#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:13:47 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178890 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/19/4111904.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_4111904
loop_
_publ_author_name
'Curtis M. Zaleski'
'Ezra C. Depperman'
'Catherine Dendrinou-Samara'
'Maria Alexiou'
'Jeff W. Kampf'
'Dimitris P. Kessissoglou'
'Martin L. Kirk'
'Vincent L. Pecoraro'
_publ_section_title
;
 Metallacryptate Single-Molecule Magnets: Effect of Lower Molecular
 Symmetry on Blocking Temperature
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12862
_journal_page_last               12872
_journal_paper_doi               10.1021/ja050951i
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety
'2(C147 H147 Mn26 N24 O58), 10(C H4 O), 2(Cl O4), 4(H2 O)'
_chemical_formula_sum            'C152 H165 Cl Mn26 N24 O69'
_chemical_formula_weight         4895.97
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           159
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   20.2656(12)
_cell_length_b                   20.2656(12)
_cell_length_c                   33.203(4)
_cell_measurement_reflns_used    7869
_cell_measurement_temperature    118(2)
_cell_measurement_theta_max      28.52
_cell_measurement_theta_min      2.71
_cell_volume                     11809.4(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      118(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            138757
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    1.419
_exptl_absorpt_correction_T_max  0.6599
_exptl_absorpt_correction_T_min  0.6011
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_description       block
_exptl_crystal_F_000             4928
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.073(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     806
_refine_ls_number_reflns         19533
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0329
_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)+(0.0703P)²+1.9119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.0994
_reflns_number_gt                18317
_reflns_number_total             19533
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja050951isi20050214_023157.cif
_cod_data_source_block           mndpk
_cod_original_cell_volume        11809.4(16)
_cod_database_code               4111904
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn 0.61926(2) 0.39184(2) 0.776889(12) 0.01741(8) Uani 1 1 d .
Mn2 Mn 0.6667 0.3333 0.86128(2) 0.01916(14) Uani 1 3 d S
Mn3 Mn 0.53017(3) 0.49382(3) 0.794429(13) 0.02420(9) Uani 1 1 d .
Mn4 Mn 0.57684(2) 0.44575(2) 0.704797(11) 0.01695(8) Uani 1 1 d .
Mn5 Mn 0.52301(2) 0.50651(2) 0.624348(12) 0.01866(8) Uani 1 1 d .
Mn6 Mn 0.68049(2) 0.49191(2) 0.625295(12) 0.01789(8) Uani 1 1 d .
Mn7 Mn 0.82881(2) 0.63047(3) 0.571430(13) 0.02261(9) Uani 1 1 d .
Mn9 Mn 0.6667 0.3333 0.61351(2) 0.01562(13) Uani 1 3 d S
Mn8 Mn 0.82104(2) 0.48372(2) 0.626129(12) 0.01758(8) Uani 1 1 d .
Mn10 Mn 0.54115(2) 0.27584(2) 0.706813(11) 0.01550(8) Uani 1 1 d .
O1 O 0.6667 0.3333 0.78923(10) 0.0162(6) Uani 1 3 d S
O2 O 0.61217(12) 0.39537(12) 0.83403(6) 0.0218(4) Uani 1 1 d .
O3 O 0.59827(13) 0.50407(13) 0.83507(6) 0.0277(4) Uani 1 1 d .
O4 O 0.57219(12) 0.44717(12) 0.76104(6) 0.0220(4) Uani 1 1 d .
O5 O 0.4861(3) 0.5468(3) 0.83306(11) 0.0867(15) Uani 1 1 d .
H5A H 0.5077 0.6003 0.8254 0.130 Uiso 0.67 1 calc PR
H5B H 0.4999 0.5437 0.8610 0.130 Uiso 0.67 1 calc PR
H5C H 0.4305 0.5205 0.8306 0.130 Uiso 0.67 1 calc PR
O6 O 0.52929(12) 0.50397(12) 0.69116(6) 0.0215(4) Uani 1 1 d .
O7 O 0.46422(12) 0.48570(12) 0.75221(6) 0.0243(4) Uani 1 1 d .
O8 O 0.63972(12) 0.54824(11) 0.60012(6) 0.0214(4) Uani 1 1 d .
O9 O 0.75730(12) 0.65985(12) 0.58745(7) 0.0246(4) Uani 1 1 d .
O10 O 0.78098(11) 0.54281(11) 0.60530(6) 0.0217(4) Uani 1 1 d .
O11 O 0.89980(11) 0.60209(12) 0.55455(6) 0.0228(4) Uani 1 1 d .
O12 O 0.92339(11) 0.53981(11) 0.60729(6) 0.0194(4) Uani 1 1 d .
O13 O 0.71805(11) 0.42799(12) 0.64848(6) 0.0219(4) Uani 1 1 d .
O14 O 0.58102(10) 0.43628(10) 0.64792(5) 0.0159(3) Uani 1 1 d .
O15 O 0.62722(11) 0.38753(11) 0.71833(6) 0.0194(4) Uani 1 1 d .
O16 O 0.74492(11) 0.47680(11) 0.76571(6) 0.0215(4) Uani 1 1 d .
O17 O 0.69933(12) 0.53328(12) 0.68949(6) 0.0239(4) Uani 1 1 d .
O18 O 0.61904(12) 0.38499(11) 0.58470(6) 0.0224(4) Uani 1 1 d .
O19 O 0.88319(17) 0.72636(18) 0.53529(10) 0.0519(8) Uani 1 1 d .
O20 O 0.84140(11) 0.51884(11) 0.69229(6) 0.0216(4) Uani 1 1 d .
O21 O 0.27661(15) 0.59280(15) 0.57090(9) 0.0443(6) Uani 1 1 d .
O22 O 0.3333 0.6667 0.51455(12) 0.0463(12) Uani 1 3 d S
Cl1 Cl 0.3333 0.6667 0.55740(3) 0.0191(2) Uani 1 3 d S
N1 N 0.66130(14) 0.42423(14) 0.90829(7) 0.0238(5) Uani 1 1 d .
N2 N 0.45757(16) 0.39329(17) 0.83121(8) 0.0297(6) Uani 1 1 d .
N3 N 0.59371(17) 0.60673(17) 0.76749(9) 0.0324(6) Uani 1 1 d .
N4 N 0.43029(14) 0.53403(14) 0.65715(8) 0.0223(5) Uani 1 1 d .
N5 N 0.58192(14) 0.63756(14) 0.60195(7) 0.0217(4) Uani 1 1 d .
N6 N 0.74207(17) 0.58033(17) 0.52235(8) 0.0305(6) Uani 1 1 d .
N7 N 0.92649(15) 0.69767(15) 0.61350(9) 0.0287(5) Uani 1 1 d .
N8 N 1.04163(14) 0.55883(14) 0.56599(7) 0.0224(5) Uani 1 1 d .
C1 C 0.69660(18) 0.44493(18) 0.94439(9) 0.0268(6) Uani 1 1 d .
H1A H 0.7199 0.4176 0.9544 0.032 Uiso 1 1 calc R
C2 C 0.70090(18) 0.50324(19) 0.96755(9) 0.0277(6) Uani 1 1 d .
H2A H 0.7252 0.5148 0.9931 0.033 Uiso 1 1 calc R
C3 C 0.6686(2) 0.5450(2) 0.95246(10) 0.0347(7) Uani 1 1 d .
H3A H 0.6725 0.5873 0.9669 0.042 Uiso 1 1 calc R
C4 C 0.6311(2) 0.5234(2) 0.91621(10) 0.0322(7) Uani 1 1 d .
H4A H 0.6076 0.5501 0.9055 0.039 Uiso 1 1 calc R
C5 C 0.62765(17) 0.46213(18) 0.89513(9) 0.0254(6) Uani 1 1 d .
C6 C 0.58541(17) 0.43885(17) 0.85493(8) 0.0219(5) Uani 1 1 d .
C7 C 0.49969(17) 0.38609(19) 0.86047(8) 0.0262(6) Uani 1 1 d .
C8 C 0.4663(2) 0.3319(2) 0.89055(10) 0.0355(7) Uani 1 1 d .
H8B H 0.4966 0.3279 0.9112 0.043 Uiso 1 1 calc R
C9 C 0.3882(2) 0.2835(3) 0.89010(12) 0.0501(10) Uani 1 1 d .
H9A H 0.3642 0.2448 0.9099 0.060 Uiso 1 1 calc R
C10 C 0.3456(2) 0.2926(3) 0.86015(13) 0.0559(12) Uani 1 1 d .
H10A H 0.2917 0.2614 0.8598 0.067 Uiso 1 1 calc R
C11 C 0.3814(2) 0.3462(3) 0.83143(11) 0.0454(9) Uani 1 1 d .
H11A H 0.3518 0.3509 0.8106 0.055 Uiso 1 1 calc R
C12 C 0.6531(3) 0.6706(2) 0.78279(14) 0.0483(10) Uani 1 1 d .
H12A H 0.6770 0.6671 0.8067 0.058 Uiso 1 1 calc R
C13 C 0.6801(3) 0.7411(3) 0.76464(16) 0.0607(12) Uani 1 1 d .
H13A H 0.7210 0.7858 0.7761 0.073 Uiso 1 1 calc R
C14 C 0.6462(4) 0.7439(2) 0.73004(16) 0.0717(17) Uani 1 1 d .
H14A H 0.6647 0.7913 0.7166 0.086 Uiso 1 1 calc R
C15 C 0.5846(3) 0.6786(2) 0.71378(12) 0.0472(10) Uani 1 1 d .
H15A H 0.5602 0.6812 0.6899 0.057 Uiso 1 1 calc R
C16 C 0.55990(18) 0.60916(17) 0.73362(9) 0.0265(6) Uani 1 1 d .
C17 C 0.49667(17) 0.53184(16) 0.71917(8) 0.0214(5) Uani 1 1 d .
C18 C 0.43384(18) 0.53876(17) 0.69718(9) 0.0254(6) Uani 1 1 d .
C19 C 0.3839(2) 0.5512(3) 0.72045(11) 0.0465(10) Uani 1 1 d .
H19A H 0.3886 0.5548 0.7489 0.056 Uiso 1 1 calc R
C20 C 0.3265(3) 0.5582(3) 0.70091(12) 0.0510(11) Uani 1 1 d .
H20A H 0.2907 0.5655 0.7158 0.061 Uiso 1 1 calc R
C21 C 0.32346(19) 0.5542(2) 0.65936(11) 0.0335(7) Uani 1 1 d .
H21B H 0.2859 0.5599 0.6451 0.040 Uiso 1 1 calc R
C22 C 0.37497(18) 0.54202(17) 0.63893(9) 0.0267(6) Uani 1 1 d .
H22B H 0.3717 0.5390 0.6104 0.032 Uiso 1 1 calc R
C23 C 0.55231(17) 0.68370(17) 0.60572(9) 0.0255(6) Uani 1 1 d .
H23B H 0.5093 0.6679 0.6227 0.031 Uiso 1 1 calc R
C24 C 0.58138(19) 0.75323(18) 0.58608(11) 0.0299(6) Uani 1 1 d .
H24B H 0.5596 0.7847 0.5903 0.036 Uiso 1 1 calc R
C25 C 0.6420(2) 0.7757(2) 0.56057(11) 0.0371(8) Uani 1 1 d .
H25A H 0.6617 0.8220 0.5459 0.044 Uiso 1 1 calc R
C26 C 0.6743(2) 0.72971(19) 0.55650(11) 0.0329(7) Uani 1 1 d .
H26A H 0.7169 0.7444 0.5393 0.039 Uiso 1 1 calc R
C27 C 0.64333(17) 0.66192(17) 0.57792(9) 0.0238(5) Uani 1 1 d .
C28 C 0.68154(17) 0.61275(16) 0.57548(8) 0.0215(5) Uani 1 1 d .
C29 C 0.68075(18) 0.58419(17) 0.53265(9) 0.0256(6) Uani 1 1 d .
C30 C 0.6177(2) 0.5589(2) 0.50635(10) 0.0326(7) Uani 1 1 d .
H30A H 0.5736 0.5607 0.5143 0.039 Uiso 1 1 calc R
C31 C 0.6217(3) 0.5316(3) 0.46901(11) 0.0486(10) Uani 1 1 d .
H31A H 0.5811 0.5165 0.4503 0.058 Uiso 1 1 calc R
C32 C 0.6850(3) 0.5262(3) 0.45880(11) 0.0525(11) Uani 1 1 d .
H32A H 0.6878 0.5054 0.4337 0.063 Uiso 1 1 calc R
C33 C 0.7443(3) 0.5521(3) 0.48651(11) 0.0459(9) Uani 1 1 d .
H33A H 0.7885 0.5496 0.4795 0.055 Uiso 1 1 calc R
C34 C 0.9423(2) 0.7557(2) 0.63942(13) 0.0437(8) Uani 1 1 d .
H34A H 0.9057 0.7715 0.6427 0.052 Uiso 1 1 calc R
C35 C 1.0071(3) 0.7916(2) 0.66055(16) 0.0573(11) Uani 1 1 d .
H35A H 1.0166 0.8326 0.6779 0.069 Uiso 1 1 calc R
C36 C 1.0602(3) 0.7679(3) 0.65660(14) 0.0531(11) Uani 1 1 d .
H36A H 1.1061 0.7920 0.6717 0.064 Uiso 1 1 calc R
C37 C 1.0458(2) 0.7087(2) 0.63045(12) 0.0376(8) Uani 1 1 d .
H37A H 1.0819 0.6923 0.6271 0.045 Uiso 1 1 calc R
C38 C 0.97768(17) 0.67408(16) 0.60938(9) 0.0234(5) Uani 1 1 d .
C39 C 0.95207(15) 0.60485(15) 0.58238(8) 0.0182(5) Uani 1 1 d .
C40 C 1.01952(15) 0.61017(16) 0.55846(8) 0.0204(5) Uani 1 1 d .
C41 C 1.0534(2) 0.6663(2) 0.52964(10) 0.0329(7) Uani 1 1 d .
H41A H 1.0364 0.7018 0.5254 0.039 Uiso 1 1 calc R
C42 C 1.1131(2) 0.6704(2) 0.50679(10) 0.0345(7) Uani 1 1 d .
H42A H 1.1378 0.7087 0.4869 0.041 Uiso 1 1 calc R
C43 C 1.13569(18) 0.61720(19) 0.51381(9) 0.0296(6) Uani 1 1 d .
H43A H 1.1759 0.6181 0.4987 0.036 Uiso 1 1 calc R
C44 C 1.09884(17) 0.56305(18) 0.54313(9) 0.0264(6) Uani 1 1 d .
H44A H 1.1144 0.5266 0.5476 0.032 Uiso 1 1 calc R
C45 C 0.7723(2) 0.54630(19) 0.78763(11) 0.0358(7) Uani 1 1 d .
H45A H 0.8262 0.5805 0.7812 0.054 Uiso 1 1 calc R
H45B H 0.7669 0.5354 0.8166 0.054 Uiso 1 1 calc R
H45C H 0.7427 0.5706 0.7802 0.054 Uiso 1 1 calc R
C46 C 0.7334(2) 0.61350(19) 0.69466(11) 0.0365(7) Uani 1 1 d .
H46A H 0.7524 0.6272 0.7223 0.055 Uiso 1 1 calc R
H46B H 0.6953 0.6289 0.6896 0.055 Uiso 1 1 calc R
H46C H 0.7758 0.6397 0.6757 0.055 Uiso 1 1 calc R
C47 C 0.5988(2) 0.3807(2) 0.54311(10) 0.0371(8) Uani 1 1 d .
H47A H 0.6442 0.3967 0.5264 0.056 Uiso 1 1 calc R
H47B H 0.5779 0.4143 0.5380 0.056 Uiso 1 1 calc R
H47C H 0.5605 0.3281 0.5364 0.056 Uiso 1 1 calc R
C48 C 0.8607(8) 0.7712(8) 0.5178(5) 0.183(6) Uani 1 1 d .
H48A H 0.8220 0.7420 0.4973 0.274 Uiso 1 1 calc R
H48B H 0.9045 0.8145 0.5050 0.274 Uiso 1 1 calc R
H48C H 0.8389 0.7898 0.5381 0.274 Uiso 1 1 calc R
C49 C 0.8975(2) 0.59235(18) 0.70871(11) 0.0333(7) Uani 1 1 d .
H49A H 0.8785 0.6282 0.7063 0.050 Uiso 1 1 calc R
H49B H 0.9453 0.6119 0.6938 0.050 Uiso 1 1 calc R
H49C H 0.9063 0.5865 0.7372 0.050 Uiso 1 1 calc R
O25 O 0.8001(5) 0.7939(3) 0.6291(2) 0.062(2) Uani 0.50 1 d P
H25 H 0.7871 0.7531 0.6166 0.093 Uiso 0.50 1 calc PR
C51 C 0.8405(11) 0.8583(17) 0.6017(6) 0.166(13) Uani 0.50 1 d P
H51A H 0.8120 0.8854 0.5991 0.249 Uiso 0.50 1 calc PR
H51B H 0.8453 0.8398 0.5753 0.249 Uiso 0.50 1 calc PR
H51C H 0.8914 0.8931 0.6125 0.249 Uiso 0.50 1 calc PR
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'
Cl Cl 0.1484 0.1585 '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'
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
O4 Mn1 O2 100.74(9) . .
O4 Mn1 O1 176.03(11) . .
O2 Mn1 O1 83.13(11) . .
O4 Mn1 O15 79.96(8) . .
O2 Mn1 O15 179.29(9) . .
O1 Mn1 O15 96.16(11) . .
O4 Mn1 O16 102.29(9) . .
O2 Mn1 O16 102.14(8) . .
O1 Mn1 O16 77.57(6) . .
O15 Mn1 O16 77.65(8) . .
O4 Mn1 O16 101.50(8) . 2_655
O2 Mn1 O16 99.34(8) . 2_655
O1 Mn1 O16 76.87(6) . 2_655
O15 Mn1 O16 80.52(8) . 2_655
O16 Mn1 O16 144.13(8) . 2_655
O4 Mn1 Mn4 38.41(6) . .
O2 Mn1 Mn4 139.15(6) . .
O1 Mn1 Mn4 137.71(10) . .
O15 Mn1 Mn4 41.55(6) . .
O16 Mn1 Mn4 90.61(5) . .
O16 Mn1 Mn4 91.62(5) 2_655 .
O4 Mn1 Mn10 91.47(6) . 3_665
O2 Mn1 Mn10 141.92(7) . 3_665
O1 Mn1 Mn10 85.93(8) . 3_665
O15 Mn1 Mn10 37.85(6) . 3_665
O16 Mn1 Mn10 39.80(5) . 3_665
O16 Mn1 Mn10 113.45(5) 2_655 3_665
Mn4 Mn1 Mn10 61.340(14) . 3_665
O4 Mn1 Mn10 91.33(6) . .
O2 Mn1 Mn10 138.71(7) . .
O1 Mn1 Mn10 85.14(8) . .
O15 Mn1 Mn10 41.15(6) . .
O16 Mn1 Mn10 113.70(5) . .
O16 Mn1 Mn10 39.37(5) 2_655 .
Mn4 Mn1 Mn10 62.548(14) . .
Mn10 Mn1 Mn10 75.935(18) 3_665 .
O4 Mn1 Mn1 146.90(7) . 3_665
O2 Mn1 Mn1 95.51(6) . 3_665
O1 Mn1 Mn1 32.25(3) . 3_665
O15 Mn1 Mn1 83.86(6) . 3_665
O16 Mn1 Mn1 45.71(5) . 3_665
O16 Mn1 Mn1 104.06(5) 2_655 3_665
Mn4 Mn1 Mn1 119.865(14) . 3_665
Mn10 Mn1 Mn1 59.119(13) 3_665 3_665
Mn10 Mn1 Mn1 95.225(11) . 3_665
O4 Mn1 Mn1 145.53(7) . 2_655
O2 Mn1 Mn1 94.08(6) . 2_655
O1 Mn1 Mn1 32.24(3) . 2_655
O15 Mn1 Mn1 85.33(6) . 2_655
O16 Mn1 Mn1 104.75(5) . 2_655
O16 Mn1 Mn1 45.01(5) 2_655 2_655
Mn4 Mn1 Mn1 120.186(13) . 2_655
Mn10 Mn1 Mn1 95.763(11) 3_665 2_655
Mn10 Mn1 Mn1 58.288(13) . 2_655
Mn1 Mn1 Mn1 60.0 3_665 2_655
O2 Mn2 O2 104.76(6) 2_655 3_665
O2 Mn2 O2 104.76(6) 2_655 .
O2 Mn2 O2 104.76(6) 3_665 .
O2 Mn2 O1 66.15(5) 2_655 .
O2 Mn2 O1 66.15(5) 3_665 .
O2 Mn2 O1 66.15(5) . .
O2 Mn2 N1 146.68(8) 2_655 .
O2 Mn2 N1 108.55(8) 3_665 .
O2 Mn2 N1 67.45(8) . .
O1 Mn2 N1 129.42(6) . .
O2 Mn2 N1 108.55(8) 2_655 3_665
O2 Mn2 N1 67.45(8) 3_665 3_665
O2 Mn2 N1 146.68(8) . 3_665
O1 Mn2 N1 129.43(6) . 3_665
N1 Mn2 N1 83.98(9) . 3_665
O2 Mn2 N1 67.45(8) 2_655 2_655
O2 Mn2 N1 146.69(8) 3_665 2_655
O2 Mn2 N1 108.55(8) . 2_655
O1 Mn2 N1 129.42(6) . 2_655
N1 Mn2 N1 83.98(9) . 2_655
N1 Mn2 N1 83.98(9) 3_665 2_655
O3 Mn3 O7 178.02(10) . .
O3 Mn3 O4 89.25(9) . .
O7 Mn3 O4 89.84(9) . .
O3 Mn3 O5 88.93(15) . .
O7 Mn3 O5 91.97(15) . .
O4 Mn3 O5 178.16(16) . .
O3 Mn3 N3 99.45(10) . .
O7 Mn3 N3 78.90(10) . .
O4 Mn3 N3 96.07(10) . .
O5 Mn3 N3 83.97(14) . .
O3 Mn3 N2 79.40(10) . .
O7 Mn3 N2 102.46(10) . .
O4 Mn3 N2 96.98(10) . .
O5 Mn3 N2 82.94(14) . .
N3 Mn3 N2 166.88(10) . .
O4 Mn4 O14 175.25(9) . .
O4 Mn4 O6 100.48(9) . .
O14 Mn4 O6 83.62(8) . .
O4 Mn4 O15 79.97(8) . .
O14 Mn4 O15 95.96(8) . .
O6 Mn4 O15 178.99(10) . .
O4 Mn4 O17 104.78(9) . .
O14 Mn4 O17 76.74(8) . .
O6 Mn4 O17 98.98(9) . .
O15 Mn4 O17 80.02(8) . .
O4 Mn4 O20 100.06(8) . 2_655
O14 Mn4 O20 76.60(7) . 2_655
O6 Mn4 O20 102.39(8) . 2_655
O15 Mn4 O20 78.39(8) . 2_655
O17 Mn4 O20 143.46(8) . 2_655
O4 Mn4 Mn1 38.50(6) . .
O14 Mn4 Mn1 137.37(6) . .
O6 Mn4 Mn1 138.98(6) . .
O15 Mn4 Mn1 41.47(6) . .
O17 Mn4 Mn1 93.68(6) . .
O20 Mn4 Mn1 89.32(5) 2_655 .
O4 Mn4 Mn10 92.01(6) . 3_665
O14 Mn4 Mn10 86.19(6) . 3_665
O6 Mn4 Mn10 140.77(7) . 3_665
O15 Mn4 Mn10 38.23(6) . 3_665
O17 Mn4 Mn10 41.79(6) . 3_665
O20 Mn4 Mn10 111.87(5) 2_655 3_665
Mn1 Mn4 Mn10 61.861(13) . 3_665
O4 Mn4 Mn10 90.56(6) . .
O14 Mn4 Mn10 84.74(6) . .
O6 Mn4 Mn10 140.25(7) . .
O15 Mn4 Mn10 40.53(6) . .
O17 Mn4 Mn10 115.01(6) . .
O20 Mn4 Mn10 37.86(5) 2_655 .
Mn1 Mn4 Mn10 61.616(13) . .
Mn10 Mn4 Mn10 75.757(17) 3_665 .
O4 Mn4 Mn6 147.96(7) . .
O14 Mn4 Mn6 32.62(6) . .
O6 Mn4 Mn6 94.80(6) . .
O15 Mn4 Mn6 84.37(6) . .
O17 Mn4 Mn6 44.59(5) . .
O20 Mn4 Mn6 103.94(5) 2_655 .
Mn1 Mn4 Mn6 120.603(17) . .
Mn10 Mn4 Mn6 59.446(13) 3_665 .
Mn10 Mn4 Mn6 95.472(14) . .
O4 Mn4 Mn8 144.26(7) . 2_655
O14 Mn4 Mn8 31.96(6) . 2_655
O6 Mn4 Mn8 95.20(6) . 2_655
O15 Mn4 Mn8 84.90(6) . 2_655
O17 Mn4 Mn8 104.18(5) . 2_655
O20 Mn4 Mn8 44.88(5) 2_655 2_655
Mn1 Mn4 Mn8 119.235(17) . 2_655
Mn10 Mn4 Mn8 95.814(15) 3_665 2_655
Mn10 Mn4 Mn8 58.130(12) . 2_655
Mn6 Mn4 Mn8 60.281(14) . 2_655
O6 Mn5 O8 107.87(8) . .
O6 Mn5 O12 103.57(7) . 2_655
O8 Mn5 O12 103.72(7) . 2_655
O6 Mn5 O14 66.93(7) . .
O8 Mn5 O14 66.32(7) . .
O12 Mn5 O14 66.01(6) 2_655 .
O6 Mn5 N5 109.22(8) . .
O8 Mn5 N5 67.96(8) . .
O12 Mn5 N5 147.16(8) 2_655 .
O14 Mn5 N5 129.44(7) . .
O6 Mn5 N8 146.07(8) . 2_655
O8 Mn5 N8 106.06(8) . 2_655
O12 Mn5 N8 68.03(8) 2_655 2_655
O14 Mn5 N8 129.26(7) . 2_655
N5 Mn5 N8 83.44(8) . 2_655
O6 Mn5 N4 67.88(8) . .
O8 Mn5 N4 149.20(8) . .
O12 Mn5 N4 106.91(8) 2_655 .
O14 Mn5 N4 130.45(8) . .
N5 Mn5 N4 84.32(8) . .
N8 Mn5 N4 82.84(8) 2_655 .
O10 Mn6 O14 175.85(8) . .
O10 Mn6 O8 101.03(8) . .
O14 Mn6 O8 83.10(8) . .
O10 Mn6 O13 80.18(8) . .
O14 Mn6 O13 95.73(8) . .
O8 Mn6 O13 175.88(9) . .
O10 Mn6 O17 101.18(9) . .
O14 Mn6 O17 77.25(8) . .
O8 Mn6 O17 103.63(8) . .
O13 Mn6 O17 79.90(9) . .
O10 Mn6 O18 103.63(8) . .
O14 Mn6 O18 76.16(8) . .
O8 Mn6 O18 96.54(8) . .
O13 Mn6 O18 79.34(8) . .
O17 Mn6 O18 144.18(8) . .
O10 Mn6 Mn8 38.79(6) . .
O14 Mn6 Mn8 137.13(6) . .
O8 Mn6 Mn8 139.65(6) . .
O13 Mn6 Mn8 41.40(6) . .
O17 Mn6 Mn8 91.35(6) . .
O18 Mn6 Mn8 92.05(5) . .
O10 Mn6 Mn9 92.05(6) . .
O14 Mn6 Mn9 85.19(6) . .
O8 Mn6 Mn9 136.28(7) . .
O13 Mn6 Mn9 39.60(7) . .
O17 Mn6 Mn9 114.52(6) . .
O18 Mn6 Mn9 39.74(5) . .
Mn8 Mn6 Mn9 62.031(11) . .
O10 Mn6 Mn10 91.32(6) . 3_665
O14 Mn6 Mn10 84.99(6) . 3_665
O8 Mn6 Mn10 144.57(6) . 3_665
O13 Mn6 Mn10 38.86(7) . 3_665
O17 Mn6 Mn10 41.05(6) . 3_665
O18 Mn6 Mn10 112.75(5) . 3_665
Mn8 Mn6 Mn10 61.541(13) . 3_665
Mn9 Mn6 Mn10 75.307(16) . 3_665
O10 Mn6 Mn4 145.12(7) . .
O14 Mn6 Mn4 32.62(5) . .
O8 Mn6 Mn4 96.82(6) . .
O13 Mn6 Mn4 84.15(6) . .
O17 Mn6 Mn4 45.10(5) . .
O18 Mn6 Mn4 103.81(5) . .
Mn8 Mn6 Mn4 119.226(16) . .
Mn9 Mn6 Mn4 95.436(16) . .
Mn10 Mn6 Mn4 58.165(13) 3_665 .
O10 Mn6 Mn8 147.15(7) . 2_655
O14 Mn6 Mn8 31.94(6) . 2_655
O8 Mn6 Mn8 92.27(6) . 2_655
O13 Mn6 Mn8 84.72(6) . 2_655
O17 Mn6 Mn8 104.67(5) . 2_655
O18 Mn6 Mn8 44.55(5) . 2_655
Mn8 Mn6 Mn8 120.183(18) . 2_655
Mn9 Mn6 Mn8 58.836(10) . 2_655
Mn10 Mn6 Mn8 94.983(14) 3_665 2_655
Mn4 Mn6 Mn8 60.262(13) . 2_655
O11 Mn7 O9 178.90(9) . .
O11 Mn7 O10 90.06(8) . .
O9 Mn7 O10 90.85(9) . .
O11 Mn7 O19 89.12(11) . .
O9 Mn7 O19 89.98(11) . .
O10 Mn7 O19 178.64(11) . .
O11 Mn7 N6 101.04(9) . .
O9 Mn7 N6 78.26(10) . .
O10 Mn7 N6 95.08(10) . .
O19 Mn7 N6 86.14(12) . .
O11 Mn7 N7 78.08(9) . .
O9 Mn7 N7 102.45(10) . .
O10 Mn7 N7 94.67(9) . .
O19 Mn7 N7 84.10(12) . .
N6 Mn7 N7 170.21(10) . .
O18 Mn9 O18 98.79(8) 2_655 3_665
O18 Mn9 O18 98.79(8) 2_655 .
O18 Mn9 O18 98.79(8) 3_665 .
O18 Mn9 O13 84.26(8) 2_655 3_665
O18 Mn9 O13 86.12(8) 3_665 3_665
O18 Mn9 O13 173.71(9) . 3_665
O18 Mn9 O13 173.71(9) 2_655 .
O18 Mn9 O13 84.26(8) 3_665 .
O18 Mn9 O13 86.12(8) . .
O13 Mn9 O13 90.49(8) 3_665 .
O18 Mn9 O13 86.12(8) 2_655 2_655
O18 Mn9 O13 173.71(9) 3_665 2_655
O18 Mn9 O13 84.25(8) . 2_655
O13 Mn9 O13 90.49(8) 3_665 2_655
O13 Mn9 O13 90.49(8) . 2_655
O18 Mn9 Mn6 90.72(6) 2_655 3_665
O18 Mn9 Mn6 48.13(6) 3_665 3_665
O18 Mn9 Mn6 146.78(6) . 3_665
O13 Mn9 Mn6 37.99(6) 3_665 3_665
O13 Mn9 Mn6 87.24(6) . 3_665
O13 Mn9 Mn6 128.33(6) 2_655 3_665
O18 Mn9 Mn6 48.13(6) 2_655 2_655
O18 Mn9 Mn6 146.79(6) 3_665 2_655
O18 Mn9 Mn6 90.71(6) . 2_655
O13 Mn9 Mn6 87.24(6) 3_665 2_655
O13 Mn9 Mn6 128.33(6) . 2_655
O13 Mn9 Mn6 37.99(6) 2_655 2_655
Mn6 Mn9 Mn6 118.443(6) 3_665 2_655
O18 Mn9 Mn6 146.78(6) 2_655 .
O18 Mn9 Mn6 90.71(6) 3_665 .
O18 Mn9 Mn6 48.13(6) . .
O13 Mn9 Mn6 128.33(6) 3_665 .
O13 Mn9 Mn6 37.99(6) . .
O13 Mn9 Mn6 87.23(6) 2_655 .
Mn6 Mn9 Mn6 118.438(6) 3_665 .
Mn6 Mn9 Mn6 118.439(6) 2_655 .
O18 Mn9 Mn8 46.58(6) 2_655 3_665
O18 Mn9 Mn8 93.67(6) 3_665 3_665
O18 Mn9 Mn8 144.82(6) . 3_665
O13 Mn9 Mn8 37.70(5) 3_665 3_665
O13 Mn9 Mn8 128.00(6) . 3_665
O13 Mn9 Mn8 86.84(6) 2_655 3_665
Mn6 Mn9 Mn8 56.265(10) 3_665 3_665
Mn6 Mn9 Mn8 62.617(10) 2_655 3_665
Mn6 Mn9 Mn8 164.71(3) . 3_665
O18 Mn9 Mn8 144.82(6) 2_655 .
O18 Mn9 Mn8 46.58(6) 3_665 .
O18 Mn9 Mn8 93.67(6) . .
O13 Mn9 Mn8 86.84(6) 3_665 .
O13 Mn9 Mn8 37.70(5) . .
O13 Mn9 Mn8 128.00(6) 2_655 .
Mn6 Mn9 Mn8 62.616(10) 3_665 .
Mn6 Mn9 Mn8 164.71(3) 2_655 .
Mn6 Mn9 Mn8 56.262(10) . .
Mn8 Mn9 Mn8 118.224(7) 3_665 .
O18 Mn9 Mn8 93.67(6) 2_655 2_655
O18 Mn9 Mn8 144.81(6) 3_665 2_655
O18 Mn9 Mn8 46.58(6) . 2_655
O13 Mn9 Mn8 128.00(6) 3_665 2_655
O13 Mn9 Mn8 86.83(6) . 2_655
O13 Mn9 Mn8 37.70(5) 2_655 2_655
Mn6 Mn9 Mn8 164.71(3) 3_665 2_655
Mn6 Mn9 Mn8 56.263(10) 2_655 2_655
Mn6 Mn9 Mn8 62.616(10) . 2_655
Mn8 Mn9 Mn8 118.224(7) 3_665 2_655
Mn8 Mn9 Mn8 118.222(7) . 2_655
O10 Mn8 O12 100.78(8) . .
O10 Mn8 O14 176.42(9) . 3_665
O12 Mn8 O14 82.71(8) . 3_665
O10 Mn8 O13 80.30(8) . .
O12 Mn8 O13 176.84(9) . .
O14 Mn8 O13 96.25(8) 3_665 .
O10 Mn8 O18 100.97(8) . 3_665
O12 Mn8 O18 103.76(8) . 3_665
O14 Mn8 O18 77.29(8) 3_665 3_665
O13 Mn8 O18 78.86(8) . 3_665
O10 Mn8 O20 102.91(8) . .
O12 Mn8 O20 99.03(8) . .
O14 Mn8 O20 77.18(8) 3_665 .
O13 Mn8 O20 77.82(8) . .
O18 Mn8 O20 143.02(8) 3_665 .
O10 Mn8 Mn6 38.84(6) . .
O12 Mn8 Mn6 139.57(6) . .
O14 Mn8 Mn6 137.70(6) 3_665 .
O13 Mn8 Mn6 41.46(6) . .
O18 Mn8 Mn6 90.00(5) 3_665 .
O20 Mn8 Mn6 91.18(5) . .
O10 Mn8 Mn10 91.89(6) . 3_665
O12 Mn8 Mn10 137.61(6) . 3_665
O14 Mn8 Mn10 85.99(6) 3_665 3_665
O13 Mn8 Mn10 39.25(7) . 3_665
O18 Mn8 Mn10 113.32(5) 3_665 3_665
O20 Mn8 Mn10 38.58(5) . 3_665
Mn6 Mn8 Mn10 62.128(13) . 3_665
O10 Mn8 Mn9 91.80(6) . .
O12 Mn8 Mn9 143.18(6) . .
O14 Mn8 Mn9 84.88(6) 3_665 .
O13 Mn8 Mn9 39.36(7) . .
O18 Mn8 Mn9 39.52(5) 3_665 .
O20 Mn8 Mn9 111.76(5) . .
Mn6 Mn8 Mn9 61.707(11) . .
Mn10 Mn8 Mn9 75.416(17) 3_665 .
O10 Mn8 Mn4 147.64(7) . 3_665
O12 Mn8 Mn4 92.75(6) . 3_665
O14 Mn8 Mn4 31.91(5) 3_665 3_665
O13 Mn8 Mn4 84.86(6) . 3_665
O18 Mn8 Mn4 104.15(5) 3_665 3_665
O20 Mn8 Mn4 45.51(5) . 3_665
Mn6 Mn8 Mn4 120.849(16) . 3_665
Mn10 Mn8 Mn4 59.498(14) 3_665 3_665
Mn9 Mn8 Mn4 94.723(16) . 3_665
O10 Mn8 Mn6 145.89(7) . 3_665
O12 Mn8 Mn6 95.66(6) . 3_665
O14 Mn8 Mn6 31.90(6) 3_665 3_665
O13 Mn8 Mn6 84.90(6) . 3_665
O18 Mn8 Mn6 45.72(5) 3_665 3_665
O20 Mn8 Mn6 103.74(5) . 3_665
Mn6 Mn8 Mn6 119.803(18) . 3_665
Mn10 Mn8 Mn6 95.817(14) 3_665 3_665
Mn9 Mn8 Mn6 58.549(10) . 3_665
Mn4 Mn8 Mn6 59.455(13) 3_665 3_665
O20 Mn10 O15 172.85(8) 2_655 2_655
O20 Mn10 O16 98.55(8) 2_655 2_655
O15 Mn10 O16 85.33(8) 2_655 2_655
O20 Mn10 O13 85.21(8) 2_655 2_655
O15 Mn10 O13 90.39(8) 2_655 2_655
O16 Mn10 O13 173.53(9) 2_655 2_655
O20 Mn10 O17 99.18(9) 2_655 2_655
O15 Mn10 O17 85.92(8) 2_655 2_655
O16 Mn10 O17 100.66(8) 2_655 2_655
O13 Mn10 O17 83.83(8) 2_655 2_655
O20 Mn10 O15 84.50(8) 2_655 .
O15 Mn10 O15 89.82(11) 2_655 .
O16 Mn10 O15 85.74(8) 2_655 .
O13 Mn10 O15 89.41(8) 2_655 .
O17 Mn10 O15 171.98(8) 2_655 .
O20 Mn10 Mn4 146.59(6) 2_655 2_655
O15 Mn10 Mn4 38.30(6) 2_655 2_655
O16 Mn10 Mn4 92.65(6) 2_655 2_655
O13 Mn10 Mn4 86.95(6) 2_655 2_655
O17 Mn10 Mn4 47.63(6) 2_655 2_655
O15 Mn10 Mn4 127.87(5) . 2_655
O20 Mn10 Mn1 145.55(6) 2_655 2_655
O15 Mn10 Mn1 37.84(6) 2_655 2_655
O16 Mn10 Mn1 47.49(6) 2_655 2_655
O13 Mn10 Mn1 128.02(6) 2_655 2_655
O17 Mn10 Mn1 93.92(6) 2_655 2_655
O15 Mn10 Mn1 86.84(5) . 2_655
Mn4 Mn10 Mn1 56.802(12) 2_655 2_655
O20 Mn10 Mn8 47.24(6) 2_655 2_655
O15 Mn10 Mn8 128.18(6) 2_655 2_655
O16 Mn10 Mn8 145.53(6) 2_655 2_655
O13 Mn10 Mn8 37.97(6) 2_655 2_655
O17 Mn10 Mn8 90.83(6) 2_655 2_655
O15 Mn10 Mn8 86.46(5) . 2_655
Mn4 Mn10 Mn8 118.257(16) 2_655 2_655
Mn1 Mn10 Mn8 164.498(18) 2_655 2_655
O20 Mn10 Mn6 92.97(6) 2_655 2_655
O15 Mn10 Mn6 86.95(6) 2_655 2_655
O16 Mn10 Mn6 146.46(6) 2_655 2_655
O13 Mn10 Mn6 37.66(6) 2_655 2_655
O17 Mn10 Mn6 46.19(6) 2_655 2_655
O15 Mn10 Mn6 126.85(5) . 2_655
Mn4 Mn10 Mn6 62.390(13) 2_655 2_655
Mn1 Mn10 Mn6 118.519(17) 2_655 2_655
Mn8 Mn10 Mn6 56.337(14) 2_655 2_655
O20 Mn10 Mn1 91.33(6) 2_655 .
O15 Mn10 Mn1 86.84(6) 2_655 .
O16 Mn10 Mn1 47.69(6) 2_655 .
O13 Mn10 Mn1 127.32(6) 2_655 .
O17 Mn10 Mn1 148.04(6) 2_655 .
O15 Mn10 Mn1 38.05(5) . .
Mn4 Mn10 Mn1 118.812(16) 2_655 .
Mn1 Mn10 Mn1 62.591(16) 2_655 .
Mn8 Mn10 Mn1 117.711(17) 2_655 .
Mn6 Mn10 Mn1 163.659(18) 2_655 .
O20 Mn10 Mn4 46.93(6) 2_655 .
O15 Mn10 Mn4 127.25(6) 2_655 .
O16 Mn10 Mn4 92.29(6) 2_655 .
O13 Mn10 Mn4 86.43(6) 2_655 .
O17 Mn10 Mn4 145.49(6) 2_655 .
O15 Mn10 Mn4 37.57(5) . .
Mn4 Mn10 Mn4 164.033(17) 2_655 .
Mn1 Mn10 Mn4 117.809(16) 2_655 .
Mn8 Mn10 Mn4 62.369(13) 2_655 .
Mn6 Mn10 Mn4 117.974(16) 2_655 .
Mn1 Mn10 Mn4 55.836(12) . .
Mn1 O1 Mn1 115.52(7) 2_655 3_665
Mn1 O1 Mn1 115.51(7) 2_655 .
Mn1 O1 Mn1 115.51(7) 3_665 .
Mn1 O1 Mn2 102.41(9) 2_655 .
Mn1 O1 Mn2 102.41(9) 3_665 .
Mn1 O1 Mn2 102.41(9) . .
C6 O2 Mn1 124.55(17) . .
C6 O2 Mn2 126.71(16) . .
Mn1 O2 Mn2 108.28(9) . .
C6 O3 Mn3 117.64(19) . .
Mn4 O4 Mn1 103.08(9) . .
Mn4 O4 Mn3 128.68(11) . .
Mn1 O4 Mn3 128.23(10) . .
C17 O6 Mn4 124.85(17) . .
C17 O6 Mn5 127.16(16) . .
Mn4 O6 Mn5 107.61(9) . .
C17 O7 Mn3 117.12(18) . .
C28 O8 Mn6 124.78(17) . .
C28 O8 Mn5 126.41(17) . .
Mn6 O8 Mn5 108.10(9) . .
C28 O9 Mn7 117.10(18) . .
Mn8 O10 Mn6 102.37(9) . .
Mn8 O10 Mn7 128.99(11) . .
Mn6 O10 Mn7 128.63(11) . .
C39 O11 Mn7 118.34(17) . .
C39 O12 Mn8 124.51(16) . .
C39 O12 Mn5 126.46(15) . 3_665
Mn8 O12 Mn5 108.57(8) . 3_665
Mn8 O13 Mn6 97.14(9) . .
Mn8 O13 Mn10 102.78(10) . 3_665
Mn6 O13 Mn10 103.48(10) . 3_665
Mn8 O13 Mn9 102.93(10) . .
Mn6 O13 Mn9 102.41(10) . .
Mn10 O13 Mn9 140.55(10) 3_665 .
Mn6 O14 Mn4 114.76(9) . .
Mn6 O14 Mn8 116.17(9) . 2_655
Mn4 O14 Mn8 116.13(9) . 2_655
Mn6 O14 Mn5 102.06(8) . .
Mn4 O14 Mn5 101.84(8) . .
Mn8 O14 Mn5 102.58(8) 2_655 .
Mn1 O15 Mn10 104.31(9) . 3_665
Mn1 O15 Mn4 96.98(8) . .
Mn10 O15 Mn4 103.47(9) 3_665 .
Mn1 O15 Mn10 100.81(9) . .
Mn10 O15 Mn10 141.49(10) 3_665 .
Mn4 O15 Mn10 101.90(9) . .
C45 O16 Mn10 129.6(2) . 3_665
C45 O16 Mn1 113.47(19) . .
Mn10 O16 Mn1 92.70(8) 3_665 .
C45 O16 Mn1 127.65(19) . 3_665
Mn10 O16 Mn1 92.93(8) 3_665 3_665
Mn1 O16 Mn1 89.29(7) . 3_665
C46 O17 Mn10 131.2(2) . 3_665
C46 O17 Mn6 115.76(19) . .
Mn10 O17 Mn6 92.77(8) 3_665 .
C46 O17 Mn4 125.5(2) . .
Mn10 O17 Mn4 90.58(8) 3_665 .
Mn6 O17 Mn4 90.31(7) . .
C47 O18 Mn9 129.2(2) . .
C47 O18 Mn8 112.64(19) . 2_655
Mn9 O18 Mn8 93.90(8) . 2_655
C47 O18 Mn6 128.50(19) . .
Mn9 O18 Mn6 92.12(8) . .
Mn8 O18 Mn6 89.73(7) 2_655 .
C48 O19 Mn7 133.4(6) . .
C49 O20 Mn10 127.17(19) . 3_665
C49 O20 Mn8 127.38(18) . .
Mn10 O20 Mn8 94.19(8) 3_665 .
C49 O20 Mn4 113.59(18) . 3_665
Mn10 O20 Mn4 95.21(8) 3_665 3_665
Mn8 O20 Mn4 89.60(7) . 3_665
O22 Cl1 O21 108.28(13) . 2_665
O22 Cl1 O21 108.28(13) . .
O21 Cl1 O21 110.64(13) 2_665 .
O22 Cl1 O21 108.28(13) . 3_565
O21 Cl1 O21 110.63(13) 2_665 3_565
O21 Cl1 O21 110.63(13) . 3_565
C5 N1 C1 117.2(3) . .
C5 N1 Mn2 116.85(18) . .
C1 N1 Mn2 125.5(2) . .
C7 N2 C11 118.8(3) . .
C7 N2 Mn3 109.6(2) . .
C11 N2 Mn3 131.2(3) . .
C16 N3 C12 120.7(3) . .
C16 N3 Mn3 109.9(2) . .
C12 N3 Mn3 128.9(3) . .
C18 N4 C22 117.1(3) . .
C18 N4 Mn5 115.93(19) . .
C22 N4 Mn5 126.9(2) . .
C23 N5 C27 116.8(3) . .
C23 N5 Mn5 125.9(2) . .
C27 N5 Mn5 116.27(18) . .
C29 N6 C33 119.3(3) . .
C29 N6 Mn7 109.4(2) . .
C33 N6 Mn7 131.3(3) . .
C38 N7 C34 118.7(3) . .
C38 N7 Mn7 108.9(2) . .
C34 N7 Mn7 132.4(3) . .
C40 N8 C44 117.0(3) . .
C40 N8 Mn5 116.04(18) . 3_665
C44 N8 Mn5 126.6(2) . 3_665
N1 C1 C2 124.0(3) . .
C1 C2 C3 118.2(3) . .
C4 C3 C2 118.3(3) . .
C3 C4 C5 119.8(3) . .
N1 C5 C4 122.5(3) . .
N1 C5 C6 118.6(3) . .
C4 C5 C6 118.9(3) . .
O3 C6 O2 114.3(2) . .
O3 C6 C5 108.3(2) . .
O2 C6 C5 106.8(2) . .
O3 C6 C7 109.4(2) . .
O2 C6 C7 106.1(2) . .
C5 C6 C7 112.1(2) . .
N2 C7 C8 121.4(3) . .
N2 C7 C6 113.4(3) . .
C8 C7 C6 125.1(3) . .
C9 C8 C7 119.1(3) . .
C8 C9 C10 118.7(4) . .
C11 C10 C9 119.5(4) . .
N2 C11 C10 122.5(4) . .
N3 C12 C13 121.9(4) . .
C14 C13 C12 117.7(4) . .
C13 C14 C15 121.3(4) . .
C14 C15 C16 118.2(4) . .
N3 C16 C15 120.2(3) . .
N3 C16 C17 114.3(3) . .
C15 C16 C17 125.5(3) . .
O7 C17 O6 114.4(2) . .
O7 C17 C16 108.6(2) . .
O6 C17 C16 107.3(2) . .
O7 C17 C18 107.8(2) . .
O6 C17 C18 107.4(2) . .
C16 C17 C18 111.4(2) . .
N4 C18 C19 123.3(3) . .
N4 C18 C17 119.1(3) . .
C19 C18 C17 117.7(3) . .
C18 C19 C20 118.5(3) . .
C21 C20 C19 118.2(3) . .
C22 C21 C20 119.3(3) . .
N4 C22 C21 123.6(3) . .
N5 C23 C24 123.4(3) . .
C25 C24 C23 118.8(3) . .
C24 C25 C26 118.9(3) . .
C25 C26 C27 118.9(3) . .
N5 C27 C26 123.0(3) . .
N5 C27 C28 117.7(2) . .
C26 C27 C28 119.3(3) . .
O9 C28 O8 114.4(2) . .
O9 C28 C29 108.8(2) . .
O8 C28 C29 107.5(2) . .
O9 C28 C27 106.2(2) . .
O8 C28 C27 107.8(2) . .
C29 C28 C27 112.3(2) . .
N6 C29 C30 121.4(3) . .
N6 C29 C28 115.3(3) . .
C30 C29 C28 123.2(3) . .
C31 C30 C29 118.6(3) . .
C30 C31 C32 119.7(4) . .
C31 C32 C33 117.9(4) . .
N6 C33 C32 123.0(4) . .
C35 C34 N7 123.0(4) . .
C34 C35 C36 118.8(4) . .
C35 C36 C37 119.7(4) . .
C38 C37 C36 118.6(3) . .
N7 C38 C37 121.2(3) . .
N7 C38 C39 114.7(3) . .
C37 C38 C39 124.0(3) . .
O11 C39 O12 113.8(2) . .
O11 C39 C38 109.4(2) . .
O12 C39 C38 107.9(2) . .
O11 C39 C40 107.0(2) . .
O12 C39 C40 107.7(2) . .
C38 C39 C40 111.0(2) . .
N8 C40 C41 123.1(3) . .
N8 C40 C39 118.5(2) . .
C41 C40 C39 118.3(3) . .
C40 C41 C42 119.0(3) . .
C43 C42 C41 118.5(3) . .
C44 C43 C42 118.8(3) . .
N8 C44 C43 123.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O4 1.875(2) .
Mn1 O2 1.907(2) .
Mn1 O1 1.9068(8) .
Mn1 O15 1.9566(19) .
Mn1 O16 2.281(2) .
Mn1 O16 2.309(2) 2_655
Mn1 Mn4 2.9328(6) .
Mn1 Mn10 3.0907(6) 3_665
Mn1 Mn10 3.1184(6) .
Mn1 Mn1 3.2254(7) 3_665
Mn1 Mn1 3.2255(7) 2_655
Mn2 O2 2.238(2) 2_655
Mn2 O2 2.238(2) 3_665
Mn2 O2 2.238(2) .
Mn2 O1 2.392(3) .
Mn2 N1 2.458(2) .
Mn2 N1 2.458(2) 3_665
Mn2 N1 2.458(2) 2_655
Mn3 O3 1.866(2) .
Mn3 O7 1.886(2) .
Mn3 O4 1.911(2) .
Mn3 O5 2.133(3) .
Mn3 N3 2.179(3) .
Mn3 N2 2.193(3) .
Mn4 O4 1.8707(19) .
Mn4 O14 1.9044(18) .
Mn4 O6 1.914(2) .
Mn4 O15 1.9599(19) .
Mn4 O17 2.272(2) .
Mn4 O20 2.307(2) 2_655
Mn4 Mn10 3.0756(6) 3_665
Mn4 Mn10 3.1454(6) .
Mn4 Mn6 3.2079(6) .
Mn4 Mn8 3.2341(6) 2_655
Mn5 O6 2.224(2) .
Mn5 O8 2.226(2) .
Mn5 O12 2.231(2) 2_655
Mn5 O14 2.3862(19) .
Mn5 N5 2.421(2) .
Mn5 N8 2.437(2) 2_655
Mn5 N4 2.465(2) .
Mn6 O10 1.884(2) .
Mn6 O14 1.9043(19) .
Mn6 O8 1.905(2) .
Mn6 O13 1.959(2) .
Mn6 O17 2.252(2) .
Mn6 O18 2.316(2) .
Mn6 Mn8 2.9350(6) .
Mn6 Mn9 3.1078(4) .
Mn6 Mn10 3.1175(6) 3_665
Mn6 Mn8 3.2348(6) 2_655
Mn7 O11 1.882(2) .
Mn7 O9 1.897(2) .
Mn7 O10 1.908(2) .
Mn7 O19 2.071(3) .
Mn7 N6 2.234(3) .
Mn7 N7 2.243(3) .
Mn9 O18 1.988(2) 2_655
Mn9 O18 1.988(2) 3_665
Mn9 O18 1.988(2) .
Mn9 O13 2.028(2) 3_665
Mn9 O13 2.029(2) .
Mn9 O13 2.029(2) 2_655
Mn9 Mn6 3.1077(4) 3_665
Mn9 Mn6 3.1077(5) 2_655
Mn9 Mn8 3.1171(4) 3_665
Mn9 Mn8 3.1172(5) .
Mn9 Mn8 3.1173(5) 2_655
Mn8 O10 1.8824(19) .
Mn8 O12 1.9047(19) .
Mn8 O14 1.9066(18) 3_665
Mn8 O13 1.9559(19) .
Mn8 O18 2.269(2) 3_665
Mn8 O20 2.282(2) .
Mn8 Mn10 3.1004(6) 3_665
Mn8 Mn4 3.2341(6) 3_665
Mn8 Mn6 3.2347(6) 3_665
Mn10 O20 1.939(2) 2_655
Mn10 O15 1.957(2) 2_655
Mn10 O16 1.981(2) 2_655
Mn10 O13 2.011(2) 2_655
Mn10 O17 2.050(2) 2_655
Mn10 O15 2.089(2) .
Mn10 Mn4 3.0755(6) 2_655
Mn10 Mn1 3.0909(6) 2_655
Mn10 Mn8 3.1002(6) 2_655
Mn10 Mn6 3.1173(6) 2_655
O1 Mn1 1.9068(8) 2_655
O1 Mn1 1.9068(8) 3_665
O2 C6 1.425(3) .
O3 C6 1.380(4) .
O6 C17 1.412(3) .
O7 C17 1.377(3) .
O8 C28 1.410(3) .
O9 C28 1.400(4) .
O11 C39 1.386(3) .
O12 C39 1.412(3) .
O12 Mn5 2.231(2) 3_665
O13 Mn10 2.011(2) 3_665
O14 Mn8 1.9065(18) 2_655
O15 Mn10 1.957(2) 3_665
O16 C45 1.428(4) .
O16 Mn10 1.981(2) 3_665
O16 Mn1 2.309(2) 3_665
O17 C46 1.424(4) .
O17 Mn10 2.050(2) 3_665
O18 C47 1.431(4) .
O18 Mn8 2.269(2) 2_655
O19 C48 1.336(11) .
O20 C49 1.454(4) .
O20 Mn10 1.938(2) 3_665
O20 Mn4 2.307(2) 3_665
O21 Cl1 1.429(2) .
O22 Cl1 1.423(4) .
Cl1 O21 1.429(3) 2_665
Cl1 O21 1.429(2) 3_565
N1 C5 1.330(4) .
N1 C1 1.350(4) .
N2 C7 1.348(4) .
N2 C11 1.349(5) .
N3 C16 1.331(4) .
N3 C12 1.350(5) .
N4 C18 1.332(4) .
N4 C22 1.353(4) .
N5 C23 1.346(4) .
N5 C27 1.347(4) .
N6 C29 1.329(4) .
N6 C33 1.331(5) .
N7 C38 1.349(4) .
N7 C34 1.360(5) .
N8 C40 1.346(4) .
N8 C44 1.352(4) .
N8 Mn5 2.437(2) 3_665
C1 C2 1.376(4) .
C2 C3 1.396(5) .
C3 C4 1.373(5) .
C4 C5 1.396(4) .
C5 C6 1.528(4) .
C6 C7 1.529(4) .
C7 C8 1.386(5) .
C8 C9 1.384(5) .
C9 C10 1.388(6) .
C10 C11 1.352(7) .
C12 C13 1.386(7) .
C13 C14 1.355(7) .
C14 C15 1.396(6) .
C15 C16 1.400(5) .
C16 C17 1.523(4) .
C17 C18 1.534(4) .
C18 C19 1.393(4) .
C19 C20 1.399(5) .
C20 C21 1.381(5) .
C21 C22 1.367(5) .
C23 C24 1.389(4) .
C24 C25 1.370(5) .
C25 C26 1.387(5) .
C26 C27 1.387(4) .
C27 C28 1.540(4) .
C28 C29 1.532(4) .
C29 C30 1.415(5) .
C30 C31 1.376(5) .
C31 C32 1.382(6) .
C32 C33 1.392(6) .
C34 C35 1.338(6) .
C35 C36 1.386(7) .
C36 C37 1.389(5) .
C37 C38 1.386(4) .
C38 C39 1.521(4) .
C39 C40 1.537(4) .
C40 C41 1.379(4) .
C41 C42 1.396(4) .
C42 C43 1.385(5) .
C43 C44 1.375(4) .
O25 C51 1.46(3) .
