# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2003

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

loop_
_publ_author_name
'Vincent Pecoraro'
'Catherine Dendrinou-Samara'
'Andri Evagorou'
'Jeff W. Kampf'
;
D.Kessissoglou
;
'Vincent L. Pecoraro'
'Curtis Zaleski'

_publ_contact_author_name        'Prof Vincent Pecoraro'
_publ_contact_author_address     
;
Chemistry
University of Michigan
930 N. University Ave.
Ann Arbor
MI
48109
UNITED STATES OF AMERICA
;

_publ_contact_author_email       VLPEC@UMICH.EDU

_publ_section_title              
;
A Cationic 24-MC-8 Manganese Cluster with Ring
Metals Possessing Three Oxidation States
[MnII4MnIII6MnIV2(m4-O)2(m3-O)3(m3-OH)4(m3-OCH3)2(pko)12](OH)(ClO4)3
;

data_dk02j
_database_code_CSD               216891

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C138 H116 Cl3 Mn12 N37 O40'
_chemical_formula_weight         3698.31

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'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   P4(2)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -z-1/2'

_cell_length_a                   29.6517(12)
_cell_length_b                   29.6517(12)
_cell_length_c                   17.6036(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     15477.5(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    118(2)
_cell_measurement_reflns_used    6319
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      21.93

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.44
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7496
_exptl_absorpt_coefficient_mu    1.084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6469
_exptl_absorpt_correction_T_max  0.8809
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-38.'

_exptl_special_details           
;
1818 frames x 75 sec. @ 4.954 cm; 0.3 deg scans im omega
;

_diffrn_ambient_temperature      118(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'omega & phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            85779
_diffrn_reflns_av_R_equivalents  0.1440
_diffrn_reflns_av_sigmaI/netI    0.0732
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.78
_diffrn_reflns_theta_max         22.12
_reflns_number_total             9499
_reflns_number_gt                6588
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Difference electron density maps revealed the presence of disordered
lattice solvate molecules which were ultimately modeled by use of the
SQUEEZE subroutine of the PLATON program suite.  PLATON Reference :
Spek, A.L. (1990), Acta Cryst. A46, C-34.  A total of 10 solvent accessible
voids per lattice were indicated comprising a total volume of 1986.9 A^3.
Eight of these are general positions of equal volume of 68 A^3 containing
a contribution of 8 electrons each which is assumed to be a mixture of water
and hydroxide (for charge balance).  Two
larger voids of volume 702 A^3 containing the contribution of 57 electrons
each due to diffuse scattering are at (1/4, 1/4, z) in the lattice and
have been assigned as due to a 50/50 mixture of the crysatallization solvents
of methanol and THF.  These contributions have been included in all derived
crystal quantities but the precise composition of the lattice solvate is
somewhat speculative.
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0893P)^2^+4.1995P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00089(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         9499
_refine_ls_number_parameters     997
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0640
_refine_ls_wR_factor_ref         0.1686
_refine_ls_wR_factor_gt          0.1548
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.47868(4) 0.91793(4) -0.00238(6) 0.0231(3) Uani 1 1 d . . .
Mn2 Mn 0.46457(4) 0.91801(4) 0.19187(6) 0.0240(3) Uani 1 1 d . . .
Mn3 Mn 0.50562(4) 1.01803(4) 0.27047(6) 0.0210(3) Uani 1 1 d . . .
Mn4 Mn 0.58835(4) 1.04271(4) 0.14449(6) 0.0228(3) Uani 1 1 d . . .
Mn5 Mn 0.53167(4) 0.98567(4) 0.06758(6) 0.0201(3) Uani 1 1 d . . .
Mn6 Mn 0.43281(4) 1.03355(4) 0.12532(7) 0.0346(4) Uani 1 1 d . . .
N1 N 0.4204(2) 0.8814(2) 0.1096(3) 0.0238(15) Uani 1 1 d . . .
N2 N 0.3060(2) 0.8488(2) 0.0998(4) 0.048(2) Uani 1 1 d . . .
N3 N 0.4062(2) 0.8904(2) 0.2562(3) 0.0298(16) Uani 1 1 d . . .
N4 N 0.5002(2) 1.0354(2) 0.3938(3) 0.0281(16) Uani 1 1 d . . .
N5 N 0.5689(2) 1.0477(2) 0.3007(3) 0.0248(15) Uani 1 1 d . . .
N6 N 0.6303(3) 1.0450(3) 0.4676(5) 0.057(2) Uani 1 1 d . . .
N7 N 0.6549(2) 1.0632(2) 0.1388(3) 0.0293(16) Uani 1 1 d . . .
N8 N 0.7335(2) 0.9503(3) 0.0936(4) 0.046(2) Uani 1 1 d . . .
N9 N 0.6211(2) 0.9842(2) 0.1294(3) 0.0240(15) Uani 1 1 d . . .
N10 N 0.5238(2) 0.9248(2) 0.2672(3) 0.0248(15) Uani 1 1 d . . .
N11 N 0.5982(2) 0.8689(2) 0.3851(4) 0.0372(18) Uani 1 1 d . . .
N12 N 0.5035(2) 0.8489(2) 0.2015(4) 0.0309(16) Uani 1 1 d . . .
N13 N 0.4647(2) 0.8835(2) -0.1044(3) 0.0264(15) Uani 1 1 d . . .
N14 N 0.4439(3) 0.7715(2) -0.1365(4) 0.054(2) Uani 1 1 d . . .
N15 N 0.5270(2) 0.8603(2) -0.0080(3) 0.0276(16) Uani 1 1 d . . .
N16 N 0.3854(2) 1.0923(2) 0.1112(4) 0.0406(18) Uani 1 1 d . . .
N17 N 0.4365(3) 1.1994(2) 0.2522(4) 0.048(2) Uani 1 1 d . . .
N18 N 0.4498(2) 1.0842(2) 0.2120(4) 0.0363(18) Uani 1 1 d . . .
Cl2 Cl 0.2500 0.7500 0.2683(2) 0.0683(11) Uani 1 2 d S . .
Cl1 Cl 0.35122(8) 1.03026(9) 0.31522(14) 0.0567(7) Uani 1 1 d . . .
O18 O 0.2524(4) 0.7890(5) 0.3110(7) 0.194(7) Uani 1 1 d . . .
O17 O 0.2887(3) 0.7475(3) 0.2208(5) 0.087(3) Uani 1 1 d . . .
O1 O 0.42946(16) 0.88056(16) 0.0344(3) 0.0268(13) Uani 1 1 d . . .
O2 O 0.45118(16) 0.98912(16) 0.2268(3) 0.0289(13) Uani 1 1 d . . .
O3 O 0.60465(16) 1.04555(17) 0.2522(3) 0.0273(13) Uani 1 1 d . . .
O4 O 0.59688(16) 0.94947(17) 0.1073(3) 0.0275(13) Uani 1 1 d . . .
O5 O 0.47721(15) 1.03726(15) 0.0343(2) 0.0203(12) Uani 1 1 d . . .
O6 O 0.53647(15) 1.01327(15) 0.1654(3) 0.0206(11) Uani 1 1 d . . .
O7 O 0.57189(15) 1.03550(16) 0.0445(3) 0.0250(12) Uani 1 1 d . . .
O8 O 0.53037(17) 0.96371(16) 0.3072(3) 0.0290(13) Uani 1 1 d . . .
O9 O 0.49097(15) 0.94086(16) 0.0929(3) 0.0228(12) Uani 1 1 d . . .
O10 O 0.48461(17) 1.07787(17) 0.2582(3) 0.0291(13) Uani 1 1 d . . .
O11 O 0.38655(19) 0.98672(19) 0.0762(3) 0.0444(15) Uani 1 1 d . . .
O12 O 0.56895(17) 1.10334(16) 0.1501(3) 0.0266(13) Uani 1 1 d . . .
O16 O 0.3789(2) 0.9909(2) 0.3281(4) 0.0561(18) Uani 1 1 d . . .
O15 O 0.3722(3) 1.0691(3) 0.3513(4) 0.086(2) Uani 1 1 d . . .
O14 O 0.3076(2) 1.0237(3) 0.3466(5) 0.089(3) Uani 1 1 d . . .
O13 O 0.3496(2) 1.0380(2) 0.2342(4) 0.071(2) Uani 1 1 d . . .
C1 C 0.3834(3) 0.8623(2) 0.1330(4) 0.0247(18) Uani 1 1 d . . .
C2 C 0.3497(3) 0.8404(3) 0.0821(4) 0.031(2) Uani 1 1 d . . .
C3 C 0.3613(3) 0.8151(3) 0.0207(5) 0.035(2) Uani 1 1 d . . .
H3A H 0.3922 0.8102 0.0093 0.042 Uiso 1 1 calc R . .
C4 C 0.3284(3) 0.7965(3) -0.0252(5) 0.047(3) Uani 1 1 d . . .
H4A H 0.3359 0.7783 -0.0679 0.056 Uiso 1 1 calc R . .
C5 C 0.2839(4) 0.8054(3) -0.0062(6) 0.058(3) Uani 1 1 d . . .
H5A H 0.2602 0.7936 -0.0366 0.069 Uiso 1 1 calc R . .
C6 C 0.2741(3) 0.8307(3) 0.0554(7) 0.056(3) Uani 1 1 d . . .
H6B H 0.2434 0.8359 0.0678 0.067 Uiso 1 1 calc R . .
C7 C 0.3775(2) 0.8638(2) 0.2166(4) 0.0246(18) Uani 1 1 d . . .
C8 C 0.3458(3) 0.8375(3) 0.2553(5) 0.034(2) Uani 1 1 d . . .
H8B H 0.3257 0.8184 0.2280 0.041 Uiso 1 1 calc R . .
C9 C 0.3440(3) 0.8396(3) 0.3348(5) 0.035(2) Uani 1 1 d . . .
H9A H 0.3226 0.8221 0.3620 0.041 Uiso 1 1 calc R . .
C10 C 0.3728(3) 0.8667(3) 0.3724(5) 0.036(2) Uani 1 1 d . . .
H10A H 0.3718 0.8685 0.4262 0.043 Uiso 1 1 calc R . .
C11 C 0.4039(3) 0.8918(3) 0.3319(4) 0.035(2) Uani 1 1 d . . .
H11B H 0.4242 0.9107 0.3588 0.042 Uiso 1 1 calc R . .
C12 C 0.4633(3) 1.0324(2) 0.4375(4) 0.0279(19) Uani 1 1 d . . .
H12B H 0.4387 1.0146 0.4204 0.034 Uiso 1 1 calc R . .
C13 C 0.4600(3) 1.0542(3) 0.5062(4) 0.036(2) Uani 1 1 d . . .
H13C H 0.4339 1.0507 0.5368 0.043 Uiso 1 1 calc R . .
C14 C 0.4950(3) 1.0812(3) 0.5298(5) 0.038(2) Uani 1 1 d . . .
H14C H 0.4924 1.0982 0.5753 0.046 Uiso 1 1 calc R . .
C15 C 0.5337(3) 1.0834(3) 0.4874(4) 0.035(2) Uani 1 1 d . . .
H15B H 0.5585 1.1010 0.5041 0.042 Uiso 1 1 calc R . .
C16 C 0.5362(3) 1.0593(3) 0.4191(4) 0.030(2) Uani 1 1 d . . .
C17 C 0.5755(2) 1.0605(3) 0.3698(4) 0.029(2) Uani 1 1 d . . .
C18 C 0.6216(3) 1.0698(4) 0.4019(5) 0.051(3) Uani 1 1 d . . .
C19 C 0.6509(4) 1.0972(4) 0.3680(6) 0.085(4) Uani 1 1 d . . .
H19A H 0.6437 1.1116 0.3213 0.102 Uiso 1 1 calc R . .
C20 C 0.6942(4) 1.1046(6) 0.4044(7) 0.110(5) Uani 1 1 d . . .
H20A H 0.7154 1.1259 0.3857 0.132 Uiso 1 1 calc R . .
C21 C 0.7028(4) 1.0785(6) 0.4684(7) 0.106(5) Uani 1 1 d . . .
H21A H 0.7315 1.0807 0.4921 0.127 Uiso 1 1 calc R . .
C22 C 0.6701(4) 1.0489(4) 0.4995(7) 0.081(4) Uani 1 1 d . . .
H22A H 0.6770 1.0318 0.5436 0.097 Uiso 1 1 calc R . .
C23 C 0.6680(3) 1.1052(3) 0.1501(4) 0.036(2) Uani 1 1 d . . .
H23A H 0.6470 1.1287 0.1412 0.043 Uiso 1 1 calc R . .
C24 C 0.7106(3) 1.1165(3) 0.1743(6) 0.057(3) Uani 1 1 d . . .
H24A H 0.7196 1.1471 0.1800 0.068 Uiso 1 1 calc R . .
C25 C 0.7395(3) 1.0817(4) 0.1898(6) 0.066(3) Uani 1 1 d . . .
H25A H 0.7686 1.0882 0.2098 0.079 Uiso 1 1 calc R . .
C26 C 0.7273(3) 1.0376(3) 0.1769(5) 0.051(3) Uani 1 1 d . . .
H26A H 0.7480 1.0137 0.1862 0.061 Uiso 1 1 calc R . .
C27 C 0.6841(3) 1.0286(3) 0.1500(4) 0.031(2) Uani 1 1 d . . .
C28 C 0.6645(3) 0.9837(3) 0.1350(4) 0.0278(19) Uani 1 1 d . . .
C29 C 0.6925(3) 0.9426(3) 0.1245(4) 0.031(2) Uani 1 1 d . . .
C30 C 0.6780(3) 0.9008(3) 0.1464(4) 0.037(2) Uani 1 1 d . . .
H30A H 0.6487 0.8968 0.1673 0.045 Uiso 1 1 calc R . .
C31 C 0.7068(3) 0.8644(3) 0.1375(5) 0.050(3) Uani 1 1 d . . .
H31A H 0.6983 0.8349 0.1528 0.060 Uiso 1 1 calc R . .
C32 C 0.7486(3) 0.8730(4) 0.1053(6) 0.064(3) Uani 1 1 d . . .
H32A H 0.7693 0.8490 0.0977 0.077 Uiso 1 1 calc R . .
C33 C 0.7598(3) 0.9152(4) 0.0846(6) 0.057(3) Uani 1 1 d . . .
H33A H 0.7886 0.9199 0.0622 0.069 Uiso 1 1 calc R . .
C34 C 0.5527(2) 0.8934(3) 0.2790(4) 0.0239(18) Uani 1 1 d . . .
C35 C 0.5921(3) 0.8997(3) 0.3301(4) 0.030(2) Uani 1 1 d . . .
C36 C 0.6198(3) 0.9371(3) 0.3238(5) 0.039(2) Uani 1 1 d . . .
H36A H 0.6152 0.9580 0.2836 0.047 Uiso 1 1 calc R . .
C37 C 0.6535(3) 0.9441(4) 0.3750(6) 0.057(3) Uani 1 1 d . . .
H37A H 0.6723 0.9700 0.3720 0.069 Uiso 1 1 calc R . .
C38 C 0.6595(3) 0.9122(4) 0.4315(7) 0.070(3) Uani 1 1 d . . .
H38A H 0.6827 0.9159 0.4681 0.084 Uiso 1 1 calc R . .
C39 C 0.6322(3) 0.8761(3) 0.4344(6) 0.063(3) Uani 1 1 d . . .
H39A H 0.6372 0.8544 0.4732 0.076 Uiso 1 1 calc R . .
C40 C 0.5426(3) 0.8497(3) 0.2401(4) 0.029(2) Uani 1 1 d . . .
C41 C 0.5727(3) 0.8140(3) 0.2401(5) 0.039(2) Uani 1 1 d . . .
H41A H 0.6008 0.8164 0.2657 0.047 Uiso 1 1 calc R . .
C42 C 0.5615(3) 0.7749(3) 0.2024(5) 0.046(2) Uani 1 1 d . . .
H42A H 0.5811 0.7496 0.2030 0.055 Uiso 1 1 calc R . .
C43 C 0.5213(4) 0.7734(3) 0.1641(5) 0.049(3) Uani 1 1 d . . .
H43A H 0.5127 0.7469 0.1374 0.059 Uiso 1 1 calc R . .
C44 C 0.4932(3) 0.8108(3) 0.1644(5) 0.042(2) Uani 1 1 d . . .
H44A H 0.4656 0.8094 0.1373 0.051 Uiso 1 1 calc R . .
C45 C 0.4787(3) 0.8421(2) -0.1115(4) 0.0252(19) Uani 1 1 d . . .
C46 C 0.4576(3) 0.8105(3) -0.1671(4) 0.030(2) Uani 1 1 d . . .
C47 C 0.4506(3) 0.8219(3) -0.2417(5) 0.043(2) Uani 1 1 d . . .
H47A H 0.4592 0.8506 -0.2611 0.051 Uiso 1 1 calc R . .
C48 C 0.4305(3) 0.7895(3) -0.2877(5) 0.058(3) Uani 1 1 d . . .
H48A H 0.4254 0.7956 -0.3400 0.069 Uiso 1 1 calc R . .
C49 C 0.4179(4) 0.7490(3) -0.2576(6) 0.062(3) Uani 1 1 d . . .
H49A H 0.4050 0.7262 -0.2887 0.074 Uiso 1 1 calc R . .
C50 C 0.4243(4) 0.7420(3) -0.1827(6) 0.068(3) Uani 1 1 d . . .
H50A H 0.4141 0.7144 -0.1617 0.082 Uiso 1 1 calc R . .
C51 C 0.5163(3) 0.8295(3) -0.0616(4) 0.0270(19) Uani 1 1 d . . .
C52 C 0.5412(3) 0.7909(3) -0.0714(5) 0.038(2) Uani 1 1 d . . .
H52A H 0.5327 0.7692 -0.1084 0.046 Uiso 1 1 calc R . .
C53 C 0.5789(3) 0.7840(3) -0.0264(5) 0.042(2) Uani 1 1 d . . .
H53A H 0.5964 0.7574 -0.0320 0.051 Uiso 1 1 calc R . .
C54 C 0.5910(3) 0.8159(3) 0.0265(5) 0.040(2) Uani 1 1 d . . .
H54A H 0.6173 0.8123 0.0565 0.048 Uiso 1 1 calc R . .
C55 C 0.5634(3) 0.8535(3) 0.0346(5) 0.034(2) Uani 1 1 d . . .
H55A H 0.5709 0.8752 0.0722 0.041 Uiso 1 1 calc R . .
C56 C 0.3499(3) 1.0935(3) 0.0646(5) 0.048(2) Uani 1 1 d . . .
H56A H 0.3479 1.0709 0.0265 0.058 Uiso 1 1 calc R . .
C57 C 0.3168(3) 1.1241(4) 0.0678(6) 0.056(3) Uani 1 1 d . . .
H57A H 0.2921 1.1229 0.0335 0.067 Uiso 1 1 calc R . .
C58 C 0.3194(4) 1.1568(4) 0.1211(7) 0.070(3) Uani 1 1 d . . .
H58A H 0.2963 1.1788 0.1246 0.084 Uiso 1 1 calc R . .
C59 C 0.3564(3) 1.1583(3) 0.1715(6) 0.057(3) Uani 1 1 d . . .
H59A H 0.3593 1.1815 0.2083 0.069 Uiso 1 1 calc R . .
C60 C 0.3882(3) 1.1246(3) 0.1649(5) 0.039(2) Uani 1 1 d . . .
C61 C 0.4271(3) 1.1212(3) 0.2190(5) 0.034(2) Uani 1 1 d . . .
C62 C 0.4364(3) 1.1562(3) 0.2764(5) 0.041(2) Uani 1 1 d . . .
C63 C 0.4453(3) 1.1452(3) 0.3521(5) 0.044(2) Uani 1 1 d . . .
H63A H 0.4448 1.1147 0.3685 0.053 Uiso 1 1 calc R . .
C64 C 0.4549(3) 1.1798(3) 0.4027(5) 0.054(3) Uani 1 1 d . . .
H64A H 0.4613 1.1733 0.4545 0.064 Uiso 1 1 calc R . .
C65 C 0.4549(4) 1.2226(3) 0.3775(6) 0.059(3) Uani 1 1 d . . .
H65A H 0.4612 1.2467 0.4115 0.071 Uiso 1 1 calc R . .
C66 C 0.4461(4) 1.2312(3) 0.3047(6) 0.058(3) Uani 1 1 d . . .
H66A H 0.4465 1.2618 0.2886 0.070 Uiso 1 1 calc R . .
C67 C 0.3409(3) 0.9733(3) 0.0872(5) 0.056(3) Uani 1 1 d . . .
H67A H 0.3333 0.9495 0.0509 0.083 Uiso 1 1 calc R . .
H67B H 0.3211 0.9993 0.0793 0.083 Uiso 1 1 calc R . .
H67C H 0.3371 0.9620 0.1391 0.083 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.0252(7) 0.0272(7) 0.0168(6) -0.0049(5) -0.0004(5) -0.0066(5)
Mn2 0.0281(7) 0.0257(7) 0.0181(6) -0.0012(5) 0.0000(5) -0.0070(5)
Mn3 0.0240(7) 0.0233(7) 0.0158(6) -0.0029(5) 0.0000(5) -0.0042(5)
Mn4 0.0222(7) 0.0297(7) 0.0165(6) -0.0030(5) -0.0001(5) -0.0075(5)
Mn5 0.0212(7) 0.0232(7) 0.0159(6) -0.0043(5) 0.0004(5) -0.0068(5)
Mn6 0.0354(8) 0.0386(8) 0.0297(8) -0.0037(6) 0.0013(6) -0.0026(6)
N1 0.024(4) 0.032(4) 0.015(4) 0.002(3) 0.005(3) -0.003(3)
N2 0.032(5) 0.048(5) 0.063(5) -0.004(4) -0.004(4) -0.008(4)
N3 0.035(4) 0.033(4) 0.021(4) -0.002(3) 0.004(3) -0.010(3)
N4 0.039(4) 0.029(4) 0.016(4) 0.001(3) -0.002(3) -0.009(3)
N5 0.021(4) 0.028(4) 0.026(4) -0.002(3) 0.007(3) -0.006(3)
N6 0.039(5) 0.083(6) 0.048(5) -0.021(5) -0.018(4) 0.004(4)
N7 0.031(4) 0.037(4) 0.019(4) -0.001(3) -0.001(3) -0.014(4)
N8 0.024(4) 0.063(5) 0.052(5) 0.005(4) 0.002(4) 0.013(4)
N9 0.024(4) 0.035(4) 0.013(3) -0.005(3) -0.004(3) -0.003(3)
N10 0.033(4) 0.026(4) 0.015(3) -0.001(3) 0.005(3) -0.005(3)
N11 0.042(5) 0.030(4) 0.040(4) 0.004(4) -0.010(4) 0.001(3)
N12 0.040(4) 0.022(4) 0.030(4) 0.001(3) -0.001(3) 0.000(3)
N13 0.030(4) 0.032(4) 0.017(4) -0.001(3) 0.003(3) -0.008(3)
N14 0.082(6) 0.038(5) 0.043(5) 0.001(4) -0.019(4) -0.018(4)
N15 0.029(4) 0.031(4) 0.022(4) 0.003(3) -0.001(3) -0.010(3)
N16 0.044(5) 0.048(5) 0.030(4) -0.001(4) -0.002(4) 0.003(4)
N17 0.068(6) 0.037(5) 0.039(5) -0.004(4) 0.001(4) 0.001(4)
N18 0.041(5) 0.032(4) 0.037(4) 0.001(3) 0.007(4) -0.007(4)
Cl2 0.055(3) 0.077(3) 0.073(3) 0.000 0.000 -0.029(2)
Cl1 0.0441(15) 0.0735(19) 0.0524(16) 0.0021(14) 0.0043(12) -0.0008(14)
O18 0.153(10) 0.246(14) 0.184(11) -0.167(11) 0.093(9) -0.138(10)
O17 0.066(5) 0.080(6) 0.115(7) -0.018(5) 0.023(5) -0.004(4)
O1 0.029(3) 0.034(3) 0.017(3) -0.002(2) 0.000(2) -0.010(2)
O2 0.025(3) 0.024(3) 0.037(3) -0.014(2) -0.004(2) -0.004(2)
O3 0.024(3) 0.035(3) 0.022(3) -0.005(2) -0.003(2) -0.009(2)
O4 0.025(3) 0.031(3) 0.026(3) -0.003(2) -0.003(2) -0.003(3)
O5 0.020(3) 0.026(3) 0.015(3) -0.006(2) -0.002(2) -0.005(2)
O6 0.019(3) 0.024(3) 0.018(3) -0.004(2) -0.001(2) -0.006(2)
O7 0.021(3) 0.036(3) 0.017(3) -0.006(2) 0.001(2) -0.013(2)
O8 0.041(3) 0.025(3) 0.021(3) -0.002(2) -0.003(2) 0.002(3)
O9 0.025(3) 0.027(3) 0.016(3) -0.006(2) -0.003(2) -0.008(2)
O10 0.032(3) 0.034(3) 0.021(3) -0.001(2) -0.005(3) 0.003(3)
O11 0.038(4) 0.050(4) 0.045(4) -0.010(3) 0.003(3) -0.006(3)
O12 0.034(3) 0.028(3) 0.018(3) -0.006(2) -0.008(2) -0.003(2)
O16 0.047(4) 0.057(4) 0.064(5) 0.006(3) 0.008(3) 0.014(3)
O15 0.100(6) 0.071(5) 0.087(6) -0.033(5) -0.015(5) -0.014(5)
O14 0.037(4) 0.115(7) 0.114(7) 0.017(5) 0.026(4) 0.002(4)
O13 0.078(5) 0.094(6) 0.041(4) 0.021(4) -0.007(4) -0.016(4)
C1 0.027(5) 0.026(4) 0.021(4) -0.002(3) -0.006(4) 0.003(4)
C2 0.041(6) 0.032(5) 0.021(5) 0.002(4) 0.002(4) -0.010(4)
C3 0.039(5) 0.027(5) 0.039(5) 0.000(4) -0.004(4) -0.013(4)
C4 0.072(8) 0.037(6) 0.032(5) -0.001(4) -0.010(5) -0.024(5)
C5 0.059(8) 0.057(7) 0.057(7) 0.012(6) -0.019(6) -0.037(6)
C6 0.039(6) 0.046(6) 0.082(8) -0.003(6) -0.015(6) -0.009(5)
C7 0.022(4) 0.021(4) 0.030(5) 0.001(4) 0.005(4) -0.004(4)
C8 0.029(5) 0.024(5) 0.049(6) 0.000(4) 0.001(4) -0.005(4)
C9 0.029(5) 0.042(5) 0.033(5) 0.008(4) 0.014(4) -0.001(4)
C10 0.036(5) 0.041(5) 0.030(5) 0.003(4) 0.007(4) -0.007(4)
C11 0.044(6) 0.037(5) 0.025(5) -0.008(4) 0.000(4) -0.005(4)
C12 0.034(5) 0.021(4) 0.029(5) 0.011(4) 0.007(4) -0.005(4)
C13 0.045(6) 0.046(6) 0.016(5) 0.000(4) 0.015(4) 0.002(5)
C14 0.044(6) 0.047(6) 0.024(5) -0.008(4) -0.001(4) 0.001(5)
C15 0.034(5) 0.047(5) 0.025(5) -0.008(4) -0.006(4) -0.020(4)
C16 0.037(5) 0.031(5) 0.021(5) -0.006(4) -0.002(4) 0.000(4)
C17 0.024(5) 0.048(5) 0.015(5) -0.015(4) 0.001(4) -0.012(4)
C18 0.041(6) 0.081(8) 0.029(6) -0.013(5) 0.008(5) -0.013(6)
C19 0.096(10) 0.106(10) 0.052(7) -0.015(7) 0.004(7) -0.055(8)
C20 0.063(8) 0.208(17) 0.059(9) -0.017(10) -0.017(7) -0.065(10)
C21 0.064(9) 0.215(17) 0.039(8) -0.046(9) -0.008(7) -0.031(10)
C22 0.066(8) 0.122(11) 0.054(7) -0.014(7) -0.015(7) -0.005(8)
C23 0.027(5) 0.045(6) 0.035(5) -0.002(4) -0.009(4) -0.015(4)
C24 0.061(7) 0.046(6) 0.064(7) 0.010(5) -0.005(6) -0.019(6)
C25 0.047(7) 0.063(8) 0.088(8) 0.013(6) -0.022(6) -0.037(6)
C26 0.032(6) 0.060(7) 0.060(7) 0.019(5) -0.017(5) -0.006(5)
C27 0.029(5) 0.043(6) 0.020(4) 0.000(4) 0.002(4) -0.009(4)
C28 0.022(5) 0.047(6) 0.015(4) 0.006(4) -0.006(3) 0.003(4)
C29 0.024(5) 0.050(6) 0.019(4) 0.006(4) -0.006(4) -0.003(4)
C30 0.043(6) 0.041(6) 0.028(5) -0.006(4) -0.002(4) 0.006(5)
C31 0.062(7) 0.044(6) 0.045(6) 0.007(5) -0.015(5) 0.002(5)
C32 0.033(6) 0.089(9) 0.070(8) -0.002(7) -0.005(5) 0.029(6)
C33 0.045(6) 0.065(8) 0.063(7) 0.006(6) 0.002(5) 0.011(6)
C34 0.022(4) 0.027(5) 0.023(4) 0.002(4) 0.004(4) 0.003(4)
C35 0.033(5) 0.029(5) 0.027(5) -0.003(4) 0.003(4) 0.004(4)
C36 0.030(5) 0.034(5) 0.052(6) -0.001(4) 0.004(5) 0.004(4)
C37 0.026(6) 0.059(7) 0.087(8) -0.010(6) -0.007(6) -0.005(5)
C38 0.045(7) 0.057(7) 0.109(10) 0.000(7) -0.047(6) 0.002(6)
C39 0.058(7) 0.048(7) 0.084(8) 0.001(6) -0.043(6) 0.006(6)
C40 0.037(5) 0.034(5) 0.018(4) 0.005(4) 0.004(4) 0.002(4)
C41 0.055(6) 0.034(5) 0.029(5) 0.001(4) -0.005(4) 0.010(5)
C42 0.077(7) 0.029(6) 0.032(5) 0.001(4) -0.006(5) 0.017(5)
C43 0.088(8) 0.026(5) 0.033(5) -0.007(4) -0.008(5) 0.001(5)
C44 0.059(6) 0.028(5) 0.039(5) 0.001(4) -0.010(5) -0.002(5)
C45 0.040(5) 0.014(4) 0.021(4) -0.005(3) 0.002(4) -0.012(4)
C46 0.039(5) 0.026(5) 0.025(5) 0.000(4) -0.004(4) -0.003(4)
C47 0.058(6) 0.037(5) 0.033(5) 0.004(4) -0.005(5) -0.008(5)
C48 0.077(8) 0.067(8) 0.029(6) -0.023(5) -0.012(5) -0.010(6)
C49 0.101(9) 0.026(6) 0.058(7) -0.017(5) -0.015(6) -0.022(6)
C50 0.110(10) 0.037(6) 0.058(8) -0.008(5) -0.018(7) -0.029(6)
C51 0.035(5) 0.031(5) 0.015(4) 0.000(4) 0.002(4) -0.007(4)
C52 0.055(6) 0.029(5) 0.031(5) -0.005(4) -0.013(5) 0.004(5)
C53 0.053(6) 0.026(5) 0.048(6) 0.000(4) 0.000(5) 0.000(4)
C54 0.044(6) 0.042(6) 0.034(5) 0.007(4) -0.001(4) 0.000(5)
C55 0.043(6) 0.031(5) 0.028(5) 0.003(4) -0.006(4) -0.010(4)
C56 0.050(6) 0.057(7) 0.038(6) -0.001(5) -0.013(5) 0.000(5)
C57 0.044(6) 0.063(7) 0.059(7) -0.007(6) -0.011(5) 0.008(6)
C58 0.060(8) 0.067(8) 0.083(8) -0.003(7) -0.020(6) 0.019(6)
C59 0.067(7) 0.046(6) 0.059(7) -0.018(5) -0.015(6) 0.015(6)
C60 0.040(6) 0.041(6) 0.036(5) -0.010(4) -0.004(4) 0.003(5)
C61 0.039(5) 0.026(5) 0.037(5) 0.000(4) 0.000(4) 0.001(4)
C62 0.047(6) 0.039(6) 0.037(6) -0.001(5) 0.005(4) 0.003(5)
C63 0.070(7) 0.030(5) 0.031(5) -0.007(4) 0.003(5) 0.004(5)
C64 0.076(7) 0.040(6) 0.044(6) -0.013(5) -0.003(5) 0.005(5)
C65 0.089(8) 0.037(7) 0.050(7) -0.013(5) -0.007(6) 0.005(6)
C66 0.099(9) 0.027(6) 0.049(7) -0.015(5) 0.001(6) -0.004(5)
C67 0.033(6) 0.077(7) 0.057(7) -0.001(5) 0.008(5) -0.005(5)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O9 1.846(4) . ?
Mn1 O1 1.943(5) . ?
Mn1 O5 1.947(5) 5_675 ?
Mn1 N13 2.107(6) . ?
Mn1 O7 2.169(5) 5_675 ?
Mn1 N15 2.234(6) . ?
Mn1 Mn5 2.8320(15) . ?
Mn1 Mn5 3.0955(16) 5_675 ?
Mn2 O9 2.027(5) . ?
Mn2 N10 2.209(6) . ?
Mn2 N3 2.226(6) . ?
Mn2 O2 2.232(5) . ?
Mn2 N1 2.234(6) . ?
Mn2 N12 2.360(6) . ?
Mn3 O8 1.884(5) . ?
Mn3 O10 1.893(5) . ?
Mn3 O2 1.983(5) . ?
Mn3 O6 2.068(5) . ?
Mn3 N5 2.141(6) . ?
Mn3 N4 2.238(6) . ?
Mn4 O6 1.807(4) . ?
Mn4 O7 1.839(5) . ?
Mn4 O12 1.890(5) . ?
Mn4 O3 1.958(5) . ?
Mn4 N9 2.005(6) . ?
Mn4 N7 2.066(6) . ?
Mn4 Mn5 2.7418(15) . ?
Mn5 O9 1.849(5) . ?
Mn5 O6 1.912(4) . ?
Mn5 O5 1.936(4) 5_675 ?
Mn5 O7 1.942(5) . ?
Mn5 O5 2.300(5) . ?
Mn5 O4 2.320(5) . ?
Mn5 Mn1 3.0956(16) 5_675 ?
Mn5 Mn5 3.148(2) 5_675 ?
Mn6 O5 2.077(5) . ?
Mn6 O11 2.135(6) . ?
Mn6 N18 2.200(7) . ?
Mn6 N16 2.253(7) . ?
Mn6 O2 2.286(5) . ?
N1 C1 1.301(9) . ?
N1 O1 1.352(7) . ?
N2 C6 1.337(11) . ?
N2 C2 1.354(10) . ?
N3 C11 1.334(9) . ?
N3 C7 1.353(9) . ?
N4 C12 1.340(9) . ?
N4 C16 1.355(9) . ?
N5 C17 1.289(9) . ?
N5 O3 1.362(7) . ?
N6 C22 1.312(12) . ?
N6 C18 1.394(12) . ?
N7 C23 1.319(10) . ?
N7 C27 1.357(10) . ?
N8 C33 1.308(11) . ?
N8 C29 1.351(10) . ?
N9 C28 1.291(9) . ?
N9 O4 1.314(7) . ?
N10 C34 1.283(9) . ?
N10 O8 1.366(7) . ?
N11 C35 1.343(10) . ?
N11 C39 1.347(11) . ?
N12 C44 1.338(10) . ?
N12 C40 1.344(10) . ?
N13 C45 1.302(9) . ?
N13 O12 1.341(7) 5_675 ?
N14 C50 1.328(11) . ?
N14 C46 1.339(10) . ?
N15 C55 1.329(10) . ?
N15 C51 1.351(9) . ?
N16 C56 1.336(11) . ?
N16 C60 1.348(10) . ?
N17 C62 1.349(11) . ?
N17 C66 1.351(11) . ?
N18 C61 1.293(10) . ?
N18 O10 1.327(8) . ?
Cl2 O18 1.382(9) 2_565 ?
Cl2 O18 1.382(9) . ?
Cl2 O17 1.420(8) . ?
Cl2 O17 1.420(8) 2_565 ?
Cl1 O14 1.419(7) . ?
Cl1 O16 1.444(6) . ?
Cl1 O13 1.445(7) . ?
Cl1 O15 1.455(7) . ?
O5 Mn5 1.936(4) 5_675 ?
O5 Mn1 1.947(5) 5_675 ?
O7 Mn1 2.169(5) 5_675 ?
O11 C67 1.423(10) . ?
O12 N13 1.341(7) 5_675 ?
C1 C7 1.482(10) . ?
C1 C2 1.492(11) . ?
C2 C3 1.361(11) . ?
C3 C4 1.383(11) . ?
C4 C5 1.386(13) . ?
C5 C6 1.351(14) . ?
C7 C8 1.399(10) . ?
C8 C9 1.403(11) . ?
C9 C10 1.345(11) . ?
C10 C11 1.383(11) . ?
C12 C13 1.375(10) . ?
C13 C14 1.375(11) . ?
C14 C15 1.370(11) . ?
C15 C16 1.400(10) . ?
C16 C17 1.453(10) . ?
C17 C18 1.503(11) . ?
C18 C19 1.332(13) . ?
C19 C20 1.452(15) . ?
C20 C21 1.388(19) . ?
C21 C22 1.418(17) . ?
C23 C24 1.375(12) . ?
C24 C25 1.369(14) . ?
C25 C26 1.376(13) . ?
C26 C27 1.392(11) . ?
C27 C28 1.479(11) . ?
C28 C29 1.486(11) . ?
C29 C30 1.367(11) . ?
C30 C31 1.386(12) . ?
C31 C32 1.385(13) . ?
C32 C33 1.346(14) . ?
C34 C35 1.487(11) . ?
C34 C40 1.496(11) . ?
C35 C36 1.384(11) . ?
C36 C37 1.361(12) . ?
C37 C38 1.385(14) . ?
C38 C39 1.343(13) . ?
C40 C41 1.385(11) . ?
C41 C42 1.375(12) . ?
C42 C43 1.372(12) . ?
C43 C44 1.386(12) . ?
C45 C51 1.467(11) . ?
C45 C46 1.492(10) . ?
C46 C47 1.373(11) . ?
C47 C48 1.391(12) . ?
C48 C49 1.366(13) . ?
C49 C50 1.347(13) . ?
C51 C52 1.373(11) . ?
C52 C53 1.385(11) . ?
C53 C54 1.373(12) . ?
C54 C55 1.388(11) . ?
C56 C57 1.337(12) . ?
C57 C58 1.351(14) . ?
C58 C59 1.412(13) . ?
C59 C60 1.377(12) . ?
C60 C61 1.499(11) . ?
C61 C62 1.474(12) . ?
C62 C63 1.396(12) . ?
C63 C64 1.388(12) . ?
C64 C65 1.346(12) . ?
C65 C66 1.333(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 Mn1 O1 93.2(2) . . ?
O9 Mn1 O5 83.0(2) . 5_675 ?
O1 Mn1 O5 171.7(2) . 5_675 ?
O9 Mn1 N13 172.6(2) . . ?
O1 Mn1 N13 82.0(2) . . ?
O5 Mn1 N13 102.5(2) 5_675 . ?
O9 Mn1 O7 102.3(2) . 5_675 ?
O1 Mn1 O7 87.58(19) . 5_675 ?
O5 Mn1 O7 86.05(18) 5_675 5_675 ?
N13 Mn1 O7 83.2(2) . 5_675 ?
O9 Mn1 N15 101.3(2) . . ?
O1 Mn1 N15 93.5(2) . . ?
O5 Mn1 N15 94.5(2) 5_675 . ?
N13 Mn1 N15 73.6(2) . . ?
O7 Mn1 N15 156.3(2) 5_675 . ?
O9 Mn1 Mn5 40.02(15) . . ?
O1 Mn1 Mn5 132.56(15) . . ?
O5 Mn1 Mn5 43.02(13) 5_675 . ?
N13 Mn1 Mn5 145.40(17) . . ?
O7 Mn1 Mn5 94.63(13) 5_675 . ?
N15 Mn1 Mn5 101.88(16) . . ?
O9 Mn1 Mn5 90.93(15) . 5_675 ?
O1 Mn1 Mn5 125.14(15) . 5_675 ?
O5 Mn1 Mn5 47.90(14) 5_675 5_675 ?
N13 Mn1 Mn5 96.43(18) . 5_675 ?
O7 Mn1 Mn5 38.44(12) 5_675 5_675 ?
N15 Mn1 Mn5 138.95(16) . 5_675 ?
Mn5 Mn1 Mn5 63.98(4) . 5_675 ?
O9 Mn2 N10 100.3(2) . . ?
O9 Mn2 N3 149.4(2) . . ?
N10 Mn2 N3 110.3(2) . . ?
O9 Mn2 O2 89.43(19) . . ?
N10 Mn2 O2 83.7(2) . . ?
N3 Mn2 O2 94.0(2) . . ?
O9 Mn2 N1 80.3(2) . . ?
N10 Mn2 N1 154.0(2) . . ?
N3 Mn2 N1 72.2(2) . . ?
O2 Mn2 N1 122.3(2) . . ?
O9 Mn2 N12 99.4(2) . . ?
N10 Mn2 N12 69.3(2) . . ?
N3 Mn2 N12 91.4(2) . . ?
O2 Mn2 N12 152.6(2) . . ?
N1 Mn2 N12 84.9(2) . . ?
O8 Mn3 O10 165.6(2) . . ?
O8 Mn3 O2 94.6(2) . . ?
O10 Mn3 O2 95.3(2) . . ?
O8 Mn3 O6 94.4(2) . . ?
O10 Mn3 O6 96.1(2) . . ?
O2 Mn3 O6 89.10(19) . . ?
O8 Mn3 N5 85.7(2) . . ?
O10 Mn3 N5 86.1(2) . . ?
O2 Mn3 N5 171.2(2) . . ?
O6 Mn3 N5 82.1(2) . . ?
O8 Mn3 N4 83.8(2) . . ?
O10 Mn3 N4 82.6(2) . . ?
O2 Mn3 N4 114.7(2) . . ?
O6 Mn3 N4 156.2(2) . . ?
N5 Mn3 N4 74.1(2) . . ?
O6 Mn4 O7 85.0(2) . . ?
O6 Mn4 O12 100.9(2) . . ?
O7 Mn4 O12 94.6(2) . . ?
O6 Mn4 O3 91.9(2) . . ?
O7 Mn4 O3 175.6(2) . . ?
O12 Mn4 O3 89.0(2) . . ?
O6 Mn4 N9 91.2(2) . . ?
O7 Mn4 N9 84.3(2) . . ?
O12 Mn4 N9 167.7(2) . . ?
O3 Mn4 N9 92.6(2) . . ?
O6 Mn4 N7 164.7(2) . . ?
O7 Mn4 N7 104.0(2) . . ?
O12 Mn4 N7 90.7(2) . . ?
O3 Mn4 N7 78.4(2) . . ?
N9 Mn4 N7 77.7(3) . . ?
O6 Mn4 Mn5 44.01(14) . . ?
O7 Mn4 Mn5 45.01(15) . . ?
O12 Mn4 Mn5 115.22(15) . . ?
O3 Mn4 Mn5 130.98(15) . . ?
N9 Mn4 Mn5 72.41(18) . . ?
N7 Mn4 Mn5 137.96(18) . . ?
O9 Mn5 O6 98.0(2) . . ?
O9 Mn5 O5 83.2(2) . 5_675 ?
O6 Mn5 O5 174.2(2) . 5_675 ?
O9 Mn5 O7 176.2(2) . . ?
O6 Mn5 O7 79.44(19) . . ?
O5 Mn5 O7 99.04(19) 5_675 . ?
O9 Mn5 O5 94.64(19) . . ?
O6 Mn5 O5 89.83(18) . . ?
O5 Mn5 O5 84.38(19) 5_675 . ?
O7 Mn5 O5 82.64(19) . . ?
O9 Mn5 O4 98.0(2) . . ?
O6 Mn5 O4 82.20(18) . . ?
O5 Mn5 O4 103.31(19) 5_675 . ?
O7 Mn5 O4 84.44(19) . . ?
O5 Mn5 O4 165.88(17) . . ?
O9 Mn5 Mn4 136.41(15) . . ?
O6 Mn5 Mn4 41.03(13) . . ?
O5 Mn5 Mn4 139.24(14) 5_675 . ?
O7 Mn5 Mn4 42.04(13) . . ?
O5 Mn5 Mn4 98.39(12) . . ?
O4 Mn5 Mn4 68.01(13) . . ?
O9 Mn5 Mn1 39.92(14) . . ?
O6 Mn5 Mn1 137.44(14) . . ?
O5 Mn5 Mn1 43.33(14) 5_675 . ?
O7 Mn5 Mn1 142.15(14) . . ?
O5 Mn5 Mn1 88.36(11) . . ?
O4 Mn5 Mn1 105.40(13) . . ?
Mn4 Mn5 Mn1 172.89(6) . . ?
O9 Mn5 Mn1 133.47(15) . 5_675 ?
O6 Mn5 Mn1 86.91(14) . 5_675 ?
O5 Mn5 Mn1 88.13(14) 5_675 5_675 ?
O7 Mn5 Mn1 44.01(15) . 5_675 ?
O5 Mn5 Mn1 38.91(11) . 5_675 ?
O4 Mn5 Mn1 128.45(13) . 5_675 ?
Mn4 Mn5 Mn1 70.99(4) . 5_675 ?
Mn1 Mn5 Mn1 116.02(4) . 5_675 ?
O9 Mn5 Mn5 89.23(15) . 5_675 ?
O6 Mn5 Mn5 127.56(15) . 5_675 ?
O5 Mn5 Mn5 46.65(14) 5_675 5_675 ?
O7 Mn5 Mn5 90.17(15) . 5_675 ?
O5 Mn5 Mn5 37.74(11) . 5_675 ?
O4 Mn5 Mn5 148.23(13) . 5_675 ?
Mn4 Mn5 Mn5 124.92(6) . 5_675 ?
Mn1 Mn5 Mn5 62.08(4) . 5_675 ?
Mn1 Mn5 Mn5 53.94(4) 5_675 5_675 ?
O5 Mn6 O11 97.4(2) . . ?
O5 Mn6 N18 110.7(2) . . ?
O11 Mn6 N18 150.7(2) . . ?
O5 Mn6 N16 105.6(2) . . ?
O11 Mn6 N16 93.3(2) . . ?
N18 Mn6 N16 72.0(3) . . ?
O5 Mn6 O2 118.85(19) . . ?
O11 Mn6 O2 95.4(2) . . ?
N18 Mn6 O2 78.3(2) . . ?
N16 Mn6 O2 132.9(2) . . ?
C1 N1 O1 118.0(6) . . ?
C1 N1 Mn2 120.0(5) . . ?
O1 N1 Mn2 121.8(4) . . ?
C6 N2 C2 117.9(8) . . ?
C11 N3 C7 120.0(7) . . ?
C11 N3 Mn2 122.5(5) . . ?
C7 N3 Mn2 116.2(5) . . ?
C12 N4 C16 119.3(7) . . ?
C12 N4 Mn3 126.8(5) . . ?
C16 N4 Mn3 112.5(5) . . ?
C17 N5 O3 119.3(6) . . ?
C17 N5 Mn3 119.2(5) . . ?
O3 N5 Mn3 120.4(4) . . ?
C22 N6 C18 118.4(10) . . ?
C23 N7 C27 120.1(7) . . ?
C23 N7 Mn4 123.5(6) . . ?
C27 N7 Mn4 112.4(5) . . ?
C33 N8 C29 116.8(8) . . ?
C28 N9 O4 123.8(6) . . ?
C28 N9 Mn4 118.9(5) . . ?
O4 N9 Mn4 117.0(4) . . ?
C34 N10 O8 115.7(6) . . ?
C34 N10 Mn2 124.2(5) . . ?
O8 N10 Mn2 120.0(4) . . ?
C35 N11 C39 117.2(8) . . ?
C44 N12 C40 117.3(7) . . ?
C44 N12 Mn2 125.8(6) . . ?
C40 N12 Mn2 116.3(5) . . ?
C45 N13 O12 117.1(6) . 5_675 ?
C45 N13 Mn1 118.4(5) . . ?
O12 N13 Mn1 121.1(4) 5_675 . ?
C50 N14 C46 117.1(8) . . ?
C55 N15 C51 118.9(7) . . ?
C55 N15 Mn1 127.8(5) . . ?
C51 N15 Mn1 113.4(5) . . ?
C56 N16 C60 117.4(8) . . ?
C56 N16 Mn6 125.4(6) . . ?
C60 N16 Mn6 115.7(6) . . ?
C62 N17 C66 116.7(8) . . ?
C61 N18 O10 117.8(7) . . ?
C61 N18 Mn6 121.8(6) . . ?
O10 N18 Mn6 120.4(5) . . ?
O18 Cl2 O18 114.1(14) 2_565 . ?
O18 Cl2 O17 108.4(8) 2_565 . ?
O18 Cl2 O17 108.9(5) . . ?
O18 Cl2 O17 108.9(5) 2_565 2_565 ?
O18 Cl2 O17 108.4(8) . 2_565 ?
O17 Cl2 O17 108.0(8) . 2_565 ?
O14 Cl1 O16 110.2(4) . . ?
O14 Cl1 O13 112.0(5) . . ?
O16 Cl1 O13 107.6(4) . . ?
O14 Cl1 O15 109.2(5) . . ?
O16 Cl1 O15 109.1(5) . . ?
O13 Cl1 O15 108.6(5) . . ?
N1 O1 Mn1 117.7(4) . . ?
Mn3 O2 Mn2 111.7(2) . . ?
Mn3 O2 Mn6 104.3(2) . . ?
Mn2 O2 Mn6 111.8(2) . . ?
N5 O3 Mn4 114.7(4) . . ?
N9 O4 Mn5 100.5(4) . . ?
Mn5 O5 Mn1 93.7(2) 5_675 5_675 ?
Mn5 O5 Mn6 127.6(2) 5_675 . ?
Mn1 O5 Mn6 133.2(2) 5_675 . ?
Mn5 O5 Mn5 95.62(19) 5_675 . ?
Mn1 O5 Mn5 93.20(18) 5_675 . ?
Mn6 O5 Mn5 102.32(19) . . ?
Mn4 O6 Mn5 95.0(2) . . ?
Mn4 O6 Mn3 121.7(2) . . ?
Mn5 O6 Mn3 143.3(2) . . ?
Mn4 O7 Mn5 93.0(2) . . ?
Mn4 O7 Mn1 115.9(2) . 5_675 ?
Mn5 O7 Mn1 97.5(2) . 5_675 ?
N10 O8 Mn3 119.3(4) . . ?
Mn1 O9 Mn5 100.1(2) . . ?
Mn1 O9 Mn2 125.6(2) . . ?
Mn5 O9 Mn2 134.4(2) . . ?
N18 O10 Mn3 117.3(4) . . ?
C67 O11 Mn6 137.5(5) . . ?
N13 O12 Mn4 118.2(4) 5_675 . ?
N1 C1 C7 113.6(6) . . ?
N1 C1 C2 124.4(7) . . ?
C7 C1 C2 122.0(7) . . ?
N2 C2 C3 121.7(8) . . ?
N2 C2 C1 115.1(7) . . ?
C3 C2 C1 123.1(8) . . ?
C2 C3 C4 120.4(9) . . ?
C3 C4 C5 117.0(9) . . ?
C6 C5 C4 120.3(9) . . ?
N2 C6 C5 122.7(9) . . ?
N3 C7 C8 119.8(7) . . ?
N3 C7 C1 117.0(6) . . ?
C8 C7 C1 123.1(7) . . ?
C7 C8 C9 119.1(7) . . ?
C10 C9 C8 119.6(7) . . ?
C9 C10 C11 119.4(8) . . ?
N3 C11 C10 122.2(8) . . ?
N4 C12 C13 122.0(7) . . ?
C14 C13 C12 119.0(8) . . ?
C15 C14 C13 119.7(8) . . ?
C14 C15 C16 119.2(7) . . ?
N4 C16 C15 120.4(7) . . ?
N4 C16 C17 116.6(7) . . ?
C15 C16 C17 122.9(7) . . ?
N5 C17 C16 115.8(7) . . ?
N5 C17 C18 123.1(7) . . ?
C16 C17 C18 120.6(7) . . ?
C19 C18 N6 124.9(10) . . ?
C19 C18 C17 122.5(10) . . ?
N6 C18 C17 112.6(8) . . ?
C18 C19 C20 118.1(12) . . ?
C21 C20 C19 115.9(12) . . ?
C20 C21 C22 122.2(11) . . ?
N6 C22 C21 120.3(12) . . ?
N7 C23 C24 123.3(8) . . ?
C25 C24 C23 116.9(9) . . ?
C24 C25 C26 121.3(9) . . ?
C25 C26 C27 118.7(9) . . ?
N7 C27 C26 119.6(8) . . ?
N7 C27 C28 113.8(7) . . ?
C26 C27 C28 126.5(8) . . ?
N9 C28 C27 113.2(7) . . ?
N9 C28 C29 124.0(7) . . ?
C27 C28 C29 122.7(7) . . ?
N8 C29 C30 123.3(8) . . ?
N8 C29 C28 114.6(7) . . ?
C30 C29 C28 122.1(7) . . ?
C29 C30 C31 118.7(8) . . ?
C32 C31 C30 117.0(9) . . ?
C33 C32 C31 120.2(10) . . ?
N8 C33 C32 123.9(10) . . ?
N10 C34 C35 122.2(7) . . ?
N10 C34 C40 114.9(7) . . ?
C35 C34 C40 122.9(7) . . ?
N11 C35 C36 121.5(8) . . ?
N11 C35 C34 117.1(7) . . ?
C36 C35 C34 121.2(7) . . ?
C37 C36 C35 120.4(9) . . ?
C36 C37 C38 117.7(9) . . ?
C39 C38 C37 119.7(9) . . ?
C38 C39 N11 123.5(10) . . ?
N12 C40 C41 122.8(7) . . ?
N12 C40 C34 114.8(7) . . ?
C41 C40 C34 122.3(7) . . ?
C42 C41 C40 119.3(8) . . ?
C43 C42 C41 118.3(8) . . ?
C42 C43 C44 119.6(8) . . ?
N12 C44 C43 122.6(8) . . ?
N13 C45 C51 115.2(6) . . ?
N13 C45 C46 121.4(7) . . ?
C51 C45 C46 123.5(7) . . ?
N14 C46 C47 123.5(7) . . ?
N14 C46 C45 114.0(7) . . ?
C47 C46 C45 122.4(7) . . ?
C46 C47 C48 116.9(8) . . ?
C49 C48 C47 119.9(9) . . ?
C50 C49 C48 118.4(9) . . ?
N14 C50 C49 124.1(9) . . ?
N15 C51 C52 121.6(7) . . ?
N15 C51 C45 115.2(7) . . ?
C52 C51 C45 123.0(7) . . ?
C51 C52 C53 118.9(8) . . ?
C54 C53 C52 119.8(8) . . ?
C53 C54 C55 118.0(8) . . ?
N15 C55 C54 122.7(8) . . ?
N16 C56 C57 124.7(9) . . ?
C56 C57 C58 118.3(10) . . ?
C57 C58 C59 120.3(10) . . ?
C60 C59 C58 117.1(9) . . ?
N16 C60 C59 122.2(8) . . ?
N16 C60 C61 116.4(7) . . ?
C59 C60 C61 121.4(8) . . ?
N18 C61 C62 124.4(8) . . ?
N18 C61 C60 113.4(7) . . ?
C62 C61 C60 122.1(7) . . ?
N17 C62 C63 121.4(8) . . ?
N17 C62 C61 116.9(8) . . ?
C63 C62 C61 121.7(8) . . ?
C64 C63 C62 118.7(8) . . ?
C65 C64 C63 119.0(9) . . ?
C66 C65 C64 119.9(9) . . ?
C65 C66 N17 124.4(9) . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        22.12
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.099