# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_mc174_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H140 Mn24 Ni2 O84'
_chemical_formula_sum            'C68 H140 Mn24 Ni2 O84'
_chemical_formula_weight         3737.75

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'
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5790(6)
_cell_length_b                   16.5380(5)
_cell_length_c                   20.8160(8)
_cell_angle_alpha                104.530(3)
_cell_angle_beta                 105.960(4)
_cell_angle_gamma                102.440(2)
_cell_volume                     3532.5(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13364
_cell_measurement_theta_min      3.0470
_cell_measurement_theta_max      28.8240

_exptl_crystal_description       Cuboid
_exptl_crystal_colour            Brown
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1876
_exptl_absorpt_coefficient_mu    2.413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81790
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25598
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         25.00
_reflns_number_total             12422
_reflns_number_gt                9636
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD'
_computing_cell_refinement       'CrysAlis RED'
_computing_data_reduction        'CrysAlis RED'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
 DIAMOND (Brandenburg, 2006)
 MERCURY (Bruno et al. 2002)
;

_computing_publication_material  'WINGX (Farrugia, 1999)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.1024P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12422
_refine_ls_number_parameters     803
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1746
_refine_ls_wR_factor_gt          0.1607
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.088
_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
Ni1 Ni 0.44878(6) 0.27170(4) 0.80529(3) 0.02140(17) Uani 1 1 d . . .
Mn1 Mn 0.28181(7) -0.08786(4) 0.83001(3) 0.01921(18) Uani 1 1 d . . .
Mn2 Mn 0.07800(7) -0.28368(4) 0.77543(4) 0.02068(19) Uani 1 1 d . . .
Mn3 Mn -0.09508(8) -0.35705(4) 0.60521(4) 0.02202(19) Uani 1 1 d . . .
Mn4 Mn -0.18021(8) -0.34750(4) 0.46118(4) 0.02149(19) Uani 1 1 d . . .
Mn5 Mn 0.37069(7) 0.28594(4) 0.65361(4) 0.01944(18) Uani 1 1 d . . .
Mn6 Mn 0.42051(7) 0.06953(4) 0.80654(3) 0.01946(18) Uani 1 1 d . . .
Mn7 Mn -0.03590(7) -0.16397(4) 0.73219(3) 0.01809(18) Uani 1 1 d . . .
Mn8 Mn 0.10770(7) -0.01366(4) 0.70988(3) 0.01581(17) Uani 1 1 d . . .
Mn9 Mn -0.09916(7) -0.15552(4) 0.59699(3) 0.01664(18) Uani 1 1 d . . .
Mn10 Mn 0.16953(7) 0.14259(4) 0.54527(3) 0.01594(18) Uani 1 1 d . . .
Mn11 Mn 0.03360(6) -0.00735(4) 0.56912(3) 0.01500(18) Uani 1 1 d . . .
Mn12 Mn 0.23562(7) 0.12944(4) 0.68717(3) 0.01637(18) Uani 1 1 d . . .
O1 O 0.2563(3) -0.0186(2) 0.77105(15) 0.0183(7) Uani 1 1 d . . .
O2 O 0.1168(3) -0.16068(19) 0.80100(15) 0.0199(7) Uani 1 1 d . . .
O3 O -0.0562(3) -0.2849(2) 0.69921(16) 0.0203(7) Uani 1 1 d . . .
O4 O 0.0490(3) -0.14153(19) 0.66973(15) 0.0161(7) Uani 1 1 d . . .
O5 O -0.1743(3) -0.1674(2) 0.66219(16) 0.0198(7) Uani 1 1 d . . .
O6 O -0.0451(3) -0.02866(19) 0.63403(15) 0.0150(7) Uani 1 1 d . . .
O7 O -0.1314(3) -0.27648(19) 0.55710(15) 0.0183(7) Uani 1 1 d . . .
O8 O -0.0190(3) -0.13013(19) 0.52954(15) 0.0159(7) Uani 1 1 d . . .
O9 O 0.1161(3) 0.01732(19) 0.50460(15) 0.0152(7) Uani 1 1 d . . .
O10 O -0.2125(3) -0.26493(19) 0.41647(15) 0.0184(7) Uani 1 1 d . . .
O11 O 0.0861(3) 0.11842(19) 0.60802(15) 0.0170(7) Uani 1 1 d . . .
O12 O 0.3152(3) 0.15388(19) 0.61759(15) 0.0152(7) Uani 1 1 d . . .
O13 O 0.1855(3) 0.00574(19) 0.64347(15) 0.0163(7) Uani 1 1 d . . .
O14 O 0.1427(3) 0.1037(2) 0.74095(15) 0.0177(7) Uani 1 1 d . . .
O15 O 0.3868(3) 0.13957(19) 0.75197(15) 0.0189(7) Uani 1 1 d . . .
O16 O 0.4516(3) -0.0145(2) 0.85554(16) 0.0214(7) Uani 1 1 d . . .
O17 O 0.2689(3) 0.0004(2) 0.92258(16) 0.0258(8) Uani 1 1 d . . .
O18 O -0.3005(4) -0.4052(2) 0.59291(18) 0.0321(9) Uani 1 1 d . . .
O19 O -0.1466(4) -0.4294(2) 0.50903(17) 0.0303(9) Uani 1 1 d D . .
O20 O 0.5132(3) 0.2939(2) 0.72645(16) 0.0223(7) Uani 1 1 d . . .
O21 O 0.4926(4) 0.4077(2) 0.84344(17) 0.0311(9) Uani 1 1 d . . .
O22 O 0.4873(3) -0.0034(2) 0.72504(17) 0.0274(8) Uani 1 1 d . . .
O23 O 0.0163(3) -0.0355(2) 0.77124(15) 0.0192(7) Uani 1 1 d . . .
O24 O -0.2470(3) -0.15788(19) 0.52436(15) 0.0174(7) Uani 1 1 d . . .
O25 O 0.2776(3) 0.2546(2) 0.72672(16) 0.0203(7) Uani 1 1 d . . .
O27 O 0.3508(3) -0.1556(2) 0.88558(17) 0.0276(8) Uani 1 1 d . . .
O28 O 0.2053(3) -0.2833(2) 0.85989(17) 0.0274(8) Uani 1 1 d . . .
O29 O -0.0541(3) -0.2755(2) 0.83673(17) 0.0250(8) Uani 1 1 d . . .
O30 O -0.1293(3) -0.1779(2) 0.79571(16) 0.0237(8) Uani 1 1 d . . .
O31 O 0.0290(4) -0.4110(2) 0.75135(17) 0.0272(8) Uani 1 1 d . . .
O32 O -0.0769(4) -0.4587(2) 0.63507(17) 0.0324(9) Uani 1 1 d . . .
O33 O 0.2148(4) -0.2704(2) 0.72417(17) 0.0307(8) Uani 1 1 d . . .
O34 O 0.0991(3) -0.3172(2) 0.60923(17) 0.0264(8) Uani 1 1 d . . .
O35 O 0.3789(4) 0.3910(2) 0.53759(17) 0.0270(8) Uani 1 1 d . . .
O36 O 0.4772(3) 0.3123(2) 0.59426(17) 0.0263(8) Uani 1 1 d . . .
O37 O -0.2209(4) -0.4376(2) 0.37114(17) 0.0294(8) Uani 1 1 d . . .
O38 O 0.3872(4) 0.4153(2) 0.70030(17) 0.0298(8) Uani 1 1 d . . .
O39 O 0.6220(4) 0.2813(2) 0.86704(17) 0.0306(8) Uani 1 1 d . . .
O40 O 0.5988(3) 0.1395(2) 0.85667(17) 0.0296(8) Uani 1 1 d . . .
O41 O 0.3621(3) 0.2677(2) 0.87596(16) 0.0243(8) Uani 1 1 d . . .
O42 O 0.3597(3) 0.1386(2) 0.89236(16) 0.0246(8) Uani 1 1 d . . .
O43 O 0.0236(4) -0.3169(2) 0.46997(17) 0.0296(8) Uani 1 1 d . . .
C1 C 0.5512(5) 0.0047(3) 0.9212(2) 0.0278(12) Uani 1 1 d . . .
H1A H 0.6272 0.0424 0.9215 0.042 Uiso 1 1 calc R . .
H1B H 0.5649 -0.0490 0.9263 0.042 Uiso 1 1 calc R . .
H1C H 0.5281 0.0334 0.9597 0.042 Uiso 1 1 calc R . .
C2 C 0.1583(5) -0.0139(3) 0.9424(3) 0.0308(12) Uani 1 1 d . . .
H2A H 0.1722 0.0324 0.9848 0.046 Uiso 1 1 calc R . .
H2B H 0.1416 -0.0691 0.9507 0.046 Uiso 1 1 calc R . .
H2C H 0.0874 -0.0147 0.9049 0.046 Uiso 1 1 calc R . .
C3 C -0.3557(7) -0.3634(4) 0.6409(3) 0.0506(17) Uani 1 1 d . . .
H3A H -0.4439 -0.3948 0.6254 0.076 Uiso 1 1 calc R . .
H3B H -0.3457 -0.3040 0.6417 0.076 Uiso 1 1 calc R . .
H3C H -0.3143 -0.3637 0.6876 0.076 Uiso 1 1 calc R . .
C4 C -0.1635(8) -0.5179(3) 0.4771(3) 0.052(2) Uani 1 1 d D . .
H4A H -0.1089 -0.5380 0.5090 0.078 Uiso 1 1 calc R . .
H4B H -0.1435 -0.5255 0.4346 0.078 Uiso 1 1 calc R . .
H4C H -0.2496 -0.5511 0.4656 0.078 Uiso 1 1 calc R . .
C5 C 0.6058(6) 0.2556(4) 0.7130(3) 0.0343(13) Uani 1 1 d . . .
H5A H 0.6717 0.2669 0.7569 0.051 Uiso 1 1 calc R . .
H5B H 0.6407 0.2805 0.6829 0.051 Uiso 1 1 calc R . .
H5C H 0.5680 0.1934 0.6900 0.051 Uiso 1 1 calc R . .
C6 C 0.5296(8) 0.4572(4) 0.9158(3) 0.057(2) Uani 1 1 d . . .
H6A H 0.5443 0.5183 0.9210 0.086 Uiso 1 1 calc R . .
H6B H 0.6057 0.4486 0.9420 0.086 Uiso 1 1 calc R . .
H6C H 0.4641 0.4384 0.9336 0.086 Uiso 1 1 calc R . .
C7 C 0.6148(6) -0.0070(4) 0.7422(3) 0.0401(14) Uani 1 1 d . . .
H7A H 0.6253 -0.0409 0.7006 0.060 Uiso 1 1 calc R . .
H7B H 0.6320 -0.0340 0.7781 0.060 Uiso 1 1 calc R . .
H7C H 0.6722 0.0514 0.7593 0.060 Uiso 1 1 calc R . .
C8 C -0.0764(6) 0.0088(3) 0.7779(3) 0.0324(12) Uani 1 1 d . . .
H8A H -0.1141 -0.0081 0.8101 0.049 Uiso 1 1 calc R . .
H8B H -0.1404 -0.0070 0.7324 0.049 Uiso 1 1 calc R . .
H8C H -0.0363 0.0711 0.7956 0.049 Uiso 1 1 calc R . .
C9 C -0.3318(5) -0.1110(3) 0.5413(3) 0.0274(11) Uani 1 1 d . . .
H9A H -0.3593 -0.1280 0.5768 0.041 Uiso 1 1 calc R . .
H9B H -0.4035 -0.1246 0.4995 0.041 Uiso 1 1 calc R . .
H9C H -0.2890 -0.0491 0.5589 0.041 Uiso 1 1 calc R . .
C10 C 0.1842(5) 0.2935(3) 0.7431(2) 0.0243(11) Uani 1 1 d . . .
H10A H 0.2202 0.3562 0.7623 0.036 Uiso 1 1 calc R . .
H10B H 0.1575 0.2721 0.7771 0.036 Uiso 1 1 calc R . .
H10C H 0.1129 0.2782 0.7007 0.036 Uiso 1 1 calc R . .
C11 C 0.3107(5) -0.2282(3) 0.8950(2) 0.0250(11) Uani 1 1 d . . .
C12 C 0.4001(5) -0.2475(3) 0.9526(3) 0.0343(13) Uani 1 1 d . . .
H12A H 0.4841 -0.2291 0.9507 0.041 Uiso 1 1 calc R . .
H12B H 0.4019 -0.2118 0.9979 0.041 Uiso 1 1 calc R . .
C13 C 0.3711(9) -0.3397(4) 0.9504(4) 0.067(2) Uani 1 1 d . . .
H13A H 0.4334 -0.3448 0.9892 0.101 Uiso 1 1 calc R . .
H13B H 0.3719 -0.3758 0.9066 0.101 Uiso 1 1 calc R . .
H13C H 0.2893 -0.3585 0.9538 0.101 Uiso 1 1 calc R . .
C14 C -0.1228(5) -0.2270(3) 0.8336(2) 0.0230(11) Uani 1 1 d . . .
C15 C -0.2070(6) -0.2257(4) 0.8781(3) 0.0410(14) Uani 1 1 d . . .
H15A H -0.2565 -0.2856 0.8683 0.049 Uiso 1 1 calc R . .
H15B H -0.1537 -0.2033 0.9277 0.049 Uiso 1 1 calc R . .
C16 C -0.2952(6) -0.1721(4) 0.8668(3) 0.0429(15) Uani 1 1 d . . .
H16A H -0.3437 -0.1747 0.8973 0.064 Uiso 1 1 calc R . .
H16B H -0.3509 -0.1950 0.8183 0.064 Uiso 1 1 calc R . .
H16C H -0.2474 -0.1122 0.8773 0.064 Uiso 1 1 calc R . .
C17 C -0.0297(5) -0.4701(3) 0.6923(2) 0.0250(11) Uani 1 1 d . . .
C18 C -0.0429(6) -0.5638(3) 0.6899(3) 0.0334(13) Uani 1 1 d . . .
H18A H -0.1293 -0.5992 0.6618 0.040 Uiso 1 1 calc R . .
H18B H 0.0107 -0.5852 0.6657 0.040 Uiso 1 1 calc R . .
C19 C -0.0101(7) -0.5779(4) 0.7605(3) 0.0447(15) Uani 1 1 d . . .
H19A H -0.0212 -0.6391 0.7535 0.067 Uiso 1 1 calc R . .
H19B H -0.0643 -0.5589 0.7845 0.067 Uiso 1 1 calc R . .
H19C H 0.0761 -0.5447 0.7885 0.067 Uiso 1 1 calc R . .
C20 C 0.1990(5) -0.2724(3) 0.6611(3) 0.0278(12) Uani 1 1 d . . .
C21 C 0.3053(6) -0.2179(4) 0.6478(3) 0.0415(14) Uani 1 1 d . . .
H21A H 0.2869 -0.2333 0.5971 0.050 Uiso 1 1 calc R . .
H21B H 0.3111 -0.1566 0.6660 0.050 Uiso 1 1 calc R . .
C22 C 0.4268(9) -0.2293(7) 0.6804(6) 0.100(3) Uani 1 1 d . . .
H22A H 0.4910 -0.1931 0.6699 0.150 Uiso 1 1 calc R . .
H22B H 0.4224 -0.2897 0.6619 0.150 Uiso 1 1 calc R . .
H22C H 0.4469 -0.2128 0.7307 0.150 Uiso 1 1 calc R . .
C23 C 0.4671(6) 0.3573(3) 0.5537(3) 0.0306(12) Uani 1 1 d . . .
C24 C 0.5761(6) 0.3761(4) 0.5265(4) 0.0480(16) Uani 1 1 d . . .
H24A H 0.5436 0.3797 0.4795 0.058 Uiso 1 1 calc R . .
H24B H 0.6356 0.4329 0.5570 0.058 Uiso 1 1 calc R . .
C25 C 0.6443(8) 0.3103(5) 0.5233(4) 0.066(2) Uani 1 1 d . . .
H25A H 0.7111 0.3268 0.5057 0.100 Uiso 1 1 calc R . .
H25B H 0.5870 0.2540 0.4922 0.100 Uiso 1 1 calc R . .
H25C H 0.6792 0.3073 0.5698 0.100 Uiso 1 1 calc R . .
C26 C -0.3129(5) -0.4597(3) 0.3126(3) 0.0274(12) Uani 1 1 d . . .
C27 C -0.3283(6) -0.5424(3) 0.2572(3) 0.0397(14) Uani 1 1 d DU . .
H27A H -0.2964 -0.5269 0.2220 0.048 Uiso 1 1 calc R . .
H27B H -0.2758 -0.5735 0.2791 0.048 Uiso 1 1 calc R . .
C28 C -0.4557(7) -0.6022(5) 0.2209(5) 0.082(3) Uani 1 1 d DU . .
H28A H -0.4546 -0.6532 0.1871 0.123 Uiso 1 1 calc R . .
H28B H -0.5084 -0.5735 0.1970 0.123 Uiso 1 1 calc R . .
H28C H -0.4884 -0.6193 0.2548 0.123 Uiso 1 1 calc R . .
C29 C 0.6637(5) 0.2196(4) 0.8730(3) 0.0341(13) Uani 1 1 d . . .
C30 C 0.8056(6) 0.2373(5) 0.9011(4) 0.068(2) Uani 1 1 d . . .
H30A H 0.8347 0.2300 0.8612 0.081 Uiso 1 1 calc R . .
H30B H 0.8438 0.2982 0.9310 0.081 Uiso 1 1 calc R . .
C31 C 0.8545(7) 0.1823(5) 0.9423(4) 0.070(2) Uani 1 1 d . . .
H31A H 0.9448 0.1995 0.9569 0.105 Uiso 1 1 calc R . .
H31B H 0.8201 0.1216 0.9132 0.105 Uiso 1 1 calc R . .
H31C H 0.8298 0.1904 0.9833 0.105 Uiso 1 1 calc R . .
C32 C 0.3270(5) 0.2084(3) 0.8998(2) 0.0252(11) Uani 1 1 d . . .
C33 C 0.2379(6) 0.2182(4) 0.9391(3) 0.0361(13) Uani 1 1 d . . .
H33A H 0.2742 0.2126 0.9851 0.043 Uiso 1 1 calc R . .
H33B H 0.1602 0.1702 0.9136 0.043 Uiso 1 1 calc R . .
C34 C 0.2059(9) 0.3029(4) 0.9503(4) 0.069(2) Uani 1 1 d . . .
H34A H 0.1491 0.3032 0.9763 0.104 Uiso 1 1 calc R . .
H34B H 0.1666 0.3084 0.9052 0.104 Uiso 1 1 calc R . .
H34C H 0.2817 0.3512 0.9765 0.104 Uiso 1 1 calc R . .


_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
Ni1 O41 2.001(3) . ?
Ni1 O39 2.010(4) . ?
Ni1 O15 2.047(3) . ?
Ni1 O20 2.059(3) . ?
Ni1 O21 2.083(3) . ?
Ni1 O25 2.104(3) . ?
Ni1 Mn12 2.9884(9) . ?
Mn1 O2 1.864(3) . ?
Mn1 O1 1.886(3) . ?
Mn1 O16 1.922(3) . ?
Mn1 O27 1.939(3) . ?
Mn1 O17 2.170(3) . ?
Mn1 Mn6 2.9769(9) . ?
Mn2 O3 1.883(3) . ?
Mn2 O2 1.885(3) . ?
Mn2 O31 1.950(3) . ?
Mn2 O28 1.957(3) . ?
Mn2 O33 2.143(4) . ?
Mn2 O29 2.250(3) . ?
Mn2 Mn7 2.7991(10) . ?
Mn3 O3 1.889(3) . ?
Mn3 O19 1.905(3) . ?
Mn3 O7 1.907(3) . ?
Mn3 O32 1.965(3) . ?
Mn3 O34 2.174(4) . ?
Mn3 O18 2.260(4) . ?
Mn3 Mn4 2.9436(9) . ?
Mn4 O10 1.881(3) . ?
Mn4 O7 1.898(3) . ?
Mn4 O19 1.916(3) . ?
Mn4 O37 1.940(3) . ?
Mn4 O43 2.249(4) . ?
Mn4 O35 2.267(4) 2_556 ?
Mn5 O20 1.863(3) . ?
Mn5 O10 1.899(3) 2_556 ?
Mn5 O12 2.013(3) . ?
Mn5 O36 2.028(3) . ?
Mn5 O38 2.058(4) . ?
Mn5 O25 2.192(3) . ?
Mn5 Mn10 2.8603(10) . ?
Mn5 Mn12 3.0655(9) . ?
Mn6 O15 1.843(3) . ?
Mn6 O1 1.944(3) . ?
Mn6 O16 1.956(3) . ?
Mn6 O40 1.967(4) . ?
Mn6 O42 2.238(3) . ?
Mn6 O22 2.242(3) . ?
Mn7 O5 1.825(3) . ?
Mn7 O3 1.883(3) . ?
Mn7 O4 1.893(3) . ?
Mn7 O2 1.926(3) . ?
Mn7 O30 1.950(3) . ?
Mn7 O23 1.963(3) . ?
Mn7 Mn9 2.7540(9) . ?
Mn7 Mn8 2.8955(9) . ?
Mn8 O14 1.799(3) . ?
Mn8 O1 1.869(3) . ?
Mn8 O13 1.900(3) . ?
Mn8 O23 1.922(3) . ?
Mn8 O6 1.939(3) . ?
Mn8 O4 1.953(3) . ?
Mn8 Mn12 2.7302(9) . ?
Mn8 Mn11 2.8533(8) . ?
Mn8 Mn9 2.9121(9) . ?
Mn9 O5 1.829(3) . ?
Mn9 O7 1.872(3) . ?
Mn9 O4 1.875(3) . ?
Mn9 O24 1.933(3) . ?
Mn9 O6 1.935(3) . ?
Mn9 O8 1.963(3) . ?
Mn9 Mn11 2.8783(9) . ?
Mn9 Mn10 2.9232(9) 2_556 ?
Mn10 O12 1.863(3) . ?
Mn10 O10 1.875(3) 2_556 ?
Mn10 O11 1.894(3) . ?
Mn10 O9 1.916(3) . ?
Mn10 O8 1.923(3) 2_556 ?
Mn10 O24 1.942(3) 2_556 ?
Mn10 Mn11 2.8610(9) 2_556 ?
Mn10 Mn11 2.8703(9) . ?
Mn10 Mn12 2.9170(9) . ?
Mn10 Mn9 2.9232(9) 2_556 ?
Mn11 O8 1.877(3) . ?
Mn11 O6 1.886(3) . ?
Mn11 O9 1.917(3) 2_556 ?
Mn11 O11 1.921(3) . ?
Mn11 O9 1.922(3) . ?
Mn11 O13 1.926(3) . ?
Mn11 Mn11 2.8540(12) 2_556 ?
Mn11 Mn10 2.8610(9) 2_556 ?
Mn11 Mn12 2.8980(9) . ?
Mn12 O14 1.815(3) . ?
Mn12 O15 1.836(3) . ?
Mn12 O13 1.901(3) . ?
Mn12 O25 1.921(3) . ?
Mn12 O11 1.972(3) . ?
Mn12 O12 1.994(3) . ?
O8 Mn10 1.923(3) 2_556 ?
O9 Mn11 1.917(3) 2_556 ?
O10 Mn10 1.875(3) 2_556 ?
O10 Mn5 1.899(3) 2_556 ?
O16 C1 1.434(6) . ?
O17 C2 1.441(6) . ?
O18 C3 1.442(7) . ?
O19 C4 1.392(5) . ?
O20 C5 1.414(6) . ?
O21 C6 1.414(6) . ?
O22 C7 1.438(7) . ?
O23 C8 1.441(6) . ?
O24 C9 1.438(6) . ?
O24 Mn10 1.942(3) 2_556 ?
O25 C10 1.446(6) . ?
O27 C11 1.274(6) . ?
O28 C11 1.245(6) . ?
O29 C14 1.246(6) . ?
O30 C14 1.266(6) . ?
O31 C17 1.257(6) . ?
O32 C17 1.246(6) . ?
O33 C20 1.265(6) . ?
O34 C20 1.264(6) . ?
O35 C23 1.271(7) . ?
O35 Mn4 2.267(4) 2_556 ?
O36 C23 1.257(6) . ?
O37 C26 1.283(6) . ?
O38 C26 1.263(7) 2_556 ?
O39 C29 1.237(7) . ?
O40 C29 1.280(6) . ?
O41 C32 1.249(6) . ?
O42 C32 1.276(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.504(7) . ?
C12 C13 1.475(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.518(7) . ?
C15 C16 1.499(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.511(7) . ?
C18 C19 1.503(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.496(8) . ?
C21 C22 1.458(12) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.524(8) . ?
C24 C25 1.474(10) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 O38 1.263(7) 2_556 ?
C26 C27 1.492(7) . ?
C27 C28 1.452(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.519(9) . ?
C30 C31 1.493(9) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.494(7) . ?
C33 C34 1.503(9) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?

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
O41 Ni1 O39 98.03(15) . . ?
O41 Ni1 O15 96.71(13) . . ?
O39 Ni1 O15 98.80(14) . . ?
O41 Ni1 O20 166.80(14) . . ?
O39 Ni1 O20 92.11(14) . . ?
O15 Ni1 O20 90.03(12) . . ?
O41 Ni1 O21 87.23(13) . . ?
O39 Ni1 O21 89.57(15) . . ?
O15 Ni1 O21 170.12(13) . . ?
O20 Ni1 O21 84.40(13) . . ?
O41 Ni1 O25 90.82(13) . . ?
O39 Ni1 O25 170.60(13) . . ?
O15 Ni1 O25 76.91(13) . . ?
O20 Ni1 O25 79.63(13) . . ?
O21 Ni1 O25 94.03(14) . . ?
O41 Ni1 Mn12 93.66(10) . . ?
O39 Ni1 Mn12 135.66(10) . . ?
O15 Ni1 Mn12 37.18(9) . . ?
O20 Ni1 Mn12 84.85(9) . . ?
O21 Ni1 Mn12 133.77(11) . . ?
O25 Ni1 Mn12 39.77(8) . . ?
O2 Mn1 O1 99.33(14) . . ?
O2 Mn1 O16 177.39(13) . . ?
O1 Mn1 O16 79.27(14) . . ?
O2 Mn1 O27 93.31(14) . . ?
O1 Mn1 O27 164.37(15) . . ?
O16 Mn1 O27 87.73(14) . . ?
O2 Mn1 O17 94.02(13) . . ?
O1 Mn1 O17 97.25(13) . . ?
O16 Mn1 O17 88.35(14) . . ?
O27 Mn1 O17 90.96(14) . . ?
O2 Mn1 Mn6 138.62(10) . . ?
O1 Mn1 Mn6 39.71(10) . . ?
O16 Mn1 Mn6 40.29(9) . . ?
O27 Mn1 Mn6 128.02(11) . . ?
O17 Mn1 Mn6 87.81(9) . . ?
O3 Mn2 O2 84.58(14) . . ?
O3 Mn2 O31 94.53(14) . . ?
O2 Mn2 O31 176.32(15) . . ?
O3 Mn2 O28 174.13(15) . . ?
O2 Mn2 O28 95.71(14) . . ?
O31 Mn2 O28 84.80(14) . . ?
O3 Mn2 O33 95.32(14) . . ?
O2 Mn2 O33 85.86(14) . . ?
O31 Mn2 O33 97.79(15) . . ?
O28 Mn2 O33 90.55(14) . . ?
O3 Mn2 O29 85.58(13) . . ?
O2 Mn2 O29 85.67(13) . . ?
O31 Mn2 O29 90.70(14) . . ?
O28 Mn2 O29 88.59(14) . . ?
O33 Mn2 O29 171.36(13) . . ?
O3 Mn2 Mn7 41.99(9) . . ?
O2 Mn2 Mn7 43.30(11) . . ?
O31 Mn2 Mn7 135.18(11) . . ?
O28 Mn2 Mn7 137.08(10) . . ?
O33 Mn2 Mn7 96.91(10) . . ?
O29 Mn2 Mn7 78.01(9) . . ?
O3 Mn3 O19 175.82(17) . . ?
O3 Mn3 O7 99.33(13) . . ?
O19 Mn3 O7 78.95(13) . . ?
O3 Mn3 O32 92.13(14) . . ?
O19 Mn3 O32 89.37(14) . . ?
O7 Mn3 O32 167.96(14) . . ?
O3 Mn3 O34 93.46(14) . . ?
O19 Mn3 O34 90.35(15) . . ?
O7 Mn3 O34 89.58(14) . . ?
O32 Mn3 O34 93.42(15) . . ?
O3 Mn3 O18 90.74(14) . . ?
O19 Mn3 O18 85.46(15) . . ?
O7 Mn3 O18 89.93(14) . . ?
O32 Mn3 O18 86.23(15) . . ?
O34 Mn3 O18 175.80(13) . . ?
O3 Mn3 Mn4 138.46(10) . . ?
O19 Mn3 Mn4 39.75(10) . . ?
O7 Mn3 Mn4 39.21(9) . . ?
O32 Mn3 Mn4 129.09(10) . . ?
O34 Mn3 Mn4 89.38(9) . . ?
O18 Mn3 Mn4 87.60(9) . . ?
O10 Mn4 O7 99.63(13) . . ?
O10 Mn4 O19 178.52(13) . . ?
O7 Mn4 O19 78.89(13) . . ?
O10 Mn4 O37 91.78(14) . . ?
O7 Mn4 O37 168.54(14) . . ?
O19 Mn4 O37 89.70(14) . . ?
O10 Mn4 O43 94.54(14) . . ?
O7 Mn4 O43 89.94(14) . . ?
O19 Mn4 O43 85.60(15) . . ?
O37 Mn4 O43 88.10(14) . . ?
O10 Mn4 O35 93.91(14) . 2_556 ?
O7 Mn4 O35 87.51(13) . 2_556 ?
O19 Mn4 O35 85.93(15) . 2_556 ?
O37 Mn4 O35 92.79(14) . 2_556 ?
O43 Mn4 O35 171.47(13) . 2_556 ?
O10 Mn4 Mn3 139.04(9) . . ?
O7 Mn4 Mn3 39.42(9) . . ?
O19 Mn4 Mn3 39.49(9) . . ?
O37 Mn4 Mn3 129.16(10) . . ?
O43 Mn4 Mn3 86.55(9) . . ?
O35 Mn4 Mn3 86.32(9) 2_556 . ?
O20 Mn5 O10 171.54(14) . 2_556 ?
O20 Mn5 O12 93.47(14) . . ?
O10 Mn5 O12 80.66(13) 2_556 . ?
O20 Mn5 O36 90.77(14) . . ?
O10 Mn5 O36 96.25(14) 2_556 . ?
O12 Mn5 O36 100.42(13) . . ?
O20 Mn5 O38 90.91(15) . . ?
O10 Mn5 O38 93.22(14) 2_556 . ?
O12 Mn5 O38 164.42(14) . . ?
O36 Mn5 O38 94.46(14) . . ?
O20 Mn5 O25 81.81(13) . . ?
O10 Mn5 O25 91.00(13) 2_556 . ?
O12 Mn5 O25 78.40(12) . . ?
O36 Mn5 O25 172.38(14) . . ?
O38 Mn5 O25 87.46(12) . . ?
O20 Mn5 Mn10 133.91(10) . . ?
O10 Mn5 Mn10 40.41(9) 2_556 . ?
O12 Mn5 Mn10 40.46(9) . . ?
O36 Mn5 Mn10 97.79(10) . . ?
O38 Mn5 Mn10 132.93(11) . . ?
O25 Mn5 Mn10 86.21(9) . . ?
O20 Mn5 Mn12 85.99(10) . . ?
O10 Mn5 Mn12 85.61(9) 2_556 . ?
O12 Mn5 Mn12 39.87(8) . . ?
O36 Mn5 Mn12 139.59(10) . . ?
O38 Mn5 Mn12 125.82(10) . . ?
O25 Mn5 Mn12 38.54(8) . . ?
Mn10 Mn5 Mn12 58.86(2) . . ?
O15 Mn6 O1 100.08(14) . . ?
O15 Mn6 O16 174.21(14) . . ?
O1 Mn6 O16 77.05(14) . . ?
O15 Mn6 O40 94.51(14) . . ?
O1 Mn6 O40 165.37(14) . . ?
O16 Mn6 O40 88.33(14) . . ?
O15 Mn6 O42 95.30(13) . . ?
O1 Mn6 O42 86.59(13) . . ?
O16 Mn6 O42 89.58(13) . . ?
O40 Mn6 O42 93.00(14) . . ?
O15 Mn6 O22 88.02(13) . . ?
O1 Mn6 O22 93.76(13) . . ?
O16 Mn6 O22 87.16(13) . . ?
O40 Mn6 O22 85.79(14) . . ?
O42 Mn6 O22 176.55(12) . . ?
O15 Mn6 Mn1 138.26(11) . . ?
O1 Mn6 Mn1 38.31(9) . . ?
O16 Mn6 Mn1 39.45(10) . . ?
O40 Mn6 Mn1 127.17(10) . . ?
O42 Mn6 Mn1 81.87(8) . . ?
O22 Mn6 Mn1 96.28(9) . . ?
O5 Mn7 O3 95.69(15) . . ?
O5 Mn7 O4 83.74(14) . . ?
O3 Mn7 O4 92.01(13) . . ?
O5 Mn7 O2 175.63(13) . . ?
O3 Mn7 O2 83.48(14) . . ?
O4 Mn7 O2 91.99(14) . . ?
O5 Mn7 O30 93.04(14) . . ?
O3 Mn7 O30 92.61(13) . . ?
O4 Mn7 O30 174.61(14) . . ?
O2 Mn7 O30 91.29(14) . . ?
O5 Mn7 O23 92.29(14) . . ?
O3 Mn7 O23 170.18(15) . . ?
O4 Mn7 O23 83.18(13) . . ?
O2 Mn7 O23 88.12(13) . . ?
O30 Mn7 O23 92.66(13) . . ?
O5 Mn7 Mn9 41.15(10) . . ?
O3 Mn7 Mn9 92.12(9) . . ?
O4 Mn7 Mn9 42.77(10) . . ?
O2 Mn7 Mn9 134.51(9) . . ?
O30 Mn7 Mn9 134.19(11) . . ?
O23 Mn7 Mn9 90.13(9) . . ?
O5 Mn7 Mn2 137.50(10) . . ?
O3 Mn7 Mn2 42.00(10) . . ?
O4 Mn7 Mn2 98.64(10) . . ?
O2 Mn7 Mn2 42.18(9) . . ?
O30 Mn7 Mn2 86.65(10) . . ?
O23 Mn7 Mn2 130.19(10) . . ?
Mn9 Mn7 Mn2 124.40(3) . . ?
O5 Mn7 Mn8 88.76(10) . . ?
O3 Mn7 Mn8 133.05(10) . . ?
O4 Mn7 Mn8 41.95(9) . . ?
O2 Mn7 Mn8 88.68(9) . . ?
O30 Mn7 Mn8 133.91(10) . . ?
O23 Mn7 Mn8 41.27(9) . . ?
Mn9 Mn7 Mn8 62.00(2) . . ?
Mn2 Mn7 Mn8 121.04(3) . . ?
O14 Mn8 O1 96.89(14) . . ?
O14 Mn8 O13 84.89(13) . . ?
O1 Mn8 O13 92.12(14) . . ?
O14 Mn8 O23 95.76(13) . . ?
O1 Mn8 O23 92.27(14) . . ?
O13 Mn8 O23 175.45(14) . . ?
O14 Mn8 O6 92.62(14) . . ?
O1 Mn8 O6 168.97(13) . . ?
O13 Mn8 O6 83.16(13) . . ?
O23 Mn8 O6 92.31(14) . . ?
O14 Mn8 O4 173.04(15) . . ?
O1 Mn8 O4 89.96(13) . . ?
O13 Mn8 O4 96.12(13) . . ?
O23 Mn8 O4 82.69(13) . . ?
O6 Mn8 O4 80.69(13) . . ?
O14 Mn8 Mn12 41.16(10) . . ?
O1 Mn8 Mn12 91.78(9) . . ?
O13 Mn8 Mn12 44.11(9) . . ?
O23 Mn8 Mn12 136.88(9) . . ?
O6 Mn8 Mn12 91.72(9) . . ?
O4 Mn8 Mn12 140.22(9) . . ?
O14 Mn8 Mn11 87.79(10) . . ?
O1 Mn8 Mn11 133.56(10) . . ?
O13 Mn8 Mn11 42.11(10) . . ?
O23 Mn8 Mn11 133.36(10) . . ?
O6 Mn8 Mn11 41.05(9) . . ?
O4 Mn8 Mn11 88.37(9) . . ?
Mn12 Mn8 Mn11 62.49(2) . . ?
O14 Mn8 Mn7 137.91(10) . . ?
O1 Mn8 Mn7 90.08(9) . . ?
O13 Mn8 Mn7 136.46(9) . . ?
O23 Mn8 Mn7 42.34(9) . . ?
O6 Mn8 Mn7 86.56(9) . . ?
O4 Mn8 Mn7 40.38(9) . . ?
Mn12 Mn8 Mn7 178.03(3) . . ?
Mn11 Mn8 Mn7 116.49(3) . . ?
O14 Mn8 Mn9 133.79(11) . . ?
O1 Mn8 Mn9 129.22(10) . . ?
O13 Mn8 Mn9 89.95(10) . . ?
O23 Mn8 Mn9 86.35(10) . . ?
O6 Mn8 Mn9 41.21(9) . . ?
O4 Mn8 Mn9 39.47(9) . . ?
Mn12 Mn8 Mn9 122.37(3) . . ?
Mn11 Mn8 Mn9 59.89(2) . . ?
Mn7 Mn8 Mn9 56.61(2) . . ?
O5 Mn9 O7 93.67(14) . . ?
O5 Mn9 O4 84.13(14) . . ?
O7 Mn9 O4 94.04(14) . . ?
O5 Mn9 O24 96.80(14) . . ?
O7 Mn9 O24 91.29(14) . . ?
O4 Mn9 O24 174.53(13) . . ?
O5 Mn9 O6 93.51(13) . . ?
O7 Mn9 O6 171.81(14) . . ?
O4 Mn9 O6 82.80(13) . . ?
O24 Mn9 O6 91.75(13) . . ?
O5 Mn9 O8 174.05(13) . . ?
O7 Mn9 O8 92.12(12) . . ?
O4 Mn9 O8 96.86(13) . . ?
O24 Mn9 O8 81.66(13) . . ?
O6 Mn9 O8 80.81(12) . . ?
O5 Mn9 Mn7 41.02(11) . . ?
O7 Mn9 Mn7 92.08(9) . . ?
O4 Mn9 Mn7 43.29(9) . . ?
O24 Mn9 Mn7 137.82(9) . . ?
O6 Mn9 Mn7 90.77(9) . . ?
O8 Mn9 Mn7 140.14(10) . . ?
O5 Mn9 Mn11 133.99(10) . . ?
O7 Mn9 Mn11 132.25(10) . . ?
O4 Mn9 Mn11 89.15(9) . . ?
O24 Mn9 Mn11 86.33(9) . . ?
O6 Mn9 Mn11 40.49(9) . . ?
O8 Mn9 Mn11 40.34(8) . . ?
Mn7 Mn9 Mn11 120.42(3) . . ?
O5 Mn9 Mn8 88.16(10) . . ?
O7 Mn9 Mn8 135.09(11) . . ?
O4 Mn9 Mn8 41.47(9) . . ?
O24 Mn9 Mn8 133.08(9) . . ?
O6 Mn9 Mn8 41.33(10) . . ?
O8 Mn9 Mn8 88.73(9) . . ?
Mn7 Mn9 Mn8 61.39(2) . . ?
Mn11 Mn9 Mn8 59.04(2) . . ?
O5 Mn9 Mn10 137.93(11) . 2_556 ?
O7 Mn9 Mn10 89.27(9) . 2_556 ?
O4 Mn9 Mn10 137.55(9) . 2_556 ?
O24 Mn9 Mn10 41.15(9) . 2_556 ?
O6 Mn9 Mn10 88.03(9) . 2_556 ?
O8 Mn9 Mn10 40.70(10) . 2_556 ?
Mn7 Mn9 Mn10 178.35(3) . 2_556 ?
Mn11 Mn9 Mn10 59.09(2) . 2_556 ?
Mn8 Mn9 Mn10 118.13(3) . 2_556 ?
O12 Mn10 O10 85.35(14) . 2_556 ?
O12 Mn10 O11 84.62(13) . . ?
O10 Mn10 O11 95.41(13) 2_556 . ?
O12 Mn10 O9 97.34(13) . . ?
O10 Mn10 O9 176.85(15) 2_556 . ?
O11 Mn10 O9 83.24(13) . . ?
O12 Mn10 O8 179.63(12) . 2_556 ?
O10 Mn10 O8 95.02(14) 2_556 2_556 ?
O11 Mn10 O8 95.32(14) . 2_556 ?
O9 Mn10 O8 82.29(13) . 2_556 ?
O12 Mn10 O24 97.57(14) . 2_556 ?
O10 Mn10 O24 88.86(13) 2_556 2_556 ?
O11 Mn10 O24 175.35(13) . 2_556 ?
O9 Mn10 O24 92.40(12) . 2_556 ?
O8 Mn10 O24 82.47(13) 2_556 2_556 ?
O12 Mn10 Mn5 44.53(9) . . ?
O10 Mn10 Mn5 41.05(10) 2_556 . ?
O11 Mn10 Mn5 93.66(10) . . ?
O9 Mn10 Mn5 141.77(10) . . ?
O8 Mn10 Mn5 135.84(9) 2_556 . ?
O24 Mn10 Mn5 90.76(9) 2_556 . ?
O12 Mn10 Mn11 139.07(9) . 2_556 ?
O10 Mn10 Mn11 135.56(11) 2_556 2_556 ?
O11 Mn10 Mn11 89.00(10) . 2_556 ?
O9 Mn10 Mn11 41.72(10) . 2_556 ?
O8 Mn10 Mn11 40.57(9) 2_556 2_556 ?
O24 Mn10 Mn11 86.66(9) 2_556 2_556 ?
Mn5 Mn10 Mn11 175.87(3) . 2_556 ?
O12 Mn10 Mn11 90.76(9) . . ?
O10 Mn10 Mn11 136.94(10) 2_556 . ?
O11 Mn10 Mn11 41.57(9) . . ?
O9 Mn10 Mn11 41.68(9) . . ?
O8 Mn10 Mn11 88.95(9) 2_556 . ?
O24 Mn10 Mn11 134.07(9) 2_556 . ?
Mn5 Mn10 Mn11 124.17(3) . . ?
Mn11 Mn10 Mn11 59.73(2) 2_556 . ?
O12 Mn10 Mn12 42.58(9) . . ?
O10 Mn10 Mn12 90.47(9) 2_556 . ?
O11 Mn10 Mn12 42.04(10) . . ?
O9 Mn10 Mn12 90.42(9) . . ?
O8 Mn10 Mn12 137.35(9) 2_556 . ?
O24 Mn10 Mn12 140.01(10) 2_556 . ?
Mn5 Mn10 Mn12 64.08(2) . . ?
Mn11 Mn10 Mn12 119.81(3) 2_556 . ?
Mn11 Mn10 Mn12 60.09(2) . . ?
O12 Mn10 Mn9 138.33(10) . 2_556 ?
O10 Mn10 Mn9 89.53(9) 2_556 2_556 ?
O11 Mn10 Mn9 137.05(10) . 2_556 ?
O9 Mn10 Mn9 89.53(9) . 2_556 ?
O8 Mn10 Mn9 41.74(9) 2_556 2_556 ?
O24 Mn10 Mn9 40.91(10) 2_556 2_556 ?
Mn5 Mn10 Mn9 116.41(3) . 2_556 ?
Mn11 Mn10 Mn9 59.68(2) 2_556 2_556 ?
Mn11 Mn10 Mn9 119.41(3) . 2_556 ?
Mn12 Mn10 Mn9 179.08(3) . 2_556 ?
O8 Mn11 O6 84.36(13) . . ?
O8 Mn11 O9 83.47(13) . 2_556 ?
O6 Mn11 O9 96.69(14) . 2_556 ?
O8 Mn11 O11 179.00(13) . . ?
O6 Mn11 O11 96.26(13) . . ?
O9 Mn11 O11 95.68(13) 2_556 . ?
O8 Mn11 O9 97.02(13) . . ?
O6 Mn11 O9 178.55(12) . . ?
O9 Mn11 O9 83.95(15) 2_556 . ?
O11 Mn11 O9 82.37(12) . . ?
O8 Mn11 O13 97.91(14) . . ?
O6 Mn11 O13 83.90(13) . . ?
O9 Mn11 O13 178.56(12) 2_556 . ?
O11 Mn11 O13 82.94(13) . . ?
O9 Mn11 O13 95.44(14) . . ?
O8 Mn11 Mn8 92.21(9) . . ?
O6 Mn11 Mn8 42.48(10) . . ?
O9 Mn11 Mn8 139.12(9) 2_556 . ?
O11 Mn11 Mn8 88.77(9) . . ?
O9 Mn11 Mn8 136.82(10) . . ?
O13 Mn11 Mn8 41.42(9) . . ?
O8 Mn11 Mn11 90.34(9) . 2_556 ?
O6 Mn11 Mn11 138.72(11) . 2_556 ?
O9 Mn11 Mn11 42.05(9) 2_556 2_556 ?
O11 Mn11 Mn11 88.68(9) . 2_556 ?
O9 Mn11 Mn11 41.90(10) . 2_556 ?
O13 Mn11 Mn11 137.32(10) . 2_556 ?
Mn8 Mn11 Mn11 177.33(4) . 2_556 ?
O8 Mn11 Mn10 41.76(10) . 2_556 ?
O6 Mn11 Mn10 90.84(10) . 2_556 ?
O9 Mn11 Mn10 41.71(9) 2_556 2_556 ?
O11 Mn11 Mn10 137.38(10) . 2_556 ?
O9 Mn11 Mn10 90.50(9) . 2_556 ?
O13 Mn11 Mn10 139.67(9) . 2_556 ?
Mn8 Mn11 Mn10 122.30(3) . 2_556 ?
Mn11 Mn11 Mn10 60.29(3) 2_556 2_556 ?
O8 Mn11 Mn10 138.54(9) . . ?
O6 Mn11 Mn10 137.11(9) . . ?
O9 Mn11 Mn10 90.33(9) 2_556 . ?
O11 Mn11 Mn10 40.86(9) . . ?
O9 Mn11 Mn10 41.52(9) . . ?
O13 Mn11 Mn10 88.35(9) . . ?
Mn8 Mn11 Mn10 117.43(3) . . ?
Mn11 Mn11 Mn10 59.97(3) 2_556 . ?
Mn10 Mn11 Mn10 120.27(2) 2_556 . ?
O8 Mn11 Mn9 42.59(9) . . ?
O6 Mn11 Mn9 41.77(9) . . ?
O9 Mn11 Mn9 90.86(9) 2_556 . ?
O11 Mn11 Mn9 138.03(9) . . ?
O9 Mn11 Mn9 139.59(9) . . ?
O13 Mn11 Mn9 90.45(9) . . ?
Mn8 Mn11 Mn9 61.07(2) . . ?
Mn11 Mn11 Mn9 121.53(4) 2_556 . ?
Mn10 Mn11 Mn9 61.24(2) 2_556 . ?
Mn10 Mn11 Mn9 178.48(3) . . ?
O8 Mn11 Mn12 138.30(10) . . ?
O6 Mn11 Mn12 87.79(10) . . ?
O9 Mn11 Mn12 138.18(9) 2_556 . ?
O11 Mn11 Mn12 42.58(10) . . ?
O9 Mn11 Mn12 90.87(9) . . ?
O13 Mn11 Mn12 40.46(9) . . ?
Mn8 Mn11 Mn12 56.67(2) . . ?
Mn11 Mn11 Mn12 120.72(3) 2_556 . ?
Mn10 Mn11 Mn12 178.59(3) 2_556 . ?
Mn10 Mn11 Mn12 60.75(2) . . ?
Mn9 Mn11 Mn12 117.74(3) . . ?
O14 Mn12 O15 94.94(14) . . ?
O14 Mn12 O13 84.42(13) . . ?
O15 Mn12 O13 96.73(14) . . ?
O14 Mn12 O25 95.89(13) . . ?
O15 Mn12 O25 86.79(14) . . ?
O13 Mn12 O25 176.44(14) . . ?
O14 Mn12 O11 92.97(14) . . ?
O15 Mn12 O11 171.88(13) . . ?
O13 Mn12 O11 82.23(13) . . ?
O25 Mn12 O11 94.21(14) . . ?
O14 Mn12 O12 172.16(14) . . ?
O15 Mn12 O12 92.82(14) . . ?
O13 Mn12 O12 93.60(12) . . ?
O25 Mn12 O12 85.62(13) . . ?
O11 Mn12 O12 79.24(13) . . ?
O14 Mn12 Mn8 40.72(10) . . ?
O15 Mn12 Mn8 93.46(10) . . ?
O13 Mn12 Mn8 44.07(9) . . ?
O25 Mn12 Mn8 136.53(10) . . ?
O11 Mn12 Mn8 91.35(9) . . ?
O12 Mn12 Mn8 137.66(9) . . ?
O14 Mn12 Mn11 86.13(10) . . ?
O15 Mn12 Mn11 137.62(10) . . ?
O13 Mn12 Mn11 41.09(10) . . ?
O25 Mn12 Mn11 135.36(11) . . ?
O11 Mn12 Mn11 41.23(9) . . ?
O12 Mn12 Mn11 87.41(9) . . ?
Mn8 Mn12 Mn11 60.84(2) . . ?
O14 Mn12 Mn10 132.99(11) . . ?
O15 Mn12 Mn10 132.02(10) . . ?
O13 Mn12 Mn10 87.44(9) . . ?
O25 Mn12 Mn10 89.77(9) . . ?
O11 Mn12 Mn10 40.03(9) . . ?
O12 Mn12 Mn10 39.21(9) . . ?
Mn8 Mn12 Mn10 119.99(3) . . ?
Mn11 Mn12 Mn10 59.15(2) . . ?
O14 Mn12 Ni1 95.96(10) . . ?
O15 Mn12 Ni1 42.35(10) . . ?
O13 Mn12 Ni1 139.05(10) . . ?
O25 Mn12 Ni1 44.48(10) . . ?
O11 Mn12 Ni1 138.37(9) . . ?
O12 Mn12 Ni1 90.51(9) . . ?
Mn8 Mn12 Ni1 120.91(3) . . ?
Mn11 Mn12 Ni1 177.92(3) . . ?
Mn10 Mn12 Ni1 119.08(3) . . ?
O14 Mn12 Mn5 140.80(10) . . ?
O15 Mn12 Mn5 88.92(10) . . ?
O13 Mn12 Mn5 133.91(9) . . ?
O25 Mn12 Mn5 45.30(9) . . ?
O11 Mn12 Mn5 86.09(9) . . ?
O12 Mn12 Mn5 40.33(8) . . ?
Mn8 Mn12 Mn5 177.05(3) . . ?
Mn11 Mn12 Mn5 116.21(3) . . ?
Mn10 Mn12 Mn5 57.06(2) . . ?
Ni1 Mn12 Mn5 62.04(2) . . ?
Mn8 O1 Mn1 130.75(17) . . ?
Mn8 O1 Mn6 125.71(16) . . ?
Mn1 O1 Mn6 101.99(15) . . ?
Mn1 O2 Mn2 121.83(19) . . ?
Mn1 O2 Mn7 130.70(16) . . ?
Mn2 O2 Mn7 94.52(14) . . ?
Mn7 O3 Mn2 96.02(14) . . ?
Mn7 O3 Mn3 127.86(17) . . ?
Mn2 O3 Mn3 122.46(18) . . ?
Mn9 O4 Mn7 93.93(15) . . ?
Mn9 O4 Mn8 99.05(14) . . ?
Mn7 O4 Mn8 97.67(13) . . ?
Mn7 O5 Mn9 97.83(16) . . ?
Mn11 O6 Mn9 97.74(13) . . ?
Mn11 O6 Mn8 96.46(14) . . ?
Mn9 O6 Mn8 97.46(14) . . ?
Mn9 O7 Mn4 130.34(16) . . ?
Mn9 O7 Mn3 127.54(16) . . ?
Mn4 O7 Mn3 101.38(14) . . ?
Mn11 O8 Mn10 97.67(14) . 2_556 ?
Mn11 O8 Mn9 97.07(13) . . ?
Mn10 O8 Mn9 97.57(14) 2_556 . ?
Mn10 O9 Mn11 96.57(14) . 2_556 ?
Mn10 O9 Mn11 96.80(13) . . ?
Mn11 O9 Mn11 96.05(15) 2_556 . ?
Mn10 O10 Mn4 129.89(17) 2_556 . ?
Mn10 O10 Mn5 98.54(15) 2_556 2_556 ?
Mn4 O10 Mn5 121.73(16) . 2_556 ?
Mn10 O11 Mn11 97.57(13) . . ?
Mn10 O11 Mn12 97.94(15) . . ?
Mn11 O11 Mn12 96.19(14) . . ?
Mn10 O12 Mn12 98.21(15) . . ?
Mn10 O12 Mn5 95.01(14) . . ?
Mn12 O12 Mn5 99.80(13) . . ?
Mn8 O13 Mn12 91.83(13) . . ?
Mn8 O13 Mn11 96.47(15) . . ?
Mn12 O13 Mn11 98.45(14) . . ?
Mn8 O14 Mn12 98.12(14) . . ?
Mn12 O15 Mn6 128.30(17) . . ?
Mn12 O15 Ni1 100.48(15) . . ?
Mn6 O15 Ni1 115.73(15) . . ?
C1 O16 Mn1 124.9(3) . . ?
C1 O16 Mn6 125.4(3) . . ?
Mn1 O16 Mn6 100.26(15) . . ?
C2 O17 Mn1 122.8(3) . . ?
C3 O18 Mn3 123.8(3) . . ?
C4 O19 Mn3 133.0(3) . . ?
C4 O19 Mn4 126.1(3) . . ?
Mn3 O19 Mn4 100.76(14) . . ?
C5 O20 Mn5 121.8(3) . . ?
C5 O20 Ni1 117.6(3) . . ?
Mn5 O20 Ni1 105.32(16) . . ?
C6 O21 Ni1 123.9(3) . . ?
C7 O22 Mn6 121.8(3) . . ?
C8 O23 Mn8 118.6(3) . . ?
C8 O23 Mn7 119.9(3) . . ?
Mn8 O23 Mn7 96.39(13) . . ?
C9 O24 Mn9 121.4(3) . . ?
C9 O24 Mn10 122.7(3) . 2_556 ?
Mn9 O24 Mn10 97.94(15) . 2_556 ?
C10 O25 Mn12 120.1(3) . . ?
C10 O25 Ni1 121.7(3) . . ?
Mn12 O25 Ni1 95.76(14) . . ?
C10 O25 Mn5 123.1(3) . . ?
Mn12 O25 Mn5 96.15(12) . . ?
Ni1 O25 Mn5 93.14(13) . . ?
C11 O27 Mn1 136.9(3) . . ?
C11 O28 Mn2 128.2(3) . . ?
C14 O29 Mn2 123.0(3) . . ?
C14 O30 Mn7 126.9(3) . . ?
C17 O31 Mn2 130.0(3) . . ?
C17 O32 Mn3 135.5(3) . . ?
C20 O33 Mn2 129.0(4) . . ?
C20 O34 Mn3 130.1(3) . . ?
C23 O35 Mn4 128.4(3) . 2_556 ?
C23 O36 Mn5 129.1(4) . . ?
C26 O37 Mn4 130.5(4) . . ?
C26 O38 Mn5 131.4(3) 2_556 . ?
C29 O39 Ni1 126.4(3) . . ?
C29 O40 Mn6 135.9(4) . . ?
C32 O41 Ni1 131.5(3) . . ?
C32 O42 Mn6 128.6(3) . . ?
O16 C1 H1A 109.5 . . ?
O16 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O16 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O17 C2 H2A 109.5 . . ?
O17 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O17 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O18 C3 H3A 109.5 . . ?
O18 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O18 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O19 C4 H4A 109.5 . . ?
O19 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
O19 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O20 C5 H5A 109.5 . . ?
O20 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O20 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O21 C6 H6A 109.5 . . ?
O21 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
O21 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O22 C7 H7A 109.5 . . ?
O22 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O22 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O23 C8 H8A 109.5 . . ?
O23 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O23 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O24 C9 H9A 109.5 . . ?
O24 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O24 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O25 C10 H10A 109.5 . . ?
O25 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O25 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O28 C11 O27 124.9(5) . . ?
O28 C11 C12 118.8(4) . . ?
O27 C11 C12 116.3(4) . . ?
C13 C12 C11 116.2(5) . . ?
C13 C12 H12A 108.2 . . ?
C11 C12 H12A 108.2 . . ?
C13 C12 H12B 108.2 . . ?
C11 C12 H12B 108.2 . . ?
H12A C12 H12B 107.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O29 C14 O30 125.4(4) . . ?
O29 C14 C15 118.5(4) . . ?
O30 C14 C15 116.1(5) . . ?
C16 C15 C14 115.4(4) . . ?
C16 C15 H15A 108.4 . . ?
C14 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
C14 C15 H15B 108.4 . . ?
H15A C15 H15B 107.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O32 C17 O31 126.1(4) . . ?
O32 C17 C18 116.6(4) . . ?
O31 C17 C18 117.3(4) . . ?
C19 C18 C17 115.7(4) . . ?
C19 C18 H18A 108.4 . . ?
C17 C18 H18A 108.4 . . ?
C19 C18 H18B 108.4 . . ?
C17 C18 H18B 108.4 . . ?
H18A C18 H18B 107.4 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O34 C20 O33 123.9(5) . . ?
O34 C20 C21 118.5(4) . . ?
O33 C20 C21 117.7(5) . . ?
C22 C21 C20 113.3(6) . . ?
C22 C21 H21A 108.9 . . ?
C20 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
C20 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O36 C23 O35 125.4(5) . . ?
O36 C23 C24 115.1(5) . . ?
O35 C23 C24 119.3(5) . . ?
C25 C24 C23 114.7(5) . . ?
C25 C24 H24A 108.6 . . ?
C23 C24 H24A 108.6 . . ?
C25 C24 H24B 108.6 . . ?
C23 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O38 C26 O37 124.1(4) 2_556 . ?
O38 C26 C27 119.6(5) 2_556 . ?
O37 C26 C27 116.2(5) . . ?
C28 C27 C26 116.4(6) . . ?
C28 C27 H27A 108.2 . . ?
C26 C27 H27A 108.2 . . ?
C28 C27 H27B 108.2 . . ?
C26 C27 H27B 108.2 . . ?
H27A C27 H27B 107.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O39 C29 O40 126.5(5) . . ?
O39 C29 C30 118.9(5) . . ?
O40 C29 C30 114.6(6) . . ?
C31 C30 C29 117.4(6) . . ?
C31 C30 H30A 107.9 . . ?
C29 C30 H30A 107.9 . . ?
C31 C30 H30B 107.9 . . ?
C29 C30 H30B 107.9 . . ?
H30A C30 H30B 107.2 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O41 C32 O42 125.2(5) . . ?
O41 C32 C33 118.0(5) . . ?
O42 C32 C33 116.8(4) . . ?
C32 C33 C34 115.8(5) . . ?
C32 C33 H33A 108.3 . . ?
C34 C33 H33A 108.3 . . ?
C32 C33 H33B 108.3 . . ?
C34 C33 H33B 108.3 . . ?
H33A C33 H33B 107.4 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.454
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.167
# start Validation Reply Form

_vrf_PLAT220_mc174_1             
;
RESPONSE:This is due to the disorder of the terminal methanol ligands.
;
# end Validation Reply Form

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 295 57 ' '
2 0.500 1.000 0.500 258 62 ' '
_platon_squeeze_details          
;
;



_database_code_depnum_ccdc_archive 'CCDC 996832'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_sz494

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C86 H150 Mn15 N2 O46, C10 H19 O4, 2(C5 H5 N), 2(C4 H12 N), 
3.6(C2 H3 N)
;
_chemical_formula_sum            'C121.20 H213.80 Mn15 N9.60 O50'
_chemical_formula_weight         3429.72

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.6777(2)
_cell_length_b                   15.9353(2)
_cell_length_c                   18.1069(2)
_cell_angle_alpha                72.5265(12)
_cell_angle_beta                 86.1971(11)
_cell_angle_gamma                84.1738(12)
_cell_volume                     4015.93(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14556
_cell_measurement_theta_min      2.9842
_cell_measurement_theta_max      30.5366

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark purple'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1783
_exptl_absorpt_coefficient_mu    1.211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)'

_exptl_special_details           ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'Oxford Diffraction Xcalibur-3 with Sapphire CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 16.0288
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            65809
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_sigmaI/netI    0.1017
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         27.50
_reflns_number_total             18343
_reflns_number_gt                9067
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2009)'
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
'PLATON (Spek, 1990); MERCURY (Bruno et al. 2002)'
_computing_publication_material  'WINGX (Farrugia, 1999)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0613P)²] where P=(Fo²+2Fc²)/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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18343
_refine_ls_number_parameters     1003
_refine_ls_number_restraints     137
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1330
_refine_ls_wR_factor_gt          0.1219
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_restrained_S_all      0.937
_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 0.0000 0.0000 0.0000 0.0253(2) Uani 1 2 d S . .
Mn2 Mn -0.18137(4) 0.10655(3) -0.03141(3) 0.02646(15) Uani 1 1 d . . .
Mn3 Mn -0.33379(4) 0.25389(4) -0.08974(3) 0.02927(15) Uani 1 1 d . . .
Mn4 Mn -0.43948(4) 0.24030(4) -0.21744(4) 0.03711(17) Uani 1 1 d . . .
Mn5 Mn -0.27846(4) 0.11310(4) -0.17777(3) 0.02887(15) Uani 1 1 d . . .
Mn6 Mn -0.11470(4) -0.00631(3) -0.13689(3) 0.02764(15) Uani 1 1 d . . .
Mn7 Mn 0.05697(4) -0.11400(3) -0.09424(3) 0.02835(15) Uani 1 1 d . . .
Mn8 Mn -0.23784(4) 0.25200(4) 0.04487(3) 0.03103(16) Uani 1 1 d . . .
O1 O -0.56130(19) 0.2368(2) -0.22969(19) 0.0527(9) Uani 1 1 d . . .
O2 O -0.45777(17) 0.26011(16) -0.11633(16) 0.0359(7) Uani 1 1 d . . .
O3 O -0.36320(17) 0.24740(15) 0.01663(15) 0.0337(7) Uani 1 1 d . . .
C1 C -0.6319(3) 0.2693(3) -0.1869(3) 0.0507(13) Uani 1 1 d . . .
H1A H -0.6883 0.2462 -0.1937 0.061 Uiso 1 1 calc R . .
H1B H -0.6398 0.3331 -0.2085 0.061 Uiso 1 1 calc R . .
C2 C -0.6178(3) 0.2478(3) -0.1015(3) 0.0547(14) Uani 1 1 d . . .
H2A H -0.6072 0.1842 -0.0802 0.066 Uiso 1 1 calc R . .
H2B H -0.6740 0.2661 -0.0770 0.066 Uiso 1 1 calc R . .
C3 C -0.5396(3) 0.2899(2) -0.0798(3) 0.0407(11) Uani 1 1 d . . .
C4 C -0.5277(3) 0.2587(3) 0.0088(3) 0.0484(13) Uani 1 1 d . . .
H4A H -0.5831 0.2787 0.0331 0.058 Uiso 1 1 calc R . .
H4B H -0.5233 0.1947 0.0256 0.058 Uiso 1 1 calc R . .
C5 C -0.4474(3) 0.2876(3) 0.0397(3) 0.0442(12) Uani 1 1 d . . .
H5A H -0.4473 0.3513 0.0203 0.053 Uiso 1 1 calc R . .
H5B H -0.4530 0.2712 0.0958 0.053 Uiso 1 1 calc R . .
C6 C -0.5517(3) 0.3909(3) -0.1094(3) 0.0515(13) Uani 1 1 d . . .
H6A H -0.4988 0.4147 -0.0978 0.077 Uiso 1 1 calc R . .
H6B H -0.6052 0.4119 -0.0845 0.077 Uiso 1 1 calc R . .
H6C H -0.5589 0.4094 -0.1644 0.077 Uiso 1 1 calc R . .
O4 O -0.40272(17) 0.09508(17) -0.17976(16) 0.0372(7) Uani 1 1 d . . .
O5 O -0.23602(17) -0.00781(15) -0.16782(15) 0.0324(6) Uani 1 1 d . . .
O6 O -0.08888(17) -0.13088(15) -0.10583(14) 0.0329(6) Uani 1 1 d . . .
C7 C -0.4272(3) 0.0300(3) -0.2128(3) 0.0445(11) Uani 1 1 d . . .
H7A H -0.4107 0.0478 -0.2677 0.053 Uiso 1 1 calc R . .
H7B H -0.4931 0.0272 -0.2073 0.053 Uiso 1 1 calc R . .
C8 C -0.3805(3) -0.0613(3) -0.1751(3) 0.0438(11) Uani 1 1 d . . .
H8A H -0.4097 -0.1038 -0.1922 0.053 Uiso 1 1 calc R . .
H8B H -0.3917 -0.0752 -0.1195 0.053 Uiso 1 1 calc R . .
C9 C -0.2768(3) -0.0746(2) -0.1909(2) 0.0366(10) Uani 1 1 d . . .
C10 C -0.2368(3) -0.1649(2) -0.1409(2) 0.0383(10) Uani 1 1 d . . .
H10A H -0.2579 -0.1717 -0.0877 0.046 Uiso 1 1 calc R . .
H10B H -0.2622 -0.2100 -0.1572 0.046 Uiso 1 1 calc R . .
C11 C -0.1334(3) -0.1827(2) -0.1421(2) 0.0381(10) Uani 1 1 d . . .
H11A H -0.1177 -0.2447 -0.1161 0.046 Uiso 1 1 calc R . .
H11B H -0.1107 -0.1707 -0.1955 0.046 Uiso 1 1 calc R . .
C12 C -0.2531(3) -0.0632(3) -0.2764(2) 0.0441(11) Uani 1 1 d . . .
H12A H -0.2795 -0.0069 -0.3069 0.066 Uiso 1 1 calc R . .
H12B H -0.2772 -0.1093 -0.2913 0.066 Uiso 1 1 calc R . .
H12C H -0.1878 -0.0664 -0.2848 0.066 Uiso 1 1 calc R . .
O7 O -0.30598(16) 0.09844(15) -0.04891(15) 0.0313(6) Uani 1 1 d . B .
O8 O -0.20933(17) 0.09446(15) 0.07634(14) 0.0336(7) Uani 1 1 d . . .
O9 O -0.14998(16) -0.01815(14) -0.00769(14) 0.0287(6) Uani 1 1 d . B .
C13 C -0.3615(3) 0.0355(3) 0.0054(3) 0.0543(14) Uani 1 1 d D . .
H13A H -0.4244 0.0484 -0.0105 0.065 Uiso 0.35 1 calc PR A 1
H13B H -0.3411 -0.0231 0.0019 0.065 Uiso 0.35 1 calc PR A 1
H13C H -0.3890 0.0001 -0.0209 0.065 Uiso 0.65 1 calc PR A 2
H13D H -0.4100 0.0659 0.0291 0.065 Uiso 0.65 1 calc PR A 2
C14A C -0.3597(6) 0.0338(7) 0.0868(4) 0.044(3) Uani 0.35 1 d PDU B 1
H14A H -0.3940 -0.0144 0.1178 0.053 Uiso 0.35 1 calc PR B 1
H14B H -0.3918 0.0881 0.0919 0.053 Uiso 0.35 1 calc PR B 1
C14B C -0.2941(4) -0.0254(4) 0.0695(4) 0.0497(19) Uani 0.65 1 d PDU B 2
H14C H -0.3321 -0.0700 0.1030 0.060 Uiso 0.65 1 calc PR B 2
C15 C -0.2645(3) 0.0233(3) 0.1215(2) 0.0432(12) Uani 1 1 d D . .
C16A C -0.2188(7) -0.0683(6) 0.1200(6) 0.026(2) Uani 0.35 1 d P B 1
H16A H -0.1581 -0.0763 0.1406 0.031 Uiso 0.35 1 calc PR B 1
H16B H -0.2544 -0.1138 0.1538 0.031 Uiso 0.35 1 calc PR B 1
C16B C -0.2004(4) -0.0411(4) 0.1844(4) 0.055(2) Uani 0.65 1 d PDU B 2
H16C H -0.1862 -0.0116 0.2208 0.082 Uiso 0.65 1 calc PR B 2
H16D H -0.1447 -0.0581 0.1596 0.082 Uiso 0.65 1 calc PR B 2
H16E H -0.2311 -0.0927 0.2111 0.082 Uiso 0.65 1 calc PR B 2
C17 C -0.2107(3) -0.0802(3) 0.0413(3) 0.0572(14) Uani 1 1 d D . .
H17A H -0.1865 -0.1401 0.0447 0.069 Uiso 0.35 1 calc PR B 1
H17B H -0.2706 -0.0701 0.0191 0.069 Uiso 0.35 1 calc PR B 1
H17C H -0.1779 -0.1204 0.0845 0.069 Uiso 0.65 1 d PR B 2
H17D H -0.2334 -0.1145 0.0114 0.069 Uiso 0.65 1 d PR B 2
C18A C -0.2906(9) 0.0286(8) 0.2006(5) 0.042(3) Uani 0.35 1 d PDU B 1
H18A H -0.3185 0.0866 0.1975 0.063 Uiso 0.35 1 calc PR B 1
H18B H -0.2369 0.0169 0.2308 0.063 Uiso 0.35 1 calc PR B 1
H18C H -0.3333 -0.0143 0.2247 0.063 Uiso 0.35 1 calc PR B 1
C18B C -0.3342(5) 0.0638(5) 0.1665(4) 0.0498(19) Uani 0.65 1 d PU B 2
H18D H -0.3043 0.0941 0.1953 0.075 Uiso 0.65 1 calc PR B 2
H18E H -0.3677 0.0186 0.2016 0.075 Uiso 0.65 1 calc PR B 2
H18F H -0.3757 0.1051 0.1317 0.075 Uiso 0.65 1 calc PR B 2
O10 O -0.31672(17) 0.39205(16) -0.11728(15) 0.0330(6) Uani 1 1 d . . .
O11 O -0.24427(17) 0.38949(15) -0.01122(15) 0.0340(7) Uani 1 1 d . . .
C19 C -0.2801(3) 0.4289(2) -0.0755(2) 0.0296(9) Uani 1 1 d . . .
C20 C -0.2782(3) 0.5298(2) -0.1054(2) 0.0311(9) Uani 1 1 d . . .
C21 C -0.2419(3) 0.5656(2) -0.0449(2) 0.0420(11) Uani 1 1 d . . .
H21A H -0.2806 0.5508 0.0013 0.063 Uiso 1 1 calc R . .
H21B H -0.2416 0.6286 -0.0649 0.063 Uiso 1 1 calc R . .
H21C H -0.1807 0.5398 -0.0329 0.063 Uiso 1 1 calc R . .
C22 C -0.3770(3) 0.5703(3) -0.1246(3) 0.0463(12) Uani 1 1 d . . .
H22A H -0.3980 0.5505 -0.1651 0.070 Uiso 1 1 calc R . .
H22B H -0.3780 0.6335 -0.1414 0.070 Uiso 1 1 calc R . .
H22C H -0.4164 0.5521 -0.0792 0.070 Uiso 1 1 calc R . .
C23 C -0.2174(3) 0.5516(3) -0.1795(2) 0.0477(12) Uani 1 1 d . . .
H23A H -0.1561 0.5255 -0.1677 0.072 Uiso 1 1 calc R . .
H23B H -0.2166 0.6145 -0.2004 0.072 Uiso 1 1 calc R . .
H23C H -0.2411 0.5284 -0.2168 0.072 Uiso 1 1 calc R . .
O12 O -0.40461(19) 0.22856(17) -0.32315(16) 0.0412(7) Uani 1 1 d . . .
O13 O -0.26458(17) 0.15524(16) -0.30356(15) 0.0339(7) Uani 1 1 d . . .
C24 C -0.3265(3) 0.1998(2) -0.3468(2) 0.0385(11) Uani 1 1 d . . .
C25 C -0.3097(3) 0.2244(3) -0.4346(2) 0.0452(12) Uani 1 1 d . . .
C26 C -0.2917(4) 0.3231(3) -0.4615(3) 0.0866(19) Uani 1 1 d . . .
H26A H -0.2767 0.3408 -0.5161 0.130 Uiso 1 1 calc R . .
H26B H -0.2416 0.3319 -0.4340 0.130 Uiso 1 1 calc R . .
H26C H -0.3456 0.3578 -0.4512 0.130 Uiso 1 1 calc R . .
C27 C -0.3922(4) 0.2171(5) -0.4738(3) 0.107(2) Uani 1 1 d U . .
H27A H -0.3813 0.2375 -0.5289 0.160 Uiso 1 1 calc R . .
H27B H -0.4430 0.2525 -0.4592 0.160 Uiso 1 1 calc R . .
H27C H -0.4061 0.1566 -0.4588 0.160 Uiso 1 1 calc R . .
C28 C -0.2277(4) 0.1739(3) -0.4567(3) 0.0713(16) Uani 1 1 d . . .
H28A H -0.2364 0.1120 -0.4393 0.107 Uiso 1 1 calc R . .
H28B H -0.1750 0.1844 -0.4332 0.107 Uiso 1 1 calc R . .
H28C H -0.2185 0.1925 -0.5121 0.107 Uiso 1 1 calc R . .
O14 O -0.04938(18) 0.00256(16) -0.25000(14) 0.0342(7) Uani 1 1 d . . .
O15 O 0.07198(18) -0.09401(16) -0.20627(14) 0.0359(7) Uani 1 1 d . . .
C29 C 0.0226(3) -0.0415(2) -0.2604(2) 0.0370(10) Uani 1 1 d . C .
C30 C 0.0570(3) -0.0348(3) -0.3432(2) 0.0413(11) Uani 1 1 d D . .
C31A C 0.0666(7) 0.0634(5) -0.3842(5) 0.047(2) Uani 0.55 1 d PU C 1
H31A H 0.0810 0.0718 -0.4383 0.070 Uiso 0.55 1 calc PR C 1
H31B H 0.1149 0.0829 -0.3618 0.070 Uiso 0.55 1 calc PR C 1
H31C H 0.0101 0.0971 -0.3783 0.070 Uiso 0.55 1 calc PR C 1
C32A C 0.1639(8) -0.0538(8) -0.3495(7) 0.071(4) Uani 0.55 1 d PU C 1
H32A H 0.1815 -0.0591 -0.4000 0.106 Uiso 0.55 1 calc PR C 1
H32B H 0.1827 -0.1077 -0.3109 0.106 Uiso 0.55 1 calc PR C 1
H32C H 0.1929 -0.0060 -0.3416 0.106 Uiso 0.55 1 calc PR C 1
C33A C -0.0240(7) -0.0566(7) -0.3848(6) 0.058(3) Uani 0.55 1 d P C 1
H33A H -0.0757 -0.0147 -0.3848 0.088 Uiso 0.55 1 calc PR C 1
H33B H -0.0407 -0.1150 -0.3579 0.088 Uiso 0.55 1 calc PR C 1
H33C H -0.0050 -0.0536 -0.4373 0.088 Uiso 0.55 1 calc PR C 1
C31B C 0.0196(11) 0.0451(7) -0.4028(7) 0.089(5) Uani 0.45 1 d PDU C 2
H31D H 0.0304 0.0968 -0.3889 0.133 Uiso 0.45 1 calc PR C 2
H31E H -0.0451 0.0428 -0.4059 0.133 Uiso 0.45 1 calc PR C 2
H31F H 0.0494 0.0476 -0.4522 0.133 Uiso 0.45 1 calc PR C 2
C32B C 0.1396(7) -0.0946(6) -0.3493(7) 0.039(3) Uani 0.45 1 d PDU C 2
H32D H 0.1543 -0.0896 -0.4028 0.059 Uiso 0.45 1 calc PR C 2
H32E H 0.1279 -0.1544 -0.3220 0.059 Uiso 0.45 1 calc PR C 2
H32F H 0.1902 -0.0785 -0.3270 0.059 Uiso 0.45 1 calc PR C 2
C33B C 0.0270(11) -0.1162(10) -0.3575(8) 0.093(5) Uani 0.45 1 d P C 2
H33D H -0.0353 -0.1238 -0.3389 0.140 Uiso 0.45 1 calc PR C 2
H33E H 0.0659 -0.1669 -0.3306 0.140 Uiso 0.45 1 calc PR C 2
H33F H 0.0314 -0.1097 -0.4120 0.140 Uiso 0.45 1 calc PR C 2
O16 O -0.28457(19) 0.26589(17) 0.14150(16) 0.0401(7) Uani 1 1 d . . .
O17 O -0.1626(2) 0.29932(18) 0.19113(16) 0.0451(8) Uani 1 1 d . . .
C34 C -0.2454(4) 0.2926(2) 0.1915(2) 0.0400(11) Uani 1 1 d . . .
C35 C -0.3124(3) 0.3170(3) 0.2516(2) 0.0479(12) Uani 1 1 d . . .
C37 C -0.3750(4) 0.2438(3) 0.2859(3) 0.0776(18) Uani 1 1 d . . .
H37A H -0.4179 0.2603 0.3225 0.116 Uiso 1 1 calc R . .
H37B H -0.3391 0.1905 0.3116 0.116 Uiso 1 1 calc R . .
H37C H -0.4076 0.2344 0.2453 0.116 Uiso 1 1 calc R . .
C36 C -0.3688(3) 0.4012(3) 0.2082(3) 0.0621(15) Uani 1 1 d . . .
H36A H -0.4057 0.3886 0.1716 0.093 Uiso 1 1 calc R . .
H36B H -0.3283 0.4451 0.1812 0.093 Uiso 1 1 calc R . .
H36C H -0.4077 0.4228 0.2444 0.093 Uiso 1 1 calc R . .
C38 C -0.2616(4) 0.3354(4) 0.3143(3) 0.0752(17) Uani 1 1 d . . .
H38A H -0.2212 0.3808 0.2912 0.113 Uiso 1 1 calc R . .
H38B H -0.2264 0.2825 0.3422 0.113 Uiso 1 1 calc R . .
H38C H -0.3048 0.3545 0.3493 0.113 Uiso 1 1 calc R . .
N1 N -0.4401(3) 0.3880(2) -0.2894(2) 0.0464(10) Uani 1 1 d . . .
C39 C -0.5082(3) 0.4234(3) -0.3376(3) 0.0674(16) Uani 1 1 d . . .
H39 H -0.5587 0.3916 -0.3349 0.081 Uiso 1 1 calc R . .
C40 C -0.5059(4) 0.5063(4) -0.3916(3) 0.0795(19) Uani 1 1 d . . .
H40 H -0.5549 0.5300 -0.4236 0.095 Uiso 1 1 calc R . .
C41 C -0.4316(5) 0.5524(4) -0.3972(3) 0.088(2) Uani 1 1 d . . .
H41 H -0.4288 0.6079 -0.4331 0.105 Uiso 1 1 calc R . .
C42 C -0.3615(5) 0.5157(4) -0.3496(3) 0.099(2) Uani 1 1 d . . .
H42 H -0.3092 0.5453 -0.3531 0.119 Uiso 1 1 calc R . .
C43 C -0.3684(4) 0.4346(3) -0.2961(3) 0.0731(17) Uani 1 1 d . . .
H43 H -0.3205 0.4110 -0.2628 0.088 Uiso 1 1 calc R . .
O18 O 0.05880(16) -0.11677(14) 0.01257(13) 0.0252(6) Uani 1 1 d . . .
O19 O -0.21070(16) 0.22836(14) -0.05218(13) 0.0249(6) Uani 1 1 d . . .
O20 O -0.31400(16) 0.23454(15) -0.18795(14) 0.0288(6) Uani 1 1 d . . .
O21 O -0.15880(16) 0.11202(14) -0.13826(13) 0.0238(6) Uani 1 1 d . . .
O22 O 0.00391(16) 0.00170(14) -0.10540(13) 0.0266(6) Uani 1 1 d . . .
O23 O 0.11191(18) -0.23408(16) -0.07412(14) 0.0303(6) Uani 1 1 d D . .
H23 H 0.115(3) -0.242(3) -0.1193(14) 0.045 Uiso 1 1 d D . .
N2 N 0.8568(3) 0.6701(2) 0.0963(2) 0.0578(11) Uani 1 1 d . . .
C44 C 0.9352(3) 0.6753(3) 0.0539(3) 0.0508(12) Uani 1 1 d . . .
H44 H 0.9511 0.7312 0.0254 0.061 Uiso 1 1 calc R . .
C45 C 0.9934(3) 0.6051(3) 0.0491(3) 0.0527(13) Uani 1 1 d . . .
H45 H 1.0467 0.6129 0.0179 0.063 Uiso 1 1 calc R . .
C46 C 0.9712(3) 0.5214(3) 0.0921(3) 0.0480(12) Uani 1 1 d . . .
H46 H 1.0095 0.4717 0.0906 0.058 Uiso 1 1 calc R . .
C47 C 0.8924(3) 0.5137(3) 0.1364(3) 0.0464(12) Uani 1 1 d . . .
H47 H 0.8762 0.4583 0.1663 0.056 Uiso 1 1 calc R . .
C48 C 0.8372(3) 0.5879(3) 0.1368(3) 0.0539(13) Uani 1 1 d . . .
H48 H 0.7829 0.5813 0.1668 0.065 Uiso 1 1 calc R . .
O24 O 0.0010(3) 0.5680(3) 0.5186(3) 0.0969(14) Uani 1 1 d . . .
H24 H 0.0000 0.5000 0.5000 0.145 Uiso 1 2 d S . .
O25 O -0.1078(3) 0.5204(2) 0.6097(2) 0.0878(13) Uani 1 1 d . . .
C49 C -0.0548(5) 0.5767(4) 0.5749(4) 0.0748(17) Uani 1 1 d . . .
C50 C -0.0463(5) 0.6572(4) 0.5993(3) 0.0793(18) Uani 1 1 d . . .
C51 C -0.0052(5) 0.6275(5) 0.6800(4) 0.117(2) Uani 1 1 d . . .
H51A H 0.0576 0.6054 0.6760 0.175 Uiso 1 1 calc R . .
H51B H -0.0391 0.5817 0.7140 0.175 Uiso 1 1 calc R . .
H51C H -0.0085 0.6768 0.7005 0.175 Uiso 1 1 calc R . .
C52 C -0.1408(5) 0.6983(5) 0.6056(5) 0.141(3) Uani 1 1 d . . .
H52A H -0.1385 0.7503 0.6217 0.211 Uiso 1 1 calc R . .
H52B H -0.1764 0.6571 0.6431 0.211 Uiso 1 1 calc R . .
H52C H -0.1684 0.7143 0.5562 0.211 Uiso 1 1 calc R . .
C53 C 0.0110(5) 0.7217(4) 0.5433(4) 0.132(3) Uani 1 1 d U . .
H53A H 0.0710 0.6935 0.5376 0.197 Uiso 1 1 calc R . .
H53B H 0.0162 0.7710 0.5624 0.197 Uiso 1 1 calc R . .
H53C H -0.0171 0.7420 0.4940 0.197 Uiso 1 1 calc R . .
N3 N 0.0267(2) 0.7005(2) 0.2635(2) 0.0398(9) Uani 1 1 d . . .
C54 C -0.0176(3) 0.7840(3) 0.2107(3) 0.0625(15) Uani 1 1 d . . .
H54A H 0.0290 0.8205 0.1825 0.094 Uiso 1 1 calc R . .
H54B H -0.0556 0.8151 0.2409 0.094 Uiso 1 1 calc R . .
H54C H -0.0544 0.7698 0.1750 0.094 Uiso 1 1 calc R . .
C55 C 0.0974(5) 0.6616(4) 0.2207(3) 0.117(3) Uani 1 1 d . . .
H55A H 0.1345 0.7065 0.1898 0.176 Uiso 1 1 calc R . .
H55B H 0.0691 0.6355 0.1875 0.176 Uiso 1 1 calc R . .
H55C H 0.1351 0.6169 0.2563 0.176 Uiso 1 1 calc R . .
C56 C 0.0664(6) 0.7218(5) 0.3245(4) 0.138(3) Uani 1 1 d . . .
H56A H 0.0766 0.6694 0.3672 0.207 Uiso 1 1 calc R . .
H56B H 0.0256 0.7642 0.3411 0.207 Uiso 1 1 calc R . .
H56C H 0.1237 0.7463 0.3063 0.207 Uiso 1 1 calc R . .
C57 C -0.0436(4) 0.6389(4) 0.2979(4) 0.132(3) Uani 1 1 d . . .
H57A H -0.0713 0.6238 0.2576 0.197 Uiso 1 1 calc R . .
H57B H -0.0896 0.6664 0.3253 0.197 Uiso 1 1 calc R . .
H57C H -0.0156 0.5864 0.3332 0.197 Uiso 1 1 calc R . .
N4 N 0.7409(6) 0.5435(6) 0.3317(5) 0.136(3) Uani 0.80 1 d PDU . .
C58 C 0.7606(5) 0.5441(5) 0.3940(6) 0.087(3) Uani 0.80 1 d PDU . .
C59 C 0.7849(6) 0.5438(6) 0.4639(5) 0.104(3) Uani 0.80 1 d PDU . .
H59A H 0.8261 0.5886 0.4583 0.155 Uiso 0.80 1 calc PR . .
H59B H 0.8147 0.4871 0.4900 0.155 Uiso 0.80 1 calc PR . .
H59C H 0.7312 0.5555 0.4938 0.155 Uiso 0.80 1 calc PR . .
N5 N 0.7969(7) 0.7781(7) 0.3657(6) 0.150(4) Uani 0.70 1 d PDU . .
C60 C 0.7181(7) 0.7976(6) 0.3675(6) 0.097(3) Uani 0.70 1 d PDU . .
C61 C 0.6221(5) 0.8273(6) 0.3656(5) 0.081(3) Uani 0.70 1 d PDU . .
H61A H 0.6139 0.8852 0.3721 0.122 Uiso 0.70 1 calc PR . .
H61B H 0.5894 0.7872 0.4067 0.122 Uiso 0.70 1 calc PR . .
H61C H 0.5990 0.8292 0.3167 0.122 Uiso 0.70 1 calc PR . .
N6 N 0.6124(18) 0.7739(15) 0.6021(16) 0.188(11) Uani 0.30 1 d PDU . .
C62 C 0.6463(16) 0.8367(14) 0.5624(14) 0.113(8) Uani 0.30 1 d PDU . .
C63 C 0.6793(16) 0.9215(14) 0.5158(13) 0.113(8) Uani 0.30 1 d PDU . .
H63A H 0.7396 0.9260 0.5310 0.169 Uiso 0.30 1 calc PR . .
H63B H 0.6385 0.9691 0.5240 0.169 Uiso 0.30 1 calc PR . .
H63C H 0.6813 0.9247 0.4619 0.169 Uiso 0.30 1 calc PR . .


_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 O22 1.897(2) 2 ?
Mn1 O22 1.898(2) . ?
Mn1 O18 1.925(2) . ?
Mn1 O18 1.925(2) 2 ?
Mn1 O9 2.268(2) . ?
Mn1 O9 2.268(2) 2 ?
Mn1 Mn7 2.8766(6) 2 ?
Mn1 Mn7 2.8767(6) . ?
Mn1 Mn2 2.9994(5) . ?
Mn1 Mn2 2.9994(5) 2 ?
Mn1 Mn6 3.1186(6) 2 ?
Mn1 Mn6 3.1186(6) . ?
Mn2 O19 1.873(2) . ?
Mn2 O18 1.885(2) 2 ?
Mn2 O7 1.900(3) . ?
Mn2 O9 1.916(2) . ?
Mn2 O21 1.918(2) . ?
Mn2 O8 1.923(2) . ?
Mn2 Mn7 3.0465(8) 2 ?
Mn2 Mn6 3.0491(8) . ?
Mn2 Mn8 3.0574(8) . ?
Mn2 Mn5 3.0609(8) . ?
Mn2 Mn3 3.0645(7) . ?
Mn3 O20 1.893(3) . ?
Mn3 O2 1.898(3) . ?
Mn3 O3 1.920(3) . ?
Mn3 O19 1.934(2) . ?
Mn3 O10 2.144(3) . ?
Mn3 O7 2.363(2) . ?
Mn3 Mn8 2.8858(9) . ?
Mn3 Mn4 2.9402(9) . ?
Mn3 Mn5 3.1367(8) . ?
Mn4 O1 1.825(3) . ?
Mn4 O20 1.937(2) . ?
Mn4 O2 1.946(3) . ?
Mn4 O12 2.007(3) . ?
Mn4 O4 2.227(3) . ?
Mn4 N1 2.322(3) . ?
Mn4 Mn5 2.9306(8) . ?
Mn5 O4 1.879(3) . ?
Mn5 O20 1.909(2) . ?
Mn5 O5 1.922(2) . ?
Mn5 O21 1.936(2) . ?
Mn5 O13 2.174(3) . ?
Mn5 O7 2.287(3) . ?
Mn5 Mn6 2.8996(7) . ?
Mn6 O22 1.895(2) . ?
Mn6 O6 1.899(2) . ?
Mn6 O5 1.906(3) . ?
Mn6 O21 1.924(2) . ?
Mn6 O14 2.174(3) . ?
Mn6 O9 2.318(3) . ?
Mn6 Mn7 2.9111(8) . ?
Mn7 O22 1.885(2) . ?
Mn7 O18 1.923(2) . ?
Mn7 O23 1.937(2) . ?
Mn7 O15 1.957(3) . ?
Mn7 O6 2.216(3) . ?
Mn7 O8 2.346(3) 2 ?
Mn7 Mn2 3.0466(8) 2 ?
Mn8 O16 1.903(3) . ?
Mn8 O19 1.914(2) . ?
Mn8 O23 1.926(3) 2 ?
Mn8 O3 1.956(3) . ?
Mn8 O11 2.115(2) . ?
Mn8 O8 2.400(2) . ?
O1 C1 1.403(5) . ?
O2 C3 1.439(4) . ?
O3 C5 1.430(4) . ?
C1 C2 1.504(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.515(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C6 1.532(5) . ?
C3 C4 1.548(6) . ?
C4 C5 1.505(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
O4 C7 1.427(5) . ?
O5 C9 1.447(4) . ?
O6 C11 1.426(4) . ?
C7 C8 1.523(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.534(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C12 1.525(5) . ?
C9 C10 1.534(5) . ?
C10 C11 1.515(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
O7 C13 1.450(4) . ?
O8 C15 1.467(4) . ?
O8 Mn7 2.346(3) 2 ?
O9 C17 1.451(4) . ?
C13 C14A 1.467(6) . ?
C13 C14B 1.596(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C13 H13D 0.9700 . ?
C14A C15 1.544(8) . ?
C14A H14A 0.9700 . ?
C14A H14B 0.9700 . ?
C14B C15 1.496(8) . ?
C14B C17 1.577(4) . ?
C14B H14C 0.9800 . ?
C15 C18A 1.483(6) . ?
C15 C18B 1.483(8) . ?
C15 C16A 1.550(10) . ?
C15 C16B 1.575(5) . ?
C16A C17 1.489(11) . ?
C16A H16A 0.9700 . ?
C16A H16B 0.9700 . ?
C16A H17C 1.2773 . ?
C16B H16C 0.9600 . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C17 H17D 0.9700 . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
C18B H18D 0.9600 . ?
C18B H18E 0.9600 . ?
C18B H18F 0.9600 . ?
O10 C19 1.261(4) . ?
O11 C19 1.265(4) . ?
C19 C20 1.538(5) . ?
C20 C21 1.525(5) . ?
C20 C23 1.530(5) . ?
C20 C22 1.543(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
O12 C24 1.286(5) . ?
O13 C24 1.255(4) . ?
C24 C25 1.527(6) . ?
C25 C28 1.480(6) . ?
C25 C27 1.475(7) . ?
C25 C26 1.544(6) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
O14 C29 1.244(4) . ?
O15 C29 1.291(4) . ?
C29 C30 1.526(5) . ?
C30 C31B 1.483(3) . ?
C30 C32B 1.483(8) . ?
C30 C33B 1.508(13) . ?
C30 C31A 1.535(9) . ?
C30 C32A 1.571(12) . ?
C30 C33A 1.569(10) . ?
C31A H31A 0.9600 . ?
C31A H31B 0.9600 . ?
C31A H31C 0.9600 . ?
C32A H32A 0.9600 . ?
C32A H32B 0.9600 . ?
C32A H32C 0.9600 . ?
C33A H33A 0.9600 . ?
C33A H33B 0.9600 . ?
C33A H33C 0.9600 . ?
C31B H31D 0.9600 . ?
C31B H31E 0.9600 . ?
C31B H31F 0.9600 . ?
C32B H32D 0.9600 . ?
C32B H32E 0.9600 . ?
C32B H32F 0.9600 . ?
C33B H33D 0.9600 . ?
C33B H33E 0.9600 . ?
C33B H33F 0.9600 . ?
O16 C34 1.296(5) . ?
O17 C34 1.230(5) . ?
C34 C35 1.529(6) . ?
C35 C38 1.513(6) . ?
C35 C37 1.515(7) . ?
C35 C36 1.527(5) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
N1 C43 1.327(6) . ?
N1 C39 1.336(5) . ?
C39 C40 1.389(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.357(8) . ?
C40 H40 0.9300 . ?
C41 C42 1.356(8) . ?
C41 H41 0.9300 . ?
C42 C43 1.372(7) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
O18 Mn2 1.885(2) 2 ?
O23 Mn8 1.926(3) 2 ?
O23 H23 0.862(19) . ?
N2 C44 1.335(5) . ?
N2 C48 1.344(5) . ?
C44 C45 1.357(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.386(6) . ?
C45 H45 0.9300 . ?
C46 C47 1.357(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.367(6) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
O24 C49 1.295(6) . ?
O24 H24 1.229(4) . ?
O25 C49 1.243(6) . ?
C49 C50 1.496(8) . ?
C50 C52 1.485(8) . ?
C50 C53 1.493(7) . ?
C50 C51 1.539(8) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
N3 C56 1.423(6) . ?
N3 C55 1.454(6) . ?
N3 C57 1.473(6) . ?
N3 C54 1.500(5) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
N4 C58 1.186(10) . ?
C58 C59 1.337(10) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
N5 C60 1.168(8) . ?
C60 C61 1.439(10) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
N6 C62 1.178(8) . ?
C62 C63 1.473(8) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?

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
O22 Mn1 O22 179.998(2) 2 . ?
O22 Mn1 O18 98.12(9) 2 . ?
O22 Mn1 O18 81.88(9) . . ?
O22 Mn1 O18 81.88(9) 2 2 ?
O22 Mn1 O18 98.12(9) . 2 ?
O18 Mn1 O18 180.0 . 2 ?
O22 Mn1 O9 97.56(9) 2 . ?
O22 Mn1 O9 82.44(9) . . ?
O18 Mn1 O9 103.06(9) . . ?
O18 Mn1 O9 76.94(9) 2 . ?
O22 Mn1 O9 82.44(9) 2 2 ?
O22 Mn1 O9 97.56(9) . 2 ?
O18 Mn1 O9 76.94(9) . 2 ?
O18 Mn1 O9 103.06(9) 2 2 ?
O9 Mn1 O9 180.0 . 2 ?
O22 Mn1 Mn7 40.32(6) 2 2 ?
O22 Mn1 Mn7 139.68(6) . 2 ?
O18 Mn1 Mn7 138.40(7) . 2 ?
O18 Mn1 Mn7 41.60(7) 2 2 ?
O9 Mn1 Mn7 87.97(6) . 2 ?
O9 Mn1 Mn7 92.03(6) 2 2 ?
O22 Mn1 Mn7 139.68(6) 2 . ?
O22 Mn1 Mn7 40.32(6) . . ?
O18 Mn1 Mn7 41.60(7) . . ?
O18 Mn1 Mn7 138.40(7) 2 . ?
O9 Mn1 Mn7 92.03(6) . . ?
O9 Mn1 Mn7 87.97(6) 2 . ?
Mn7 Mn1 Mn7 180.0 2 . ?
O22 Mn1 Mn2 93.41(7) 2 . ?
O22 Mn1 Mn2 86.59(7) . . ?
O18 Mn1 Mn2 142.39(7) . . ?
O18 Mn1 Mn2 37.61(7) 2 . ?
O9 Mn1 Mn2 39.70(6) . . ?
O9 Mn1 Mn2 140.30(6) 2 . ?
Mn7 Mn1 Mn2 62.419(16) 2 . ?
Mn7 Mn1 Mn2 117.580(16) . . ?
O22 Mn1 Mn2 86.59(7) 2 2 ?
O22 Mn1 Mn2 93.41(7) . 2 ?
O18 Mn1 Mn2 37.61(7) . 2 ?
O18 Mn1 Mn2 142.39(7) 2 2 ?
O9 Mn1 Mn2 140.30(6) . 2 ?
O9 Mn1 Mn2 39.70(6) 2 2 ?
Mn7 Mn1 Mn2 117.582(16) 2 2 ?
Mn7 Mn1 Mn2 62.419(16) . 2 ?
Mn2 Mn1 Mn2 180.0 . 2 ?
O22 Mn1 Mn6 34.67(7) 2 2 ?
O22 Mn1 Mn6 145.33(7) . 2 ?
O18 Mn1 Mn6 87.04(7) . 2 ?
O18 Mn1 Mn6 92.96(7) 2 2 ?
O9 Mn1 Mn6 132.18(6) . 2 ?
O9 Mn1 Mn6 47.82(6) 2 2 ?
Mn7 Mn1 Mn6 57.933(15) 2 2 ?
Mn7 Mn1 Mn6 122.068(15) . 2 ?
Mn2 Mn1 Mn6 120.252(15) . 2 ?
Mn2 Mn1 Mn6 59.748(15) 2 2 ?
O22 Mn1 Mn6 145.33(7) 2 . ?
O22 Mn1 Mn6 34.67(7) . . ?
O18 Mn1 Mn6 92.96(7) . . ?
O18 Mn1 Mn6 87.04(7) 2 . ?
O9 Mn1 Mn6 47.82(6) . . ?
O9 Mn1 Mn6 132.18(6) 2 . ?
Mn7 Mn1 Mn6 122.069(15) 2 . ?
Mn7 Mn1 Mn6 57.931(15) . . ?
Mn2 Mn1 Mn6 59.749(15) . . ?
Mn2 Mn1 Mn6 120.250(15) 2 . ?
Mn6 Mn1 Mn6 180.0 2 . ?
O19 Mn2 O18 91.84(10) . 2 ?
O19 Mn2 O7 87.01(10) . . ?
O18 Mn2 O7 178.46(10) 2 . ?
O19 Mn2 O9 178.50(11) . . ?
O18 Mn2 O9 87.21(10) 2 . ?
O7 Mn2 O9 93.91(10) . . ?
O19 Mn2 O21 94.39(10) . . ?
O18 Mn2 O21 95.35(10) 2 . ?
O7 Mn2 O21 85.76(10) . . ?
O9 Mn2 O21 86.86(10) . . ?
O19 Mn2 O8 88.25(10) . . ?
O18 Mn2 O8 87.58(11) 2 . ?
O7 Mn2 O8 91.36(11) . . ?
O9 Mn2 O8 90.55(10) . . ?
O21 Mn2 O8 175.98(11) . . ?
O19 Mn2 Mn1 130.07(8) . . ?
O18 Mn2 Mn1 38.54(6) 2 . ?
O7 Mn2 Mn1 142.71(7) . . ?
O9 Mn2 Mn1 49.11(7) . . ?
O21 Mn2 Mn1 87.29(7) . . ?
O8 Mn2 Mn1 93.34(7) . . ?
O19 Mn2 Mn7 88.54(8) . 2 ?
O18 Mn2 Mn7 37.30(7) 2 2 ?
O7 Mn2 Mn7 141.57(8) . 2 ?
O9 Mn2 Mn7 90.01(8) . 2 ?
O21 Mn2 Mn7 132.65(7) . 2 ?
O8 Mn2 Mn7 50.34(8) . 2 ?
Mn1 Mn2 Mn7 56.815(14) . 2 ?
O19 Mn2 Mn6 131.74(8) . . ?
O18 Mn2 Mn6 89.80(7) 2 . ?
O7 Mn2 Mn6 91.73(8) . . ?
O9 Mn2 Mn6 49.44(7) . . ?
O21 Mn2 Mn6 37.54(6) . . ?
O8 Mn2 Mn6 139.99(7) . . ?
Mn1 Mn2 Mn6 62.068(15) . . ?
Mn7 Mn2 Mn6 118.79(2) 2 . ?
O19 Mn2 Mn8 36.62(7) . . ?
O18 Mn2 Mn8 87.83(7) 2 . ?
O7 Mn2 Mn8 90.64(8) . . ?
O9 Mn2 Mn8 142.12(8) . . ?
O21 Mn2 Mn8 131.00(7) . . ?
O8 Mn2 Mn8 51.72(7) . . ?
Mn1 Mn2 Mn8 120.71(2) . . ?
Mn7 Mn2 Mn8 64.577(19) 2 . ?
Mn6 Mn2 Mn8 167.93(2) . . ?
O19 Mn2 Mn5 89.17(8) . . ?
O18 Mn2 Mn5 132.83(8) 2 . ?
O7 Mn2 Mn5 48.21(8) . . ?
O9 Mn2 Mn5 92.32(8) . . ?
O21 Mn2 Mn5 37.64(7) . . ?
O8 Mn2 Mn5 139.58(8) . . ?
Mn1 Mn2 Mn5 118.33(2) . . ?
Mn7 Mn2 Mn5 169.73(3) 2 . ?
Mn6 Mn2 Mn5 56.663(18) . . ?
Mn8 Mn2 Mn5 117.82(2) . . ?
O19 Mn2 Mn3 37.07(7) . . ?
O18 Mn2 Mn3 128.53(7) 2 . ?
O7 Mn2 Mn3 50.44(7) . . ?
O9 Mn2 Mn3 144.01(8) . . ?
O21 Mn2 Mn3 85.72(7) . . ?
O8 Mn2 Mn3 94.61(7) . . ?
Mn1 Mn2 Mn3 164.43(2) . . ?
Mn7 Mn2 Mn3 120.23(2) 2 . ?
Mn6 Mn2 Mn3 117.50(2) . . ?
Mn8 Mn2 Mn3 56.250(18) . . ?
Mn5 Mn2 Mn3 61.605(18) . . ?
O20 Mn3 O2 81.14(11) . . ?
O20 Mn3 O3 167.11(11) . . ?
O2 Mn3 O3 94.46(11) . . ?
O20 Mn3 O19 100.60(10) . . ?
O2 Mn3 O19 170.68(10) . . ?
O3 Mn3 O19 81.86(10) . . ?
O20 Mn3 O10 101.82(10) . . ?
O2 Mn3 O10 99.66(10) . . ?
O3 Mn3 O10 90.84(10) . . ?
O19 Mn3 O10 88.99(10) . . ?
O20 Mn3 O7 80.97(9) . . ?
O2 Mn3 O7 97.75(10) . . ?
O3 Mn3 O7 87.68(9) . . ?
O19 Mn3 O7 73.63(9) . . ?
O10 Mn3 O7 162.60(9) . . ?
O20 Mn3 Mn8 141.74(7) . . ?
O2 Mn3 Mn8 136.62(9) . . ?
O3 Mn3 Mn8 42.37(8) . . ?
O19 Mn3 Mn8 41.15(7) . . ?
O10 Mn3 Mn8 80.74(7) . . ?
O7 Mn3 Mn8 86.54(7) . . ?
O20 Mn3 Mn4 40.41(7) . . ?
O2 Mn3 Mn4 40.72(8) . . ?
O3 Mn3 Mn4 134.00(8) . . ?
O19 Mn3 Mn4 140.25(7) . . ?
O10 Mn3 Mn4 104.22(7) . . ?
O7 Mn3 Mn4 89.11(7) . . ?
Mn8 Mn3 Mn4 174.43(3) . . ?
O20 Mn3 Mn2 87.34(7) . . ?
O2 Mn3 Mn2 135.99(8) . . ?
O3 Mn3 Mn2 87.51(7) . . ?
O19 Mn3 Mn2 35.72(7) . . ?
O10 Mn3 Mn2 124.30(7) . . ?
O7 Mn3 Mn2 38.32(6) . . ?
Mn8 Mn3 Mn2 61.752(19) . . ?
Mn4 Mn3 Mn2 116.17(2) . . ?
O20 Mn3 Mn5 34.58(7) . . ?
O2 Mn3 Mn5 90.65(8) . . ?
O3 Mn3 Mn5 134.19(7) . . ?
O19 Mn3 Mn5 85.90(7) . . ?
O10 Mn3 Mn5 133.03(7) . . ?
O7 Mn3 Mn5 46.55(6) . . ?
Mn8 Mn3 Mn5 120.85(2) . . ?
Mn4 Mn3 Mn5 57.556(19) . . ?
Mn2 Mn3 Mn5 59.141(18) . . ?
O1 Mn4 O20 171.24(13) . . ?
O1 Mn4 O2 94.28(13) . . ?
O20 Mn4 O2 78.83(11) . . ?
O1 Mn4 O12 92.89(13) . . ?
O20 Mn4 O12 94.35(11) . . ?
O2 Mn4 O12 171.98(11) . . ?
O1 Mn4 O4 97.28(12) . . ?
O20 Mn4 O4 78.70(10) . . ?
O2 Mn4 O4 99.29(10) . . ?
O12 Mn4 O4 83.33(10) . . ?
O1 Mn4 N1 93.16(14) . . ?
O20 Mn4 N1 93.01(12) . . ?
O2 Mn4 N1 96.52(12) . . ?
O12 Mn4 N1 79.49(12) . . ?
O4 Mn4 N1 160.30(11) . . ?
O1 Mn4 Mn5 137.04(10) . . ?
O20 Mn4 Mn5 40.01(7) . . ?
O2 Mn4 Mn5 96.04(7) . . ?
O12 Mn4 Mn5 81.07(8) . . ?
O4 Mn4 Mn5 39.88(7) . . ?
N1 Mn4 Mn5 126.69(10) . . ?
O1 Mn4 Mn3 133.57(11) . . ?
O20 Mn4 Mn3 39.32(7) . . ?
O2 Mn4 Mn3 39.52(7) . . ?
O12 Mn4 Mn3 133.53(8) . . ?
O4 Mn4 Mn3 88.67(7) . . ?
N1 Mn4 Mn3 96.18(10) . . ?
Mn5 Mn4 Mn3 64.59(2) . . ?
O4 Mn5 O20 88.76(11) . . ?
O4 Mn5 O5 94.26(11) . . ?
O20 Mn5 O5 176.97(11) . . ?
O4 Mn5 O21 160.22(11) . . ?
O20 Mn5 O21 95.67(10) . . ?
O5 Mn5 O21 81.55(10) . . ?
O4 Mn5 O13 92.08(11) . . ?
O20 Mn5 O13 85.40(10) . . ?
O5 Mn5 O13 94.28(10) . . ?
O21 Mn5 O13 107.46(10) . . ?
O4 Mn5 O7 86.07(11) . . ?
O20 Mn5 O7 82.71(9) . . ?
O5 Mn5 O7 97.68(10) . . ?
O21 Mn5 O7 75.44(9) . . ?
O13 Mn5 O7 167.99(9) . . ?
O4 Mn5 Mn6 133.06(8) . . ?
O20 Mn5 Mn6 136.56(8) . . ?
O5 Mn5 Mn6 40.57(8) . . ?
O21 Mn5 Mn6 41.15(7) . . ?
O13 Mn5 Mn6 101.45(7) . . ?
O7 Mn5 Mn6 88.37(6) . . ?
O4 Mn5 Mn4 49.45(8) . . ?
O20 Mn5 Mn4 40.72(7) . . ?
O5 Mn5 Mn4 142.16(8) . . ?
O21 Mn5 Mn4 136.13(7) . . ?
O13 Mn5 Mn4 79.03(7) . . ?
O7 Mn5 Mn4 90.84(6) . . ?
Mn6 Mn5 Mn4 177.27(3) . . ?
O4 Mn5 Mn2 124.26(9) . . ?
O20 Mn5 Mn2 87.18(8) . . ?
O5 Mn5 Mn2 91.28(8) . . ?
O21 Mn5 Mn2 37.23(7) . . ?
O13 Mn5 Mn2 142.70(7) . . ?
O7 Mn5 Mn2 38.30(6) . . ?
Mn6 Mn5 Mn2 61.464(19) . . ?
Mn4 Mn5 Mn2 116.58(3) . . ?
O4 Mn5 Mn3 89.66(8) . . ?
O20 Mn5 Mn3 34.25(7) . . ?
O5 Mn5 Mn3 145.77(8) . . ?
O21 Mn5 Mn3 83.41(7) . . ?
O13 Mn5 Mn3 119.58(7) . . ?
O7 Mn5 Mn3 48.62(6) . . ?
Mn6 Mn5 Mn3 119.91(3) . . ?
Mn4 Mn5 Mn3 57.85(2) . . ?
Mn2 Mn5 Mn3 59.254(18) . . ?
O22 Mn6 O6 87.74(10) . . ?
O22 Mn6 O5 176.69(10) . . ?
O6 Mn6 O5 95.31(11) . . ?
O22 Mn6 O21 94.42(10) . . ?
O6 Mn6 O21 162.86(11) . . ?
O5 Mn6 O21 82.29(10) . . ?
O22 Mn6 O14 85.80(10) . . ?
O6 Mn6 O14 90.39(10) . . ?
O5 Mn6 O14 95.46(11) . . ?
O21 Mn6 O14 106.72(10) . . ?
O22 Mn6 O9 81.14(9) . . ?
O6 Mn6 O9 87.34(10) . . ?
O5 Mn6 O9 97.68(10) . . ?
O21 Mn6 O9 76.23(9) . . ?
O14 Mn6 O9 166.82(10) . . ?
O22 Mn6 Mn5 135.76(7) . . ?
O6 Mn6 Mn5 134.99(8) . . ?
O5 Mn6 Mn5 40.98(7) . . ?
O21 Mn6 Mn5 41.48(7) . . ?
O14 Mn6 Mn5 101.82(7) . . ?
O9 Mn6 Mn5 88.88(6) . . ?
O22 Mn6 Mn7 39.50(7) . . ?
O6 Mn6 Mn7 49.56(8) . . ?
O5 Mn6 Mn7 143.76(8) . . ?
O21 Mn6 Mn7 133.83(8) . . ?
O14 Mn6 Mn7 78.56(7) . . ?
O9 Mn6 Mn7 90.15(6) . . ?
Mn5 Mn6 Mn7 175.26(3) . . ?
O22 Mn6 Mn2 85.19(7) . . ?
O6 Mn6 Mn2 126.25(8) . . ?
O5 Mn6 Mn2 91.95(8) . . ?
O21 Mn6 Mn2 37.41(7) . . ?
O14 Mn6 Mn2 141.74(7) . . ?
O9 Mn6 Mn2 38.92(6) . . ?
Mn5 Mn6 Mn2 61.873(19) . . ?
Mn7 Mn6 Mn2 114.95(2) . . ?
O22 Mn6 Mn1 34.72(7) . . ?
O6 Mn6 Mn1 88.43(8) . . ?
O5 Mn6 Mn1 143.85(8) . . ?
O21 Mn6 Mn1 83.80(7) . . ?
O14 Mn6 Mn1 120.51(7) . . ?
O9 Mn6 Mn1 46.48(6) . . ?
Mn5 Mn6 Mn1 119.65(2) . . ?
Mn7 Mn6 Mn1 56.865(15) . . ?
Mn2 Mn6 Mn1 58.182(15) . . ?
O22 Mn7 O18 82.25(10) . . ?
O22 Mn7 O23 175.48(11) . . ?
O18 Mn7 O23 93.23(10) . . ?
O22 Mn7 O15 93.09(10) . . ?
O18 Mn7 O15 168.96(11) . . ?
O23 Mn7 O15 91.37(10) . . ?
O22 Mn7 O6 79.32(10) . . ?
O18 Mn7 O6 101.80(10) . . ?
O23 Mn7 O6 101.65(10) . . ?
O15 Mn7 O6 87.07(10) . . ?
O22 Mn7 O8 99.44(10) . 2 ?
O18 Mn7 O8 75.52(9) . 2 ?
O23 Mn7 O8 79.40(10) . 2 ?
O15 Mn7 O8 95.51(10) . 2 ?
O6 Mn7 O8 177.21(9) . 2 ?
O22 Mn7 Mn1 40.65(7) . . ?
O18 Mn7 Mn1 41.64(6) . . ?
O23 Mn7 Mn1 134.83(8) . . ?
O15 Mn7 Mn1 133.26(7) . . ?
O6 Mn7 Mn1 89.20(7) . . ?
O8 Mn7 Mn1 88.25(6) 2 . ?
O22 Mn7 Mn6 39.77(8) . . ?
O18 Mn7 Mn6 99.65(7) . . ?
O23 Mn7 Mn6 141.92(9) . . ?
O15 Mn7 Mn6 82.70(7) . . ?
O6 Mn7 Mn6 40.71(6) . . ?
O8 Mn7 Mn6 138.51(6) 2 . ?
Mn1 Mn7 Mn6 65.204(16) . . ?
O22 Mn7 Mn2 92.19(8) . 2 ?
O18 Mn7 Mn2 36.45(7) . 2 ?
O23 Mn7 Mn2 84.16(8) . 2 ?
O15 Mn7 Mn2 134.50(9) . 2 ?
O6 Mn7 Mn2 138.22(7) . 2 ?
O8 Mn7 Mn2 39.12(6) 2 2 ?
Mn1 Mn7 Mn2 60.765(15) . 2 ?
Mn6 Mn7 Mn2 125.86(2) . 2 ?
O16 Mn8 O19 169.72(12) . . ?
O16 Mn8 O23 94.18(12) . 2 ?
O19 Mn8 O23 94.35(10) . 2 ?
O16 Mn8 O3 89.20(12) . . ?
O19 Mn8 O3 81.43(10) . . ?
O23 Mn8 O3 169.60(10) 2 . ?
O16 Mn8 O11 93.75(11) . . ?
O19 Mn8 O11 90.61(10) . . ?
O23 Mn8 O11 98.70(10) 2 . ?
O3 Mn8 O11 90.87(10) . . ?
O16 Mn8 O8 101.61(10) . . ?
O19 Mn8 O8 74.60(9) . . ?
O23 Mn8 O8 78.20(10) 2 . ?
O3 Mn8 O8 91.49(10) . . ?
O11 Mn8 O8 164.49(9) . . ?
O16 Mn8 Mn3 129.91(9) . . ?
O19 Mn8 Mn3 41.67(7) . . ?
O23 Mn8 Mn3 135.88(8) 2 . ?
O3 Mn8 Mn3 41.40(7) . . ?
O11 Mn8 Mn3 81.92(7) . . ?
O8 Mn8 Mn3 89.77(7) . . ?
O16 Mn8 Mn2 140.16(8) . . ?
O19 Mn8 Mn2 35.71(6) . . ?
O23 Mn8 Mn2 84.02(8) 2 . ?
O3 Mn8 Mn2 87.08(8) . . ?
O11 Mn8 Mn2 125.94(7) . . ?
O8 Mn8 Mn2 38.96(6) . . ?
Mn3 Mn8 Mn2 61.998(19) . . ?
C1 O1 Mn4 124.2(3) . . ?
C3 O2 Mn3 129.1(3) . . ?
C3 O2 Mn4 129.9(2) . . ?
Mn3 O2 Mn4 99.76(11) . . ?
C5 O3 Mn3 121.8(2) . . ?
C5 O3 Mn8 129.7(3) . . ?
Mn3 O3 Mn8 96.22(11) . . ?
O1 C1 C2 115.8(4) . . ?
O1 C1 H1A 108.3 . . ?
C2 C1 H1A 108.3 . . ?
O1 C1 H1B 108.3 . . ?
C2 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C1 C2 C3 115.5(4) . . ?
C1 C2 H2A 108.4 . . ?
C3 C2 H2A 108.4 . . ?
C1 C2 H2B 108.4 . . ?
C3 C2 H2B 108.4 . . ?
H2A C2 H2B 107.5 . . ?
O2 C3 C2 106.6(4) . . ?
O2 C3 C6 108.4(3) . . ?
C2 C3 C6 112.2(4) . . ?
O2 C3 C4 108.2(3) . . ?
C2 C3 C4 111.1(4) . . ?
C6 C3 C4 110.3(4) . . ?
C5 C4 C3 118.1(4) . . ?
C5 C4 H4A 107.8 . . ?
C3 C4 H4A 107.8 . . ?
C5 C4 H4B 107.8 . . ?
C3 C4 H4B 107.8 . . ?
H4A C4 H4B 107.1 . . ?
O3 C5 C4 110.6(4) . . ?
O3 C5 H5A 109.5 . . ?
C4 C5 H5A 109.5 . . ?
O3 C5 H5B 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 O4 Mn5 119.3(2) . . ?
C7 O4 Mn4 128.7(2) . . ?
Mn5 O4 Mn4 90.67(11) . . ?
C9 O5 Mn6 130.0(2) . . ?
C9 O5 Mn5 130.6(2) . . ?
Mn6 O5 Mn5 98.45(12) . . ?
C11 O6 Mn6 119.5(2) . . ?
C11 O6 Mn7 133.2(2) . . ?
Mn6 O6 Mn7 89.72(10) . . ?
O4 C7 C8 112.7(3) . . ?
O4 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
O4 C7 H7B 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C7 C8 C9 116.8(3) . . ?
C7 C8 H8A 108.1 . . ?
C9 C8 H8A 108.1 . . ?
C7 C8 H8B 108.1 . . ?
C9 C8 H8B 108.1 . . ?
H8A C8 H8B 107.3 . . ?
O5 C9 C12 109.1(3) . . ?
O5 C9 C10 107.4(3) . . ?
C12 C9 C10 110.5(3) . . ?
O5 C9 C8 106.5(3) . . ?
C12 C9 C8 112.0(3) . . ?
C10 C9 C8 111.2(3) . . ?
C11 C10 C9 117.3(3) . . ?
C11 C10 H10A 108.0 . . ?
C9 C10 H10A 108.0 . . ?
C11 C10 H10B 108.0 . . ?
C9 C10 H10B 108.0 . . ?
H10A C10 H10B 107.2 . . ?
O6 C11 C10 113.3(3) . . ?
O6 C11 H11A 108.9 . . ?
C10 C11 H11A 108.9 . . ?
O6 C11 H11B 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 O7 Mn2 122.0(2) . . ?
C13 O7 Mn5 127.0(3) . . ?
Mn2 O7 Mn5 93.49(10) . . ?
C13 O7 Mn3 127.3(2) . . ?
Mn2 O7 Mn3 91.24(10) . . ?
Mn5 O7 Mn3 84.83(8) . . ?
C15 O8 Mn2 119.1(2) . . ?
C15 O8 Mn7 127.9(2) . 2 ?
Mn2 O8 Mn7 90.53(10) . 2 ?
C15 O8 Mn8 131.1(2) . . ?
Mn2 O8 Mn8 89.32(9) . . ?
Mn7 O8 Mn8 86.78(9) 2 . ?
C17 O9 Mn2 120.5(2) . . ?
C17 O9 Mn1 132.3(3) . . ?
Mn2 O9 Mn1 91.19(10) . . ?
C17 O9 Mn6 124.0(2) . . ?
Mn2 O9 Mn6 91.63(9) . . ?
Mn1 O9 Mn6 85.70(8) . . ?
C14A C13 O7 115.8(5) . . ?
C14A C13 C14B 52.8(5) . . ?
O7 C13 C14B 106.4(4) . . ?
C14A C13 H13A 108.3 . . ?
O7 C13 H13A 108.3 . . ?
C14B C13 H13A 145.2 . . ?
C14A C13 H13B 108.3 . . ?
O7 C13 H13B 108.3 . . ?
C14B C13 H13B 62.4 . . ?
H13A C13 H13B 107.4 . . ?
C14A C13 H13C 133.6 . . ?
O7 C13 H13C 110.4 . . ?
C14B C13 H13C 110.4 . . ?
H13A C13 H13C 58.3 . . ?
H13B C13 H13C 50.9 . . ?
C14A C13 H13D 58.4 . . ?
O7 C13 H13D 110.4 . . ?
C14B C13 H13D 110.4 . . ?
H13A C13 H13D 54.6 . . ?
H13B C13 H13D 140.8 . . ?
H13C C13 H13D 108.6 . . ?
C13 C14A C15 116.8(6) . . ?
C13 C14A H14A 108.1 . . ?
C15 C14A H14A 108.1 . . ?
C13 C14A H14B 108.1 . . ?
C15 C14A H14B 108.1 . . ?
H14A C14A H14B 107.3 . . ?
C15 C14B C13 112.0(4) . . ?
C15 C14B C17 111.7(4) . . ?
C13 C14B C17 117.5(5) . . ?
C15 C14B H14C 104.8 . . ?
C13 C14B H14C 104.8 . . ?
C17 C14B H14C 104.8 . . ?
C18A C15 C14B 136.0(6) . . ?
C18A C15 O8 113.2(6) . . ?
C14B C15 O8 109.5(4) . . ?
C14B C15 C18B 119.9(4) . . ?
O8 C15 C18B 106.2(4) . . ?
C18A C15 C16A 113.6(6) . . ?
C14B C15 C16A 57.2(5) . . ?
O8 C15 C16A 111.2(5) . . ?
C18B C15 C16A 140.7(5) . . ?
C18A C15 C16B 67.8(6) . . ?
C14B C15 C16B 109.4(4) . . ?
O8 C15 C16B 106.5(4) . . ?
C18B C15 C16B 104.5(5) . . ?
C16A C15 C16B 53.7(5) . . ?
C18A C15 C14A 100.8(6) . . ?
C14B C15 C14A 53.4(4) . . ?
O8 C15 C14A 110.4(5) . . ?
C18B C15 C14A 69.5(4) . . ?
C16A C15 C14A 107.0(6) . . ?
C16B C15 C14A 142.8(5) . . ?
C17 C16A C15 113.6(6) . . ?
C17 C16A H16A 108.8 . . ?
C15 C16A H16A 108.8 . . ?
C17 C16A H16B 108.8 . . ?
C15 C16A H16B 108.8 . . ?
H16A C16A H16B 107.7 . . ?
C15 C16A H17C 151.8 . . ?
H16A C16A H17C 79.4 . . ?
H16B C16A H17C 93.3 . . ?
C15 C16B H16C 109.5 . . ?
C15 C16B H16D 109.5 . . ?
H16C C16B H16D 109.5 . . ?
C15 C16B H16E 109.5 . . ?
H16C C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
O9 C17 C16A 109.3(5) . . ?
O9 C17 C14B 107.9(4) . . ?
C16A C17 C14B 56.8(4) . . ?
O9 C17 H17A 109.8 . . ?
C16A C17 H17A 109.8 . . ?
C14B C17 H17A 142.3 . . ?
O9 C17 H17B 109.8 . . ?
C16A C17 H17B 109.8 . . ?
C14B C17 H17B 56.8 . . ?
H17A C17 H17B 108.3 . . ?
O9 C17 H17C 110.3 . . ?
C16A C17 H17C 58.1 . . ?
C14B C17 H17C 111.7 . . ?
H17A C17 H17C 54.6 . . ?
H17B C17 H17C 139.8 . . ?
O9 C17 H17D 109.4 . . ?
C16A C17 H17D 141.2 . . ?
C14B C17 H17D 109.0 . . ?
H17A C17 H17D 56.9 . . ?
H17B C17 H17D 54.5 . . ?
H17C C17 H17D 108.4 . . ?
C15 C18A H18A 109.5 . . ?
C15 C18A H18B 109.5 . . ?
C15 C18A H18C 109.5 . . ?
C15 C18B H18D 109.5 . . ?
C15 C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C15 C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C19 O10 Mn3 126.1(2) . . ?
C19 O11 Mn8 125.9(3) . . ?
O11 C19 O10 125.4(3) . . ?
O11 C19 C20 117.3(4) . . ?
O10 C19 C20 117.3(3) . . ?
C21 C20 C19 111.1(3) . . ?
C21 C20 C23 110.7(3) . . ?
C19 C20 C23 107.7(3) . . ?
C21 C20 C22 109.9(3) . . ?
C19 C20 C22 107.9(3) . . ?
C23 C20 C22 109.4(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 O12 Mn4 127.6(3) . . ?
C24 O13 Mn5 123.7(3) . . ?
O13 C24 O12 124.9(4) . . ?
O13 C24 C25 119.1(4) . . ?
O12 C24 C25 115.9(4) . . ?
C28 C25 C27 112.4(5) . . ?
C28 C25 C24 112.1(4) . . ?
C27 C25 C24 111.4(4) . . ?
C28 C25 C26 107.8(4) . . ?
C27 C25 C26 106.5(4) . . ?
C24 C25 C26 106.3(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 O14 Mn6 124.1(2) . . ?
C29 O15 Mn7 128.4(3) . . ?
O14 C29 O15 125.3(4) . . ?
O14 C29 C30 118.9(3) . . ?
O15 C29 C30 115.8(4) . . ?
C31B C30 C32B 128.4(8) . . ?
C31B C30 C33B 109.7(10) . . ?
C32B C30 C33B 71.4(8) . . ?
C32B C30 C31A 114.9(6) . . ?
C33B C30 C31A 141.1(8) . . ?
C31B C30 C32A 114.2(8) . . ?
C33B C30 C32A 100.2(8) . . ?
C31A C30 C32A 89.7(6) . . ?
C31B C30 C29 114.7(7) . . ?
C32B C30 C29 114.6(6) . . ?
C33B C30 C29 104.3(6) . . ?
C31A C30 C29 106.5(4) . . ?
C32A C30 C29 112.2(6) . . ?
C31B C30 C33A 69.2(8) . . ?
C32B C30 C33A 109.6(7) . . ?
C31A C30 C33A 103.7(6) . . ?
C32A C30 C33A 133.1(7) . . ?
C29 C30 C33A 106.7(5) . . ?
C30 C31A H31A 109.5 . . ?
C30 C31A H31B 109.5 . . ?
C30 C31A H31C 109.5 . . ?
C30 C32A H32A 109.5 . . ?
C30 C32A H32B 109.5 . . ?
C30 C32A H32C 109.5 . . ?
C30 C33A H33A 109.5 . . ?
C30 C33A H33B 109.5 . . ?
C30 C33A H33C 109.5 . . ?
C30 C31B H31D 109.5 . . ?
C30 C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C30 C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C30 C32B H32D 109.5 . . ?
C30 C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C30 C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C30 C33B H33D 109.5 . . ?
C30 C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C30 C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C34 O16 Mn8 129.7(3) . . ?
O17 C34 O16 124.3(4) . . ?
O17 C34 C35 122.1(4) . . ?
O16 C34 C35 113.5(4) . . ?
C38 C35 C37 110.9(4) . . ?
C38 C35 C36 109.0(4) . . ?
C37 C35 C36 109.7(4) . . ?
C38 C35 C34 110.9(4) . . ?
C37 C35 C34 110.0(4) . . ?
C36 C35 C34 106.2(3) . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C43 N1 C39 117.2(4) . . ?
C43 N1 Mn4 123.0(3) . . ?
C39 N1 Mn4 118.6(3) . . ?
N1 C39 C40 122.0(6) . . ?
N1 C39 H39 119.0 . . ?
C40 C39 H39 119.0 . . ?
C41 C40 C39 119.5(5) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C40 C41 C42 118.6(6) . . ?
C40 C41 H41 120.7 . . ?
C42 C41 H41 120.7 . . ?
C41 C42 C43 119.4(6) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
N1 C43 C42 123.3(5) . . ?
N1 C43 H43 118.4 . . ?
C42 C43 H43 118.4 . . ?
Mn2 O18 Mn7 106.25(11) 2 . ?
Mn2 O18 Mn1 103.85(11) 2 . ?
Mn7 O18 Mn1 96.76(10) . . ?
Mn2 O19 Mn8 107.68(11) . . ?
Mn2 O19 Mn3 107.21(12) . . ?
Mn8 O19 Mn3 97.18(10) . . ?
Mn3 O20 Mn5 111.17(12) . . ?
Mn3 O20 Mn4 100.27(11) . . ?
Mn5 O20 Mn4 99.27(11) . . ?
Mn2 O21 Mn6 105.05(10) . . ?
Mn2 O21 Mn5 105.13(11) . . ?
Mn6 O21 Mn5 97.38(11) . . ?
Mn7 O22 Mn6 100.72(11) . . ?
Mn7 O22 Mn1 99.03(10) . . ?
Mn6 O22 Mn1 110.61(12) . . ?
Mn8 O23 Mn7 115.14(13) 2 . ?
Mn8 O23 H23 103(3) 2 . ?
Mn7 O23 H23 103(3) . . ?
C44 N2 C48 115.4(4) . . ?
N2 C44 C45 124.9(4) . . ?
N2 C44 H44 117.5 . . ?
C45 C44 H44 117.5 . . ?
C44 C45 C46 118.1(4) . . ?
C44 C45 H45 120.9 . . ?
C46 C45 H45 120.9 . . ?
C47 C46 C45 118.6(4) . . ?
C47 C46 H46 120.7 . . ?
C45 C46 H46 120.7 . . ?
C46 C47 C48 119.3(4) . . ?
C46 C47 H47 120.3 . . ?
C48 C47 H47 120.3 . . ?
N2 C48 C47 123.6(4) . . ?
N2 C48 H48 118.2 . . ?
C47 C48 H48 118.2 . . ?
O25 C49 O24 123.3(6) . . ?
O25 C49 C50 121.7(6) . . ?
O24 C49 C50 114.9(6) . . ?
C52 C50 C49 106.7(6) . . ?
C52 C50 C53 110.1(6) . . ?
C49 C50 C53 112.6(5) . . ?
C52 C50 C51 108.6(6) . . ?
C49 C50 C51 108.1(5) . . ?
C53 C50 C51 110.4(6) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C56 N3 C55 109.9(5) . . ?
C56 N3 C57 108.2(5) . . ?
C55 N3 C57 111.2(5) . . ?
C56 N3 C54 108.2(4) . . ?
C55 N3 C54 109.8(4) . . ?
C57 N3 C54 109.4(4) . . ?
N3 C54 H54A 109.5 . . ?
N3 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N3 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N3 C55 H55A 109.5 . . ?
N3 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N3 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N3 C56 H56A 109.5 . . ?
N3 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N3 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N3 C57 H57A 109.5 . . ?
N3 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
N3 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N4 C58 C59 178.6(11) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N5 C60 C61 176.0(12) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N6 C62 C63 173(3) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.088


# start Validation Reply Form

_vrf_PLAT220_sz494               
;
RESPONSE:  This is due to the disorder of the t-butyl group  
of some pivalic ligands of the complex. 
;

_vrf_PLAT077_sz494               
;
RESPONSE: This is due to partially occupied solvent sites 
(acetonitrile molecules). 
;
_vrf_PLAT413_sz494               
;
RESPONSE: This short intermolecular contact is a consequence 
of the disorder of the t-butyl group of a pivalic ligand (modelled in 
two orientations) located close to a pivalic solvent molecule.   
;

_vrf_PLAT303_sz494               
;
RESPONSE: Two symmetry-related lattice pivalic molecules share 
(in the form of a very strong linear H-bond) hydrogen atom H24 
(lying on a symmetry centre) located midway between the two hydroxyl 
O atoms involved.  
;

# end Validation Reply Form  


_database_code_depnum_ccdc_archive 'CCDC 996833'
