#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:00:51 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179462 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/59/4335944.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_4335944
loop_
_publ_author_name
'Antonio Masello'
'Khalil A. Abboud'
'Wolfgang Wernsdorfer'
'George Christou'
_publ_section_title
;
 Mn8Cluster with Ferrocene-1,1'-Dicarboxylate Ligation: Single-Molecule
 Magnetism with Multiple External Redox Centers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10414
_journal_page_last               10423
_journal_paper_doi               10.1021/ic4011955
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C90 H102 Fe6 Mn8 N6 O40'
_chemical_formula_weight         2682.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 97.885(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.282(3)
_cell_length_b                   19.331(3)
_cell_length_c                   22.198(3)
_cell_measurement_reflns_used    80
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     9896(2)
_computing_cell_refinement
'Bruker SMART v5.624 & SAINT 6.36a (Bruker 1998)'
_computing_data_collection       'Bruker SMART v5.624 (Bruker 1998)'
_computing_data_reduction        'Bruker SHELXTL v6.14 (Bruker 2000)'
_computing_molecular_graphics    'Bruker SHELXTL v6.14'
_computing_publication_material  'Bruker SHELXTL v6.14'
_computing_structure_refinement  'Bruker SHELXTL v6.14'
_computing_structure_solution    'Bruker SHELXTL v6.14'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'SMART CCD area detector'
_diffrn_measurement_method       'ω 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  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            32126
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.921
_exptl_absorpt_correction_T_max  0.7000
_exptl_absorpt_correction_T_min  0.6351
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL  v6.14 (Bruker 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_description       needle
_exptl_crystal_F_000             5320
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         11193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0441
_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)+(0.0416P)²+7.8904P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                7031
_reflns_number_total             11193
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic4011955_si_002_1.cif
_cod_data_source_block           m89
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Integration' changed to
'integration' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        9896(3)
_cod_database_code               4335944
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.62190(2) 0.84459(3) 0.31741(2) 0.02994(14) Uani 1 1 d . . .
Mn2 Mn 0.51816(2) 0.78556(3) 0.18503(2) 0.02605(13) Uani 1 1 d . . .
Mn3 Mn 0.56251(2) 0.68057(3) 0.28418(2) 0.02650(13) Uani 1 1 d . . .
Mn4 Mn 0.53900(3) 0.62358(3) 0.12566(2) 0.03243(14) Uani 1 1 d . . .
Fe1 Fe 0.5000 1.06555(4) 0.2500 0.0415(2) Uani 1 2 d S . .
Fe2 Fe 0.75399(2) 0.73529(3) 0.16307(2) 0.03548(14) Uani 1 1 d . . .
Fe3 Fe 0.5000 0.39886(5) 0.2500 0.0728(4) Uani 1 2 d S . .
Fe4 Fe 0.63201(3) 0.71954(3) 0.53663(3) 0.04519(17) Uani 1 1 d . . .
N1 N 0.66024(16) 0.54620(18) 0.02412(16) 0.0460(9) Uani 1 1 d . . .
N2 N 0.40336(17) 0.0658(2) 0.00403(17) 0.0583(11) Uani 1 1 d . . .
N3 N 0.2515(4) 0.0092(5) 0.3089(5) 0.049(2) Uiso 0.50 1 d P A 1
N4 N 0.2553(4) 0.0219(5) 0.3308(5) 0.051(3) Uiso 0.50 1 d P B 2
O1 O 0.51707(10) 0.88834(12) 0.18520(10) 0.0294(6) Uani 1 1 d . . .
O2 O 0.59946(11) 0.91648(13) 0.24588(11) 0.0354(6) Uani 1 1 d . . .
O3 O 0.59607(11) 0.78944(13) 0.15853(11) 0.0324(6) Uani 1 1 d . . .
O4 O 0.60097(11) 0.69444(14) 0.10057(12) 0.0385(6) Uani 1 1 d . . .
O5 O 0.68714(11) 0.77502(14) 0.30092(12) 0.0379(6) Uani 1 1 d . . .
O6 O 0.64094(11) 0.68114(13) 0.25685(11) 0.0333(6) Uani 1 1 d . . .
O7 O 0.57511(14) 0.54779(15) 0.18706(13) 0.0547(8) Uani 1 1 d . . .
O8 O 0.56187(12) 0.57666(13) 0.28246(11) 0.0371(6) Uani 1 1 d . . .
O9 O 0.60424(11) 0.67288(13) 0.37315(11) 0.0349(6) Uani 1 1 d . . .
O10 O 0.54277(11) 0.61030(13) 0.42152(12) 0.0370(6) Uani 1 1 d . . .
O11 O 0.60087(12) 0.84733(13) 0.40595(11) 0.0371(6) Uani 1 1 d . . .
O12 O 0.51958(12) 0.78503(13) 0.40827(12) 0.0373(6) Uani 1 1 d . . .
O13 O 0.57357(12) 0.56002(14) 0.05837(12) 0.0406(7) Uani 1 1 d . . .
O14 O 0.68760(15) 0.91845(17) 0.35402(15) 0.0433(7) Uani 1 1 d . . .
H14A H 0.6743(18) 0.951(2) 0.374(2) 0.048(15) Uiso 1 1 d . . .
H14B H 0.707(2) 0.939(3) 0.332(2) 0.066(18) Uiso 1 1 d . . .
O15 O 0.55425(10) 0.77990(12) 0.28280(10) 0.0274(5) Uani 1 1 d . . .
O16 O 0.48307(11) 0.68668(12) 0.30607(11) 0.0316(6) Uani 1 1 d . . .
O17 O 0.4972(6) 0.4363(7) 0.0642(6) 0.068(4) Uiso 0.25 1 d P . .
H17B H 0.4819 0.4457 0.0170 0.102 Uiso 0.25 1 d PR . .
H17C H 0.4970 0.4050 0.0817 0.102 Uiso 0.25 1 d PR . .
O18 O 0.5775(9) 0.6938(10) -0.0423(10) 0.129(7) Uiso 0.25 1 d P . .
H18B H 0.5508 0.7004 -0.0512 0.193 Uiso 0.25 1 d PR . .
H18C H 0.5781 0.6834 0.0011 0.193 Uiso 0.25 1 d PR . .
O19 O 0.35299(13) 0.02411(17) 0.07666(15) 0.0578(9) Uani 1 1 d . . .
O20 O 0.2368(3) -0.0299(4) 0.2144(4) 0.057(2) Uiso 0.50 1 d P A 1
O21 O 0.2518(5) -0.0342(5) 0.2398(5) 0.090(3) Uiso 0.50 1 d P B 2
C1 C 0.55407(16) 0.93118(19) 0.21050(16) 0.0307(8) Uani 1 1 d . . .
C2 C 0.54255(17) 1.0045(2) 0.19611(17) 0.0366(9) Uani 1 1 d . . .
C3 C 0.5782(2) 1.0617(2) 0.21889(19) 0.0475(11) Uani 1 1 d . . .
H3A H 0.6171 1.0589 0.2443 0.057 Uiso 1 1 calc R . .
C4 C 0.5486(2) 1.1228(2) 0.1979(2) 0.0610(14) Uani 1 1 d . . .
H4A H 0.5627 1.1710 0.2070 0.073 Uiso 1 1 calc R . .
C5 C 0.4955(2) 1.1049(2) 0.1636(2) 0.0580(13) Uani 1 1 d . . .
H5A H 0.4656 1.1380 0.1441 0.070 Uiso 1 1 calc R . .
C6 C 0.49126(19) 1.0317(2) 0.16200(17) 0.0418(10) Uani 1 1 d . . .
H6A H 0.4581 1.0041 0.1408 0.050 Uiso 1 1 calc R . .
C7 C 0.62080(16) 0.7494(2) 0.12498(16) 0.0318(9) Uani 1 1 d . . .
C8 C 0.67960(16) 0.7718(2) 0.11413(16) 0.0342(9) Uani 1 1 d . . .
C9 C 0.71546(17) 0.7392(2) 0.07525(16) 0.0383(9) Uani 1 1 d . . .
H9A H 0.7046 0.6986 0.0482 0.046 Uiso 1 1 calc R . .
C10 C 0.76939(19) 0.7753(2) 0.08141(19) 0.0466(11) Uani 1 1 d . . .
H10A H 0.8032 0.7638 0.0598 0.056 Uiso 1 1 calc R . .
C11 C 0.76752(19) 0.8293(2) 0.1243(2) 0.0480(11) Uani 1 1 d . . .
H11A H 0.7996 0.8624 0.1382 0.058 Uiso 1 1 calc R . .
C12 C 0.71253(17) 0.8274(2) 0.14454(18) 0.0389(10) Uani 1 1 d . . .
H12A H 0.6990 0.8592 0.1752 0.047 Uiso 1 1 calc R . .
C13 C 0.68456(17) 0.7202(2) 0.26976(16) 0.0337(9) Uani 1 1 d . . .
C14 C 0.73775(17) 0.6984(2) 0.24450(17) 0.0359(9) Uani 1 1 d . . .
C15 C 0.74065(18) 0.6424(2) 0.20302(17) 0.0384(10) Uani 1 1 d . . .
H15A H 0.7086 0.6092 0.1893 0.046 Uiso 1 1 calc R . .
C16 C 0.79636(18) 0.6426(2) 0.18376(18) 0.0462(11) Uani 1 1 d . . .
H16A H 0.8104 0.6098 0.1541 0.055 Uiso 1 1 calc R . .
C17 C 0.82786(18) 0.6983(2) 0.21309(19) 0.0470(11) Uani 1 1 d . . .
H17A H 0.8683 0.7117 0.2077 0.056 Uiso 1 1 calc R . .
C18 C 0.79211(17) 0.7335(2) 0.25123(17) 0.0412(10) Uani 1 1 d . . .
H18A H 0.8033 0.7745 0.2777 0.049 Uiso 1 1 calc R . .
C19 C 0.5690(2) 0.5337(2) 0.24128(19) 0.0464(11) Uani 1 1 d . . .
C20 C 0.5719(2) 0.4599(2) 0.2596(2) 0.0597(14) Uani 1 1 d . . .
C21 C 0.5794(3) 0.4030(3) 0.2207(2) 0.082(2) Uani 1 1 d . . .
H21A H 0.5869 0.4058 0.1775 0.099 Uiso 1 1 calc R . .
C22 C 0.5748(3) 0.3414(3) 0.2549(3) 0.108(3) Uani 1 1 d . . .
H22A H 0.5778 0.2931 0.2395 0.130 Uiso 1 1 calc R . .
C23 C 0.5639(3) 0.3601(3) 0.3136(3) 0.095(2) Uani 1 1 d . . .
H23A H 0.5581 0.3273 0.3470 0.114 Uiso 1 1 calc R . .
C24 C 0.5617(3) 0.4331(2) 0.3168(2) 0.0724(17) Uani 1 1 d . . .
H24A H 0.5548 0.4609 0.3531 0.087 Uiso 1 1 calc R . .
C25 C 0.58976(17) 0.64193(19) 0.41863(17) 0.0330(9) Uani 1 1 d . . .
C26 C 0.63277(17) 0.64277(19) 0.47493(18) 0.0344(9) Uani 1 1 d . . .
C27 C 0.62322(19) 0.6149(2) 0.53219(19) 0.0421(10) Uani 1 1 d . . .
H27A H 0.5886 0.5877 0.5405 0.051 Uiso 1 1 calc R . .
C28 C 0.6725(2) 0.6321(2) 0.5752(2) 0.0527(12) Uani 1 1 d . . .
H28A H 0.6780 0.6202 0.6195 0.063 Uiso 1 1 calc R . .
C29 C 0.7114(2) 0.6701(2) 0.5450(2) 0.0581(13) Uani 1 1 d . . .
H29A H 0.7491 0.6900 0.5642 0.070 Uiso 1 1 calc R . .
C30 C 0.68736(18) 0.6771(2) 0.4827(2) 0.0454(11) Uani 1 1 d . . .
H30A H 0.7055 0.7015 0.4504 0.054 Uiso 1 1 calc R . .
C31 C 0.56635(19) 0.81153(19) 0.43248(17) 0.0347(9) Uani 1 1 d . . .
C32 C 0.5828(2) 0.8005(2) 0.49906(17) 0.0414(10) Uani 1 1 d . . .
C33 C 0.5513(2) 0.7609(2) 0.5381(2) 0.0556(13) Uani 1 1 d . . .
H33A H 0.5135 0.7368 0.5260 0.067 Uiso 1 1 calc R . .
C34 C 0.5835(3) 0.7618(3) 0.5969(2) 0.079(2) Uani 1 1 d . . .
H34A H 0.5723 0.7383 0.6337 0.095 Uiso 1 1 calc R . .
C35 C 0.6338(3) 0.8013(3) 0.5951(2) 0.082(2) Uani 1 1 d . . .
H35A H 0.6645 0.8100 0.6304 0.099 Uiso 1 1 calc R . .
C36 C 0.6349(2) 0.8257(2) 0.5345(2) 0.0586(14) Uani 1 1 d . . .
H36A H 0.6656 0.8549 0.5198 0.070 Uiso 1 1 calc R . .
C37 C 0.6270(2) 0.5500(2) 0.0671(2) 0.0450(11) Uani 1 1 d . . .
H37A H 0.6449 0.5448 0.1080 0.054 Uiso 1 1 calc R . .
C38 C 0.6338(3) 0.5515(3) -0.0392(2) 0.0797(17) Uani 1 1 d . . .
H38A H 0.5924 0.5618 -0.0408 0.120 Uiso 1 1 calc R . .
H38B H 0.6385 0.5075 -0.0600 0.120 Uiso 1 1 calc R . .
H38C H 0.6527 0.5885 -0.0593 0.120 Uiso 1 1 calc R . .
C39 C 0.7217(2) 0.5308(3) 0.0366(3) 0.0755(17) Uani 1 1 d . . .
H39A H 0.7336 0.5293 0.0807 0.113 Uiso 1 1 calc R . .
H39B H 0.7437 0.5669 0.0187 0.113 Uiso 1 1 calc R . .
H39C H 0.7294 0.4859 0.0188 0.113 Uiso 1 1 calc R . .
C40 C 0.3912(3) 0.1372(3) 0.0179(3) 0.092(2) Uani 1 1 d . . .
H40A H 0.3675 0.1387 0.0511 0.139 Uiso 1 1 calc R . .
H40B H 0.3703 0.1595 -0.0182 0.139 Uiso 1 1 calc R . .
H40C H 0.4278 0.1617 0.0303 0.139 Uiso 1 1 calc R . .
C41 C 0.4381(3) 0.0532(4) -0.0441(3) 0.121(3) Uani 1 1 d . . .
H41A H 0.4426 0.0032 -0.0493 0.181 Uiso 1 1 calc R . .
H41B H 0.4764 0.0744 -0.0334 0.181 Uiso 1 1 calc R . .
H41C H 0.4190 0.0734 -0.0821 0.181 Uiso 1 1 calc R . .
C42 C 0.3824(2) 0.0153(3) 0.0354(2) 0.0508(12) Uani 1 1 d . . .
H42A H 0.3909 -0.0309 0.0252 0.061 Uiso 1 1 calc R . .
C43 C 0.2734(4) -0.0192(5) 0.2665(4) 0.039(2) Uiso 0.50 1 d P A 1
H43A H 0.3131 -0.0323 0.2707 0.047 Uiso 0.50 1 calc PR A 1
C44 C 0.1981(4) 0.0322(6) 0.3203(5) 0.065(3) Uiso 0.50 1 d P A 1
H44A H 0.1687 0.0206 0.2858 0.098 Uiso 0.50 1 calc PR A 1
H44B H 0.1994 0.0825 0.3261 0.098 Uiso 0.50 1 calc PR A 1
H44C H 0.1882 0.0099 0.3572 0.098 Uiso 0.50 1 calc PR A 1
C45 C 0.3026(10) 0.0147(11) 0.3461(10) 0.151(9) Uiso 0.50 1 d P A 1
H45A H 0.3335 -0.0064 0.3264 0.226 Uiso 0.50 1 calc PR A 1
H45B H 0.2997 -0.0092 0.3845 0.226 Uiso 0.50 1 calc PR A 1
H45C H 0.3115 0.0636 0.3541 0.226 Uiso 0.50 1 calc PR A 1
C46 C 0.2256(8) -0.0019(8) 0.2743(8) 0.107(5) Uiso 0.50 1 d P B 2
H46A H 0.1854 0.0075 0.2635 0.128 Uiso 0.50 1 calc PR B 2
C47 C 0.2199(5) 0.0695(6) 0.3602(6) 0.085(4) Uiso 0.50 1 d P B 2
H47A H 0.1851 0.0813 0.3321 0.127 Uiso 0.50 1 calc PR B 2
H47B H 0.2422 0.1116 0.3718 0.127 Uiso 0.50 1 calc PR B 2
H47C H 0.2086 0.0477 0.3967 0.127 Uiso 0.50 1 calc PR B 2
C48 C 0.3028(5) 0.0091(6) 0.3735(6) 0.060(3) Uiso 0.50 1 d P B 2
H48A H 0.3291 -0.0227 0.3565 0.091 Uiso 0.50 1 calc PR B 2
H48B H 0.2901 -0.0116 0.4097 0.091 Uiso 0.50 1 calc PR B 2
H48C H 0.3231 0.0527 0.3847 0.091 Uiso 0.50 1 calc PR B 2
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
O15 Mn1 O11 95.72(10) . .
O15 Mn1 O5 94.58(10) . .
O11 Mn1 O5 116.66(11) . .
O15 Mn1 O2 91.22(9) . .
O11 Mn1 O2 128.46(11) . .
O5 Mn1 O2 113.53(10) . .
O15 Mn1 O14 175.54(12) . .
O11 Mn1 O14 82.83(12) . .
O5 Mn1 O14 89.83(12) . .
O2 Mn1 O14 86.43(11) . .
O15 Mn2 O16 83.05(10) 2_655 2_655
O15 Mn2 O3 175.33(10) 2_655 .
O16 Mn2 O3 95.46(10) 2_655 .
O15 Mn2 O1 92.53(10) 2_655 .
O16 Mn2 O1 173.57(10) 2_655 .
O3 Mn2 O1 88.58(10) . .
O15 Mn2 O12 95.45(10) 2_655 2_655
O16 Mn2 O12 94.87(10) 2_655 2_655
O3 Mn2 O12 89.08(10) . 2_655
O1 Mn2 O12 90.18(10) . 2_655
O15 Mn2 O15 82.39(10) 2_655 .
O16 Mn2 O15 81.92(9) 2_655 .
O3 Mn2 O15 93.03(9) . .
O1 Mn2 O15 92.90(9) . .
O12 Mn2 O15 176.31(10) 2_655 .
O15 Mn2 Mn3 41.03(7) 2_655 2_655
O16 Mn2 Mn3 42.53(7) 2_655 2_655
O3 Mn2 Mn3 137.90(8) . 2_655
O1 Mn2 Mn3 133.49(7) . 2_655
O12 Mn2 Mn3 91.80(7) 2_655 2_655
O15 Mn2 Mn3 84.60(6) . 2_655
O15 Mn2 Mn3 85.51(7) 2_655 .
O16 Mn2 Mn3 43.65(7) 2_655 .
O3 Mn2 Mn3 90.35(7) . .
O1 Mn2 Mn3 131.56(7) . .
O12 Mn2 Mn3 138.23(7) 2_655 .
O15 Mn2 Mn3 38.81(6) . .
Mn3 Mn2 Mn3 62.25(2) 2_655 .
O15 Mn2 Mn2 44.98(7) 2_655 2_655
O16 Mn2 Mn2 83.97(7) 2_655 2_655
O3 Mn2 Mn2 130.54(8) . 2_655
O1 Mn2 Mn2 89.60(7) . 2_655
O12 Mn2 Mn2 140.36(8) 2_655 2_655
O15 Mn2 Mn2 37.73(6) . 2_655
Mn3 Mn2 Mn2 61.089(17) 2_655 2_655
Mn3 Mn2 Mn2 56.146(17) . 2_655
O15 Mn3 O16 81.37(10) . .
O15 Mn3 O6 94.75(10) . .
O16 Mn3 O6 174.96(10) . .
O15 Mn3 O8 173.80(11) . .
O16 Mn3 O8 93.42(11) . .
O6 Mn3 O8 90.26(11) . .
O15 Mn3 O9 96.81(10) . .
O16 Mn3 O9 95.83(10) . .
O6 Mn3 O9 87.80(10) . .
O8 Mn3 O9 87.02(10) . .
O15 Mn3 O16 83.95(10) . 2_655
O16 Mn3 O16 82.31(10) . 2_655
O6 Mn3 O16 94.12(10) . 2_655
O8 Mn3 O16 92.06(10) . 2_655
O9 Mn3 O16 177.88(10) . 2_655
O15 Mn3 Mn2 40.84(7) . 2_655
O16 Mn3 Mn2 41.03(7) . 2_655
O6 Mn3 Mn2 135.43(8) . 2_655
O8 Mn3 Mn2 134.30(8) . 2_655
O9 Mn3 Mn2 93.39(7) . 2_655
O16 Mn3 Mn2 85.88(7) 2_655 2_655
O15 Mn3 Mn2 46.14(7) . .
O16 Mn3 Mn2 84.41(7) . .
O6 Mn3 Mn2 90.58(7) . .
O8 Mn3 Mn2 130.33(8) . .
O9 Mn3 Mn2 142.64(7) . .
O16 Mn3 Mn2 38.37(7) 2_655 .
Mn2 Mn3 Mn2 62.76(2) 2_655 .
O15 Mn3 Mn3 84.67(7) . 2_655
O16 Mn3 Mn3 43.29(7) . 2_655
O6 Mn3 Mn3 133.44(8) . 2_655
O8 Mn3 Mn3 89.23(8) . 2_655
O9 Mn3 Mn3 138.62(7) . 2_655
O16 Mn3 Mn3 39.41(7) 2_655 2_655
Mn2 Mn3 Mn3 61.369(19) 2_655 2_655
Mn2 Mn3 Mn3 56.379(16) . 2_655
O10 Mn4 O16 98.12(10) 2_655 2_655
O10 Mn4 O7 120.25(12) 2_655 .
O16 Mn4 O7 93.08(11) 2_655 .
O10 Mn4 O4 124.21(11) 2_655 .
O16 Mn4 O4 93.33(10) 2_655 .
O7 Mn4 O4 113.32(12) . .
O10 Mn4 O13 89.06(10) 2_655 .
O16 Mn4 O13 172.74(11) 2_655 .
O7 Mn4 O13 84.17(11) . .
O4 Mn4 O13 81.66(10) . .
C2 Fe1 C2 109.0(2) . 2_655
C2 Fe1 C3 41.23(15) . .
C2 Fe1 C3 135.16(17) 2_655 .
C2 Fe1 C3 135.16(17) . 2_655
C2 Fe1 C3 41.23(15) 2_655 2_655
C3 Fe1 C3 175.8(2) . 2_655
C2 Fe1 C6 40.89(15) . .
C2 Fe1 C6 112.56(16) 2_655 .
C3 Fe1 C6 68.91(17) . .
C3 Fe1 C6 109.64(18) 2_655 .
C2 Fe1 C6 112.56(16) . 2_655
C2 Fe1 C6 40.89(15) 2_655 2_655
C3 Fe1 C6 109.64(18) . 2_655
C3 Fe1 C6 68.91(17) 2_655 2_655
C6 Fe1 C6 142.6(2) . 2_655
C2 Fe1 C4 175.55(19) . 2_655
C2 Fe1 C4 68.29(17) 2_655 2_655
C3 Fe1 C4 143.2(2) . 2_655
C3 Fe1 C4 40.51(17) 2_655 2_655
C6 Fe1 C4 136.22(18) . 2_655
C6 Fe1 C4 67.91(18) 2_655 2_655
C2 Fe1 C4 68.30(17) . .
C2 Fe1 C4 175.54(19) 2_655 .
C3 Fe1 C4 40.51(17) . .
C3 Fe1 C4 143.2(2) 2_655 .
C6 Fe1 C4 67.91(18) . .
C6 Fe1 C4 136.21(18) 2_655 .
C4 Fe1 C4 114.7(3) 2_655 .
C2 Fe1 C5 68.42(17) . .
C2 Fe1 C5 142.99(18) 2_655 .
C3 Fe1 C5 68.30(19) . .
C3 Fe1 C5 113.4(2) 2_655 .
C6 Fe1 C5 40.55(16) . .
C6 Fe1 C5 175.94(19) 2_655 .
C4 Fe1 C5 111.44(19) 2_655 .
C4 Fe1 C5 40.03(18) . .
C2 Fe1 C5 142.99(18) . 2_655
C2 Fe1 C5 68.42(17) 2_655 2_655
C3 Fe1 C5 113.4(2) . 2_655
C3 Fe1 C5 68.30(19) 2_655 2_655
C6 Fe1 C5 175.94(19) . 2_655
C6 Fe1 C5 40.54(16) 2_655 2_655
C4 Fe1 C5 40.02(18) 2_655 2_655
C4 Fe1 C5 111.44(19) . 2_655
C5 Fe1 C5 136.5(3) . 2_655
C14 Fe2 C9 139.18(16) . .
C14 Fe2 C18 41.10(15) . .
C9 Fe2 C18 178.80(18) . .
C14 Fe2 C8 110.37(15) . .
C9 Fe2 C8 41.03(14) . .
C18 Fe2 C8 138.11(16) . .
C14 Fe2 C12 110.25(16) . .
C9 Fe2 C12 68.88(16) . .
C18 Fe2 C12 109.93(17) . .
C8 Fe2 C12 41.15(15) . .
C14 Fe2 C17 68.80(16) . .
C9 Fe2 C17 139.64(16) . .
C18 Fe2 C17 41.24(16) . .
C8 Fe2 C17 179.17(16) . .
C12 Fe2 C17 138.96(18) . .
C14 Fe2 C15 41.06(15) . .
C9 Fe2 C15 112.05(17) . .
C18 Fe2 C15 68.89(17) . .
C8 Fe2 C15 111.49(16) . .
C12 Fe2 C15 139.27(16) . .
C17 Fe2 C15 67.91(18) . .
C14 Fe2 C10 178.32(18) . .
C9 Fe2 C10 40.94(16) . .
C18 Fe2 C10 138.73(17) . .
C8 Fe2 C10 68.70(16) . .
C12 Fe2 C10 68.11(17) . .
C17 Fe2 C10 112.13(17) . .
C15 Fe2 C10 140.47(18) . .
C14 Fe2 C11 138.06(17) . .
C9 Fe2 C11 68.75(17) . .
C18 Fe2 C11 110.30(18) . .
C8 Fe2 C11 68.80(17) . .
C12 Fe2 C11 40.43(15) . .
C17 Fe2 C11 111.79(18) . .
C15 Fe2 C11 179.10(17) . .
C10 Fe2 C11 40.41(17) . .
C14 Fe2 C16 68.78(16) . .
C9 Fe2 C16 112.32(17) . .
C18 Fe2 C16 68.87(17) . .
C8 Fe2 C16 139.70(17) . .
C12 Fe2 C16 178.79(17) . .
C17 Fe2 C16 40.17(17) . .
C15 Fe2 C16 40.41(15) . .
C10 Fe2 C16 112.85(17) . .
C11 Fe2 C16 139.86(18) . .
C24 Fe3 C24 142.0(3) 2_655 .
C24 Fe3 C20 40.98(19) 2_655 2_655
C24 Fe3 C20 112.14(19) . 2_655
C24 Fe3 C20 112.14(19) 2_655 .
C24 Fe3 C20 40.98(19) . .
C20 Fe3 C20 109.1(3) 2_655 .
C24 Fe3 C21 68.9(2) 2_655 2_655
C24 Fe3 C21 109.5(2) . 2_655
C20 Fe3 C21 40.87(19) 2_655 2_655
C20 Fe3 C21 135.3(2) . 2_655
C24 Fe3 C21 109.6(2) 2_655 .
C24 Fe3 C21 68.9(2) . .
C20 Fe3 C21 135.3(2) 2_655 .
C20 Fe3 C21 40.87(19) . .
C21 Fe3 C21 175.5(3) 2_655 .
C24 Fe3 C23 40.61(19) 2_655 2_655
C24 Fe3 C23 176.4(2) . 2_655
C20 Fe3 C23 68.4(2) 2_655 2_655
C20 Fe3 C23 142.6(2) . 2_655
C21 Fe3 C23 68.3(3) 2_655 2_655
C21 Fe3 C23 113.5(3) . 2_655
C24 Fe3 C23 176.4(2) 2_655 .
C24 Fe3 C23 40.61(19) . .
C20 Fe3 C23 142.6(2) 2_655 .
C20 Fe3 C23 68.4(2) . .
C21 Fe3 C23 113.5(3) 2_655 .
C21 Fe3 C23 68.3(3) . .
C23 Fe3 C23 137.0(3) 2_655 .
C24 Fe3 C22 68.2(2) 2_655 2_655
C24 Fe3 C22 136.4(2) . 2_655
C20 Fe3 C22 68.2(2) 2_655 2_655
C20 Fe3 C22 175.8(2) . 2_655
C21 Fe3 C22 40.6(2) 2_655 2_655
C21 Fe3 C22 143.3(3) . 2_655
C23 Fe3 C22 40.2(2) 2_655 2_655
C23 Fe3 C22 111.6(2) . 2_655
C24 Fe3 C22 136.4(2) 2_655 .
C24 Fe3 C22 68.2(2) . .
C20 Fe3 C22 175.8(2) 2_655 .
C20 Fe3 C22 68.2(2) . .
C21 Fe3 C22 143.3(3) 2_655 .
C21 Fe3 C22 40.6(2) . .
C23 Fe3 C22 111.6(2) 2_655 .
C23 Fe3 C22 40.2(2) . .
C22 Fe3 C22 114.6(4) 2_655 .
C26 Fe4 C27 41.17(15) . .
C26 Fe4 C34 142.9(2) . .
C27 Fe4 C34 111.7(2) . .
C26 Fe4 C35 176.1(2) . .
C27 Fe4 C35 142.5(2) . .
C34 Fe4 C35 40.2(2) . .
C26 Fe4 C33 113.04(18) . .
C27 Fe4 C33 107.62(19) . .
C34 Fe4 C33 40.5(2) . .
C35 Fe4 C33 68.0(2) . .
C26 Fe4 C30 40.94(15) . .
C27 Fe4 C30 68.90(17) . .
C34 Fe4 C30 174.4(2) . .
C35 Fe4 C30 136.3(3) . .
C33 Fe4 C30 145.02(18) . .
C26 Fe4 C32 109.97(16) . .
C27 Fe4 C32 133.88(18) . .
C34 Fe4 C32 68.37(18) . .
C35 Fe4 C32 68.22(18) . .
C33 Fe4 C32 40.94(16) . .
C30 Fe4 C32 115.49(17) . .
C26 Fe4 C36 135.58(17) . .
C27 Fe4 C36 174.75(18) . .
C34 Fe4 C36 68.8(2) . .
C35 Fe4 C36 40.87(18) . .
C33 Fe4 C36 69.1(2) . .
C30 Fe4 C36 111.2(2) . .
C32 Fe4 C36 41.03(17) . .
C26 Fe4 C28 68.54(17) . .
C27 Fe4 C28 40.80(17) . .
C34 Fe4 C28 108.6(2) . .
C35 Fe4 C28 113.68(19) . .
C33 Fe4 C28 132.97(19) . .
C30 Fe4 C28 68.01(18) . .
C32 Fe4 C28 173.28(19) . .
C36 Fe4 C28 144.40(19) . .
C26 Fe4 C29 68.28(18) . .
C27 Fe4 C29 68.10(18) . .
C34 Fe4 C29 134.1(2) . .
C35 Fe4 C29 111.2(2) . .
C33 Fe4 C29 172.39(18) . .
C30 Fe4 C29 40.50(17) . .
C32 Fe4 C29 146.44(19) . .
C36 Fe4 C29 115.6(2) . .
C28 Fe4 C29 39.80(18) . .
C37 N1 C39 122.6(4) . .
C37 N1 C38 118.9(4) . .
C39 N1 C38 118.2(4) . .
C42 N2 C41 123.0(5) . .
C42 N2 C40 119.4(5) . .
C41 N2 C40 117.6(5) . .
C43 N3 C45 94.4(13) . .
C43 N3 C44 138.5(11) . .
C45 N3 C44 127.0(14) . .
C48 N4 C46 142.7(11) . .
C48 N4 C47 104.9(10) . .
C46 N4 C47 111.4(10) . .
C1 O1 Mn2 130.2(2) . .
C1 O2 Mn1 135.6(2) . .
C7 O3 Mn2 131.3(3) . .
C7 O4 Mn4 131.2(2) . .
C13 O5 Mn1 130.7(2) . .
C13 O6 Mn3 132.2(2) . .
C19 O7 Mn4 133.1(3) . .
C19 O8 Mn3 132.0(3) . .
C25 O9 Mn3 130.8(3) . .
C25 O10 Mn4 131.4(2) . 2_655
C31 O11 Mn1 132.0(2) . .
C31 O12 Mn2 129.1(2) . 2_655
C37 O13 Mn4 115.9(2) . .
Mn1 O14 H14A 113(3) . .
Mn1 O14 H14B 121(4) . .
H14A O14 H14B 102(5) . .
Mn2 O15 Mn3 98.13(10) 2_655 .
Mn2 O15 Mn1 119.22(12) 2_655 .
Mn3 O15 Mn1 121.67(12) . .
Mn2 O15 Mn2 97.29(10) 2_655 .
Mn3 O15 Mn2 95.06(10) . .
Mn1 O15 Mn2 119.91(10) . .
Mn2 O16 Mn3 96.44(11) 2_655 .
Mn2 O16 Mn4 120.22(12) 2_655 2_655
Mn3 O16 Mn4 118.68(12) . 2_655
Mn2 O16 Mn3 97.99(10) 2_655 2_655
Mn3 O16 Mn3 97.31(10) . 2_655
Mn4 O16 Mn3 120.90(12) 2_655 2_655
H17B O17 H17C 130.1 . .
H18B O18 H18C 103.0 . .
O2 C1 O1 126.1(3) . .
O2 C1 C2 117.8(3) . .
O1 C1 C2 116.2(3) . .
C6 C2 C3 107.8(4) . .
C6 C2 C1 125.9(3) . .
C3 C2 C1 126.0(4) . .
C6 C2 Fe1 70.0(2) . .
C3 C2 Fe1 69.5(2) . .
C1 C2 Fe1 121.4(3) . .
C4 C3 C2 107.2(4) . .
C4 C3 Fe1 70.3(3) . .
C2 C3 Fe1 69.3(2) . .
C4 C3 H3A 126.4 . .
C2 C3 H3A 126.4 . .
Fe1 C3 H3A 126.4 . .
C5 C4 C3 109.0(4) . .
C5 C4 Fe1 70.1(3) . .
C3 C4 Fe1 69.2(3) . .
C5 C4 H4A 125.5 . .
C3 C4 H4A 125.5 . .
Fe1 C4 H4A 125.5 . .
C4 C5 C6 108.2(4) . .
C4 C5 Fe1 69.9(3) . .
C6 C5 Fe1 69.4(2) . .
C4 C5 H5A 125.9 . .
C6 C5 H5A 125.9 . .
Fe1 C5 H5A 125.9 . .
C5 C6 C2 107.7(4) . .
C5 C6 Fe1 70.0(2) . .
C2 C6 Fe1 69.1(2) . .
C5 C6 H6A 126.1 . .
C2 C6 H6A 126.1 . .
Fe1 C6 H6A 126.1 . .
O4 C7 O3 127.1(4) . .
O4 C7 C8 118.0(3) . .
O3 C7 C8 114.9(3) . .
C9 C8 C12 107.2(3) . .
C9 C8 C7 126.7(4) . .
C12 C8 C7 125.9(3) . .
C9 C8 Fe2 69.2(2) . .
C12 C8 Fe2 69.4(2) . .
C7 C8 Fe2 123.1(2) . .
C10 C9 C8 107.8(4) . .
C10 C9 Fe2 70.1(2) . .
C8 C9 Fe2 69.8(2) . .
C10 C9 H9A 126.1 . .
C8 C9 H9A 126.1 . .
Fe2 C9 H9A 126.1 . .
C11 C10 C9 108.5(4) . .
C11 C10 Fe2 70.0(2) . .
C9 C10 Fe2 69.0(2) . .
C11 C10 H10A 125.8 . .
C9 C10 H10A 125.8 . .
Fe2 C10 H10A 125.8 . .
C12 C11 C10 107.9(4) . .
C12 C11 Fe2 69.3(2) . .
C10 C11 Fe2 69.6(2) . .
C12 C11 H11A 126.1 . .
C10 C11 H11A 126.1 . .
Fe2 C11 H11A 126.1 . .
C11 C12 C8 108.6(4) . .
C11 C12 Fe2 70.3(2) . .
C8 C12 Fe2 69.4(2) . .
C11 C12 H12A 125.7 . .
C8 C12 H12A 125.7 . .
Fe2 C12 H12A 125.7 . .
O5 C13 O6 126.9(4) . .
O5 C13 C14 117.7(3) . .
O6 C13 C14 115.3(3) . .
C18 C14 C15 107.9(4) . .
C18 C14 C13 126.7(4) . .
C15 C14 C13 125.0(4) . .
C18 C14 Fe2 69.8(2) . .
C15 C14 Fe2 70.1(2) . .
C13 C14 Fe2 120.2(3) . .
C16 C15 C14 108.6(4) . .
C16 C15 Fe2 70.7(2) . .
C14 C15 Fe2 68.8(2) . .
C16 C15 H15A 125.7 . .
C14 C15 H15A 125.7 . .
Fe2 C15 H15A 125.7 . .
C17 C16 C15 107.5(4) . .
C17 C16 Fe2 69.0(3) . .
C15 C16 Fe2 68.9(2) . .
C17 C16 H16A 126.3 . .
C15 C16 H16A 126.3 . .
Fe2 C16 H16A 126.3 . .
C16 C17 C18 109.1(4) . .
C16 C17 Fe2 70.8(2) . .
C18 C17 Fe2 69.1(2) . .
C16 C17 H17A 125.5 . .
C18 C17 H17A 125.5 . .
Fe2 C17 H17A 125.5 . .
C14 C18 C17 106.9(4) . .
C14 C18 Fe2 69.1(2) . .
C17 C18 Fe2 69.7(2) . .
C14 C18 H18A 126.5 . .
C17 C18 H18A 126.5 . .
Fe2 C18 H18A 126.5 . .
O7 C19 O8 126.3(4) . .
O7 C19 C20 117.6(4) . .
O8 C19 C20 116.1(4) . .
C24 C20 C21 108.0(4) . .
C24 C20 C19 126.1(4) . .
C21 C20 C19 125.5(4) . .
C24 C20 Fe3 69.3(3) . .
C21 C20 Fe3 69.9(4) . .
C19 C20 Fe3 121.6(3) . .
C22 C21 C20 107.3(5) . .
C22 C21 Fe3 70.1(4) . .
C20 C21 Fe3 69.2(3) . .
C22 C21 H21A 126.3 . .
C20 C21 H21A 126.3 . .
Fe3 C21 H21A 126.3 . .
C23 C22 C21 108.4(5) . .
C23 C22 Fe3 69.6(4) . .
C21 C22 Fe3 69.2(4) . .
C23 C22 H22A 125.8 . .
C21 C22 H22A 125.8 . .
Fe3 C22 H22A 125.8 . .
C22 C23 C24 108.4(5) . .
C22 C23 Fe3 70.3(3) . .
C24 C23 Fe3 69.0(3) . .
C22 C23 H23A 125.8 . .
C24 C23 H23A 125.8 . .
Fe3 C23 H23A 125.8 . .
C23 C24 C20 107.9(5) . .
C23 C24 Fe3 70.4(3) . .
C20 C24 Fe3 69.7(3) . .
C23 C24 H24A 126.1 . .
C20 C24 H24A 126.1 . .
Fe3 C24 H24A 126.1 . .
O9 C25 O10 126.9(4) . .
O9 C25 C26 116.4(3) . .
O10 C25 C26 116.7(3) . .
C30 C26 C27 108.3(4) . .
C30 C26 C25 126.4(4) . .
C27 C26 C25 125.1(4) . .
C30 C26 Fe4 70.5(2) . .
C27 C26 Fe4 69.9(2) . .
C25 C26 Fe4 120.6(3) . .
C26 C27 C28 107.4(4) . .
C26 C27 Fe4 68.9(2) . .
C28 C27 Fe4 70.7(2) . .
C26 C27 H27A 126.3 . .
C28 C27 H27A 126.3 . .
Fe4 C27 H27A 126.3 . .
C29 C28 C27 108.2(4) . .
C29 C28 Fe4 70.2(3) . .
C27 C28 Fe4 68.5(2) . .
C29 C28 H28A 125.9 . .
C27 C28 H28A 125.9 . .
Fe4 C28 H28A 125.9 . .
C28 C29 C30 108.7(4) . .
C28 C29 Fe4 70.0(3) . .
C30 C29 Fe4 69.0(3) . .
C28 C29 H29A 125.6 . .
C30 C29 H29A 125.6 . .
Fe4 C29 H29A 125.6 . .
C26 C30 C29 107.4(4) . .
C26 C30 Fe4 68.6(2) . .
C29 C30 Fe4 70.5(3) . .
C26 C30 H30A 126.3 . .
C29 C30 H30A 126.3 . .
Fe4 C30 H30A 126.3 . .
O12 C31 O11 126.4(4) . .
O12 C31 C32 117.1(4) . .
O11 C31 C32 116.5(4) . .
C33 C32 C36 108.3(4) . .
C33 C32 C31 126.4(4) . .
C36 C32 C31 125.2(4) . .
C33 C32 Fe4 69.5(2) . .
C36 C32 Fe4 69.7(2) . .
C31 C32 Fe4 124.5(3) . .
C34 C33 C32 107.6(5) . .
C34 C33 Fe4 69.4(3) . .
C32 C33 Fe4 69.6(3) . .
C34 C33 H33A 126.2 . .
C32 C33 H33A 126.2 . .
Fe4 C33 H33A 126.2 . .
C35 C34 C33 108.6(5) . .
C35 C34 Fe4 70.0(3) . .
C33 C34 Fe4 70.1(3) . .
C35 C34 H34A 125.7 . .
C33 C34 H34A 125.7 . .
Fe4 C34 H34A 125.7 . .
C34 C35 C36 109.3(5) . .
C34 C35 Fe4 69.8(3) . .
C36 C35 Fe4 70.0(3) . .
C34 C35 H35A 125.3 . .
C36 C35 H35A 125.3 . .
Fe4 C35 H35A 125.3 . .
C35 C36 C32 106.2(5) . .
C35 C36 Fe4 69.1(3) . .
C32 C36 Fe4 69.3(2) . .
C35 C36 H36A 126.9 . .
C32 C36 H36A 126.9 . .
Fe4 C36 H36A 126.9 . .
O13 C37 N1 124.8(4) . .
O13 C37 H37A 117.6 . .
N1 C37 H37A 117.6 . .
N1 C38 H38A 109.5 . .
N1 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
N1 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
N1 C39 H39A 109.5 . .
N1 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
N1 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
N2 C40 H40A 109.5 . .
N2 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
N2 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
N2 C41 H41A 109.5 . .
N2 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
N2 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
O19 C42 N2 124.8(5) . .
O19 C42 H42A 117.6 . .
N2 C42 H42A 117.6 . .
N3 C43 O20 115.7(9) . .
N3 C43 C45 44.8(9) . .
O20 C43 C45 159.9(10) . .
N3 C43 H43A 122.2 . .
O20 C43 H43A 122.2 . .
C45 C43 H43A 77.6 . .
N3 C44 H44A 109.5 . .
N3 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
N3 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
N3 C45 C43 40.8(8) . .
N3 C45 H45A 109.5 . .
C43 C45 H45A 68.7 . .
N3 C45 H45B 109.5 . .
C43 C45 H45B 125.6 . .
H45A C45 H45B 109.5 . .
N3 C45 H45C 109.5 . .
C43 C45 H45C 122.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
O21 C46 N4 119.7(16) . .
O21 C46 H46A 120.1 . .
N4 C46 H46A 120.1 . .
N4 C47 H47A 109.5 . .
N4 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
N4 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
N4 C48 H48A 109.5 . .
N4 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
N4 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O15 2.074(2) .
Mn1 O11 2.090(3) .
Mn1 O5 2.098(3) .
Mn1 O2 2.121(2) .
Mn1 O14 2.167(3) .
Mn2 O15 1.922(2) 2_655
Mn2 O16 1.922(2) 2_655
Mn2 O3 1.984(3) .
Mn2 O1 1.987(2) .
Mn2 O12 2.136(3) 2_655
Mn2 O15 2.220(2) .
Mn2 Mn3 2.9098(8) 2_655
Mn2 Mn3 3.0671(8) .
Mn2 Mn2 3.1152(11) 2_655
Mn3 O15 1.930(2) .
Mn3 O16 1.979(3) .
Mn3 O6 2.002(3) .
Mn3 O8 2.009(3) .
Mn3 O9 2.083(3) .
Mn3 O16 2.138(2) 2_655
Mn3 Mn2 2.9096(8) 2_655
Mn3 Mn3 3.0926(11) 2_655
Mn4 O10 2.059(3) 2_655
Mn4 O16 2.064(2) 2_655
Mn4 O7 2.097(3) .
Mn4 O4 2.119(3) .
Mn4 O13 2.172(3) .
Fe1 C2 2.033(4) .
Fe1 C2 2.033(4) 2_655
Fe1 C3 2.035(5) .
Fe1 C3 2.035(5) 2_655
Fe1 C6 2.044(4) .
Fe1 C6 2.044(4) 2_655
Fe1 C4 2.049(5) 2_655
Fe1 C4 2.049(5) .
Fe1 C5 2.051(4) .
Fe1 C5 2.052(4) 2_655
Fe2 C14 2.027(4) .
Fe2 C9 2.033(4) .
Fe2 C18 2.035(4) .
Fe2 C8 2.040(4) .
Fe2 C12 2.040(4) .
Fe2 C17 2.044(4) .
Fe2 C15 2.045(4) .
Fe2 C10 2.047(4) .
Fe2 C11 2.054(4) .
Fe2 C16 2.067(4) .
Fe3 C24 2.028(5) 2_655
Fe3 C24 2.028(5) .
Fe3 C20 2.034(5) 2_655
Fe3 C20 2.034(5) .
Fe3 C21 2.044(7) 2_655
Fe3 C21 2.044(7) .
Fe3 C23 2.046(5) 2_655
Fe3 C23 2.046(5) .
Fe3 C22 2.056(7) 2_655
Fe3 C22 2.056(7) .
Fe4 C26 2.021(4) .
Fe4 C27 2.034(4) .
Fe4 C34 2.038(5) .
Fe4 C35 2.041(5) .
Fe4 C33 2.046(5) .
Fe4 C30 2.047(4) .
Fe4 C32 2.048(4) .
Fe4 C36 2.054(4) .
Fe4 C28 2.063(4) .
Fe4 C29 2.066(5) .
N1 C37 1.311(5) .
N1 C39 1.451(5) .
N1 C38 1.459(6) .
N2 C42 1.330(6) .
N2 C41 1.447(7) .
N2 C40 1.450(7) .
N3 C43 1.258(13) .
N3 C45 1.36(2) .
N3 C44 1.376(13) .
N4 C48 1.376(16) .
N4 C46 1.424(19) .
N4 C47 1.448(14) .
O1 C1 1.269(4) .
O2 C1 1.260(4) .
O3 C7 1.266(4) .
O4 C7 1.252(4) .
O5 C13 1.262(5) .
O6 C13 1.267(4) .
O7 C19 1.261(5) .
O8 C19 1.263(5) .
O9 C25 1.259(4) .
O10 C25 1.263(4) .
O10 Mn4 2.059(3) 2_655
O11 C31 1.265(4) .
O12 C31 1.256(5) .
O12 Mn2 2.136(3) 2_655
O13 C37 1.247(5) .
O14 H14A 0.85(5) .
O14 H14B 0.81(5) .
O15 Mn2 1.922(2) 2_655
O16 Mn2 1.922(2) 2_655
O16 Mn4 2.065(2) 2_655
O16 Mn3 2.138(2) 2_655
O17 H17B 1.0750 .
O17 H17C 0.7186 .
O18 H18B 0.6389 .
O18 H18C 0.9830 .
O19 C42 1.228(5) .
O20 C43 1.355(13) .
O21 C46 1.216(17) .
C1 C2 1.469(5) .
C2 C6 1.424(5) .
C2 C3 1.432(5) .
C3 C4 1.414(6) .
C3 H3A 1.0000 .
C4 C5 1.403(7) .
C4 H4A 1.0000 .
C5 C6 1.419(6) .
C5 H5A 1.0000 .
C6 H6A 1.0000 .
C7 C8 1.486(5) .
C8 C9 1.427(5) .
C8 C12 1.434(5) .
C9 C10 1.427(6) .
C9 H9A 1.0000 .
C10 C11 1.417(6) .
C10 H10A 1.0000 .
C11 C12 1.415(5) .
C11 H11A 1.0000 .
C12 H12A 1.0000 .
C13 C14 1.489(5) .
C14 C18 1.426(5) .
C14 C15 1.428(5) .
C15 C16 1.420(5) .
C15 H15A 1.0000 .
C16 C17 1.412(6) .
C16 H16A 1.0000 .
C17 C18 1.437(6) .
C17 H17A 1.0000 .
C18 H18A 1.0000 .
C19 C20 1.483(6) .
C20 C24 1.422(6) .
C20 C21 1.424(6) .
C21 C22 1.424(8) .
C21 H21A 1.0000 .
C22 C23 1.408(8) .
C22 H22A 1.0000 .
C23 C24 1.414(7) .
C23 H23A 1.0000 .
C24 H24A 1.0000 .
C25 C26 1.491(5) .
C26 C30 1.423(5) .
C26 C27 1.426(5) .
C27 C28 1.428(6) .
C27 H27A 1.0000 .
C28 C29 1.405(6) .
C28 H28A 1.0000 .
C29 C30 1.424(6) .
C29 H29A 1.0000 .
C30 H30A 1.0000 .
C31 C32 1.490(5) .
C32 C33 1.432(6) .
C32 C36 1.437(6) .
C33 C34 1.413(7) .
C33 H33A 1.0000 .
C34 C35 1.403(8) .
C34 H34A 1.0000 .
C35 C36 1.430(6) .
C35 H35A 1.0000 .
C36 H36A 1.0000 .
C37 H37A 0.9500 .
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 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9500 .
C43 C45 1.92(2) .
C43 H43A 0.9500 .
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 H46A 0.9500 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O14 H14A O19 0.85(5) 1.95(5) 2.799(5) 176(4) 2_665
O14 H14B O20 0.81(5) 1.87(5) 2.671(8) 167(5) 2_665
O14 H14B O21 0.81(5) 2.04(5) 2.822(12) 163(5) 2_665
O17 H17B O13 1.08 1.97 2.983(14) 155.3 5_665
O17 H17C O18 0.72 2.65 3.06(2) 118.7 5_665
O18 H18C O4 0.98 2.21 3.14(2) 158.3 .
