46:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179393 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/90/4329045.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_4329045
loop_
_publ_author_name
'Galina M. Dulcevscaia'
'Irina G. Filippova'
'Manfred Speldrich'
'Jan van Leusen'
'Victor Ch. Kravtsov'
'Svetlana G. Baca'
'Paul Kögerler'
'Shi-Xia Liu'
'Silvio Decurtins'
_publ_contact_author_address
;
Institute of Inorganic Chemistry, RWTH Aachen University, D-52074 Aachen,
 Germany.
;
_publ_contact_author_email       paul.koegerler@ac.rwth-aachen.de
_publ_contact_author_name        'Paul Koegerler'
_publ_section_title
;
 Cluster-Based Networks: 1D and 2D Coordination Polymers Based on
 {MnFe₂(μ₃-O)}-Type Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5110
_journal_page_last               5117
_journal_paper_doi               10.1021/ic202644t
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C92 H160 Fe4 Mn2 N12 O26'
_chemical_formula_weight         2183.60
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.6340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.8948(13)
_cell_length_b                   23.8818(17)
_cell_length_c                   25.2878(18)
_cell_measurement_reflns_used    7875
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      24.75
_cell_measurement_theta_min      2.16
_cell_volume                     10806.3(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2003)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            98441
_diffrn_reflns_theta_full        26.48
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_description       prizm
_exptl_crystal_F_000             4632
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.379
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1239
_refine_ls_number_reflns         22266
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0491
_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)+(0.0750P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1366
_reflns_number_gt                15371
_reflns_number_total             22266
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202644t_si_002_1.cif
_cod_data_source_block           compound5
_cod_database_code               4329045
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Fe1A Fe 0.23217(3) 0.604791(19) 0.190973(18) 0.02461(11) Uani 0.67 1 d P
Mn1A Mn 0.23217(3) 0.604791(19) 0.190973(18) 0.02461(11) Uani 0.33 1 d P
Fe3B Fe 0.89151(2) 0.715463(18) 0.396181(17) 0.02259(11) Uani 0.67 1 d P
Mn3B Mn 0.89151(2) 0.715463(18) 0.396181(17) 0.02259(11) Uani 0.33 1 d P
Fe2A Fe 0.37372(3) 0.647694(19) 0.117332(18) 0.02569(12) Uani 0.67 1 d P
Mn2A Mn 0.37372(3) 0.647694(19) 0.117332(18) 0.02569(12) Uani 0.33 1 d P
Fe1B Fe 0.73403(2) 0.658126(18) 0.348077(17) 0.02187(11) Uani 0.67 1 d P
Mn1B Mn 0.73403(2) 0.658126(18) 0.348077(17) 0.02187(11) Uani 0.33 1 d P
Fe3A Fe 0.39654(2) 0.632107(18) 0.247906(18) 0.02334(11) Uani 0.67 1 d P
Mn3A Mn 0.39654(2) 0.632107(18) 0.247906(18) 0.02334(11) Uani 0.33 1 d P
Fe2B Fe 0.89674(2) 0.627186(18) 0.294335(17) 0.02170(11) Uani 0.67 1 d P
Mn2B Mn 0.89674(2) 0.627186(18) 0.294335(17) 0.02170(11) Uani 0.33 1 d P
O1A O 0.33308(11) 0.62829(8) 0.18586(8) 0.0231(5) Uani 1 1 d .
O1B O 0.84159(11) 0.66584(8) 0.34625(8) 0.0226(5) Uani 1 1 d .
O12A O 0.36604(13) 0.55305(9) 0.27471(9) 0.0353(6) Uani 1 1 d .
O13A O 0.25259(12) 0.53867(9) 0.24040(9) 0.0349(6) Uani 1 1 d .
O10A O 0.31545(12) 0.66672(10) 0.29529(9) 0.0331(5) Uani 1 1 d .
O11A O 0.20573(12) 0.65480(9) 0.25402(9) 0.0322(5) Uani 1 1 d .
O4A O 0.23477(12) 0.54945(9) 0.12899(9) 0.0338(5) Uani 1 1 d .
O5A O 0.32666(13) 0.57904(9) 0.07736(8) 0.0338(5) Uani 1 1 d .
O2A O 0.18910(12) 0.66535(10) 0.14229(9) 0.0344(6) Uani 1 1 d .
O3A O 0.28322(12) 0.69352(10) 0.09139(9) 0.0346(6) Uani 1 1 d .
O8A O 0.46699(12) 0.59774(9) 0.12805(8) 0.0323(5) Uani 1 1 d .
O9A O 0.48468(13) 0.59018(10) 0.21510(9) 0.0350(6) Uani 1 1 d .
O6A O 0.42054(12) 0.72153(9) 0.14515(9) 0.0326(5) Uani 1 1 d .
O7A O 0.43785(12) 0.71099(9) 0.23226(9) 0.0324(5) Uani 1 1 d .
O10B O 0.84385(12) 0.67721(9) 0.46067(8) 0.0304(5) Uani 1 1 d .
O11B O 0.73503(12) 0.64531(9) 0.42908(8) 0.0280(5) Uani 1 1 d .
O12B O 0.81325(12) 0.77985(9) 0.39565(9) 0.0310(5) Uani 1 1 d .
O13B O 0.71453(12) 0.74359(9) 0.35427(9) 0.0296(5) Uani 1 1 d .
O4B O 0.73490(12) 0.57120(9) 0.33746(9) 0.0305(5) Uani 1 1 d .
O5B O 0.84565(12) 0.55194(9) 0.30290(10) 0.0367(6) Uani 1 1 d .
O2B O 0.71492(12) 0.66657(10) 0.26846(9) 0.0340(6) Uani 1 1 d .
O3B O 0.82388(13) 0.64415(10) 0.23214(8) 0.0362(6) Uani 1 1 d .
O8B O 0.97963(12) 0.59960(9) 0.34449(9) 0.0320(5) Uani 1 1 d .
O9B O 0.98121(12) 0.66140(9) 0.41045(9) 0.0309(5) Uani 1 1 d .
O6B O 0.95315(12) 0.69619(9) 0.27000(8) 0.0290(5) Uani 1 1 d .
O7B O 0.94533(12) 0.75759(9) 0.33590(8) 0.0286(5) Uani 1 1 d .
C1 C 0.30957(18) 0.52345(13) 0.26647(12) 0.0263(7) Uani 1 1 d .
C2 C 0.30710(19) 0.46450(13) 0.29062(13) 0.0323(8) Uani 1 1 d .
C3 C 0.3812(2) 0.44937(15) 0.31662(17) 0.0503(11) Uani 1 1 d .
H3A H 0.3790 0.4109 0.3299 0.076 Uiso 1 1 calc R
H3B H 0.3913 0.4750 0.3461 0.076 Uiso 1 1 calc R
H3C H 0.4212 0.4524 0.2906 0.076 Uiso 1 1 calc R
C4 C 0.2456(2) 0.46378(16) 0.33169(15) 0.0455(10) Uani 1 1 d .
H4A H 0.1978 0.4732 0.3147 0.068 Uiso 1 1 calc R
H4B H 0.2571 0.4913 0.3594 0.068 Uiso 1 1 calc R
H4C H 0.2424 0.4264 0.3474 0.068 Uiso 1 1 calc R
C5 C 0.2875(2) 0.42241(14) 0.24757(15) 0.0496(10) Uani 1 1 d .
H5A H 0.2394 0.4325 0.2312 0.074 Uiso 1 1 calc R
H5B H 0.2839 0.3849 0.2631 0.074 Uiso 1 1 calc R
H5C H 0.3264 0.4227 0.2206 0.074 Uiso 1 1 calc R
C6 C 0.24756(17) 0.67722(13) 0.28865(12) 0.0255(7) Uani 1 1 d .
C7 C 0.21344(19) 0.72282(15) 0.32326(14) 0.0355(8) Uani 1 1 d .
C8 C 0.2398(2) 0.7159(2) 0.38053(16) 0.0659(14) Uani 1 1 d .
H8A H 0.2203 0.7468 0.4019 0.099 Uiso 1 1 calc R
H8B H 0.2946 0.7163 0.3820 0.099 Uiso 1 1 calc R
H8C H 0.2215 0.6802 0.3944 0.099 Uiso 1 1 calc R
C9 C 0.2429(3) 0.77788(17) 0.3017(2) 0.0762(16) Uani 1 1 d .
H9A H 0.2261 0.7825 0.2649 0.114 Uiso 1 1 calc R
H9B H 0.2976 0.7777 0.3032 0.114 Uiso 1 1 calc R
H9C H 0.2240 0.8089 0.3230 0.114 Uiso 1 1 calc R
C10 C 0.12852(19) 0.72196(17) 0.32030(16) 0.0481(10) Uani 1 1 d .
H10A H 0.1122 0.7266 0.2834 0.072 Uiso 1 1 calc R
H10B H 0.1085 0.7526 0.3417 0.072 Uiso 1 1 calc R
H10C H 0.1102 0.6861 0.3338 0.072 Uiso 1 1 calc R
C11 C 0.27549(18) 0.54600(13) 0.08842(12) 0.0271(7) Uani 1 1 d .
C12 C 0.2588(2) 0.49746(15) 0.05037(14) 0.0367(8) Uani 1 1 d .
C13 C 0.2525(4) 0.44311(18) 0.08190(19) 0.0886(19) Uani 1 1 d .
H13A H 0.2456 0.4116 0.0575 0.133 Uiso 1 1 calc R
H13B H 0.2096 0.4454 0.1055 0.133 Uiso 1 1 calc R
H13C H 0.2982 0.4375 0.1029 0.133 Uiso 1 1 calc R
C14 C 0.3194(2) 0.49053(18) 0.01002(17) 0.0598(12) Uani 1 1 d .
H14A H 0.3072 0.4589 -0.0132 0.090 Uiso 1 1 calc R
H14B H 0.3672 0.4834 0.0281 0.090 Uiso 1 1 calc R
H14C H 0.3232 0.5248 -0.0111 0.090 Uiso 1 1 calc R
C15 C 0.1854(3) 0.5105(2) 0.02238(19) 0.0786(17) Uani 1 1 d .
H15A H 0.1866 0.5490 0.0089 0.118 Uiso 1 1 calc R
H15B H 0.1442 0.5066 0.0473 0.118 Uiso 1 1 calc R
H15C H 0.1780 0.4844 -0.0071 0.118 Uiso 1 1 calc R
C16 C 0.21707(18) 0.69610(13) 0.10758(12) 0.0276(7) Uani 1 1 d .
C17 C 0.16723(19) 0.74244(14) 0.08431(14) 0.0343(8) Uani 1 1 d .
C18 C 0.0879(2) 0.72101(18) 0.07511(18) 0.0581(12) Uani 1 1 d .
H18A H 0.0567 0.7514 0.0611 0.087 Uiso 1 1 calc R
H18B H 0.0674 0.7078 0.1086 0.087 Uiso 1 1 calc R
H18C H 0.0887 0.6901 0.0497 0.087 Uiso 1 1 calc R
C19 C 0.1991(2) 0.76412(16) 0.03246(15) 0.0488(10) Uani 1 1 d .
H19A H 0.2495 0.7789 0.0388 0.073 Uiso 1 1 calc R
H19B H 0.1669 0.7939 0.0184 0.073 Uiso 1 1 calc R
H19C H 0.2014 0.7334 0.0068 0.073 Uiso 1 1 calc R
C20 C 0.1671(2) 0.78946(16) 0.12570(15) 0.0475(10) Uani 1 1 d .
H20A H 0.2173 0.8055 0.1288 0.071 Uiso 1 1 calc R
H20B H 0.1521 0.7742 0.1600 0.071 Uiso 1 1 calc R
H20C H 0.1317 0.8187 0.1147 0.071 Uiso 1 1 calc R
C21 C 0.49070(16) 0.57237(13) 0.16851(13) 0.0257(7) Uani 1 1 d .
C22 C 0.5241(2) 0.51367(15) 0.15994(14) 0.0380(9) Uani 1 1 d .
C23 C 0.4555(2) 0.47481(16) 0.15367(17) 0.0559(11) Uani 1 1 d .
H23A H 0.4253 0.4870 0.1232 0.084 Uiso 1 1 calc R
H23B H 0.4253 0.4766 0.1857 0.084 Uiso 1 1 calc R
H23C H 0.4723 0.4362 0.1481 0.084 Uiso 1 1 calc R
C24 C 0.5702(2) 0.49627(17) 0.20883(16) 0.0558(11) Uani 1 1 d .
H24A H 0.5896 0.4583 0.2038 0.084 Uiso 1 1 calc R
H24B H 0.5384 0.4971 0.2401 0.084 Uiso 1 1 calc R
H24C H 0.6120 0.5223 0.2138 0.084 Uiso 1 1 calc R
C25 C 0.5698(2) 0.51067(19) 0.10980(16) 0.0585(12) Uani 1 1 d .
H25A H 0.6116 0.5372 0.1123 0.088 Uiso 1 1 calc R
H25B H 0.5381 0.5203 0.0793 0.088 Uiso 1 1 calc R
H25C H 0.5893 0.4726 0.1055 0.088 Uiso 1 1 calc R
C26 C 0.43770(17) 0.73971(13) 0.19037(14) 0.0283(7) Uani 1 1 d .
C27 C 0.4575(2) 0.80250(15) 0.19486(17) 0.0455(10) Uani 1 1 d .
C28 C 0.3832(3) 0.83435(17) 0.1934(2) 0.0692(14) Uani 1 1 d .
H28A H 0.3536 0.8241 0.2242 0.104 Uiso 1 1 calc R
H28B H 0.3555 0.8246 0.1610 0.104 Uiso 1 1 calc R
H28C H 0.3930 0.8747 0.1939 0.104 Uiso 1 1 calc R
C29 C 0.5005(3) 0.82136(19) 0.1458(2) 0.0890(19) Uani 1 1 d .
H29A H 0.5083 0.8620 0.1471 0.133 Uiso 1 1 calc R
H29B H 0.4717 0.8118 0.1138 0.133 Uiso 1 1 calc R
H29C H 0.5490 0.8024 0.1450 0.133 Uiso 1 1 calc R
C30 C 0.4984(4) 0.8147(2) 0.2446(3) 0.129(3) Uani 1 1 d .
H30A H 0.5098 0.8548 0.2465 0.194 Uiso 1 1 calc R
H30B H 0.5450 0.7932 0.2456 0.194 Uiso 1 1 calc R
H30C H 0.4674 0.8041 0.2748 0.194 Uiso 1 1 calc R
C31 C 0.78852(18) 0.64451(14) 0.46147(12) 0.0269(7) Uani 1 1 d .
C32 C 0.7898(2) 0.59660(15) 0.50229(14) 0.0382(9) Uani 1 1 d .
C33 C 0.8112(3) 0.54427(17) 0.46956(17) 0.0682(14) Uani 1 1 d .
H33A H 0.8143 0.5116 0.4929 0.102 Uiso 1 1 calc R
H33B H 0.8597 0.5504 0.4529 0.102 Uiso 1 1 calc R
H33C H 0.7730 0.5377 0.4421 0.102 Uiso 1 1 calc R
C34 C 0.7128(2) 0.58648(17) 0.52629(15) 0.0504(11) Uani 1 1 d .
H34A H 0.6982 0.6192 0.5471 0.076 Uiso 1 1 calc R
H34B H 0.7149 0.5534 0.5492 0.076 Uiso 1 1 calc R
H34C H 0.6760 0.5803 0.4979 0.076 Uiso 1 1 calc R
C35 C 0.8470(2) 0.60880(19) 0.54635(15) 0.0552(11) Uani 1 1 d .
H35A H 0.8341 0.6440 0.5639 0.083 Uiso 1 1 calc R
H35B H 0.8970 0.6119 0.5311 0.083 Uiso 1 1 calc R
H35C H 0.8466 0.5782 0.5722 0.083 Uiso 1 1 calc R
C36 C 0.75012(18) 0.78339(13) 0.37407(12) 0.0254(7) Uani 1 1 d .
C37 C 0.7127(2) 0.84143(14) 0.37299(15) 0.0379(9) Uani 1 1 d .
C38 C 0.6595(2) 0.84581(17) 0.3264(2) 0.0650(14) Uani 1 1 d .
H38A H 0.6396 0.8840 0.3242 0.097 Uiso 1 1 calc R
H38B H 0.6183 0.8193 0.3308 0.097 Uiso 1 1 calc R
H38C H 0.6862 0.8370 0.2938 0.097 Uiso 1 1 calc R
C39 C 0.6681(3) 0.84628(19) 0.4250(2) 0.0786(17) Uani 1 1 d .
H39A H 0.6392 0.8811 0.4247 0.118 Uiso 1 1 calc R
H39B H 0.7029 0.8465 0.4552 0.118 Uiso 1 1 calc R
H39C H 0.6340 0.8143 0.4280 0.118 Uiso 1 1 calc R
C40 C 0.7696(2) 0.88816(15) 0.37245(17) 0.0509(11) Uani 1 1 d .
H40A H 0.8033 0.8829 0.3426 0.076 Uiso 1 1 calc R
H40B H 0.7986 0.8876 0.4056 0.076 Uiso 1 1 calc R
H40C H 0.7439 0.9242 0.3689 0.076 Uiso 1 1 calc R
C41 C 0.78277(18) 0.53806(13) 0.32052(12) 0.0255(7) Uani 1 1 d .
C42 C 0.7652(2) 0.47522(14) 0.31920(15) 0.0409(9) Uani 1 1 d .
C43 C 0.8248(3) 0.44357(17) 0.3492(2) 0.0726(15) Uani 1 1 d .
H43A H 0.8221 0.4529 0.3869 0.109 Uiso 1 1 calc R
H43B H 0.8741 0.4540 0.3359 0.109 Uiso 1 1 calc R
H43C H 0.8171 0.4033 0.3445 0.109 Uiso 1 1 calc R
C44 C 0.7677(2) 0.45650(18) 0.26119(16) 0.0567(12) Uani 1 1 d .
H44A H 0.8185 0.4611 0.2478 0.085 Uiso 1 1 calc R
H44B H 0.7331 0.4794 0.2401 0.085 Uiso 1 1 calc R
H44C H 0.7530 0.4171 0.2586 0.085 Uiso 1 1 calc R
C45 C 0.6885(2) 0.46281(16) 0.33992(17) 0.0567(12) Uani 1 1 d .
H45A H 0.6791 0.4224 0.3379 0.085 Uiso 1 1 calc R
H45B H 0.6511 0.4828 0.3186 0.085 Uiso 1 1 calc R
H45C H 0.6855 0.4751 0.3768 0.085 Uiso 1 1 calc R
C46 C 0.75693(19) 0.66017(14) 0.23018(13) 0.0306(8) Uani 1 1 d .
C47 C 0.7237(2) 0.67242(19) 0.17481(15) 0.0484(11) Uani 1 1 d .
C48 C 0.7690(4) 0.7079(4) 0.1453(3) 0.211(6) Uani 1 1 d .
H48A H 0.7649 0.7462 0.1589 0.317 Uiso 1 1 calc R
H48B H 0.7529 0.7070 0.1081 0.317 Uiso 1 1 calc R
H48C H 0.8211 0.6954 0.1481 0.317 Uiso 1 1 calc R
C49 C 0.7189(8) 0.6184(3) 0.1466(3) 0.293(9) Uani 1 1 d .
H49A H 0.6777 0.6197 0.1208 0.439 Uiso 1 1 calc R
H49B H 0.7098 0.5883 0.1721 0.439 Uiso 1 1 calc R
H49C H 0.7659 0.6113 0.1283 0.439 Uiso 1 1 calc R
C50 C 0.6485(4) 0.6950(6) 0.1784(2) 0.248(7) Uani 1 1 d .
H50A H 0.6509 0.7360 0.1800 0.371 Uiso 1 1 calc R
H50B H 0.6246 0.6807 0.2103 0.371 Uiso 1 1 calc R
H50C H 0.6192 0.6837 0.1472 0.371 Uiso 1 1 calc R
C51 C 1.00068(17) 0.61661(14) 0.38971(13) 0.0285(7) Uani 1 1 d .
C52 C 1.05357(19) 0.57723(15) 0.42041(14) 0.0380(9) Uani 1 1 d .
C53 C 1.0730(3) 0.6010(2) 0.47394(17) 0.0797(17) Uani 1 1 d .
H53A H 1.1095 0.5767 0.4917 0.120 Uiso 1 1 calc R
H53B H 1.0277 0.6034 0.4953 0.120 Uiso 1 1 calc R
H53C H 1.0944 0.6385 0.4697 0.120 Uiso 1 1 calc R
C54 C 1.1224(2) 0.5683(2) 0.38858(19) 0.0731(15) Uani 1 1 d .
H54A H 1.1474 0.6042 0.3830 0.110 Uiso 1 1 calc R
H54B H 1.1086 0.5519 0.3543 0.110 Uiso 1 1 calc R
H54C H 1.1562 0.5428 0.4076 0.110 Uiso 1 1 calc R
C55 C 1.0155(3) 0.5203(2) 0.4249(3) 0.104(2) Uani 1 1 d .
H55A H 1.0523 0.4921 0.4361 0.155 Uiso 1 1 calc R
H55B H 0.9942 0.5097 0.3905 0.155 Uiso 1 1 calc R
H55C H 0.9756 0.5224 0.4511 0.155 Uiso 1 1 calc R
C56 C 0.95223(16) 0.74515(12) 0.28833(12) 0.0236(7) Uani 1 1 d .
C57 C 0.9544(2) 0.79348(15) 0.24894(14) 0.0413(9) Uani 1 1 d .
C58 C 1.0029(4) 0.83980(18) 0.2682(2) 0.0902(19) Uani 1 1 d .
H58A H 0.9835 0.8542 0.3016 0.135 Uiso 1 1 calc R
H58B H 1.0034 0.8699 0.2419 0.135 Uiso 1 1 calc R
H58C H 1.0539 0.8258 0.2738 0.135 Uiso 1 1 calc R
C59 C 0.9815(3) 0.77259(19) 0.19489(16) 0.0685(14) Uani 1 1 d .
H59A H 1.0314 0.7561 0.1990 0.103 Uiso 1 1 calc R
H59B H 0.9837 0.8041 0.1702 0.103 Uiso 1 1 calc R
H59C H 0.9467 0.7443 0.1811 0.103 Uiso 1 1 calc R
C60 C 0.8724(3) 0.8132(2) 0.2431(2) 0.0836(17) Uani 1 1 d .
H60A H 0.8406 0.7812 0.2338 0.125 Uiso 1 1 calc R
H60B H 0.8689 0.8415 0.2151 0.125 Uiso 1 1 calc R
H60C H 0.8559 0.8294 0.2765 0.125 Uiso 1 1 calc R
C61 C 0.57632(17) 0.69609(15) 0.39123(13) 0.0330(8) Uani 1 1 d .
H61A H 0.6065 0.6990 0.4242 0.040 Uiso 1 1 calc R
H61B H 0.5838 0.7309 0.3707 0.040 Uiso 1 1 calc R
C62 C 0.58908(18) 0.59580(15) 0.39135(14) 0.0353(8) Uani 1 1 d .
H62A H 0.6046 0.5626 0.3707 0.042 Uiso 1 1 calc R
H62B H 0.6199 0.5970 0.4241 0.042 Uiso 1 1 calc R
C63 C 0.55651(16) 0.64421(13) 0.31114(12) 0.0239(7) Uani 1 1 d .
H63A H 0.5728 0.6119 0.2896 0.029 Uiso 1 1 calc R
H63B H 0.5640 0.6786 0.2899 0.029 Uiso 1 1 calc R
C64 C 0.46695(18) 0.58699(15) 0.35670(13) 0.0331(8) Uani 1 1 d .
H64A H 0.4136 0.5820 0.3654 0.040 Uiso 1 1 calc R
H64B H 0.4830 0.5538 0.3363 0.040 Uiso 1 1 calc R
C65 C 0.4883(2) 0.64088(19) 0.43465(14) 0.0495(11) Uani 1 1 d .
H65A H 0.4351 0.6375 0.4447 0.059 Uiso 1 1 calc R
H65B H 0.5184 0.6435 0.4676 0.059 Uiso 1 1 calc R
C66 C 0.45400(18) 0.68708(15) 0.35637(13) 0.0337(8) Uani 1 1 d .
H66A H 0.4606 0.7218 0.3356 0.040 Uiso 1 1 calc R
H66B H 0.4005 0.6841 0.3654 0.040 Uiso 1 1 calc R
C67 C 0.05454(16) 0.60275(13) 0.23364(12) 0.0263(7) Uani 1 1 d .
H67A H 0.0534 0.6430 0.2244 0.032 Uiso 1 1 calc R
H67B H 0.0764 0.5992 0.2696 0.032 Uiso 1 1 calc R
C68 C 0.10257(18) 0.51228(13) 0.21035(16) 0.0383(9) Uani 1 1 d .
H68A H 0.1340 0.4913 0.1852 0.046 Uiso 1 1 calc R
H68B H 0.1248 0.5078 0.2461 0.046 Uiso 1 1 calc R
C69 C 0.06710(18) 0.57818(16) 0.14230(13) 0.0379(9) Uani 1 1 d .
H69A H 0.0651 0.6182 0.1323 0.045 Uiso 1 1 calc R
H69B H 0.0982 0.5585 0.1161 0.045 Uiso 1 1 calc R
C70 C -0.01776(19) 0.51980(13) 0.24728(15) 0.0375(9) Uani 1 1 d .
H70A H 0.0045 0.5159 0.2831 0.045 Uiso 1 1 calc R
H70B H -0.0686 0.5034 0.2480 0.045 Uiso 1 1 calc R
C71 C -0.05363(19) 0.58515(16) 0.18008(13) 0.0377(9) Uani 1 1 d .
H71A H -0.0561 0.6252 0.1701 0.045 Uiso 1 1 calc R
H71B H -0.1053 0.5702 0.1794 0.045 Uiso 1 1 calc R
C72 C -0.0048(2) 0.49586(16) 0.15745(17) 0.0526(12) Uani 1 1 d .
H72A H -0.0557 0.4797 0.1569 0.063 Uiso 1 1 calc R
H72B H 0.0256 0.4747 0.1318 0.063 Uiso 1 1 calc R
C73 C 0.51441(17) 0.69174(16) 0.05452(13) 0.0332(8) Uani 1 1 d .
H73A H 0.5072 0.7267 0.0749 0.040 Uiso 1 1 calc R
H73B H 0.5396 0.6643 0.0781 0.040 Uiso 1 1 calc R
C74 C 0.40443(17) 0.71057(13) 0.00282(12) 0.0245(7) Uani 1 1 d .
H74A H 0.3956 0.7458 0.0225 0.029 Uiso 1 1 calc R
H74B H 0.3553 0.6959 -0.0091 0.029 Uiso 1 1 calc R
C75 C 0.4539(2) 0.61718(14) 0.00745(13) 0.0358(8) Uani 1 1 d .
H75A H 0.4773 0.5887 0.0308 0.043 Uiso 1 1 calc R
H75B H 0.4055 0.6021 -0.0054 0.043 Uiso 1 1 calc R
C76 C 0.5729(2) 0.65117(17) -0.01908(15) 0.0471(11) Uani 1 1 d .
H76A H 0.6055 0.6580 -0.0498 0.057 Uiso 1 1 calc R
H76B H 0.5983 0.6237 0.0043 0.057 Uiso 1 1 calc R
C77 C 0.52456(17) 0.74396(14) -0.02458(13) 0.0311(8) Uani 1 1 d .
H77A H 0.5569 0.7527 -0.0550 0.037 Uiso 1 1 calc R
H77B H 0.5165 0.7791 -0.0047 0.037 Uiso 1 1 calc R
C78 C 0.4658(2) 0.66863(13) -0.07192(13) 0.0337(8) Uani 1 1 d .
H78A H 0.4178 0.6530 -0.0849 0.040 Uiso 1 1 calc R
H78B H 0.4977 0.6756 -0.1030 0.040 Uiso 1 1 calc R
C79 C 0.4520(7) 0.8481(6) 0.3746(3) 0.366(10) Uani 1 1 d DU
H79A H 0.4295 0.8122 0.3644 0.548 Uiso 1 1 calc R
H79B H 0.5050 0.8481 0.3655 0.548 Uiso 1 1 calc R
H79C H 0.4264 0.8785 0.3558 0.548 Uiso 1 1 calc R
C80 C 0.4443(4) 0.8562(3) 0.4321(2) 0.142(4) Uani 1 1 d GDU
C81 C 0.3973(4) 0.8182(2) 0.4568(3) 0.275(9) Uani 1 1 d GDU
H81 H 0.3744 0.7891 0.4369 0.330 Uiso 1 1 calc R
C82 C 0.3838(4) 0.8230(3) 0.5106(3) 0.220(6) Uani 1 1 d GDU
H82 H 0.3517 0.7970 0.5275 0.264 Uiso 1 1 calc R
C83 C 0.4173(4) 0.8657(3) 0.5398(2) 0.173(5) Uani 1 1 d GDU
H83 H 0.4080 0.8689 0.5766 0.207 Uiso 1 1 calc R
C84 C 0.4643(3) 0.9036(2) 0.5151(2) 0.188(6) Uani 1 1 d GDU
H84 H 0.4871 0.9328 0.5350 0.226 Uiso 1 1 calc R
C85 C 0.4778(3) 0.8989(2) 0.4612(3) 0.155(4) Uani 1 1 d GDU
H85 H 0.5099 0.9249 0.4443 0.186 Uiso 1 1 calc R
C86 C 0.7737(4) 0.8435(4) 0.0262(3) 0.212(6) Uani 1 1 d DU
H86A H 0.7352 0.8530 0.0520 0.318 Uiso 1 1 calc R
H86B H 0.7874 0.8040 0.0301 0.318 Uiso 1 1 calc R
H86C H 0.7542 0.8501 -0.0096 0.318 Uiso 1 1 calc R
C87 C 0.8387(3) 0.8781(2) 0.03525(18) 0.211(7) Uani 1 1 d GDU
C88 C 0.8491(3) 0.9308(2) 0.01319(16) 0.223(8) Uani 1 1 d GDU
H88 H 0.8123 0.9460 -0.0100 0.268 Uiso 1 1 calc R
C89 C 0.9133(4) 0.96124(18) 0.0251(2) 0.308(10) Uani 1 1 d GDU
H89 H 0.9204 0.9973 0.0101 0.370 Uiso 1 1 calc R
C90 C 0.9672(3) 0.9390(2) 0.0591(2) 0.214(6) Uani 1 1 d GDU
H90 H 1.0111 0.9598 0.0673 0.257 Uiso 1 1 calc R
C91 C 0.9568(3) 0.8863(3) 0.08119(17) 0.198(6) Uani 1 1 d GDU
H91 H 0.9936 0.8710 0.1044 0.238 Uiso 1 1 calc R
C92 C 0.8926(3) 0.85583(18) 0.06925(17) 0.098(2) Uani 1 1 d GDU
H92 H 0.8855 0.8198 0.0843 0.118 Uiso 1 1 calc R
N10A N 0.60346(14) 0.64742(10) 0.35967(10) 0.0240(6) Uani 1 1 d .
N9A N 0.47509(14) 0.63807(11) 0.32304(10) 0.0249(6) Uani 1 1 d .
N12A N 0.51044(15) 0.58984(13) 0.40552(11) 0.0390(7) Uani 1 1 d .
N11A N 0.49774(15) 0.69116(14) 0.40477(11) 0.0385(7) Uani 1 1 d .
N1A N 0.10277(14) 0.57287(11) 0.19572(10) 0.0285(6) Uani 1 1 d .
N2A N 0.02744(16) 0.48878(12) 0.20982(14) 0.0432(8) Uani 1 1 d .
N3A N -0.00895(16) 0.55481(14) 0.14065(12) 0.0444(8) Uani 1 1 d .
N4A N -0.02351(14) 0.58061(11) 0.23376(10) 0.0284(6) Uani 1 1 d .
N5A N 0.44026(14) 0.66931(11) 0.03859(10) 0.0271(6) Uani 1 1 d .
N8A N 0.50243(18) 0.62752(12) -0.03765(11) 0.0394(8) Uani 1 1 d .
N7A N 0.45142(14) 0.72284(11) -0.04449(10) 0.0255(6) Uani 1 1 d .
N6A N 0.56276(15) 0.70349(13) 0.00975(11) 0.0387(7) Uani 1 1 d .
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
O1A Fe1A O13A 96.11(9) . .
O1A Fe1A O2A 95.89(9) . .
O13A Fe1A O2A 168.00(9) . .
O1A Fe1A O4A 96.25(9) . .
O13A Fe1A O4A 87.94(10) . .
O2A Fe1A O4A 90.42(10) . .
O1A Fe1A O11A 96.24(9) . .
O13A Fe1A O11A 90.90(10) . .
O2A Fe1A O11A 88.13(9) . .
O4A Fe1A O11A 167.50(9) . .
O1B Fe3B O10B 93.01(8) . .
O1B Fe3B O7B 91.85(8) . .
O10B Fe3B O7B 175.06(9) . .
O1B Fe3B O12B 98.17(8) . .
O10B Fe3B O12B 92.77(9) . .
O7B Fe3B O12B 87.40(9) . .
O1B Fe3B O9B 94.72(8) . .
O10B Fe3B O9B 85.03(9) . .
O7B Fe3B O9B 93.71(9) . .
O12B Fe3B O9B 167.03(9) . .
O1B Fe3B N7A 178.81(9) . 4_676
O10B Fe3B N7A 87.86(9) . 4_676
O7B Fe3B N7A 87.29(8) . 4_676
O12B Fe3B N7A 80.97(9) . 4_676
O9B Fe3B N7A 86.17(9) . 4_676
O1A Fe2A O3A 96.34(9) . .
O1A Fe2A O8A 93.16(8) . .
O3A Fe2A O8A 168.84(9) . .
O1A Fe2A O6A 93.10(9) . .
O3A Fe2A O6A 88.25(9) . .
O8A Fe2A O6A 97.11(9) . .
O1A Fe2A O5A 95.23(8) . .
O3A Fe2A O5A 87.23(9) . .
O8A Fe2A O5A 86.06(9) . .
O6A Fe2A O5A 170.91(9) . .
O1A Fe2A N5A 172.06(9) . .
O3A Fe2A N5A 90.98(9) . .
O8A Fe2A N5A 79.90(8) . .
O6A Fe2A N5A 84.01(9) . .
O5A Fe2A N5A 88.19(9) . .
O1B Fe1B O2B 97.03(8) . .
O1B Fe1B O11B 92.29(8) . .
O2B Fe1B O11B 170.48(9) . .
O1B Fe1B O13B 94.37(8) . .
O2B Fe1B O13B 87.19(9) . .
O11B Fe1B O13B 94.03(9) . .
O1B Fe1B O4B 94.73(8) . .
O2B Fe1B O4B 88.46(9) . .
O11B Fe1B O4B 88.87(9) . .
O13B Fe1B O4B 170.33(9) . .
O1B Fe1B N10A 174.21(9) . .
O2B Fe1B N10A 88.75(8) . .
O11B Fe1B N10A 81.93(8) . .
O13B Fe1B N10A 85.99(9) . .
O4B Fe1B N10A 85.28(8) . .
O1A Fe3A O9A 95.53(9) . .
O1A Fe3A O7A 95.52(9) . .
O9A Fe3A O7A 95.13(9) . .
O1A Fe3A O10A 94.57(9) . .
O9A Fe3A O10A 168.13(9) . .
O7A Fe3A O10A 90.08(9) . .
O1A Fe3A O12A 93.89(9) . .
O9A Fe3A O12A 83.94(10) . .
O7A Fe3A O12A 170.59(9) . .
O10A Fe3A O12A 89.18(10) . .
O1A Fe3A N9A 179.04(9) . .
O9A Fe3A N9A 84.32(9) . .
O7A Fe3A N9A 83.55(9) . .
O10A Fe3A N9A 85.68(9) . .
O12A Fe3A N9A 87.04(9) . .
O1B Fe2B O5B 96.83(9) . .
O1B Fe2B O6B 94.54(9) . .
O5B Fe2B O6B 167.64(9) . .
O1B Fe2B O8B 96.14(9) . .
O5B Fe2B O8B 88.46(10) . .
O6B Fe2B O8B 95.14(9) . .
O1B Fe2B O3B 95.89(9) . .
O5B Fe2B O3B 88.50(10) . .
O6B Fe2B O3B 85.53(9) . .
O8B Fe2B O3B 167.86(9) . .
O1B Fe2B N4A 174.58(9) . 1_655
O5B Fe2B N4A 85.93(9) . 1_655
O6B Fe2B N4A 83.14(9) . 1_655
O8B Fe2B N4A 79.23(9) . 1_655
O3B Fe2B N4A 88.83(9) . 1_655
Fe1A O1A Fe3A 120.73(10) . .
Fe1A O1A Fe2A 119.83(11) . .
Fe3A O1A Fe2A 119.44(10) . .
Fe2B O1B Fe1B 119.79(10) . .
Fe2B O1B Fe3B 120.61(10) . .
Fe1B O1B Fe3B 119.56(10) . .
C1 O12A Fe3A 132.4(2) . .
C1 O13A Fe1A 132.8(2) . .
C6 O10A Fe3A 133.7(2) . .
C6 O11A Fe1A 130.1(2) . .
C11 O4A Fe1A 132.7(2) . .
C11 O5A Fe2A 132.9(2) . .
C16 O2A Fe1A 133.3(2) . .
C16 O3A Fe2A 131.5(2) . .
C21 O8A Fe2A 130.4(2) . .
C21 O9A Fe3A 128.2(2) . .
C26 O6A Fe2A 134.1(2) . .
C26 O7A Fe3A 131.3(2) . .
C31 O10B Fe3B 128.2(2) . .
C31 O11B Fe1B 130.3(2) . .
C36 O12B Fe3B 131.1(2) . .
C36 O13B Fe1B 134.0(2) . .
C41 O4B Fe1B 132.9(2) . .
C41 O5B Fe2B 132.6(2) . .
C46 O2B Fe1B 131.2(2) . .
C46 O3B Fe2B 132.9(2) . .
C51 O8B Fe2B 131.4(2) . .
C51 O9B Fe3B 132.7(2) . .
C56 O6B Fe2B 129.33(19) . .
C56 O7B Fe3B 130.2(2) . .
O12A C1 O13A 124.9(3) . .
O12A C1 C2 118.6(3) . .
O13A C1 C2 116.4(3) . .
C3 C2 C5 110.3(3) . .
C3 C2 C4 109.7(3) . .
C5 C2 C4 108.6(3) . .
C3 C2 C1 111.2(3) . .
C5 C2 C1 109.2(3) . .
C4 C2 C1 107.8(3) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C2 C5 H5A 109.5 . .
C2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
O10A C6 O11A 125.1(3) . .
O10A C6 C7 117.4(3) . .
O11A C6 C7 117.4(3) . .
C9 C7 C10 110.1(3) . .
C9 C7 C8 109.2(4) . .
C10 C7 C8 110.1(3) . .
C9 C7 C6 105.6(3) . .
C10 C7 C6 111.6(3) . .
C8 C7 C6 110.2(3) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O5A C11 O4A 124.9(3) . .
O5A C11 C12 118.5(3) . .
O4A C11 C12 116.6(3) . .
C14 C12 C15 109.4(4) . .
C14 C12 C13 108.6(4) . .
C15 C12 C13 110.4(4) . .
C14 C12 C11 111.8(3) . .
C15 C12 C11 107.4(3) . .
C13 C12 C11 109.2(3) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O2A C16 O3A 125.7(3) . .
O2A C16 C17 117.2(3) . .
O3A C16 C17 117.1(3) . .
C18 C17 C19 109.8(3) . .
C18 C17 C16 110.6(3) . .
C19 C17 C16 110.7(3) . .
C18 C17 C20 110.0(3) . .
C19 C17 C20 109.9(3) . .
C16 C17 C20 105.7(3) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O9A C21 O8A 124.5(3) . .
O9A C21 C22 118.5(3) . .
O8A C21 C22 116.8(3) . .
C25 C22 C24 111.7(3) . .
C25 C22 C21 112.0(3) . .
C24 C22 C21 109.8(3) . .
C25 C22 C23 108.7(3) . .
C24 C22 C23 109.8(3) . .
C21 C22 C23 104.6(3) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C22 C25 H25A 109.5 . .
C22 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C22 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O6A C26 O7A 125.0(3) . .
O6A C26 C27 117.1(3) . .
O7A C26 C27 117.9(3) . .
C30 C27 C28 110.2(4) . .
C30 C27 C29 112.5(5) . .
C28 C27 C29 106.1(4) . .
C30 C27 C26 111.4(3) . .
C28 C27 C26 106.4(3) . .
C29 C27 C26 110.0(3) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O11B C31 O10B 125.0(3) . .
O11B C31 C32 117.0(3) . .
O10B C31 C32 117.7(3) . .
C34 C32 C35 109.8(3) . .
C34 C32 C31 112.1(3) . .
C35 C32 C31 110.5(3) . .
C34 C32 C33 108.3(3) . .
C35 C32 C33 112.0(3) . .
C31 C32 C33 104.1(3) . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C34 H34A 109.5 . .
C32 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C32 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C32 C35 H35A 109.5 . .
C32 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C32 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
O13B C36 O12B 125.3(3) . .
O13B C36 C37 117.3(3) . .
O12B C36 C37 117.3(3) . .
C38 C37 C40 111.1(3) . .
C38 C37 C36 110.3(3) . .
C40 C37 C36 111.8(3) . .
C38 C37 C39 109.4(4) . .
C40 C37 C39 107.8(3) . .
C36 C37 C39 106.3(3) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
O4B C41 O5B 125.1(3) . .
O4B C41 C42 119.2(3) . .
O5B C41 C42 115.7(3) . .
C45 C42 C43 111.7(4) . .
C45 C42 C41 111.9(3) . .
C43 C42 C41 109.7(3) . .
C45 C42 C44 108.2(3) . .
C43 C42 C44 107.9(3) . .
C41 C42 C44 107.3(3) . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C42 C44 H44A 109.5 . .
C42 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C42 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C42 C45 H45A 109.5 . .
C42 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C42 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
O2B C46 O3B 126.2(3) . .
O2B C46 C47 117.0(3) . .
O3B C46 C47 116.7(3) . .
C48 C47 C50 110.6(7) . .
C48 C47 C49 107.7(7) . .
C50 C47 C49 107.7(7) . .
C48 C47 C46 112.4(4) . .
C50 C47 C46 111.2(4) . .
C49 C47 C46 107.0(4) . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C47 C50 H50A 109.5 . .
C47 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C47 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
O9B C51 O8B 125.1(3) . .
O9B C51 C52 119.1(3) . .
O8B C51 C52 115.8(3) . .
C54 C52 C53 110.8(4) . .
C54 C52 C55 106.5(4) . .
C53 C52 C55 111.6(4) . .
C54 C52 C51 108.8(3) . .
C53 C52 C51 111.0(3) . .
C55 C52 C51 108.0(3) . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C52 C54 H54A 109.5 . .
C52 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C52 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C52 C55 H55A 109.5 . .
C52 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C52 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
O7B C56 O6B 125.4(3) . .
O7B C56 C57 116.9(3) . .
O6B C56 C57 117.5(3) . .
C58 C57 C56 111.6(3) . .
C58 C57 C59 110.1(4) . .
C56 C57 C59 110.2(3) . .
C58 C57 C60 110.8(4) . .
C56 C57 C60 105.2(3) . .
C59 C57 C60 108.8(4) . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C57 C59 H59A 109.5 . .
C57 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C57 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C57 C60 H60A 109.5 . .
C57 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C57 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
N11A C61 N10A 112.5(3) . .
N11A C61 H61A 109.1 . .
N10A C61 H61A 109.1 . .
N11A C61 H61B 109.1 . .
N10A C61 H61B 109.1 . .
H61A C61 H61B 107.8 . .
N12A C62 N10A 112.5(3) . .
N12A C62 H62A 109.1 . .
N10A C62 H62A 109.1 . .
N12A C62 H62B 109.1 . .
N10A C62 H62B 109.1 . .
H62A C62 H62B 107.8 . .
N10A C63 N9A 112.5(2) . .
N10A C63 H63A 109.1 . .
N9A C63 H63A 109.1 . .
N10A C63 H63B 109.1 . .
N9A C63 H63B 109.1 . .
H63A C63 H63B 107.8 . .
N12A C64 N9A 113.0(3) . .
N12A C64 H64A 109.0 . .
N9A C64 H64A 109.0 . .
N12A C64 H64B 109.0 . .
N9A C64 H64B 109.0 . .
H64A C64 H64B 107.8 . .
N11A C65 N12A 113.2(3) . .
N11A C65 H65A 108.9 . .
N12A C65 H65A 108.9 . .
N11A C65 H65B 108.9 . .
N12A C65 H65B 108.9 . .
H65A C65 H65B 107.7 . .
N11A C66 N9A 113.1(3) . .
N11A C66 H66A 109.0 . .
N9A C66 H66A 109.0 . .
N11A C66 H66B 109.0 . .
N9A C66 H66B 109.0 . .
H66A C66 H66B 107.8 . .
N1A C67 N4A 112.5(2) . .
N1A C67 H67A 109.1 . .
N4A C67 H67A 109.1 . .
N1A C67 H67B 109.1 . .
N4A C67 H67B 109.1 . .
H67A C67 H67B 107.8 . .
N2A C68 N1A 112.1(3) . .
N2A C68 H68A 109.2 . .
N1A C68 H68A 109.2 . .
N2A C68 H68B 109.2 . .
N1A C68 H68B 109.2 . .
H68A C68 H68B 107.9 . .
N3A C69 N1A 112.3(3) . .
N3A C69 H69A 109.1 . .
N1A C69 H69A 109.1 . .
N3A C69 H69B 109.1 . .
N1A C69 H69B 109.1 . .
H69A C69 H69B 107.9 . .
N2A C70 N4A 112.5(3) . .
N2A C70 H70A 109.1 . .
N4A C70 H70A 109.1 . .
N2A C70 H70B 109.1 . .
N4A C70 H70B 109.1 . .
H70A C70 H70B 107.8 . .
N4A C71 N3A 113.3(3) . .
N4A C71 H71A 108.9 . .
N3A C71 H71A 108.9 . .
N4A C71 H71B 108.9 . .
N3A C71 H71B 108.9 . .
H71A C71 H71B 107.7 . .
N2A C72 N3A 113.2(3) . .
N2A C72 H72A 108.9 . .
N3A C72 H72A 108.9 . .
N2A C72 H72B 108.9 . .
N3A C72 H72B 108.9 . .
H72A C72 H72B 107.7 . .
N6A C73 N5A 113.3(3) . .
N6A C73 H73A 108.9 . .
N5A C73 H73A 108.9 . .
N6A C73 H73B 108.9 . .
N5A C73 H73B 108.9 . .
H73A C73 H73B 107.7 . .
N5A C74 N7A 112.0(2) . .
N5A C74 H74A 109.2 . .
N7A C74 H74A 109.2 . .
N5A C74 H74B 109.2 . .
N7A C74 H74B 109.2 . .
H74A C74 H74B 107.9 . .
N8A C75 N5A 111.9(3) . .
N8A C75 H75A 109.2 . .
N5A C75 H75A 109.2 . .
N8A C75 H75B 109.2 . .
N5A C75 H75B 109.2 . .
H75A C75 H75B 107.9 . .
N8A C76 N6A 112.5(3) . .
N8A C76 H76A 109.1 . .
N6A C76 H76A 109.1 . .
N8A C76 H76B 109.1 . .
N6A C76 H76B 109.1 . .
H76A C76 H76B 107.8 . .
N6A C77 N7A 112.4(3) . .
N6A C77 H77A 109.1 . .
N7A C77 H77A 109.1 . .
N6A C77 H77B 109.1 . .
N7A C77 H77B 109.1 . .
H77A C77 H77B 107.9 . .
N8A C78 N7A 112.7(3) . .
N8A C78 H78A 109.0 . .
N7A C78 H78A 109.0 . .
N8A C78 H78B 109.0 . .
N7A C78 H78B 109.0 . .
H78A C78 H78B 107.8 . .
C80 C79 H79A 109.5 . .
C80 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
C80 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C81 C80 C85 120.0 . .
C81 C80 C79 114.8(6) . .
C85 C80 C79 125.1(6) . .
C80 C81 C82 120.0 . .
C80 C81 H81 120.0 . .
C82 C81 H81 120.0 . .
C83 C82 C81 120.0 . .
C83 C82 H82 120.0 . .
C81 C82 H82 120.0 . .
C84 C83 C82 120.0 . .
C84 C83 H83 120.0 . .
C82 C83 H83 120.0 . .
C83 C84 C85 120.0 . .
C83 C84 H84 120.0 . .
C85 C84 H84 120.0 . .
C84 C85 C80 120.0 . .
C84 C85 H85 120.0 . .
C80 C85 H85 120.0 . .
C87 C86 H86A 109.5 . .
C87 C86 H86B 109.5 . .
H86A C86 H86B 109.5 . .
C87 C86 H86C 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
C88 C87 C92 120.0 . .
C88 C87 C86 124.4(5) . .
C92 C87 C86 115.5(5) . .
C87 C88 C89 120.0 . .
C87 C88 H88 120.0 . .
C89 C88 H88 120.0 . .
C90 C89 C88 120.0 . .
C90 C89 H89 120.0 . .
C88 C89 H89 120.0 . .
C91 C90 C89 120.0 . .
C91 C90 H90 120.0 . .
C89 C90 H90 120.0 . .
C90 C91 C92 120.0 . .
C90 C91 H91 120.0 . .
C92 C91 H91 120.0 . .
C91 C92 C87 120.0 . .
C91 C92 H92 120.0 . .
C87 C92 H92 120.0 . .
C63 N10A C62 107.6(2) . .
C63 N10A C61 107.3(2) . .
C62 N10A C61 107.3(3) . .
C63 N10A Fe1B 116.97(17) . .
C62 N10A Fe1B 109.33(18) . .
C61 N10A Fe1B 107.97(18) . .
C66 N9A C64 106.9(3) . .
C66 N9A C63 106.8(2) . .
C64 N9A C63 107.2(2) . .
C66 N9A Fe3A 110.52(18) . .
C64 N9A Fe3A 110.42(19) . .
C63 N9A Fe3A 114.64(18) . .
C64 N12A C62 107.7(3) . .
C64 N12A C65 108.5(3) . .
C62 N12A C65 107.8(3) . .
C65 N11A C66 108.9(3) . .
C65 N11A C61 108.2(3) . .
C66 N11A C61 108.7(3) . .
C67 N1A C69 107.4(2) . .
C67 N1A C68 107.7(2) . .
C69 N1A C68 107.7(3) . .
C72 N2A C70 108.5(3) . .
C72 N2A C68 108.7(3) . .
C70 N2A C68 108.5(3) . .
C69 N3A C72 108.1(3) . .
C69 N3A C71 107.6(3) . .
C72 N3A C71 107.5(3) . .
C71 N4A C67 107.9(2) . .
C71 N4A C70 108.0(3) . .
C67 N4A C70 106.4(2) . .
C71 N4A Mn2B 110.25(19) . 1_455
C67 N4A Mn2B 113.78(18) . 1_455
C70 N4A Mn2B 110.29(19) . 1_455
C71 N4A Fe2B 110.25(19) . 1_455
C67 N4A Fe2B 113.78(18) . 1_455
C70 N4A Fe2B 110.29(19) . 1_455
Mn2B N4A Fe2B 0.00(2) 1_455 1_455
C74 N5A C73 107.8(2) . .
C74 N5A C75 107.8(2) . .
C73 N5A C75 107.0(3) . .
C74 N5A Fe2A 115.92(18) . .
C73 N5A Fe2A 107.73(18) . .
C75 N5A Fe2A 110.20(19) . .
C76 N8A C78 108.2(3) . .
C76 N8A C75 109.5(3) . .
C78 N8A C75 108.1(3) . .
C77 N7A C78 107.2(2) . .
C77 N7A C74 107.2(2) . .
C78 N7A C74 107.6(2) . .
C77 N7A Mn3B 113.39(18) . 4_575
C78 N7A Mn3B 109.08(18) . 4_575
C74 N7A Mn3B 112.07(17) . 4_575
C77 N7A Fe3B 113.39(18) . 4_575
C78 N7A Fe3B 109.08(18) . 4_575
C74 N7A Fe3B 112.07(17) . 4_575
Mn3B N7A Fe3B 0.00(3) 4_575 4_575
C76 N6A C73 107.5(3) . .
C76 N6A C77 109.2(3) . .
C73 N6A C77 108.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1A O1A 1.897(2) .
Fe1A O13A 2.044(2) .
Fe1A O2A 2.045(2) .
Fe1A O4A 2.051(2) .
Fe1A O11A 2.052(2) .
Fe3B O1B 1.942(2) .
Fe3B O10B 2.062(2) .
Fe3B O7B 2.073(2) .
Fe3B O12B 2.080(2) .
Fe3B O9B 2.088(2) .
Fe3B N7A 2.353(3) 4_676
Fe2A O1A 1.943(2) .
Fe2A O3A 2.056(2) .
Fe2A O8A 2.067(2) .
Fe2A O6A 2.072(2) .
Fe2A O5A 2.098(2) .
Fe2A N5A 2.388(3) .
Fe1B O1B 1.935(2) .
Fe1B O2B 2.048(2) .
Fe1B O11B 2.071(2) .
Fe1B O13B 2.077(2) .
Fe1B O4B 2.093(2) .
Fe1B N10A 2.372(2) .
Fe3A O1A 1.929(2) .
Fe3A O9A 2.051(2) .
Fe3A O7A 2.064(2) .
Fe3A O10A 2.065(2) .
Fe3A O12A 2.081(2) .
Fe3A N9A 2.355(3) .
Fe2B O1B 1.892(2) .
Fe2B O5B 2.029(2) .
Fe2B O6B 2.031(2) .
Fe2B O8B 2.050(2) .
Fe2B O3B 2.072(2) .
Fe2B N4A 2.381(3) 1_655
O12A C1 1.249(4) .
O13A C1 1.261(4) .
O10A C6 1.250(4) .
O11A C6 1.265(4) .
O4A C11 1.268(4) .
O5A C11 1.243(4) .
O2A C16 1.253(4) .
O3A C16 1.258(4) .
O8A C21 1.259(4) .
O9A C21 1.258(4) .
O6A C26 1.258(4) .
O7A C26 1.262(4) .
O10B C31 1.261(4) .
O11B C31 1.253(4) .
O12B C36 1.252(4) .
O13B C36 1.246(4) .
O4B C41 1.246(4) .
O5B C41 1.259(4) .
O2B C46 1.242(4) .
O3B C46 1.258(4) .
O8B C51 1.267(4) .
O9B C51 1.243(4) .
O6B C56 1.258(4) .
O7B C56 1.247(4) .
C1 C2 1.535(4) .
C2 C3 1.518(5) .
C2 C5 1.520(5) .
C2 C4 1.521(5) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.529(4) .
C7 C9 1.520(5) .
C7 C10 1.521(5) .
C7 C8 1.527(5) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.534(5) .
C12 C14 1.506(5) .
C12 C15 1.518(5) .
C12 C13 1.528(6) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.535(4) .
C17 C18 1.524(5) .
C17 C19 1.526(5) .
C17 C20 1.535(5) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.540(4) .
C22 C25 1.519(5) .
C22 C24 1.536(5) .
C22 C23 1.546(5) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C27 1.544(5) .
C27 C30 1.478(6) .
C27 C28 1.531(5) .
C27 C29 1.536(6) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.541(5) .
C32 C34 1.530(5) .
C32 C35 1.533(5) .
C32 C33 1.549(5) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 C37 1.540(4) .
C37 C38 1.510(5) .
C37 C40 1.511(5) .
C37 C39 1.550(5) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C42 1.533(4) .
C42 C45 1.504(5) .
C42 C43 1.506(6) .
C42 C44 1.535(5) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 C47 1.543(5) .
C47 C48 1.394(7) .
C47 C50 1.455(7) .
C47 C49 1.476(9) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 C52 1.538(4) .
C52 C54 1.494(5) .
C52 C53 1.505(6) .
C52 C55 1.527(6) .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 C57 1.525(4) .
C57 C58 1.485(6) .
C57 C59 1.539(5) .
C57 C60 1.545(6) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 N11A 1.456(4) .
C61 N10A 1.494(4) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 N12A 1.463(4) .
C62 N10A 1.494(4) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 N10A 1.482(4) .
C63 N9A 1.498(4) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 N12A 1.454(4) .
C64 N9A 1.495(4) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 N11A 1.430(5) .
C65 N12A 1.481(5) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 N11A 1.449(4) .
C66 N9A 1.493(4) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 N1A 1.481(4) .
C67 N4A 1.494(4) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68 N2A 1.457(4) .
C68 N1A 1.493(4) .
C68 H68A 0.9900 .
C68 H68B 0.9900 .
C69 N3A 1.471(4) .
C69 N1A 1.493(4) .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C70 N2A 1.455(4) .
C70 N4A 1.495(4) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 N4A 1.459(4) .
C71 N3A 1.475(4) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 N2A 1.448(5) .
C72 N3A 1.472(5) .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C73 N6A 1.460(4) .
C73 N5A 1.483(4) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 N5A 1.479(4) .
C74 N7A 1.499(4) .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C75 N8A 1.462(4) .
C75 N5A 1.495(4) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C76 N8A 1.454(5) .
C76 N6A 1.459(5) .
C76 H76A 0.9900 .
C76 H76B 0.9900 .
C77 N6A 1.464(4) .
C77 N7A 1.485(4) .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C78 N8A 1.460(4) .
C78 N7A 1.493(4) .
C78 H78A 0.9900 .
C78 H78B 0.9900 .
C79 C80 1.474(5) .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
C80 C81 1.3900 .
C80 C85 1.3900 .
C81 C82 1.3900 .
C81 H81 0.9500 .
C82 C83 1.3900 .
C82 H82 0.9500 .
C83 C84 1.3900 .
C83 H83 0.9500 .
C84 C85 1.3900 .
C84 H84 0.9500 .
C85 H85 0.9500 .
C86 C87 1.444(5) .
C86 H86A 0.9800 .
C86 H86B 0.9800 .
C86 H86C 0.9800 .
C87 C88 1.3900 .
C87 C92 1.3900 .
C88 C89 1.3900 .
C88 H88 0.9500 .
C89 C90 1.3900 .
C89 H89 0.9500 .
C90 C91 1.3900 .
C90 H90 0.9500 .
C91 C92 1.3900 .
C91 H91 0.9500 .
C92 H92 0.9500 .
N4A Mn2B 2.381(3) 1_455
N4A Fe2B 2.381(3) 1_455
N7A Mn3B 2.353(3) 4_575
N7A Fe3B 2.353(3) 4_575
