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

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#                                CCDC 
# 
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#  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.
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#  fide research purposes only. It may contain copyright material
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data_v_34_d36b1_sq

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H102 Mn6 N4 O24'
_chemical_formula_weight         1617.12

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           monoclinic
_symmetry_space_group_name_H-M   C2

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

_cell_length_a                   23.933(3)
_cell_length_b                   18.5408(16)
_cell_length_c                   22.9605(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.960(11)
_cell_angle_gamma                90.00
_cell_volume                     9635.8(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3394
_cell_measurement_theta_min      2.9089
_cell_measurement_theta_max      28.7518

_exptl_crystal_description       prizm
_exptl_crystal_colour            red-brown
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3376
_exptl_absorpt_coefficient_mu    0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7142
_exptl_absorpt_correction_T_max  0.9009
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 A X-ray quality crystal was selected under ambient conditions
and covered with PARATONE oil.
The data collection were performed on Xcalibur E CCD diffractometer
with the detector to crystal distance of 45mm.
The crystal of revealed the racemic twinning, so, the structure 
has been refined as racemic twin (TWIN matrix -1 0 0  0 -1 0  0 0 -1).
he refinement results in BASF=0.51754. Flack parameter does not 
applicable in this case and no conclusions about the absolute 
structure are justified. Flack parameter formally equals 0.52(3),
i.e. is the same as a BASF and detected the equal amount of twining
components.
Restrains have been applied for to tert-butyl groups of pivalate
ligands on the surface of clusters. These groups point inside the
empty voids with the only traces of solvents and demonstrate the
enhanced thermal motion compare with cluster core. To obtain
reasonable geometrical parameters and avoid 'non positive definite'
atoms the restrains assuming that chemically equivalent bonds should
have about the same length as well as the bonded atoms should have the
similar thermal motion. This approach allowed us keep anisotropic 
refinement for all non-hydrogen atoms. 
;

_diffrn_ambient_temperature      293(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  'Xcalibur, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 15.9914
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13185
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_sigmaI/netI    0.2008
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         24.15
_reflns_number_total             12141
_reflns_number_gt                5439
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0807P)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       none

_refine_ls_number_reflns         12141
_refine_ls_number_parameters     866
_refine_ls_number_restraints     918
_refine_ls_R_factor_all          0.1807
_refine_ls_R_factor_gt           0.0766
_refine_ls_wR_factor_ref         0.1876
_refine_ls_wR_factor_gt          0.1664
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.002
_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 0.68588(9) 0.27504(10) 0.21950(7) 0.0452(5) Uani 1 1 d . . .
Mn2 Mn 0.80904(9) 0.25219(10) 0.27350(8) 0.0487(6) Uani 1 1 d . . .
Mn3 Mn 0.78571(9) 0.35374(11) 0.15548(7) 0.0554(6) Uani 1 1 d . . .
Mn4 Mn 0.74352(9) 0.41811(11) 0.28923(8) 0.0553(6) Uani 1 1 d . . .
Mn5 Mn 0.74195(10) 0.16861(11) 0.35236(9) 0.0646(7) Uani 1 1 d . . .
Mn6 Mn 0.71602(10) 0.11604(12) 0.18930(9) 0.0614(6) Uani 1 1 d . . .
O1 O 0.7571(4) 0.3269(4) 0.2336(3) 0.056(3) Uani 1 1 d . . .
O2 O 0.7378(4) 0.1980(4) 0.2589(3) 0.056(3) Uani 1 1 d . . .
O3 O 0.6830(4) 0.2208(5) 0.1317(3) 0.052(2) Uani 1 1 d . . .
O4 O 0.7125(4) 0.3117(6) 0.0828(3) 0.069(3) Uani 1 1 d . . .
O5 O 0.6344(4) 0.3532(6) 0.1704(3) 0.055(2) Uani 1 1 d . . .
O6 O 0.6645(4) 0.4525(5) 0.2203(4) 0.062(3) Uani 1 1 d . . .
O7 O 0.6792(4) 0.3315(4) 0.3041(3) 0.052(2) Uani 1 1 d . . .
O8 O 0.6734(5) 0.2377(5) 0.3627(4) 0.076(3) Uani 1 1 d . . .
O9 O 0.6152(4) 0.2205(5) 0.2169(4) 0.057(3) Uani 1 1 d . . .
O10 O 0.6239(4) 0.1124(5) 0.1806(3) 0.060(2) Uani 1 1 d . . .
O11 O 0.8071(4) 0.2690(5) 0.3704(3) 0.067(3) Uani 1 1 d . . .
O12 O 0.8091(5) 0.3910(6) 0.3727(4) 0.080(4) Uani 1 1 d . . .
O13 O 0.8808(4) 0.3124(5) 0.2956(4) 0.067(3) Uani 1 1 d . . .
O14 O 0.8744(4) 0.3729(5) 0.2121(4) 0.076(3) Uani 1 1 d . . .
O15 O 0.8608(4) 0.1689(5) 0.3065(4) 0.070(3) Uani 1 1 d . . .
O16 O 0.8253(4) 0.1119(5) 0.3692(3) 0.065(3) Uani 1 1 d . . .
O17 O 0.8204(4) 0.2322(6) 0.1805(4) 0.064(3) Uani 1 1 d . . .
O18 O 0.7950(4) 0.1191(6) 0.1678(4) 0.072(3) Uani 1 1 d . . .
O19 O 0.7606(4) 0.4613(5) 0.1541(4) 0.069(3) Uani 1 1 d . . .
O20 O 0.7911(4) 0.4947(5) 0.2542(4) 0.070(3) Uani 1 1 d . . .
O21 O 0.6969(5) 0.0699(6) 0.3190(4) 0.081(3) Uani 1 1 d . . .
O22 O 0.7289(4) 0.0271(5) 0.2468(4) 0.081(3) Uani 1 1 d . . .
C1 C 0.6818(5) 0.2593(8) 0.0828(4) 0.057(4) Uani 1 1 d D . .
C2 C 0.6360(6) 0.2329(8) 0.0216(5) 0.077(5) Uani 1 1 d D . .
C3 C 0.5803(6) 0.2083(12) 0.0291(6) 0.151(10) Uani 1 1 d D . .
H3A H 0.5675 0.2430 0.0531 0.227 Uiso 1 1 d R . .
H3B H 0.5878 0.1631 0.0505 0.227 Uiso 1 1 d R . .
H3C H 0.5502 0.2021 -0.0101 0.227 Uiso 1 1 d R . .
C4 C 0.6608(9) 0.1710(11) -0.0019(8) 0.210(14) Uani 1 1 d D . .
H4A H 0.6734 0.1344 0.0292 0.315 Uiso 1 1 d R . .
H4B H 0.6940 0.1871 -0.0132 0.315 Uiso 1 1 d R . .
H4C H 0.6313 0.1516 -0.0375 0.315 Uiso 1 1 d R . .
C5 C 0.6220(11) 0.2943(10) -0.0222(7) 0.215(14) Uani 1 1 d D . .
H5A H 0.6549 0.3035 -0.0363 0.322 Uiso 1 1 calc R . .
H5B H 0.6141 0.3365 -0.0018 0.322 Uiso 1 1 calc R . .
H5C H 0.5878 0.2828 -0.0567 0.322 Uiso 1 1 calc R . .
C6 C 0.6309(5) 0.4212(8) 0.1795(5) 0.047(3) Uani 1 1 d DU . .
C7 C 0.5775(6) 0.4571(8) 0.1332(6) 0.088(5) Uani 1 1 d DU . .
C8 C 0.5622(8) 0.5255(9) 0.1579(9) 0.181(12) Uani 1 1 d D . .
H8A H 0.5311 0.5468 0.1247 0.272 Uiso 1 1 d R . .
H8B H 0.5957 0.5573 0.1699 0.272 Uiso 1 1 d R . .
H8C H 0.5485 0.5177 0.1924 0.272 Uiso 1 1 d R . .
C9 C 0.5957(9) 0.4770(13) 0.0784(8) 0.192(12) Uani 1 1 d D . .
H9A H 0.5670 0.5073 0.0500 0.288 Uiso 1 1 d R . .
H9B H 0.5991 0.4325 0.0586 0.288 Uiso 1 1 d R . .
H9C H 0.6332 0.5010 0.0917 0.288 Uiso 1 1 d R . .
C10 C 0.5221(6) 0.4132(10) 0.1131(9) 0.163(9) Uani 1 1 d D . .
H10A H 0.5143 0.3897 0.1469 0.244 Uiso 1 1 d R . .
H10B H 0.5248 0.3777 0.0836 0.244 Uiso 1 1 d R . .
H10C H 0.4907 0.4463 0.0937 0.244 Uiso 1 1 d R . .
C11 C 0.6601(6) 0.2987(9) 0.3432(5) 0.065(5) Uani 1 1 d D . .
C12 C 0.6210(6) 0.3427(8) 0.3706(6) 0.094(5) Uani 1 1 d D . .
C13 C 0.6611(8) 0.3770(12) 0.4282(8) 0.185(12) Uani 1 1 d D . .
H13A H 0.6387 0.3909 0.4542 0.278 Uiso 1 1 d R . .
H13B H 0.6783 0.4190 0.4164 0.278 Uiso 1 1 d R . .
H13C H 0.6919 0.3444 0.4502 0.278 Uiso 1 1 d R . .
C14 C 0.5905(9) 0.4023(10) 0.3296(9) 0.185(12) Uani 1 1 d D . .
H14A H 0.5704 0.4328 0.3502 0.278 Uiso 1 1 d R . .
H14B H 0.5622 0.3811 0.2940 0.278 Uiso 1 1 d R . .
H14C H 0.6183 0.4305 0.3171 0.278 Uiso 1 1 d R . .
C15 C 0.5793(9) 0.2930(10) 0.3865(9) 0.176(11) Uani 1 1 d D . .
H15A H 0.6023 0.2624 0.4193 0.265 Uiso 1 1 d R . .
H15B H 0.5565 0.2639 0.3526 0.265 Uiso 1 1 d R . .
H15C H 0.5533 0.3221 0.4009 0.265 Uiso 1 1 d R . .
C16 C 0.5970(5) 0.1573(7) 0.1978(5) 0.045(3) Uani 1 1 d D . .
C17 C 0.5341(5) 0.1411(6) 0.2004(5) 0.059(4) Uani 1 1 d D . .
C18 C 0.5068(6) 0.0801(8) 0.1569(6) 0.097(6) Uani 1 1 d D . .
H18A H 0.5119 0.0882 0.1177 0.146 Uiso 1 1 d R . .
H18B H 0.4654 0.0776 0.1517 0.146 Uiso 1 1 d R . .
H18C H 0.5254 0.0355 0.1740 0.146 Uiso 1 1 d R . .
C19 C 0.5386(7) 0.1215(9) 0.2639(5) 0.099(5) Uani 1 1 d D . .
H19A H 0.5374 0.1639 0.2875 0.148 Uiso 1 1 d R . .
H19B H 0.5749 0.0961 0.2828 0.148 Uiso 1 1 d R . .
H19C H 0.5059 0.0907 0.2625 0.148 Uiso 1 1 d R . .
C20 C 0.4957(6) 0.2061(8) 0.1789(8) 0.138(8) Uani 1 1 d D . .
H20A H 0.4575 0.1967 0.1824 0.207 Uiso 1 1 d R . .
H20B H 0.4915 0.2164 0.1367 0.207 Uiso 1 1 d R . .
H20C H 0.5132 0.2468 0.2041 0.207 Uiso 1 1 d R . .
C21 C 0.8209(6) 0.3316(10) 0.3972(5) 0.072(5) Uani 1 1 d D . .
C22 C 0.8597(6) 0.3262(9) 0.4667(5) 0.108(6) Uani 1 1 d DU . .
C23 C 0.9056(8) 0.2704(10) 0.4750(6) 0.159(9) Uani 1 1 d DU . .
H23A H 0.9437 0.2930 0.4863 0.239 Uiso 1 1 d R . .
H23B H 0.8980 0.2458 0.4364 0.239 Uiso 1 1 d R . .
H23C H 0.9049 0.2362 0.5062 0.239 Uiso 1 1 d R . .
C24 C 0.8218(8) 0.3050(12) 0.5031(6) 0.176(11) Uani 1 1 d D . .
H24A H 0.8136 0.2542 0.4993 0.264 Uiso 1 1 d R . .
H24B H 0.7857 0.3315 0.4866 0.264 Uiso 1 1 d R . .
H24C H 0.8400 0.3171 0.5457 0.264 Uiso 1 1 d R . .
C25 C 0.8890(9) 0.3967(9) 0.4860(8) 0.179(10) Uani 1 1 d DU . .
H25A H 0.8595 0.4312 0.4872 0.269 Uiso 1 1 d R . .
H25B H 0.9061 0.4107 0.4553 0.269 Uiso 1 1 d R . .
H25C H 0.9192 0.3947 0.5255 0.269 Uiso 1 1 d R . .
C26 C 0.9005(5) 0.3559(7) 0.2658(6) 0.063(4) Uani 1 1 d D . .
C27 C 0.9640(6) 0.3829(8) 0.2991(6) 0.102(6) Uani 1 1 d DU . .
C28 C 1.0032(7) 0.3272(9) 0.3371(8) 0.145(8) Uani 1 1 d DU . .
H28A H 1.0048 0.3300 0.3794 0.217 Uiso 1 1 d R . .
H28B H 1.0419 0.3350 0.3345 0.217 Uiso 1 1 d R . .
H28C H 0.9893 0.2803 0.3210 0.217 Uiso 1 1 d R . .
C29 C 0.9577(9) 0.4388(12) 0.3433(11) 0.250(17) Uani 1 1 d DU . .
H29A H 0.9248 0.4292 0.3575 0.375 Uiso 1 1 d R . .
H29B H 0.9526 0.4852 0.3236 0.375 Uiso 1 1 d R . .
H29C H 0.9936 0.4386 0.3777 0.375 Uiso 1 1 d R . .
C30 C 0.9905(8) 0.4126(13) 0.2525(8) 0.196(13) Uani 1 1 d DU . .
H30A H 0.9595 0.4279 0.2162 0.295 Uiso 1 1 d R . .
H30B H 1.0154 0.3785 0.2414 0.295 Uiso 1 1 d R . .
H30C H 1.0135 0.4537 0.2719 0.295 Uiso 1 1 d R . .
C31 C 0.8626(5) 0.1224(7) 0.3457(5) 0.058(4) Uani 1 1 d D . .
C32 C 0.9178(7) 0.0750(8) 0.3681(6) 0.104(6) Uani 1 1 d DU . .
C33 C 0.9720(7) 0.1180(10) 0.3772(10) 0.206(13) Uani 1 1 d D . .
H33A H 0.9665 0.1568 0.3482 0.309 Uiso 1 1 d R . .
H33B H 1.0040 0.0880 0.3752 0.309 Uiso 1 1 d R . .
H33C H 0.9810 0.1373 0.4180 0.309 Uiso 1 1 d R . .
C34 C 0.9248(9) 0.0354(11) 0.4276(8) 0.191(13) Uani 1 1 d D . .
H34A H 0.8873 0.0295 0.4339 0.287 Uiso 1 1 d R . .
H34B H 0.9524 0.0567 0.4636 0.287 Uiso 1 1 d R . .
H34C H 0.9392 -0.0108 0.4201 0.287 Uiso 1 1 d R . .
C35 C 0.9111(9) 0.0204(11) 0.3199(9) 0.251(17) Uani 1 1 d DU . .
H35A H 0.8860 -0.0200 0.3201 0.377 Uiso 1 1 d R . .
H35B H 0.9498 0.0034 0.3227 0.377 Uiso 1 1 d R . .
H35C H 0.8947 0.0471 0.2824 0.377 Uiso 1 1 d R . .
C36 C 0.8250(6) 0.1721(10) 0.1614(5) 0.066(4) Uani 1 1 d D . .
C37 C 0.8650(7) 0.1569(9) 0.1235(7) 0.104(6) Uani 1 1 d D . .
C38 C 0.8755(9) 0.0796(9) 0.1123(11) 0.192(12) Uani 1 1 d D . .
H38A H 0.9143 0.0748 0.1091 0.289 Uiso 1 1 d R . .
H38B H 0.8468 0.0618 0.0753 0.289 Uiso 1 1 d R . .
H38C H 0.8731 0.0523 0.1469 0.289 Uiso 1 1 d R . .
C39 C 0.8435(9) 0.1911(13) 0.0624(7) 0.200(13) Uani 1 1 d D . .
H39A H 0.8657 0.1764 0.0363 0.299 Uiso 1 1 d R . .
H39B H 0.8441 0.2427 0.0656 0.299 Uiso 1 1 d R . .
H39C H 0.8035 0.1748 0.0451 0.299 Uiso 1 1 d R . .
C40 C 0.9243(8) 0.1865(13) 0.1586(9) 0.184(11) Uani 1 1 d D . .
H40A H 0.9480 0.1900 0.1322 0.276 Uiso 1 1 d R . .
H40B H 0.9437 0.1561 0.1931 0.276 Uiso 1 1 d R . .
H40C H 0.9188 0.2337 0.1731 0.276 Uiso 1 1 d R . .
C41 C 0.7761(6) 0.5059(7) 0.1948(6) 0.059(4) Uani 1 1 d D . .
C42 C 0.7805(7) 0.5845(7) 0.1767(6) 0.098(6) Uani 1 1 d D . .
C43 C 0.7464(10) 0.6335(9) 0.2044(9) 0.179(11) Uani 1 1 d D . .
H43A H 0.7658 0.6450 0.2470 0.268 Uiso 1 1 d R . .
H43B H 0.7093 0.6104 0.1999 0.268 Uiso 1 1 d R . .
H43C H 0.7395 0.6771 0.1805 0.268 Uiso 1 1 d R . .
C44 C 0.7548(12) 0.5964(11) 0.1095(6) 0.236(17) Uani 1 1 d D . .
H44A H 0.7702 0.5664 0.0842 0.354 Uiso 1 1 d R . .
H44B H 0.7624 0.6461 0.1030 0.354 Uiso 1 1 d R . .
H44C H 0.7129 0.5890 0.0987 0.354 Uiso 1 1 d R . .
C45 C 0.8433(8) 0.6046(11) 0.1967(12) 0.239(14) Uani 1 1 d DU . .
H45A H 0.8554 0.6089 0.1609 0.359 Uiso 1 1 d R . .
H45B H 0.8650 0.5665 0.2225 0.359 Uiso 1 1 d R . .
H45C H 0.8508 0.6492 0.2192 0.359 Uiso 1 1 d R . .
C46 C 0.7087(6) 0.0201(7) 0.2914(6) 0.060(4) Uani 1 1 d D . .
C47 C 0.6973(9) -0.0564(8) 0.3111(8) 0.135(8) Uani 1 1 d DU . .
C48 C 0.6640(10) -0.0553(12) 0.3552(11) 0.212(13) Uani 1 1 d DU . .
H48A H 0.6897 -0.0468 0.3964 0.318 Uiso 1 1 d R . .
H48B H 0.6445 -0.1009 0.3534 0.318 Uiso 1 1 d R . .
H48C H 0.6350 -0.0176 0.3432 0.318 Uiso 1 1 d R . .
C49 C 0.7550(10) -0.0890(12) 0.3448(15) 0.30(2) Uani 1 1 d DU . .
H49A H 0.7712 -0.1138 0.3173 0.445 Uiso 1 1 d R . .
H49B H 0.7485 -0.1227 0.3737 0.445 Uiso 1 1 d R . .
H49C H 0.7821 -0.0524 0.3667 0.445 Uiso 1 1 d R . .
C50 C 0.6600(13) -0.0969(11) 0.2568(10) 0.232(15) Uani 1 1 d D . .
H50A H 0.6815 -0.1147 0.2311 0.349 Uiso 1 1 d R . .
H50B H 0.6283 -0.0665 0.2330 0.349 Uiso 1 1 d R . .
H50C H 0.6441 -0.1368 0.2730 0.349 Uiso 1 1 d R . .
O24 O 0.7306(5) 0.5063(6) 0.3513(4) 0.087(3) Uani 1 1 d D . .
N3 N 0.7603(6) 0.6288(7) 0.5535(4) 0.074(4) Uani 1 1 d D . .
N4 N 0.8172(7) 0.5636(7) 0.3668(5) 0.114(6) Uani 1 1 d D . .
H4D H 0.8222 0.5437 0.3350 0.137 Uiso 1 1 calc R . .
H4E H 0.8433 0.5931 0.3889 0.137 Uiso 1 1 calc R . .
C57 C 0.7705(8) 0.5490(9) 0.3815(6) 0.091(6) Uani 1 1 d D . .
C58 C 0.7686(7) 0.5733(8) 0.4443(6) 0.080(5) Uani 1 1 d D . .
C59 C 0.7156(8) 0.5716(9) 0.4554(7) 0.107(6) Uani 1 1 d D . .
H59 H 0.6815 0.5533 0.4268 0.128 Uiso 1 1 calc R . .
C60 C 0.7160(8) 0.5995(10) 0.5128(7) 0.111(7) Uani 1 1 d D . .
H60 H 0.6810 0.5963 0.5220 0.133 Uiso 1 1 calc R . .
C61 C 0.8075(8) 0.6323(11) 0.5404(7) 0.129(8) Uani 1 1 d D . .
H61 H 0.8396 0.6556 0.5681 0.155 Uiso 1 1 calc R . .
C62 C 0.8148(8) 0.6038(10) 0.4875(7) 0.115(6) Uani 1 1 d D . .
H62 H 0.8516 0.6058 0.4818 0.138 Uiso 1 1 calc R . .
O23 O 0.8075(6) 0.5443(7) -0.1076(5) 0.125(4) Uani 1 1 d DU . .
N1 N 0.8176(6) 0.3933(6) 0.0747(5) 0.086(4) Uani 1 1 d DU . .
N2 N 0.8972(8) 0.4903(9) -0.0861(7) 0.166(8) Uani 1 1 d DU . .
H2A H 0.9028 0.5063 -0.1189 0.199 Uiso 1 1 calc R . .
H2B H 0.9235 0.4636 -0.0608 0.199 Uiso 1 1 calc R . .
C51 C 0.8507(8) 0.5057(9) -0.0751(7) 0.103(5) Uani 1 1 d DU . .
C52 C 0.8396(7) 0.4652(7) -0.0209(6) 0.093(5) Uani 1 1 d DU . .
C53 C 0.8845(7) 0.4457(7) 0.0304(6) 0.103(5) Uani 1 1 d DU . .
H53 H 0.9236 0.4554 0.0341 0.124 Uiso 1 1 calc R . .
C54 C 0.8699(7) 0.4109(8) 0.0773(6) 0.100(5) Uani 1 1 d DU . .
H54 H 0.9006 0.3996 0.1130 0.120 Uiso 1 1 calc R . .
C55 C 0.7773(7) 0.4135(9) 0.0245(6) 0.118(6) Uani 1 1 d DU . .
H55 H 0.7386 0.4024 0.0218 0.141 Uiso 1 1 calc R . .
C56 C 0.7841(7) 0.4491(8) -0.0250(6) 0.108(6) Uani 1 1 d DU . .
H56 H 0.7521 0.4613 -0.0593 0.129 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
Mn1 O1 1.891(9) . ?
Mn1 O2 1.917(9) . ?
Mn1 O9 1.954(10) . ?
Mn1 O5 1.997(9) . ?
Mn1 O3 2.235(7) . ?
Mn1 O7 2.258(7) . ?
Mn1 Mn2 2.834(3) . ?
Mn1 Mn6 3.165(3) . ?
Mn1 Mn4 3.173(3) . ?
Mn2 O1 1.888(9) . ?
Mn2 O2 1.912(10) . ?
Mn2 O15 1.971(9) . ?
Mn2 O13 1.973(9) . ?
Mn2 O11 2.261(8) . ?
Mn2 O17 2.268(8) . ?
Mn2 Mn5 3.186(3) . ?
Mn2 Mn3 3.196(2) . ?
Mn3 O19 2.079(10) . ?
Mn3 O14 2.129(9) . ?
Mn3 O4 2.136(9) . ?
Mn3 O1 2.175(7) . ?
Mn3 N1 2.341(10) . ?
Mn3 O17 2.406(11) . ?
Mn4 O12 2.106(10) . ?
Mn4 O6 2.132(9) . ?
Mn4 O20 2.135(8) . ?
Mn4 O1 2.206(7) . ?
Mn4 O24 2.257(10) . ?
Mn4 O7 2.326(8) . ?
Mn5 O21 2.135(11) . ?
Mn5 O8 2.155(10) . ?
Mn5 O16 2.175(9) . ?
Mn5 O2 2.185(7) . ?
Mn5 N3 2.301(9) 4_646 ?
Mn5 O11 2.376(10) . ?
Mn6 O22 2.072(11) . ?
Mn6 O18 2.105(9) . ?
Mn6 O2 2.142(8) . ?
Mn6 O10 2.149(9) . ?
Mn6 O23 2.217(11) 4_645 ?
Mn6 O3 2.338(9) . ?
O3 C1 1.321(13) . ?
O4 C1 1.219(13) . ?
O5 C6 1.285(14) . ?
O6 C6 1.172(12) . ?
O7 C11 1.285(14) . ?
O8 C11 1.220(14) . ?
O9 C16 1.277(13) . ?
O10 C16 1.197(13) . ?
O11 C21 1.307(16) . ?
O12 C21 1.226(16) . ?
O13 C26 1.246(13) . ?
O14 C26 1.228(13) . ?
O15 C31 1.237(13) . ?
O16 C31 1.199(12) . ?
O17 C36 1.216(15) . ?
O18 C36 1.253(17) . ?
O19 C41 1.212(13) . ?
O20 C41 1.309(14) . ?
O21 C46 1.205(14) . ?
O22 C46 1.273(14) . ?
C1 C2 1.554(12) . ?
C2 C3 1.471(12) . ?
C2 C4 1.472(12) . ?
C2 C5 1.482(12) . ?
C6 C7 1.523(12) . ?
C7 C8 1.484(12) . ?
C7 C10 1.495(12) . ?
C7 C9 1.503(12) . ?
C11 C12 1.522(12) . ?
C12 C14 1.482(12) . ?
C12 C15 1.487(12) . ?
C12 C13 1.501(12) . ?
C16 C17 1.554(12) . ?
C17 C19 1.474(11) . ?
C17 C20 1.500(12) . ?
C17 C18 1.510(11) . ?
C21 C22 1.567(12) . ?
C22 C24 1.471(12) . ?
C22 C23 1.475(12) . ?
C22 C25 1.481(12) . ?
C26 C27 1.546(12) . ?
C27 C28 1.475(12) . ?
C27 C29 1.492(12) . ?
C27 C30 1.513(11) . ?
C31 C32 1.532(12) . ?
C32 C35 1.470(12) . ?
C32 C33 1.477(12) . ?
C32 C34 1.511(12) . ?
C36 C37 1.514(12) . ?
C37 C39 1.471(12) . ?
C37 C40 1.490(12) . ?
C37 C38 1.493(12) . ?
C41 C42 1.529(12) . ?
C42 C45 1.468(12) . ?
C42 C44 1.482(12) . ?
C42 C43 1.495(12) . ?
C46 C47 1.539(13) . ?
C47 C49 1.475(13) . ?
C47 C48 1.479(13) . ?
C47 C50 1.481(13) . ?
O24 C57 1.261(14) . ?
N3 C61 1.261(15) . ?
N3 C60 1.284(15) . ?
N3 Mn5 2.301(9) 4_656 ?
N4 C57 1.297(16) . ?
C57 C58 1.525(15) . ?
C58 C62 1.346(16) . ?
C58 C59 1.372(16) . ?
C59 C60 1.414(15) . ?
C61 C62 1.387(15) . ?
O23 C51 1.278(15) . ?
O23 Mn6 2.217(11) 4_655 ?
N1 C54 1.277(15) . ?
N1 C55 1.295(15) . ?
N2 C51 1.252(16) . ?
C51 C52 1.551(15) . ?
C52 C56 1.334(16) . ?
C52 C53 1.360(16) . ?
C53 C54 1.392(15) . ?
C55 C56 1.370(14) . ?

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
O1 Mn1 O2 83.6(4) . . ?
O1 Mn1 O9 172.3(3) . . ?
O2 Mn1 O9 92.9(4) . . ?
O1 Mn1 O5 94.8(4) . . ?
O2 Mn1 O5 173.7(3) . . ?
O9 Mn1 O5 89.4(4) . . ?
O1 Mn1 O3 98.3(3) . . ?
O2 Mn1 O3 85.1(3) . . ?
O9 Mn1 O3 88.1(3) . . ?
O5 Mn1 O3 89.1(3) . . ?
O1 Mn1 O7 85.9(3) . . ?
O2 Mn1 O7 99.0(3) . . ?
O9 Mn1 O7 87.9(3) . . ?
O5 Mn1 O7 86.9(3) . . ?
O3 Mn1 O7 174.4(3) . . ?
O1 Mn1 Mn2 41.4(3) . . ?
O2 Mn1 Mn2 42.2(3) . . ?
O9 Mn1 Mn2 134.6(3) . . ?
O5 Mn1 Mn2 136.0(3) . . ?
O3 Mn1 Mn2 92.9(2) . . ?
O7 Mn1 Mn2 92.7(2) . . ?
O1 Mn1 Mn6 104.7(3) . . ?
O2 Mn1 Mn6 41.4(2) . . ?
O9 Mn1 Mn6 76.6(3) . . ?
O5 Mn1 Mn6 134.0(3) . . ?
O3 Mn1 Mn6 47.6(2) . . ?
O7 Mn1 Mn6 134.8(2) . . ?
Mn2 Mn1 Mn6 71.21(7) . . ?
O1 Mn1 Mn4 43.0(2) . . ?
O2 Mn1 Mn4 106.0(3) . . ?
O9 Mn1 Mn4 132.7(2) . . ?
O5 Mn1 Mn4 76.4(3) . . ?
O3 Mn1 Mn4 135.4(2) . . ?
O7 Mn1 Mn4 47.1(2) . . ?
Mn2 Mn1 Mn4 71.60(7) . . ?
Mn6 Mn1 Mn4 142.80(9) . . ?
O1 Mn2 O2 83.8(4) . . ?
O1 Mn2 O15 173.8(3) . . ?
O2 Mn2 O15 93.9(4) . . ?
O1 Mn2 O13 95.2(4) . . ?
O2 Mn2 O13 174.3(4) . . ?
O15 Mn2 O13 87.6(4) . . ?
O1 Mn2 O11 99.0(3) . . ?
O2 Mn2 O11 86.7(3) . . ?
O15 Mn2 O11 86.6(4) . . ?
O13 Mn2 O11 87.9(3) . . ?
O1 Mn2 O17 85.7(3) . . ?
O2 Mn2 O17 97.0(3) . . ?
O15 Mn2 O17 88.9(4) . . ?
O13 Mn2 O17 88.5(3) . . ?
O11 Mn2 O17 174.4(4) . . ?
O1 Mn2 Mn1 41.5(3) . . ?
O2 Mn2 Mn1 42.3(3) . . ?
O15 Mn2 Mn1 136.1(3) . . ?
O13 Mn2 Mn1 136.3(3) . . ?
O11 Mn2 Mn1 93.4(2) . . ?
O17 Mn2 Mn1 92.2(2) . . ?
O1 Mn2 Mn5 105.0(3) . . ?
O2 Mn2 Mn5 42.2(2) . . ?
O15 Mn2 Mn5 76.7(3) . . ?
O13 Mn2 Mn5 133.4(2) . . ?
O11 Mn2 Mn5 48.1(3) . . ?
O17 Mn2 Mn5 133.8(3) . . ?
Mn1 Mn2 Mn5 71.13(7) . . ?
O1 Mn2 Mn3 41.4(2) . . ?
O2 Mn2 Mn3 105.1(2) . . ?
O15 Mn2 Mn3 134.6(3) . . ?
O13 Mn2 Mn3 77.4(2) . . ?
O11 Mn2 Mn3 134.4(3) . . ?
O17 Mn2 Mn3 48.7(3) . . ?
Mn1 Mn2 Mn3 70.77(6) . . ?
Mn5 Mn2 Mn3 141.90(9) . . ?
O19 Mn3 O14 94.3(4) . . ?
O19 Mn3 O4 100.2(4) . . ?
O14 Mn3 O4 160.1(4) . . ?
O19 Mn3 O1 93.8(3) . . ?
O14 Mn3 O1 93.1(3) . . ?
O4 Mn3 O1 99.3(3) . . ?
O19 Mn3 N1 81.6(4) . . ?
O14 Mn3 N1 85.1(4) . . ?
O4 Mn3 N1 83.8(4) . . ?
O1 Mn3 N1 174.9(4) . . ?
O19 Mn3 O17 167.8(3) . . ?
O14 Mn3 O17 79.2(3) . . ?
O4 Mn3 O17 88.7(3) . . ?
O1 Mn3 O17 76.4(3) . . ?
N1 Mn3 O17 107.9(4) . . ?
O19 Mn3 Mn2 123.2(2) . . ?
O14 Mn3 Mn2 73.5(2) . . ?
O4 Mn3 Mn2 108.7(2) . . ?
O1 Mn3 Mn2 35.0(2) . . ?
N1 Mn3 Mn2 147.6(3) . . ?
O17 Mn3 Mn2 45.08(19) . . ?
O12 Mn4 O6 165.1(4) . . ?
O12 Mn4 O20 99.8(4) . . ?
O6 Mn4 O20 88.5(4) . . ?
O12 Mn4 O1 97.9(4) . . ?
O6 Mn4 O1 93.5(3) . . ?
O20 Mn4 O1 95.4(3) . . ?
O12 Mn4 O24 79.2(4) . . ?
O6 Mn4 O24 88.9(4) . . ?
O20 Mn4 O24 87.5(4) . . ?
O1 Mn4 O24 176.3(3) . . ?
O12 Mn4 O7 92.0(4) . . ?
O6 Mn4 O7 81.1(3) . . ?
O20 Mn4 O7 167.0(3) . . ?
O1 Mn4 O7 77.6(3) . . ?
O24 Mn4 O7 100.0(3) . . ?
O12 Mn4 Mn1 109.4(3) . . ?
O6 Mn4 Mn1 74.9(3) . . ?
O20 Mn4 Mn1 124.3(2) . . ?
O1 Mn4 Mn1 35.8(2) . . ?
O24 Mn4 Mn1 143.0(3) . . ?
O7 Mn4 Mn1 45.30(18) . . ?
O21 Mn5 O8 103.6(4) . . ?
O21 Mn5 O16 88.6(4) . . ?
O8 Mn5 O16 162.7(4) . . ?
O21 Mn5 O2 90.3(3) . . ?
O8 Mn5 O2 99.6(3) . . ?
O16 Mn5 O2 92.3(3) . . ?
O21 Mn5 N3 84.2(4) . 4_646 ?
O8 Mn5 N3 80.6(4) . 4_646 ?
O16 Mn5 N3 88.8(4) . 4_646 ?
O2 Mn5 N3 174.3(4) . 4_646 ?
O21 Mn5 O11 163.7(4) . . ?
O8 Mn5 O11 89.8(4) . . ?
O16 Mn5 O11 80.5(3) . . ?
O2 Mn5 O11 78.1(3) . . ?
N3 Mn5 O11 107.6(4) 4_646 . ?
O21 Mn5 Mn2 120.1(3) . . ?
O8 Mn5 Mn2 108.4(2) . . ?
O16 Mn5 Mn2 74.5(2) . . ?
O2 Mn5 Mn2 36.0(2) . . ?
N3 Mn5 Mn2 149.3(3) 4_646 . ?
O11 Mn5 Mn2 45.13(19) . . ?
O22 Mn6 O18 102.2(4) . . ?
O22 Mn6 O2 98.0(3) . . ?
O18 Mn6 O2 97.8(4) . . ?
O22 Mn6 O10 88.3(4) . . ?
O18 Mn6 O10 162.1(3) . . ?
O2 Mn6 O10 94.9(3) . . ?
O22 Mn6 O23 90.3(4) . 4_645 ?
O18 Mn6 O23 79.5(4) . 4_645 ?
O2 Mn6 O23 171.6(4) . 4_645 ?
O10 Mn6 O23 86.0(4) . 4_645 ?
O22 Mn6 O3 167.1(3) . . ?
O18 Mn6 O3 90.5(4) . . ?
O2 Mn6 O3 77.8(3) . . ?
O10 Mn6 O3 80.0(3) . . ?
O23 Mn6 O3 94.2(4) 4_645 . ?
O22 Mn6 Mn1 126.8(3) . . ?
O18 Mn6 Mn1 108.2(3) . . ?
O2 Mn6 Mn1 36.3(2) . . ?
O10 Mn6 Mn1 75.5(2) . . ?
O23 Mn6 Mn1 136.9(4) 4_645 . ?
O3 Mn6 Mn1 44.88(18) . . ?
Mn2 O1 Mn1 97.2(4) . . ?
Mn2 O1 Mn3 103.5(4) . . ?
Mn1 O1 Mn3 118.9(4) . . ?
Mn2 O1 Mn4 118.6(4) . . ?
Mn1 O1 Mn4 101.2(4) . . ?
Mn3 O1 Mn4 116.6(4) . . ?
Mn2 O2 Mn1 95.5(4) . . ?
Mn2 O2 Mn6 119.4(4) . . ?
Mn1 O2 Mn6 102.3(4) . . ?
Mn2 O2 Mn5 101.8(4) . . ?
Mn1 O2 Mn5 117.7(4) . . ?
Mn6 O2 Mn5 118.6(4) . . ?
C1 O3 Mn1 120.5(7) . . ?
C1 O3 Mn6 147.0(7) . . ?
Mn1 O3 Mn6 87.6(3) . . ?
C1 O4 Mn3 129.2(7) . . ?
C6 O5 Mn1 132.9(7) . . ?
C6 O6 Mn4 131.2(9) . . ?
C11 O7 Mn1 121.6(8) . . ?
C11 O7 Mn4 146.3(8) . . ?
Mn1 O7 Mn4 87.6(2) . . ?
C11 O8 Mn5 128.9(8) . . ?
C16 O9 Mn1 132.9(7) . . ?
C16 O10 Mn6 126.3(8) . . ?
C21 O11 Mn2 120.2(8) . . ?
C21 O11 Mn5 146.0(8) . . ?
Mn2 O11 Mn5 86.7(3) . . ?
C21 O12 Mn4 128.7(9) . . ?
C26 O13 Mn2 132.7(8) . . ?
C26 O14 Mn3 130.6(8) . . ?
C31 O15 Mn2 133.9(8) . . ?
C31 O16 Mn5 128.0(8) . . ?
C36 O17 Mn2 122.9(8) . . ?
C36 O17 Mn3 146.8(9) . . ?
Mn2 O17 Mn3 86.2(4) . . ?
C36 O18 Mn6 129.9(9) . . ?
C41 O19 Mn3 128.9(9) . . ?
C41 O20 Mn4 119.9(8) . . ?
C46 O21 Mn5 132.0(10) . . ?
C46 O22 Mn6 125.2(9) . . ?
O4 C1 O3 125.8(10) . . ?
O4 C1 C2 119.8(10) . . ?
O3 C1 C2 114.4(11) . . ?
C3 C2 C4 106.8(13) . . ?
C3 C2 C5 107.6(13) . . ?
C4 C2 C5 112.4(13) . . ?
C3 C2 C1 113.0(9) . . ?
C4 C2 C1 109.1(11) . . ?
C5 C2 C1 108.1(10) . . ?
O6 C6 O5 123.5(11) . . ?
O6 C6 C7 122.9(13) . . ?
O5 C6 C7 113.5(11) . . ?
C8 C7 C10 106.2(13) . . ?
C8 C7 C9 106.6(13) . . ?
C10 C7 C9 110.1(13) . . ?
C8 C7 C6 111.2(11) . . ?
C10 C7 C6 115.9(12) . . ?
C9 C7 C6 106.6(11) . . ?
O8 C11 O7 125.8(12) . . ?
O8 C11 C12 117.8(11) . . ?
O7 C11 C12 116.2(12) . . ?
C14 C12 C15 112.8(14) . . ?
C14 C12 C13 106.6(14) . . ?
C15 C12 C13 109.4(12) . . ?
C14 C12 C11 112.3(11) . . ?
C15 C12 C11 108.8(12) . . ?
C13 C12 C11 106.7(12) . . ?
O10 C16 O9 126.4(11) . . ?
O10 C16 C17 120.6(11) . . ?
O9 C16 C17 113.1(10) . . ?
C19 C17 C20 111.3(11) . . ?
C19 C17 C18 110.2(10) . . ?
C20 C17 C18 107.3(11) . . ?
C19 C17 C16 109.0(9) . . ?
C20 C17 C16 109.3(10) . . ?
C18 C17 C16 109.8(9) . . ?
O12 C21 O11 126.6(10) . . ?
O12 C21 C22 119.9(13) . . ?
O11 C21 C22 113.4(14) . . ?
C24 C22 C23 108.0(13) . . ?
C24 C22 C25 112.6(13) . . ?
C23 C22 C25 108.7(13) . . ?
C24 C22 C21 108.9(11) . . ?
C23 C22 C21 110.3(11) . . ?
C25 C22 C21 108.3(12) . . ?
O14 C26 O13 124.0(11) . . ?
O14 C26 C27 120.7(11) . . ?
O13 C26 C27 115.0(10) . . ?
C28 C27 C29 105.7(13) . . ?
C28 C27 C30 110.0(13) . . ?
C29 C27 C30 112.6(14) . . ?
C28 C27 C26 113.6(11) . . ?
C29 C27 C26 105.2(12) . . ?
C30 C27 C26 109.7(11) . . ?
O16 C31 O15 125.9(12) . . ?
O16 C31 C32 116.3(11) . . ?
O15 C31 C32 117.8(10) . . ?
C35 C32 C33 110.8(11) . . ?
C35 C32 C34 107.4(11) . . ?
C33 C32 C34 107.5(10) . . ?
C35 C32 C31 105.7(12) . . ?
C33 C32 C31 111.1(12) . . ?
C34 C32 C31 114.3(11) . . ?
O17 C36 O18 123.6(11) . . ?
O17 C36 C37 121.7(14) . . ?
O18 C36 C37 114.5(14) . . ?
C39 C37 C40 109.5(14) . . ?
C39 C37 C38 106.0(14) . . ?
C40 C37 C38 105.2(14) . . ?
C39 C37 C36 112.3(11) . . ?
C40 C37 C36 106.8(12) . . ?
C38 C37 C36 116.7(13) . . ?
O19 C41 O20 127.4(11) . . ?
O19 C41 C42 118.2(11) . . ?
O20 C41 C42 114.4(12) . . ?
C45 C42 C44 108.9(14) . . ?
C45 C42 C43 110.9(14) . . ?
C44 C42 C43 104.6(14) . . ?
C45 C42 C41 108.1(12) . . ?
C44 C42 C41 112.5(11) . . ?
C43 C42 C41 111.7(12) . . ?
O21 C46 O22 124.1(12) . . ?
O21 C46 C47 117.2(13) . . ?
O22 C46 C47 118.7(13) . . ?
C49 C47 C48 105.5(15) . . ?
C49 C47 C50 116.1(17) . . ?
C48 C47 C50 105.6(15) . . ?
C49 C47 C46 107.9(13) . . ?
C48 C47 C46 112.1(14) . . ?
C50 C47 C46 109.7(12) . . ?
C57 O24 Mn4 124.6(10) . . ?
C61 N3 C60 116.0(11) . . ?
C61 N3 Mn5 120.3(10) . 4_656 ?
C60 N3 Mn5 123.6(10) . 4_656 ?
O24 C57 N4 123.4(13) . . ?
O24 C57 C58 117.1(13) . . ?
N4 C57 C58 118.5(14) . . ?
C62 C58 C59 117.4(12) . . ?
C62 C58 C57 123.4(14) . . ?
C59 C58 C57 118.7(13) . . ?
C58 C59 C60 116.0(14) . . ?
N3 C60 C59 126.0(14) . . ?
N3 C61 C62 124.7(15) . . ?
C58 C62 C61 119.8(15) . . ?
C51 O23 Mn6 139.9(11) . 4_655 ?
C54 N1 C55 113.8(12) . . ?
C54 N1 Mn3 127.6(10) . . ?
C55 N1 Mn3 117.0(10) . . ?
N2 C51 O23 127.8(15) . . ?
N2 C51 C52 116.5(14) . . ?
O23 C51 C52 115.1(13) . . ?
C56 C52 C53 119.4(13) . . ?
C56 C52 C51 118.5(13) . . ?
C53 C52 C51 122.1(13) . . ?
C52 C53 C54 117.8(14) . . ?
N1 C54 C53 124.8(15) . . ?
N1 C55 C56 128.5(15) . . ?
C52 C56 C55 115.7(14) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4D O20 0.86 1.98 2.768(13) 151.5 .
N2 H2A O10 0.86 2.39 3.061(16) 135.7 4_655

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        24.15
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.086
# SQUEEZE RESULTS (APPEND TO CIF)
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
1 0.006 -0.242 0.506 1372.0 9.0
2 0.490 0.258 0.490 1370.6 9.1
3 0.500 0.065 0.000 14.0 0.7
4 0.378 0.453 0.032 5.1 0.4
5 0.622 0.453 0.968 5.2 0.5
6 0.000 0.565 0.000 14.0 0.7
7 0.878 0.953 0.032 5.1 0.4
8 0.122 0.953 0.968 5.2 0.5
_platon_squeeze_details          
;
Two huge squeeze voids of 1372 and 1372A3 were found in crystal
lattice of 1, therefore SQUEEZE was used to treat traces of diffuses
solvent in those voids. There was no any electron density on difference
Fourier synthesis before SQUEEZE procedure which could be identified
as solvent. Only 9.0 and 9.1 uncounted electrons of diffused electron
density were found in these voids. Such electron density corresponds
approximately to one water molecule per one void. For non centrosymmetric
C-centered monoclinic unit sell it is corresponds to 0.5H2O molecule per
cluster. Taking in account that these voids much bigger then it is 
necessary for single water molecule and another solvents such as MeCN or EtOH,
which have been used in synthesis of crystal as well their mixture may also 
occupy such huge cavities. The UNIT instruction was not corrected for diffused
solvent molecules, because it is impossible to identify them. 
Another six squeeze voids are equal or less than 14 A3 each and contain
negligible uncounted electrons (less than 0.7).
;
_database_code_depnum_ccdc_archive 'CCDC 989339'
#######################################################################
#
#                 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_I
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H61 Mn3 N2 O12 S2'
_chemical_formula_iupac          'C35 H53 Mn3 N2 O11 S2, C4 H8 O'
_chemical_formula_weight         978.83

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x+1/2, -y, z'
'-x, -y, -z'
'-x, y-1/2, z-1/2'
'x-1/2, -y-1/2, z-1/2'
'x-1/2, y, -z'

_cell_length_a                   29.157(3)
_cell_length_b                   26.193(2)
_cell_length_c                   13.1814(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10066.8(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4096

_exptl_absorpt_coefficient_mu    0.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.93

_exptl_special_details           
;

A X-ray quality crystal was selected under ambient conditions
and covered with PARATONE oil
The crystal was mounted and centered in the X-ray beam by
using a video camera.The crystal evaluation and data
collection were performed on APEX-2 CCD diffractometer
with the detector to crystal distance of 5cm. 
The initial cell constants were obtained from three series of
OMEGA scans at different starting angles. Each series consisted
of 30 frames collected at intervals of 0.3 in a 10 range about
OMEGA with the exposure time of 10 seconds per frame. The 
obtained reflections were successfully indexed by an automated
indexing routine built to APEX2 program package. The final cell 
constants were calculated from a set of strong reflections from
the actual data collection.  

The data were collected using the full sphere routine by
collecting four sets of frames with 0.3 scans in ω with an
exposure time 10 sec per frame. This dataset was corrected for 
Lorentz and polarization effects. The absorption correction was
based on a fit of a spherical harmonic function to the empirical
transmission surface as sampled by multiple equivalent 
measurements using SADABS software. 
;

_diffrn_ambient_temperature      173.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              X-Ray

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            65664
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_full        23.26
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

_refine_special_details          
;
The systematic absences in the diffraction data were consistent for the
stated space group. The position of almost all non-hydrogen atoms
were found by direct methods. The remaining atoms were located in an 
alternating series of least-squares cycles on difference Fourier maps.
All non-hydrogen atoms were refined in full-matrix anisotropic approximation.
All hydrogen atoms were placed in the structure factor calculation at
idealized positions and were allowed to ride on the neighboring atoms with
relative isotropic displacement coefficients. 

DFIX, SIMU and DELU restraints were used to obtain reasonable 
geometry and displacement ellipsoids for atoms in terminal ligands.


Final results were tested with CHECKCIF routine and all A-warnings (if any)
were addressed on the very top of this file.
;

_reflns_number_total             7245
_reflns_number_gt                5751
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.1711
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.139
_refine_ls_number_reflns         7245
_refine_ls_number_parameters     549
_refine_ls_number_restraints     253
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0900P)²+30.0479P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.352
_refine_diff_density_min         -0.766
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
S S 0.1246 0.1234 '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'

_computing_data_collection       'APEX2 Suite (Bruker AXS, 2013)'
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2013)'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'XSHELL (Bruker AXS, 2007)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn1 1.03049(2) 0.68945(3) 0.82299(6) 0.0263(2) Uani d . . . 1 . .
Mn Mn2 0.94758(2) 0.76717(3) 0.85081(5) 0.0188(2) Uani d . . . 1 . .
Mn Mn3 0.86537(2) 0.82054(3) 0.73259(5) 0.0205(2) Uani d . . . 1 . .
S S1 1.16301(5) 0.50975(5) 1.06445(12) 0.0403(4) Uani d . . . 1 . .
S S2 1.17488(5) 0.53190(5) 1.20919(12) 0.0367(4) Uani d . . . 1 . .
C C1 0.86451(16) 0.79912(19) 0.9622(4) 0.0241(11) Uani d U . . 1 . .
C C2 0.84041(18) 0.7982(2) 1.0653(4) 0.0318(12) Uani d U . . 1 . .
C C3 0.8021(2) 0.8380(3) 1.0680(5) 0.0586(19) Uani d U . . 1 . .
H H3A 0.8149 0.8719 1.0545 0.088 Uiso calc U . R 1 . .
H H3B 0.7876 0.8379 1.1351 0.088 Uiso calc U . R 1 . .
H H3C 0.7791 0.8298 1.0162 0.088 Uiso calc U . R 1 . .
C C4 0.8203(2) 0.7448(2) 1.0785(5) 0.0472(15) Uani d U . . 1 . .
H H4A 0.7985 0.738 1.0237 0.071 Uiso calc U . R 1 . .
H H4B 0.8046 0.7427 1.144 0.071 Uiso calc U . R 1 . .
H H4C 0.8451 0.7195 1.0763 0.071 Uiso calc U . R 1 . .
C C5 0.8753(2) 0.8090(3) 1.1487(4) 0.0568(19) Uani d U . . 1 . .
H H5A 0.9003 0.7841 1.1447 0.085 Uiso calc U . R 1 . .
H H5B 0.8603 0.8064 1.2151 0.085 Uiso calc U . R 1 . .
H H5C 0.8877 0.8435 1.1401 0.085 Uiso calc U . R 1 . .
C C6 0.78412(18) 0.75 0.75 0.0282(16) Uani d TU P DS 1 A .
C C7 0.73193(18) 0.75 0.75 0.0442(19) Uani d TU P DS 1 . .
C C8 0.7203(5) 0.7881(7) 0.8335(12) 0.089(4) Uani d U P D 0.5 A -2
H H8A 0.7393 0.8187 0.8259 0.133 Uiso calc U P R 0.5 A -2
H H8B 0.7261 0.7725 0.8999 0.133 Uiso calc U P R 0.5 A -2
H H8C 0.6878 0.7976 0.8286 0.133 Uiso calc U P R 0.5 A -2
C C9 0.7133(5) 0.7782(7) 0.6581(10) 0.075(4) Uani d U P D 0.5 A -2
H H9A 0.729 0.811 0.6511 0.113 Uiso calc U P R 0.5 A -2
H H9B 0.6803 0.784 0.6669 0.113 Uiso calc U P R 0.5 A -2
H H9C 0.7184 0.7576 0.597 0.113 Uiso calc U P R 0.5 A -2
C C10 0.7094(5) 0.8005(4) 0.7242(18) 0.073(4) Uani d U P D 0.5 A -3
H H10A 0.7196 0.8267 0.7722 0.11 Uiso calc U P R 0.5 A -3
H H10B 0.676 0.7969 0.7285 0.11 Uiso calc U P R 0.5 A -3
H H10C 0.718 0.8106 0.6552 0.11 Uiso calc U P R 0.5 A -3
C C11 0.96674(17) 0.88203(19) 0.7979(4) 0.0261(11) Uani d U . . 1 . .
C C12 0.95571(18) 0.9354(2) 0.8401(5) 0.0346(12) Uani d U . . 1 . .
C C13 0.9359(4) 0.9283(3) 0.9455(7) 0.097(3) Uani d U . . 1 . .
H H13A 0.9303 0.9617 0.9763 0.145 Uiso calc U . R 1 . .
H H13B 0.9577 0.9091 0.9874 0.145 Uiso calc U . R 1 . .
H H13C 0.907 0.9094 0.9408 0.145 Uiso calc U . R 1 . .
C C14 0.9981(2) 0.9682(3) 0.8476(7) 0.071(2) Uani d U . . 1 . .
H H14A 1.0109 0.9735 0.7797 0.107 Uiso calc U . R 1 . .
H H14B 1.0209 0.9512 0.8905 0.107 Uiso calc U . R 1 . .
H H14C 0.99 1.0013 0.8775 0.107 Uiso calc U . R 1 . .
C C15 0.9209(3) 0.9596(3) 0.7739(8) 0.090(3) Uani d U . . 1 . .
H H15A 0.9127 0.9931 0.8014 0.135 Uiso calc U . R 1 . .
H H15B 0.8935 0.9379 0.771 0.135 Uiso calc U . R 1 . .
H H15C 0.9335 0.9638 0.7054 0.135 Uiso calc U . R 1 . .
C C16 0.92935(17) 0.84098(19) 0.5521(4) 0.0261(11) Uani d U . . 1 . .
C C17 0.93995(19) 0.8718(2) 0.4561(4) 0.0360(12) Uani d U . . 1 . .
C C18 0.8965(2) 0.8901(2) 0.4047(4) 0.0437(15) Uani d U . . 1 . .
H H18A 0.9045 0.9098 0.3439 0.066 Uiso calc U . R 1 . .
H H18B 0.8791 0.9118 0.4516 0.066 Uiso calc U . R 1 . .
H H18C 0.8777 0.8606 0.3852 0.066 Uiso calc U . R 1 . .
C C19 0.9676(3) 0.9191(3) 0.4890(6) 0.069(2) Uani d U . . 1 . .
H H19A 0.9946 0.9082 0.5275 0.104 Uiso calc U . R 1 . .
H H19B 0.9483 0.941 0.5317 0.104 Uiso calc U . R 1 . .
H H19C 0.9773 0.9381 0.4287 0.104 Uiso calc U . R 1 . .
C C20 0.9679(3) 0.8395(3) 0.3835(5) 0.080(3) Uani d U . . 1 . .
H H20A 0.9979 0.8323 0.4135 0.12 Uiso calc U . R 1 . .
H H20B 0.972 0.8581 0.3196 0.12 Uiso calc U . R 1 . .
H H20C 0.9518 0.8074 0.3704 0.12 Uiso calc U . R 1 . .
C C21 1.1122(2) 0.75 0.75 0.0409(19) Uani d TU P DS 1 B .
C C22 1.1643(2) 0.75 0.75 0.063(2) Uani d TU P DS 1 . .
C C23 1.1801(5) 0.7277(8) 0.6495(8) 0.084(4) Uani d U P D 0.5 B -2
H H23A 1.1686 0.6927 0.643 0.126 Uiso calc U P R 0.5 B -2
H H23B 1.2137 0.7275 0.647 0.126 Uiso calc U P R 0.5 B -2
H H23C 1.1681 0.7485 0.5937 0.126 Uiso calc U P R 0.5 B -2
C C24 1.1803(6) 0.7134(7) 0.8324(14) 0.104(5) Uani d U P D 0.5 B -2
H H24A 1.1702 0.6787 0.8158 0.155 Uiso calc U P R 0.5 B -2
H H24B 1.1671 0.7237 0.8976 0.155 Uiso calc U P R 0.5 B -2
H H24C 1.2138 0.7143 0.8368 0.155 Uiso calc U P R 0.5 B -2
C C25 1.1847(7) 0.6985(4) 0.7223(18) 0.099(5) Uiso d U P D 0.5 B -3
H H25A 1.1781 0.6738 0.7763 0.148 Uiso calc U P R 0.5 B -3
H H25B 1.218 0.7019 0.7143 0.148 Uiso calc U P R 0.5 B -3
H H25C 1.1712 0.6865 0.6585 0.148 Uiso calc U P R 0.5 B -3
C C26 1.03062(17) 0.7785(2) 0.9777(4) 0.0277(11) Uani d U . . 1 . .
C C27 1.05402(19) 0.8101(2) 1.0590(5) 0.0430(14) Uani d U . . 1 . .
C C28 1.0204(3) 0.8272(5) 1.1367(7) 0.107(3) Uani d U . . 1 . .
H H28A 1.0039 0.8572 1.1115 0.161 Uiso calc U . R 1 . .
H H28B 1.0366 0.8361 1.1994 0.161 Uiso calc U . R 1 . .
H H28C 0.9985 0.7997 1.1504 0.161 Uiso calc U . R 1 . .
C C29 1.0731(4) 0.8559(4) 1.0042(8) 0.104(3) Uani d U . . 1 . .
H H29A 1.0922 0.8445 0.9475 0.157 Uiso calc U . R 1 . .
H H29B 1.0916 0.8762 1.0512 0.157 Uiso calc U . R 1 . .
H H29C 1.0478 0.8768 0.9783 0.157 Uiso calc U . R 1 . .
C C30 1.0934(3) 0.7818(4) 1.1053(8) 0.108(4) Uani d U . . 1 . .
H H30A 1.0822 0.75 1.1358 0.162 Uiso calc U . R 1 . .
H H30B 1.1076 0.8031 1.1578 0.162 Uiso calc U . R 1 . .
H H30C 1.116 0.7739 1.0527 0.162 Uiso calc U . R 1 . .
C C31 1.0830(2) 0.5844(2) 0.8718(5) 0.0394(14) Uani d . . . 1 . .
H H31 1.0691 0.5763 0.8086 0.047 Uiso calc U . R 1 . .
C C32 1.10978(19) 0.5480(2) 0.9170(5) 0.0394(14) Uani d . . . 1 . .
H H32 1.1144 0.5158 0.8856 0.047 Uiso calc U . R 1 . .
C C33 1.12996(17) 0.5591(2) 1.0092(5) 0.0337(13) Uani d . . . 1 . .
C C34 1.1232(2) 0.6069(2) 1.0501(5) 0.0464(16) Uani d . . . 1 . .
H H33 1.1372 0.6164 1.1124 0.056 Uiso calc U . R 1 . .
C C35 1.0954(2) 0.6407(2) 0.9976(5) 0.0499(17) Uani d . . . 1 . .
H H34 1.0907 0.6736 1.0262 0.06 Uiso calc U . R 1 . .
C C36 1.22946(17) 0.56192(18) 1.2069(4) 0.0277(12) Uani d . . . 1 . .
C C37 1.25132(17) 0.57923(19) 1.1215(4) 0.0291(12) Uani d . . . 1 . .
H H37 1.2382 0.5746 1.0563 0.035 Uiso calc U . R 1 . .
C C38 1.25010(18) 0.56823(19) 1.3007(4) 0.0297(12) Uani d . . . 1 . .
H H38 1.236 0.5558 1.3607 0.036 Uiso calc U . R 1 . .
C C39 0.79327(17) 0.89626(19) 0.6330(4) 0.0279(12) Uani d . . . 1 . .
H H39 0.8084 0.8843 0.5738 0.033 Uiso calc U . R 1 . .
C C40 0.79187(18) 0.9068(2) 0.8046(4) 0.0297(12) Uani d . . . 1 . .
H H40 0.8059 0.9023 0.869 0.036 Uiso calc U . R 1 . .
C C50 0.1894(7) 0.9226(8) 0.9313(15) 0.231(7) Uani d U . . 1 . .
H H50A 0.1752 0.9018 0.9856 0.277 Uiso calc U . R 1 . .
H H50B 0.2142 0.9022 0.9 0.277 Uiso calc U . R 1 . .
C C51 0.1536(7) 0.9355(8) 0.8518(16) 0.230(6) Uani d U . . 1 . .
H H51A 0.1656 0.929 0.7827 0.277 Uiso calc U . R 1 . .
H H51B 0.1255 0.915 0.862 0.277 Uiso calc U . R 1 . .
C C52 0.1446(7) 0.9879(8) 0.8660(15) 0.227(6) Uani d U . . 1 . .
H H52A 0.1116 0.9944 0.8778 0.273 Uiso calc U . R 1 . .
H H52B 0.1553 1.0085 0.8078 0.273 Uiso calc U . R 1 . .
C C53 0.1724(6) 0.9977(8) 0.9592(14) 0.216(6) Uani d U . . 1 . .
H H53A 0.1844 1.0331 0.9561 0.259 Uiso calc U . R 1 . .
H H53B 0.1521 0.9954 1.0192 0.259 Uiso calc U . R 1 . .
N N1 1.07513(15) 0.63032(17) 0.9106(3) 0.0343(11) Uani d . . . 1 . .
N N2 0.81353(14) 0.88860(16) 0.7229(3) 0.0262(10) Uani d . . . 1 . .
O O1 0.90432(14) 0.75 0.75 0.0189(10) Uani d T P S 1 . .
O O2 0.93501(11) 0.84871(12) 0.8028(2) 0.0235(8) Uani d . . . 1 . .
O O3 0.99094(14) 0.75 0.75 0.0188(10) Uani d T P S 1 . .
O O4 0.99211(11) 0.79585(13) 0.9458(2) 0.0262(8) Uani d . . . 1 . .
O O5 1.09217(12) 0.70748(15) 0.7465(3) 0.0369(9) Uani d . . . 1 . .
O O6 1.00570(11) 0.87403(13) 0.7617(3) 0.0302(8) Uani d . . . 1 . .
O O7 0.89013(11) 0.84602(13) 0.5911(3) 0.0287(8) Uani d . . . 1 . .
O O8 0.96050(11) 0.81235(12) 0.5874(3) 0.0249(8) Uani d . . . 1 . .
O O9 0.80415(11) 0.78109(13) 0.6928(3) 0.0293(8) Uani d . . . 1 . .
O O10 0.84701(11) 0.82222(13) 0.8902(3) 0.0254(8) Uani d . . . 1 . .
O O11 0.90201(11) 0.77387(13) 0.9584(2) 0.0244(8) Uani d . . . 1 . .
O O12 1.04874(12) 0.73853(14) 0.9475(3) 0.0316(9) Uani d . . . 1 . .
O O13 0.2073(5) 0.9660(6) 0.9720(10) 0.225(6) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 O5 . 2.115(4) ?
Mn1 O6 2_566 2.129(4) ?
Mn1 O12 . 2.152(4) ?
Mn1 O3 . 2.184(2) ?
Mn1 N1 . 2.330(4) ?
Mn1 O8 2_566 2.358(3) ?
Mn1 Mn2 . 3.1816(10) ?
Mn2 O1 . 1.887(3) ?
Mn2 O3 . 1.888(3) ?
Mn2 O11 . 1.951(3) ?
Mn2 O4 . 1.954(3) ?
Mn2 O2 . 2.257(3) ?
Mn2 O8 2_566 2.268(3) ?
Mn2 Mn2 2_566 2.8059(14) ?
Mn2 Mn3 . 3.1824(10) ?
Mn3 O7 . 2.109(3) ?
Mn3 O9 . 2.129(3) ?
Mn3 O10 . 2.146(3) ?
Mn3 O1 . 2.181(2) ?
Mn3 N2 . 2.341(4) ?
Mn3 O2 . 2.350(3) ?
S1 C33 . 1.769(5) ?
S1 S2 . 2.024(2) ?
S2 C36 . 1.775(5) ?
C1 O10 . 1.236(6) ?
C1 O11 . 1.279(6) ?
C1 C2 . 1.530(7) ?
C2 C5 . 1.525(8) ?
C2 C4 . 1.525(8) ?
C2 C3 . 1.530(8) ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C4 H4C . 0.98 ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C6 O9 2_566 1.254(4) ?
C6 O9 . 1.254(4) ?
C6 C7 . 1.521(3) ?
C7 C10 . 1.516(3) ?
C7 C9 . 1.519(3) ?
C7 C8 . 1.524(3) ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 O6 . 1.250(6) ?
C11 O2 . 1.274(6) ?
C11 C12 . 1.540(7) ?
C12 C15 . 1.481(9) ?
C12 C14 . 1.508(8) ?
C12 C13 . 1.516(10) ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C16 O7 . 1.260(6) ?
C16 O8 . 1.266(6) ?
C16 C17 . 1.532(7) ?
C17 C20 . 1.514(9) ?
C17 C18 . 1.515(8) ?
C17 C19 . 1.540(9) ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 O5 . 1.258(5) ?
C21 O5 2_566 1.258(5) ?
C21 C22 . 1.520(3) ?
C22 C23 . 1.518(3) ?
C22 C25 . 1.519(3) ?
C22 C24 . 1.521(3) ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C26 O12 . 1.239(6) ?
C26 O4 . 1.282(6) ?
C26 C27 . 1.516(8) ?
C27 C28 . 1.487(10) ?
C27 C30 . 1.494(10) ?
C27 C29 . 1.508(11) ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C30 H30A . 0.98 ?
C30 H30B . 0.98 ?
C30 H30C . 0.98 ?
C31 N1 . 1.327(7) ?
C31 C32 . 1.368(8) ?
C31 H31 . 0.95 ?
C32 C33 . 1.382(8) ?
C32 H32 . 0.95 ?
C33 C34 . 1.377(8) ?
C34 C35 . 1.384(8) ?
C34 H33 . 0.95 ?
C35 N1 . 1.319(8) ?
C35 H34 . 0.95 ?
C36 C37 . 1.370(8) ?
C36 C38 . 1.385(8) ?
C37 C39 7_676 1.389(7) ?
C37 H37 . 0.95 ?
C38 C40 7_676 1.383(7) ?
C38 H38 . 0.95 ?
C39 N2 . 1.339(7) ?
C39 C37 7_575 1.390(7) ?
C39 H39 . 0.95 ?
C40 N2 . 1.336(7) ?
C40 C38 7_575 1.383(7) ?
C40 H40 . 0.95 ?
C50 O13 . 1.36(2) ?
C50 C51 . 1.52(2) ?
C50 H50A . 0.99 ?
C50 H50B . 0.99 ?
C51 C52 . 1.41(2) ?
C51 H51A . 0.99 ?
C51 H51B . 0.99 ?
C52 C53 . 1.50(2) ?
C52 H52A . 0.99 ?
C52 H52B . 0.99 ?
C53 O13 . 1.324(16) ?
C53 H53A . 0.99 ?
C53 H53B . 0.99 ?
O1 Mn2 2_566 1.887(3) ?
O1 Mn3 2_566 2.181(2) ?
O3 Mn2 2_566 1.889(3) ?
O3 Mn1 2_566 2.184(2) ?
O6 Mn1 2_566 2.130(4) ?
O8 Mn2 2_566 2.268(3) ?
O8 Mn1 2_566 2.358(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O5 Mn1 O6 . 2_566 102.30(14) ?
O5 Mn1 O12 . . 91.13(15) ?
O6 Mn1 O12 2_566 . 161.91(15) ?
O5 Mn1 O3 . . 94.41(14) ?
O6 Mn1 O3 2_566 . 99.02(11) ?
O12 Mn1 O3 . . 91.88(10) ?
O5 Mn1 N1 . . 84.81(16) ?
O6 Mn1 N1 2_566 . 86.01(15) ?
O12 Mn1 N1 . . 83.16(15) ?
O3 Mn1 N1 . . 174.96(13) ?
O5 Mn1 O8 . 2_566 168.21(13) ?
O6 Mn1 O8 2_566 2_566 87.33(13) ?
O12 Mn1 O8 . 2_566 81.02(13) ?
O3 Mn1 O8 . 2_566 77.19(12) ?
N1 Mn1 O8 . 2_566 102.82(14) ?
O5 Mn1 Mn2 . . 123.92(11) ?
O6 Mn1 Mn2 2_566 . 107.59(9) ?
O12 Mn1 Mn2 . . 73.60(9) ?
O3 Mn1 Mn2 . . 35.42(6) ?
N1 Mn1 Mn2 . . 142.45(12) ?
O8 Mn1 Mn2 2_566 . 45.38(8) ?
O1 Mn2 O3 . . 83.98(14) ?
O1 Mn2 O11 . . 94.48(14) ?
O3 Mn2 O11 . . 171.37(11) ?
O1 Mn2 O4 . . 170.86(11) ?
O3 Mn2 O4 . . 95.60(14) ?
O11 Mn2 O4 . . 87.26(14) ?
O1 Mn2 O2 . . 85.39(9) ?
O3 Mn2 O2 . . 97.86(9) ?
O11 Mn2 O2 . . 90.46(13) ?
O4 Mn2 O2 . . 85.63(13) ?
O1 Mn2 O8 . 2_566 98.34(9) ?
O3 Mn2 O8 . 2_566 85.57(9) ?
O11 Mn2 O8 . 2_566 86.25(13) ?
O4 Mn2 O8 . 2_566 90.72(13) ?
O2 Mn2 O8 . 2_566 175.20(12) ?
O1 Mn2 Mn2 . 2_566 41.96(10) ?
O3 Mn2 Mn2 . 2_566 42.02(9) ?
O11 Mn2 Mn2 . 2_566 135.83(10) ?
O4 Mn2 Mn2 . 2_566 136.90(10) ?
O2 Mn2 Mn2 . 2_566 92.17(9) ?
O8 Mn2 Mn2 2_566 2_566 92.62(9) ?
O1 Mn2 Mn1 . . 105.91(8) ?
O3 Mn2 Mn1 . . 42.09(5) ?
O11 Mn2 Mn1 . . 131.20(10) ?
O4 Mn2 Mn1 . . 79.33(10) ?
O2 Mn2 Mn1 . . 134.14(9) ?
O8 Mn2 Mn1 2_566 . 47.75(9) ?
Mn2 Mn2 Mn1 2_566 . 71.68(2) ?
O1 Mn2 Mn3 . . 41.95(5) ?
O3 Mn2 Mn3 . . 105.32(8) ?
O11 Mn2 Mn3 . . 78.67(10) ?
O4 Mn2 Mn3 . . 130.20(10) ?
O2 Mn2 Mn3 . . 47.54(8) ?
O8 Mn2 Mn3 2_566 . 134.78(9) ?
Mn2 Mn2 Mn3 2_566 . 71.16(2) ?
Mn1 Mn2 Mn3 . . 142.83(3) ?
O7 Mn3 O9 . . 102.86(14) ?
O7 Mn3 O10 . . 159.29(14) ?
O9 Mn3 O10 . . 92.27(14) ?
O7 Mn3 O1 . . 100.55(11) ?
O9 Mn3 O1 . . 92.94(13) ?
O10 Mn3 O1 . . 92.60(9) ?
O7 Mn3 N2 . . 86.09(14) ?
O9 Mn3 N2 . . 79.32(14) ?
O10 Mn3 N2 . . 82.88(13) ?
O1 Mn3 N2 . . 170.83(14) ?
O7 Mn3 O2 . . 87.33(13) ?
O9 Mn3 O2 . . 166.94(13) ?
O10 Mn3 O2 . . 80.08(12) ?
O1 Mn3 O2 . . 76.98(12) ?
N2 Mn3 O2 . . 109.90(13) ?
O7 Mn3 Mn2 . . 108.33(9) ?
O9 Mn3 Mn2 . . 122.63(10) ?
O10 Mn3 Mn2 . . 73.91(9) ?
O1 Mn3 Mn2 . . 35.33(6) ?
N2 Mn3 Mn2 . . 147.96(11) ?
O2 Mn3 Mn2 . . 45.12(8) ?
C33 S1 S2 . . 105.7(2) ?
C36 S2 S1 . . 105.3(2) ?
O10 C1 O11 . . 125.2(4) ?
O10 C1 C2 . . 120.0(4) ?
O11 C1 C2 . . 114.8(4) ?
C5 C2 C4 . . 110.1(5) ?
C5 C2 C1 . . 109.4(4) ?
C4 C2 C1 . . 107.0(5) ?
C5 C2 C3 . . 110.1(5) ?
C4 C2 C3 . . 110.0(5) ?
C1 C2 C3 . . 110.2(4) ?
C2 C3 H3A . . 109.5 ?
C2 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
C2 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
C2 C4 H4A . . 109.5 ?
C2 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C2 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
C2 C5 H5A . . 109.5 ?
C2 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C2 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
O9 C6 O9 2_566 . 124.5(5) ?
O9 C6 C7 2_566 . 117.8(3) ?
O9 C6 C7 . . 117.8(3) ?
C10 C7 C6 . . 115.7(6) ?
C9 C7 C6 . . 111.0(6) ?
C9 C7 C8 . . 100.3(10) ?
C6 C7 C8 . . 102.9(6) ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C7 C9 H9A . . 109.5 ?
C7 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C7 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C7 C10 H10A . . 109.5 ?
C7 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C7 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
O6 C11 O2 . . 124.4(5) ?
O6 C11 C12 . . 118.7(4) ?
O2 C11 C12 . . 116.9(4) ?
C15 C12 C14 . . 110.9(6) ?
C15 C12 C13 . . 109.4(7) ?
C14 C12 C13 . . 108.8(6) ?
C15 C12 C11 . . 108.6(5) ?
C14 C12 C11 . . 111.7(5) ?
C13 C12 C11 . . 107.4(5) ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C12 C14 H14A . . 109.5 ?
C12 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C12 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C12 C15 H15A . . 109.5 ?
C12 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C12 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
O7 C16 O8 . . 124.3(5) ?
O7 C16 C17 . . 117.7(4) ?
O8 C16 C17 . . 118.1(4) ?
C20 C17 C18 . . 110.1(6) ?
C20 C17 C16 . . 109.7(5) ?
C18 C17 C16 . . 111.6(5) ?
C20 C17 C19 . . 110.2(6) ?
C18 C17 C19 . . 107.9(5) ?
C16 C17 C19 . . 107.2(5) ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C17 C19 H19A . . 109.5 ?
C17 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C17 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C17 C20 H20A . . 109.5 ?
C17 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C17 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
O5 C21 O5 . 2_566 124.7(6) ?
O5 C21 C22 . . 117.7(3) ?
O5 C21 C22 2_566 . 117.7(3) ?
C23 C22 C21 . . 107.6(6) ?
C25 C22 C21 . . 113.0(9) ?
C23 C22 C24 . . 106.7(11) ?
C21 C22 C24 . . 107.8(7) ?
C22 C23 H23A . . 109.5 ?
C22 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C22 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C22 C24 H24A . . 109.5 ?
C22 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C22 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C22 C25 H25A . . 109.5 ?
C22 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C22 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
O12 C26 O4 . . 124.6(5) ?
O12 C26 C27 . . 119.7(5) ?
O4 C26 C27 . . 115.7(5) ?
C28 C27 C30 . . 112.0(7) ?
C28 C27 C29 . . 109.4(8) ?
C30 C27 C29 . . 107.9(7) ?
C28 C27 C26 . . 110.8(5) ?
C30 C27 C26 . . 111.4(6) ?
C29 C27 C26 . . 105.1(6) ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C27 C29 H29A . . 109.5 ?
C27 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C27 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C27 C30 H30A . . 109.5 ?
C27 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C27 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
N1 C31 C32 . . 124.2(6) ?
N1 C31 H31 . . 117.9 ?
C32 C31 H31 . . 117.9 ?
C31 C32 C33 . . 118.6(5) ?
C31 C32 H32 . . 120.7 ?
C33 C32 H32 . . 120.7 ?
C34 C33 C32 . . 118.3(5) ?
C34 C33 S1 . . 125.6(4) ?
C32 C33 S1 . . 116.1(4) ?
C33 C34 C35 . . 118.0(6) ?
C33 C34 H33 . . 121.0 ?
C35 C34 H33 . . 121.0 ?
N1 C35 C34 . . 124.4(6) ?
N1 C35 H34 . . 117.8 ?
C34 C35 H34 . . 117.8 ?
C37 C36 C38 . . 119.4(5) ?
C37 C36 S2 . . 125.3(4) ?
C38 C36 S2 . . 115.3(4) ?
C36 C37 C39 . 7_676 118.2(5) ?
C36 C37 H37 . . 120.9 ?
C39 C37 H37 7_676 . 120.9 ?
C40 C38 C36 7_676 . 118.2(5) ?
C40 C38 H38 7_676 . 120.9 ?
C36 C38 H38 . . 120.9 ?
N2 C39 C37 . 7_575 123.7(5) ?
N2 C39 H39 . . 118.2 ?
C37 C39 H39 7_575 . 118.2 ?
N2 C40 C38 . 7_575 123.7(5) ?
N2 C40 H40 . . 118.1 ?
C38 C40 H40 7_575 . 118.1 ?
O13 C50 C51 . . 110.5(18) ?
O13 C50 H50A . . 109.6 ?
C51 C50 H50A . . 109.6 ?
O13 C50 H50B . . 109.6 ?
C51 C50 H50B . . 109.6 ?
H50A C50 H50B . . 108.1 ?
C52 C51 C50 . . 104.7(16) ?
C52 C51 H51A . . 110.8 ?
C50 C51 H51A . . 110.8 ?
C52 C51 H51B . . 110.8 ?
C50 C51 H51B . . 110.8 ?
H51A C51 H51B . . 108.9 ?
C51 C52 C53 . . 100.1(15) ?
C51 C52 H52A . . 111.7 ?
C53 C52 H52A . . 111.7 ?
C51 C52 H52B . . 111.7 ?
C53 C52 H52B . . 111.7 ?
H52A C52 H52B . . 109.5 ?
O13 C53 C52 . . 114.4(15) ?
O13 C53 H53A . . 108.7 ?
C52 C53 H53A . . 108.7 ?
O13 C53 H53B . . 108.7 ?
C52 C53 H53B . . 108.7 ?
H53A C53 H53B . . 107.6 ?
C35 N1 C31 . . 116.4(5) ?
C35 N1 Mn1 . . 123.0(4) ?
C31 N1 Mn1 . . 120.6(4) ?
C40 N2 C39 . . 116.8(4) ?
C40 N2 Mn3 . . 122.2(3) ?
C39 N2 Mn3 . . 116.6(3) ?
Mn2 O1 Mn2 2_566 . 96.09(19) ?
Mn2 O1 Mn3 2_566 . 118.42(4) ?
Mn2 O1 Mn3 . . 102.72(3) ?
Mn2 O1 Mn3 2_566 2_566 102.72(3) ?
Mn2 O1 Mn3 . 2_566 118.43(4) ?
Mn3 O1 Mn3 . 2_566 117.24(19) ?
C11 O2 Mn2 . . 123.0(3) ?
C11 O2 Mn3 . . 145.4(3) ?
Mn2 O2 Mn3 . . 87.34(11) ?
Mn2 O3 Mn2 . 2_566 95.96(19) ?
Mn2 O3 Mn1 . 2_566 119.37(4) ?
Mn2 O3 Mn1 2_566 2_566 102.50(3) ?
Mn2 O3 Mn1 . . 102.50(3) ?
Mn2 O3 Mn1 2_566 . 119.37(4) ?
Mn1 O3 Mn1 2_566 . 116.26(19) ?
C26 O4 Mn2 . . 131.0(3) ?
C21 O5 Mn1 . . 125.1(3) ?
C11 O6 Mn1 . 2_566 129.8(3) ?
C16 O7 Mn3 . . 129.6(3) ?
C16 O8 Mn2 . 2_566 123.8(3) ?
C16 O8 Mn1 . 2_566 144.7(3) ?
Mn2 O8 Mn1 2_566 2_566 86.87(11) ?
C6 O9 Mn3 . . 123.9(3) ?
C1 O10 Mn3 . . 129.1(3) ?
C1 O11 Mn2 . . 131.1(3) ?
C26 O12 Mn1 . . 130.1(3) ?
C53 O13 C50 . . 100.3(15) ?

_database_code_depnum_ccdc_archive 'CCDC 989340'
#######################################################################
#
#                 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_I
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C60 H86 Mn6 N4 O22 S4, C4 H8 O, 3 (C2 H6 O)'
_chemical_formula_sum            'C70 H112 Mn6 N4 O26 S4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1883.51

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.930(8)
_cell_length_b                   12.816(3)
_cell_length_c                   48.811(14)
_cell_angle_alpha                90
_cell_angle_beta                 95.693(7)
_cell_angle_gamma                90
_cell_volume                     17386.(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7856

_exptl_absorpt_coefficient_mu    1.014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.88

_exptl_special_details           
;

A X-ray quality crystal was selected under ambient conditions
and covered with PARATONE oil
The crystal was mounted and centered in the X-ray beam by
using a video camera.The crystal evaluation and data
collection were performed on APEX-2 CCD diffractometer
with the detector to crystal distance of 5cm. 
The initial cell constants were obtained from three series of
OMEGA scans at different starting angles. Each series consisted
of 30 frames collected at intervals of 0.3 in a 10 range about
OMEGA with the exposure time of 10 seconds per frame. The 
obtained reflections were successfully indexed by an automated
indexing routine built to APEX2 program package. The final cell 
constants were calculated from a set of strong reflections from
the actual data collection.  

The data were collected using the full sphere routine by
collecting four sets of frames with 0.3 scans in ω with an
exposure time 10 sec per frame. This dataset was corrected for 
Lorentz and polarization effects. The absorption correction was
based on a fit of a spherical harmonic function to the empirical
transmission surface as sampled by multiple equivalent 
measurements using SADABS software. 
;

_diffrn_ambient_temperature      173.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              X-Ray

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            57254
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_full        23.27
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_limit_l_max       54

_refine_special_details          
;
The systematic absences in the diffraction data were consistent for the
stated space group. The position of almost all non-hydrogen atoms
were found by direct methods. The remaining atoms were located in an 
alternating series of least-squares cycles on difference Fourier maps.
All non-hydrogen atoms were refined in full-matrix anisotropic approximation.
All hydrogen atoms were placed in the structure factor calculation at
idealized positions and were allowed to ride on the neighboring atoms with
relative isotropic displacement coefficients. 

High thermal motion is typical for terminal Et groups in this family of 
clusters. SIMU and DELU restraints were used to obtain reasonable 
displacement ellipsoids for atoms in terminal ligands.

Huge voids were detected in a unit cell, therefore SQUEEZE was applied.
R-factor of modified data was significantly inproved comparing to
original dataset.    

Final results were tested with CHECKCIF routine and all A-warnings (if any)
were addressed on the very top of this file.

;

_reflns_number_total             12459
_reflns_number_gt                9430
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.1059
_refine_ls_wR_factor_gt          0.2406
_refine_ls_wR_factor_ref         0.2507
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.147
_refine_ls_number_reflns         12459
_refine_ls_number_parameters     910
_refine_ls_number_restraints     278
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0656P)²+489.5515P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.708
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 Suite (Bruker AXS, 2013)'
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2013)'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'XSHELL (Bruker AXS, 2007)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn1 0.68968(5) 1.02409(12) 0.42354(3) 0.0286(4) Uani d . . . 1 . .
Mn Mn2 0.52294(5) 0.90990(12) 0.42427(3) 0.0300(4) Uani d . . . 1 . .
Mn Mn3 0.66043(6) 1.10119(14) 0.35011(3) 0.0365(4) Uani d . . . 1 . .
Mn Mn4 0.59424(5) 0.93712(12) 0.37763(3) 0.0296(4) Uani d . . . 1 . .
Mn Mn5 0.58660(5) 1.12993(12) 0.40519(3) 0.0258(4) Uani d . . . 1 . .
Mn Mn6 0.49216(6) 1.08933(14) 0.36364(3) 0.0354(4) Uani d . . . 1 . .
S S1 0.42874(10) 0.5866(2) 0.51849(6) 0.0406(7) Uani d . . . 1 . .
S S2 0.40783(9) 0.4504(2) 0.49945(6) 0.0364(7) Uani d . . . 1 . .
S S3 0.74172(12) 1.2212(3) 0.22491(6) 0.0563(9) Uani d . . . 1 . .
S S4 0.69949(12) 1.3381(3) 0.20773(6) 0.0505(8) Uani d . . . 1 . .
C C1 0.6823(4) 0.8629(9) 0.3544(3) 0.044(3) Uani d U . . 1 . .
C C2 0.7144(5) 0.7690(11) 0.3504(3) 0.064(3) Uani d U . . 1 . .
H H2 0.7341 0.7833 0.3348 0.077 Uiso calc U . R 1 . .
C C3 0.6888(7) 0.6683(12) 0.3455(4) 0.098(5) Uani d U . . 1 . .
H H3A 0.674 0.648 0.3621 0.148 Uiso calc U . R 1 . .
H H3B 0.7117 0.6145 0.3411 0.148 Uiso calc U . R 1 . .
H H3C 0.6637 0.6759 0.3301 0.148 Uiso calc U . R 1 . .
C C4 0.7484(6) 0.7542(14) 0.3773(4) 0.100(5) Uani d U . . 1 . .
H H4A 0.7293 0.7524 0.3931 0.15 Uiso calc U . R 1 . .
H H4B 0.7712 0.8124 0.3795 0.15 Uiso calc U . R 1 . .
H H4C 0.766 0.6885 0.3764 0.15 Uiso calc U . R 1 . .
C C5 0.7581(4) 1.0962(11) 0.3822(3) 0.057(3) Uani d U . . 1 . .
C C6 0.8120(4) 1.1147(13) 0.3791(3) 0.066(3) Uani d U . . 1 . .
H H6 0.8175 1.1918 0.3795 0.079 Uiso calc U . R 1 . .
C C7 0.8447(6) 1.0682(19) 0.4017(4) 0.127(6) Uani d U . . 1 . .
H H7A 0.8722 1.0357 0.3941 0.19 Uiso calc U . R 1 . .
H H7B 0.8273 1.0153 0.4113 0.19 Uiso calc U . R 1 . .
H H7C 0.8563 1.123 0.4148 0.19 Uiso calc U . R 1 . .
C C8 0.8215(6) 1.0764(15) 0.3514(4) 0.105(5) Uani d U . . 1 . .
H H8A 0.8553 1.0892 0.3486 0.157 Uiso calc U . R 1 . .
H H8B 0.8006 1.1135 0.3373 0.157 Uiso calc U . R 1 . .
H H8C 0.8148 1.0014 0.3501 0.157 Uiso calc U . R 1 . .
C C9 0.6372(4) 0.8153(8) 0.4295(2) 0.030(2) Uani d U . . 1 . .
C C10 0.6344(4) 0.7051(8) 0.4424(2) 0.034(2) Uani d U . . 1 . .
H H10 0.6135 0.7104 0.4579 0.041 Uiso calc U . R 1 . .
C C11 0.6098(4) 0.6299(8) 0.4210(3) 0.044(3) Uani d U . . 1 . .
H H11A 0.6279 0.6279 0.4049 0.066 Uiso calc U . R 1 . .
H H11B 0.5769 0.6538 0.4156 0.066 Uiso calc U . R 1 . .
H H11C 0.6088 0.5599 0.429 0.066 Uiso calc U . R 1 . .
C C12 0.6831(4) 0.6655(9) 0.4544(3) 0.045(3) Uani d U . . 1 . .
H H12A 0.68 0.5934 0.4607 0.068 Uiso calc U . R 1 . .
H H12B 0.6952 0.7095 0.47 0.068 Uiso calc U . R 1 . .
H H12C 0.7057 0.668 0.4403 0.068 Uiso calc U . R 1 . .
C C13 0.5149(4) 0.7807(10) 0.3701(3) 0.049(3) Uani d U . . 1 . .
C C14 0.4891(5) 0.7059(12) 0.3492(3) 0.068(3) Uani d U . . 1 . .
H H14 0.5132 0.6816 0.3368 0.081 Uiso calc U . R 1 . .
C C15 0.4719(7) 0.6118(15) 0.3635(4) 0.113(6) Uani d U . . 1 . .
H H15A 0.4995 0.5758 0.3733 0.169 Uiso calc U . R 1 . .
H H15B 0.4555 0.5645 0.3498 0.169 Uiso calc U . R 1 . .
H H15C 0.4495 0.6333 0.3766 0.169 Uiso calc U . R 1 . .
C C16 0.4518(8) 0.7619(17) 0.3323(5) 0.140(7) Uani d U . . 1 . .
H H16A 0.4354 0.8102 0.3438 0.211 Uiso calc U . R 1 . .
H H16B 0.4284 0.7119 0.3236 0.211 Uiso calc U . R 1 . .
H H16C 0.4663 0.8012 0.318 0.211 Uiso calc U . R 1 . .
C C17 0.5970(3) 1.0272(8) 0.4644(2) 0.029(2) Uani d U . . 1 . .
C C18 0.6211(4) 1.0296(9) 0.4934(2) 0.035(2) Uani d U . . 1 . .
H H18 0.5953 1.0356 0.5061 0.042 Uiso calc U . R 1 . .
C C19 0.6473(4) 0.9266(9) 0.4997(2) 0.046(3) Uani d U . . 1 . .
H H19A 0.624 0.8692 0.4983 0.069 Uiso calc U . R 1 . .
H H19B 0.6636 0.9287 0.5184 0.069 Uiso calc U . R 1 . .
H H19C 0.671 0.9156 0.4865 0.069 Uiso calc U . R 1 . .
C C20 0.6551(4) 1.1228(10) 0.4991(2) 0.047(3) Uani d U . . 1 . .
H H20A 0.6839 1.1126 0.4894 0.071 Uiso calc U . R 1 . .
H H20B 0.6644 1.1283 0.5189 0.071 Uiso calc U . R 1 . .
H H20C 0.6387 1.1869 0.4925 0.071 Uiso calc U . R 1 . .
C C21 0.6708(4) 1.2625(8) 0.4229(2) 0.035(2) Uani d U . . 1 . .
C C22 0.6906(4) 1.3736(8) 0.4258(3) 0.042(2) Uani d U . . 1 . .
H H22 0.6638 1.4206 0.4301 0.05 Uiso calc U . R 1 . .
C C23 0.7056(5) 1.4054(11) 0.3979(3) 0.067(4) Uani d U . . 1 . .
H H23A 0.7279 1.3533 0.3917 0.101 Uiso calc U . R 1 . .
H H23B 0.7216 1.4735 0.3994 0.101 Uiso calc U . R 1 . .
H H23C 0.6771 1.4099 0.3845 0.101 Uiso calc U . R 1 . .
C C24 0.7312(4) 1.3829(10) 0.4491(3) 0.059(3) Uani d U . . 1 . .
H H24A 0.7546 1.3267 0.4475 0.088 Uiso calc U . R 1 . .
H H24B 0.7178 1.3773 0.4669 0.088 Uiso calc U . R 1 . .
H H24C 0.7472 1.4505 0.4479 0.088 Uiso calc U . R 1 . .
C C25 0.5801(4) 1.2668(9) 0.3516(3) 0.048(3) Uani d U . . 1 . .
C C26 0.5550(5) 1.3655(11) 0.3395(3) 0.069(3) Uani d U . . 1 . .
H H26 0.5284 1.3862 0.3507 0.083 Uiso calc U . R 1 . .
C C27 0.5887(6) 1.4536(11) 0.3375(4) 0.096(5) Uani d U . . 1 . .
H H27A 0.6025 1.4734 0.356 0.145 Uiso calc U . R 1 . .
H H27B 0.5713 1.5132 0.3288 0.145 Uiso calc U . R 1 . .
H H27C 0.6145 1.4326 0.3265 0.145 Uiso calc U . R 1 . .
C C28 0.5335(7) 1.3389(16) 0.3083(4) 0.106(5) Uani d U . . 1 . .
H H28A 0.5047 1.3811 0.3034 0.159 Uiso calc U . R 1 . .
H H28B 0.5251 1.2647 0.3069 0.159 Uiso calc U . R 1 . .
H H28C 0.5577 1.3547 0.2957 0.159 Uiso calc U . R 1 . .
C C29 0.4243(4) 0.9652(11) 0.3957(3) 0.053(3) Uani d U . . 1 . .
C C30 0.3720(5) 0.9313(14) 0.3976(3) 0.071(3) Uani d U . . 1 . .
H H30 0.3647 0.8832 0.3816 0.085 Uiso calc U . R 1 . .
C C31 0.3419(6) 1.0292(16) 0.3899(4) 0.112(6) Uani d U . . 1 . .
H H31A 0.3077 1.0107 0.3876 0.168 Uiso calc U . R 1 . .
H H31B 0.3513 1.0583 0.3727 0.168 Uiso calc U . R 1 . .
H H31C 0.3476 1.0812 0.4046 0.168 Uiso calc U . R 1 . .
C C32 0.3661(6) 0.8649(19) 0.4224(4) 0.122(6) Uani d U . . 1 . .
H H32A 0.3571 0.9091 0.4374 0.182 Uiso calc U . R 1 . .
H H32B 0.3964 0.8292 0.4281 0.182 Uiso calc U . R 1 . .
H H32C 0.3408 0.813 0.4178 0.182 Uiso calc U . R 1 . .
C C33 0.4925(3) 1.2206(8) 0.4172(2) 0.030(2) Uani d U . . 1 . .
C C34 0.4649(4) 1.2805(9) 0.4372(2) 0.039(2) Uani d U . . 1 . .
H H34 0.4881 1.3161 0.451 0.047 Uiso calc U . R 1 . .
C C35 0.4343(4) 1.2030(10) 0.4521(3) 0.051(3) Uani d U . . 1 . .
H H35A 0.4054 1.1846 0.44 0.076 Uiso calc U . R 1 . .
H H35B 0.4249 1.2352 0.469 0.076 Uiso calc U . R 1 . .
H H35C 0.4531 1.1399 0.4568 0.076 Uiso calc U . R 1 . .
C C36 0.4318(5) 1.3618(11) 0.4224(3) 0.060(4) Uani d U . . 1 . .
H H36A 0.4512 1.4148 0.4142 0.09 Uiso calc U . R 1 . .
H H36B 0.4125 1.3951 0.4357 0.09 Uiso calc U . R 1 . .
H H36C 0.4104 1.3279 0.408 0.09 Uiso calc U . R 1 . .
C C37 0.5519(6) 1.0082(13) 0.3187(3) 0.064(3) Uani d U . . 1 . .
C C38 0.5562(6) 0.9669(15) 0.2891(3) 0.085(4) Uani d U . . 1 . .
H H38 0.5248 0.9336 0.2824 0.102 Uiso calc U . R 1 . .
C C39 0.5617(9) 1.0622(19) 0.2717(4) 0.135(6) Uani d U . . 1 . .
H H39A 0.5815 1.114 0.2823 0.203 Uiso calc U . R 1 . .
H H39B 0.5299 1.092 0.266 0.203 Uiso calc U . R 1 . .
H H39C 0.5773 1.0428 0.2553 0.203 Uiso calc U . R 1 . .
C C40 0.5951(8) 0.8848(19) 0.2879(4) 0.130(6) Uani d U . . 1 . .
H H40A 0.5983 0.8666 0.2687 0.194 Uiso calc U . R 1 . .
H H40B 0.5863 0.8224 0.2979 0.194 Uiso calc U . R 1 . .
H H40C 0.6257 0.9123 0.2965 0.194 Uiso calc U . R 1 . .
C C41 0.4887(3) 0.8256(9) 0.4812(2) 0.031(2) Uani d . . . 1 . .
H H41 0.4978 0.8947 0.4866 0.038 Uiso calc U . R 1 . .
C C42 0.4666(4) 0.7650(9) 0.4997(2) 0.035(3) Uani d . . . 1 . .
H H42 0.4594 0.7931 0.5168 0.042 Uiso calc U . R 1 . .
C C43 0.4550(3) 0.6614(8) 0.4927(2) 0.026(2) Uani d . . . 1 . .
C C44 0.4638(4) 0.6269(9) 0.4671(2) 0.041(3) Uani d . . . 1 . .
H H44 0.455 0.5578 0.4616 0.05 Uiso calc U . R 1 . .
C C45 0.4853(4) 0.6914(9) 0.4492(3) 0.044(3) Uani d . . . 1 . .
H H45 0.4912 0.6654 0.4316 0.053 Uiso calc U . R 1 . .
C C46 0.3486(3) 0.4765(9) 0.4832(2) 0.033(3) Uani d . . . 1 . .
C C47 0.3229(4) 0.3921(9) 0.4721(2) 0.038(3) Uani d . . . 1 . .
H H47 0.3368 0.3243 0.4731 0.046 Uiso calc U . R 1 . .
C C48 0.2765(4) 0.4066(9) 0.4593(2) 0.036(3) Uani d . . . 1 . .
H H48 0.259 0.3474 0.4521 0.044 Uiso calc U . R 1 . .
C C49 0.2810(4) 0.5803(9) 0.4676(2) 0.040(3) Uani d . . . 1 . .
H H49 0.2668 0.6476 0.466 0.047 Uiso calc U . R 1 . .
C C50 0.3276(4) 0.5726(9) 0.4814(2) 0.039(3) Uani d . . . 1 . .
H H50 0.3439 0.6324 0.4891 0.046 Uiso calc U . R 1 . .
C C51 0.6729(5) 1.2306(13) 0.2939(3) 0.071(4) Uani d . . . 1 . .
H H51 0.6524 1.2773 0.3024 0.085 Uiso calc U . R 1 . .
C C61 0.7618(11) 0.453(3) 0.3101(6) 0.171(7) Uani d U . . 1 . .
H H61A 0.7262 0.4529 0.3084 0.205 Uiso calc U . R 1 . .
H H61B 0.7729 0.5205 0.3184 0.205 Uiso calc U . R 1 . .
C C52 0.6878(5) 1.2597(12) 0.2692(3) 0.058(3) Uani d U . . 1 . .
H H52 0.6771 1.3235 0.2608 0.07 Uiso calc U . R 1 . .
C C62 0.7815(11) 0.360(3) 0.3295(6) 0.176(7) Uani d U . . 1 . .
H H62A 0.7868 0.3792 0.3492 0.211 Uiso calc U . R 1 . .
H H62B 0.7621 0.2955 0.327 0.211 Uiso calc U . R 1 . .
C C53 0.7181(4) 1.1960(11) 0.2568(2) 0.049(3) Uani d U . . 1 . .
C C63 0.8246(11) 0.357(3) 0.3161(6) 0.180(7) Uani d U . . 1 . .
H H63A 0.8402 0.2894 0.3206 0.216 Uiso calc U . R 1 . .
H H63B 0.8461 0.4118 0.3248 0.216 Uiso calc U . R 1 . .
C C54 0.7315(4) 1.1015(11) 0.2696(2) 0.054(3) Uani d U . . 1 . .
H H54 0.7523 1.0545 0.2615 0.065 Uiso calc U . R 1 . .
C C64 0.8239(11) 0.372(3) 0.2849(6) 0.176(7) Uani d U . . 1 . .
H H64A 0.8186 0.306 0.2745 0.212 Uiso calc U . R 1 . .
H H64B 0.8527 0.4085 0.2795 0.212 Uiso calc U . R 1 . .
C C55 0.7136(5) 1.0775(12) 0.2946(3) 0.060(4) Uani d . . . 1 . .
H H55 0.7222 1.0126 0.3031 0.072 Uiso calc U . R 1 . .
C C56 0.6477(4) 1.2732(9) 0.1913(2) 0.040(3) Uani d . . . 1 . .
C C57 0.6346(5) 1.1711(10) 0.1971(3) 0.053(3) Uani d . . . 1 . .
H H57 0.6537 1.1306 0.2103 0.064 Uiso calc U . R 1 . .
C C58 0.6199(4) 1.3281(10) 0.1717(2) 0.050(3) Uani d . . . 1 . .
H H58 0.6276 1.3979 0.1673 0.06 Uiso calc U . R 1 . .
C C59 0.4208(5) 1.2778(10) 0.3418(3) 0.052(3) Uani d . . . 1 . .
H H59 0.4399 1.315 0.3557 0.063 Uiso calc U . R 1 . .
C C60 0.4069(5) 1.1299(12) 0.3169(3) 0.063(4) Uani d . . . 1 . .
H H60 0.4163 1.0612 0.3125 0.076 Uiso calc U . R 1 . .
N N1 0.4982(3) 0.7928(7) 0.45621(18) 0.034(2) Uani d . . . 1 . .
N N2 0.2555(3) 0.5007(6) 0.45670(18) 0.031(2) Uani d . . . 1 . .
N N3 0.4338(3) 1.1821(8) 0.33602(19) 0.045(2) Uani d . . . 1 . .
N N4 0.6850(3) 1.1411(8) 0.30720(19) 0.042(2) Uani d . . . 1 . .
O O1 0.6345(2) 1.0514(5) 0.38895(13) 0.0257(15) Uani d . . . 1 . .
O O2 0.5466(2) 1.0166(5) 0.39286(13) 0.0270(15) Uani d . . . 1 . .
O O3 0.7468(3) 1.0247(6) 0.39826(16) 0.046(2) Uani d . . . 1 . .
O O4 0.6469(3) 0.8462(6) 0.36797(14) 0.0383(18) Uani d . . . 1 . .
O O5 0.5116(3) 1.0299(7) 0.32510(15) 0.047(2) Uani d . . . 1 . .
O O6 0.4714(2) 1.1944(6) 0.39478(14) 0.0393(19) Uani d . . . 1 . .
O O7 0.5907(3) 1.0117(6) 0.33552(15) 0.0427(19) Uani d . . . 1 . .
O O8 0.6918(3) 0.9489(6) 0.34364(16) 0.045(2) Uani d . . . 1 . .
O O9 0.7283(3) 1.1554(6) 0.36744(16) 0.043(2) Uani d . . . 1 . .
O O10 0.5377(2) 1.2005(5) 0.42546(13) 0.0258(15) Uani d . . . 1 . .
O O11 0.5543(2) 0.9911(6) 0.46073(14) 0.0330(17) Uani d . . . 1 . .
O O12 0.6202(2) 1.0614(6) 0.44554(14) 0.0329(17) Uani d . . . 1 . .
O O13 0.6989(2) 1.1902(5) 0.43093(15) 0.0348(17) Uani d . . . 1 . .
O O14 0.6272(2) 1.2538(5) 0.41277(15) 0.0335(17) Uani d . . . 1 . .
O O15 0.6759(2) 0.8627(5) 0.43142(14) 0.0303(16) Uani d . . . 1 . .
O O16 0.4370(3) 0.9826(6) 0.37218(16) 0.0402(19) Uani d . . . 1 . .
O O17 0.5553(3) 1.2085(6) 0.36606(14) 0.0356(17) Uani d . . . 1 . .
O O18 0.5981(2) 0.8520(5) 0.41788(13) 0.0279(16) Uani d . . . 1 . .
O O19 0.5494(3) 0.8321(6) 0.36055(15) 0.0396(18) Uani d . . . 1 . .
O O20 0.5028(2) 0.7907(6) 0.39365(15) 0.0374(18) Uani d . . . 1 . .
O O21 0.4520(2) 0.9662(6) 0.41835(15) 0.0375(18) Uani d . . . 1 . .
O O22 0.6218(3) 1.2462(6) 0.34549(16) 0.0436(19) Uani d . . . 1 . .
O O23 0.7785(8) 0.4426(12) 0.2835(3) 0.160(7) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 O3 . 2.112(7) ?
Mn1 O15 . 2.146(7) ?
Mn1 O13 . 2.170(7) ?
Mn1 O1 . 2.198(7) ?
Mn1 N2 3 2.345(8) ?
Mn1 O12 . 2.357(7) ?
Mn1 Mn5 . 3.228(2) ?
Mn2 O21 . 2.101(7) ?
Mn2 O11 . 2.170(7) ?
Mn2 O20 . 2.172(7) ?
Mn2 O2 . 2.204(7) ?
Mn2 O18 . 2.277(7) ?
Mn2 N1 . 2.318(9) ?
Mn2 Mn4 . 3.189(2) ?
Mn3 O9 . 2.116(8) ?
Mn3 O22 . 2.149(8) ?
Mn3 O8 . 2.176(8) ?
Mn3 O1 . 2.190(6) ?
Mn3 O7 . 2.311(8) ?
Mn3 N4 . 2.324(9) ?
Mn3 Mn4 . 3.184(2) ?
Mn4 O2 . 1.886(6) ?
Mn4 O1 . 1.895(6) ?
Mn4 O19 . 1.967(8) ?
Mn4 O4 . 1.970(7) ?
Mn4 O18 . 2.240(7) ?
Mn4 O7 . 2.260(7) ?
Mn4 Mn5 . 2.832(2) ?
Mn5 O2 . 1.894(7) ?
Mn5 O1 . 1.909(6) ?
Mn5 O14 . 1.966(7) ?
Mn5 O10 . 1.984(6) ?
Mn5 O17 . 2.257(7) ?
Mn5 O12 . 2.273(7) ?
Mn5 Mn6 . 3.206(2) ?
Mn6 O16 . 2.132(8) ?
Mn6 O5 . 2.148(8) ?
Mn6 O6 . 2.153(8) ?
Mn6 O2 . 2.188(7) ?
Mn6 O17 . 2.327(8) ?
Mn6 N3 . 2.336(10) ?
S1 C43 . 1.795(10) ?
S1 S2 . 2.035(4) ?
S2 C46 . 1.795(10) ?
S3 C53 . 1.781(11) ?
S3 S4 . 2.035(5) ?
S4 C56 . 1.788(11) ?
C1 O4 . 1.263(12) ?
C1 O8 . 1.260(13) ?
C1 C2 . 1.523(16) ?
C2 C3 . 1.48(2) ?
C2 C4 . 1.55(2) ?
C2 H2 . 1.0 ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C4 H4C . 0.98 ?
C5 O3 . 1.266(14) ?
C5 O9 . 1.292(14) ?
C5 C6 . 1.545(16) ?
C6 C8 . 1.49(2) ?
C6 C7 . 1.49(2) ?
C6 H6 . 1.0 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 O15 . 1.235(12) ?
C9 O18 . 1.271(12) ?
C9 C10 . 1.552(14) ?
C10 C12 . 1.515(15) ?
C10 C11 . 1.532(15) ?
C10 H10 . 1.0 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 O20 . 1.240(14) ?
C13 O19 . 1.289(14) ?
C13 C14 . 1.526(18) ?
C14 C16 . 1.45(2) ?
C14 C15 . 1.50(2) ?
C14 H14 . 1.0 ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 O12 . 1.259(11) ?
C17 O11 . 1.274(12) ?
C17 C18 . 1.506(14) ?
C18 C19 . 1.526(15) ?
C18 C20 . 1.533(15) ?
C18 H18 . 1.0 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 O13 . 1.251(12) ?
C21 O14 . 1.273(12) ?
C21 C22 . 1.528(15) ?
C22 C23 . 1.519(17) ?
C22 C24 . 1.530(17) ?
C22 H22 . 1.0 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 O22 . 1.261(13) ?
C25 O17 . 1.276(13) ?
C25 C26 . 1.535(17) ?
C26 C27 . 1.48(2) ?
C26 C28 . 1.62(2) ?
C26 H26 . 1.0 ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 O16 . 1.253(14) ?
C29 O21 . 1.286(14) ?
C29 C30 . 1.537(17) ?
C30 C32 . 1.50(2) ?
C30 C31 . 1.54(2) ?
C30 H30 . 1.0 ?
C31 H31A . 0.98 ?
C31 H31B . 0.98 ?
C31 H31C . 0.98 ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
C33 O6 . 1.237(12) ?
C33 O10 . 1.311(12) ?
C33 C34 . 1.511(14) ?
C34 C36 . 1.525(16) ?
C34 C35 . 1.538(16) ?
C34 H34 . 1.0 ?
C35 H35A . 0.98 ?
C35 H35B . 0.98 ?
C35 H35C . 0.98 ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
C37 O5 . 1.229(16) ?
C37 O7 . 1.293(15) ?
C37 C38 . 1.558(19) ?
C38 C39 . 1.50(3) ?
C38 C40 . 1.52(2) ?
C38 H38 . 1.0 ?
C39 H39A . 0.98 ?
C39 H39B . 0.98 ?
C39 H39C . 0.98 ?
C40 H40A . 0.98 ?
C40 H40B . 0.98 ?
C40 H40C . 0.98 ?
C41 N1 . 1.343(13) ?
C41 C42 . 1.380(14) ?
C41 H41 . 0.95 ?
C42 C43 . 1.401(15) ?
C42 H42 . 0.95 ?
C43 C44 . 1.369(15) ?
C44 C45 . 1.384(15) ?
C44 H44 . 0.95 ?
C45 N1 . 1.383(14) ?
C45 H45 . 0.95 ?
C46 C50 . 1.363(15) ?
C46 C47 . 1.380(15) ?
C47 C48 . 1.394(15) ?
C47 H47 . 0.95 ?
C48 N2 . 1.341(13) ?
C48 H48 . 0.95 ?
C49 N2 . 1.326(13) ?
C49 C50 . 1.407(15) ?
C49 H49 . 0.95 ?
C50 H50 . 0.95 ?
C51 N4 . 1.345(17) ?
C51 C52 . 1.365(17) ?
C51 H51 . 0.95 ?
C61 O23 . 1.43(3) ?
C61 C62 . 1.59(4) ?
C61 H61A . 0.99 ?
C61 H61B . 0.99 ?
C52 C53 . 1.361(17) ?
C52 H52 . 0.95 ?
C62 C63 . 1.42(3) ?
C62 H62A . 0.99 ?
C62 H62B . 0.99 ?
C53 C54 . 1.396(18) ?
C63 C64 . 1.53(3) ?
C63 H63A . 0.99 ?
C63 H63B . 0.99 ?
C54 C55 . 1.400(16) ?
C54 H54 . 0.95 ?
C64 O23 . 1.55(3) ?
C64 H64A . 0.99 ?
C64 H64B . 0.99 ?
C55 N4 . 1.331(16) ?
C55 H55 . 0.95 ?
C56 C58 . 1.367(16) ?
C56 C57 . 1.394(16) ?
C57 C60 2_655 1.390(17) ?
C57 H57 . 0.95 ?
C58 C59 2_655 1.410(17) ?
C58 H58 . 0.95 ?
C59 N3 . 1.317(15) ?
C59 C58 2_655 1.410(17) ?
C59 H59 . 0.95 ?
C60 N3 . 1.321(16) ?
C60 C57 2_655 1.389(17) ?
C60 H60 . 0.95 ?
N2 Mn1 3_445 2.345(8) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 Mn1 O15 . . 105.5(3) ?
O3 Mn1 O13 . . 90.6(3) ?
O15 Mn1 O13 . . 159.4(3) ?
O3 Mn1 O1 . . 93.6(3) ?
O15 Mn1 O1 . . 99.6(3) ?
O13 Mn1 O1 . . 91.9(3) ?
O3 Mn1 N2 . 3 79.5(3) ?
O15 Mn1 N2 . 3 84.0(3) ?
O13 Mn1 N2 . 3 86.5(3) ?
O1 Mn1 N2 . 3 172.9(3) ?
O3 Mn1 O12 . . 165.7(3) ?
O15 Mn1 O12 . . 86.8(2) ?
O13 Mn1 O12 . . 79.3(3) ?
O1 Mn1 O12 . . 76.8(2) ?
N2 Mn1 O12 3 . 109.6(3) ?
O3 Mn1 Mn5 . . 122.8(2) ?
O15 Mn1 Mn5 . . 106.51(18) ?
O13 Mn1 Mn5 . . 73.82(18) ?
O1 Mn1 Mn5 . . 35.12(17) ?
N2 Mn1 Mn5 3 . 149.5(2) ?
O12 Mn1 Mn5 . . 44.75(17) ?
O21 Mn2 O11 . . 104.3(3) ?
O21 Mn2 O20 . . 88.3(3) ?
O11 Mn2 O20 . . 163.3(3) ?
O21 Mn2 O2 . . 92.0(3) ?
O11 Mn2 O2 . . 98.5(3) ?
O20 Mn2 O2 . . 91.9(3) ?
O21 Mn2 O18 . . 164.3(3) ?
O11 Mn2 O18 . . 88.0(2) ?
O20 Mn2 O18 . . 81.7(3) ?
O2 Mn2 O18 . . 76.3(2) ?
O21 Mn2 N1 . . 88.6(3) ?
O11 Mn2 N1 . . 83.2(3) ?
O20 Mn2 N1 . . 86.2(3) ?
O2 Mn2 N1 . . 178.0(3) ?
O18 Mn2 N1 . . 102.8(3) ?
O21 Mn2 Mn4 . . 120.7(2) ?
O11 Mn2 Mn4 . . 107.64(18) ?
O20 Mn2 Mn4 . . 73.95(19) ?
O2 Mn2 Mn4 . . 35.31(17) ?
O18 Mn2 Mn4 . . 44.63(17) ?
N1 Mn2 Mn4 . . 143.1(2) ?
O9 Mn3 O22 . . 100.3(3) ?
O9 Mn3 O8 . . 89.7(3) ?
O22 Mn3 O8 . . 165.0(3) ?
O9 Mn3 O1 . . 96.3(3) ?
O22 Mn3 O1 . . 97.9(3) ?
O8 Mn3 O1 . . 92.1(3) ?
O9 Mn3 O7 . . 168.7(3) ?
O22 Mn3 O7 . . 89.9(3) ?
O8 Mn3 O7 . . 81.3(3) ?
O1 Mn3 O7 . . 77.4(2) ?
O9 Mn3 N4 . . 87.4(3) ?
O22 Mn3 N4 . . 84.5(3) ?
O8 Mn3 N4 . . 84.7(3) ?
O1 Mn3 N4 . . 175.1(3) ?
O7 Mn3 N4 . . 98.4(3) ?
O9 Mn3 Mn4 . . 125.7(2) ?
O22 Mn3 Mn4 . . 108.0(2) ?
O8 Mn3 Mn4 . . 74.2(2) ?
O1 Mn3 Mn4 . . 35.59(17) ?
O7 Mn3 Mn4 . . 45.20(18) ?
N4 Mn3 Mn4 . . 139.5(3) ?
O2 Mn4 O1 . . 83.7(3) ?
O2 Mn4 O19 . . 95.3(3) ?
O1 Mn4 O19 . . 170.8(3) ?
O2 Mn4 O4 . . 170.6(3) ?
O1 Mn4 O4 . . 95.2(3) ?
O19 Mn4 O4 . . 87.3(3) ?
O2 Mn4 O18 . . 83.8(3) ?
O1 Mn4 O18 . . 98.3(3) ?
O19 Mn4 O18 . . 90.7(3) ?
O4 Mn4 O18 . . 87.1(3) ?
O2 Mn4 O7 . . 99.3(3) ?
O1 Mn4 O7 . . 84.8(3) ?
O19 Mn4 O7 . . 86.3(3) ?
O4 Mn4 O7 . . 89.9(3) ?
O18 Mn4 O7 . . 175.9(3) ?
O2 Mn4 Mn5 . . 41.6(2) ?
O1 Mn4 Mn5 . . 42.08(19) ?
O19 Mn4 Mn5 . . 136.4(2) ?
O4 Mn4 Mn5 . . 136.3(2) ?
O18 Mn4 Mn5 . . 90.45(18) ?
O7 Mn4 Mn5 . . 93.7(2) ?
O2 Mn4 Mn3 . . 105.8(2) ?
O1 Mn4 Mn3 . . 42.3(2) ?
O19 Mn4 Mn3 . . 130.2(2) ?
O4 Mn4 Mn3 . . 79.1(2) ?
O18 Mn4 Mn3 . . 135.40(18) ?
O7 Mn4 Mn3 . . 46.5(2) ?
Mn5 Mn4 Mn3 . . 72.44(6) ?
O2 Mn4 Mn2 . . 42.5(2) ?
O1 Mn4 Mn2 . . 105.7(2) ?
O19 Mn4 Mn2 . . 79.1(2) ?
O4 Mn4 Mn2 . . 129.8(2) ?
O18 Mn4 Mn2 . . 45.57(17) ?
O7 Mn4 Mn2 . . 136.2(2) ?
Mn5 Mn4 Mn2 . . 71.00(5) ?
Mn3 Mn4 Mn2 . . 143.44(7) ?
O2 Mn5 O1 . . 83.1(3) ?
O2 Mn5 O14 . . 172.3(3) ?
O1 Mn5 O14 . . 95.1(3) ?
O2 Mn5 O10 . . 95.4(3) ?
O1 Mn5 O10 . . 173.7(3) ?
O14 Mn5 O10 . . 87.2(3) ?
O2 Mn5 O17 . . 84.6(3) ?
O1 Mn5 O17 . . 96.4(3) ?
O14 Mn5 O17 . . 88.1(3) ?
O10 Mn5 O17 . . 89.5(3) ?
O2 Mn5 O12 . . 99.1(3) ?
O1 Mn5 O12 . . 84.8(3) ?
O14 Mn5 O12 . . 88.1(3) ?
O10 Mn5 O12 . . 89.4(3) ?
O17 Mn5 O12 . . 176.1(3) ?
O2 Mn5 Mn4 . . 41.38(19) ?
O1 Mn5 Mn4 . . 41.71(19) ?
O14 Mn5 Mn4 . . 136.5(2) ?
O10 Mn5 Mn4 . . 136.3(2) ?
O17 Mn5 Mn4 . . 91.62(19) ?
O12 Mn5 Mn4 . . 91.73(19) ?
O2 Mn5 Mn6 . . 41.6(2) ?
O1 Mn5 Mn6 . . 102.6(2) ?
O14 Mn5 Mn6 . . 132.4(2) ?
O10 Mn5 Mn6 . . 79.93(19) ?
O17 Mn5 Mn6 . . 46.53(19) ?
O12 Mn5 Mn6 . . 136.78(19) ?
Mn4 Mn5 Mn6 . . 69.76(6) ?
O2 Mn5 Mn1 . . 104.3(2) ?
O1 Mn5 Mn1 . . 41.5(2) ?
O14 Mn5 Mn1 . . 78.7(2) ?
O10 Mn5 Mn1 . . 133.87(19) ?
O17 Mn5 Mn1 . . 132.99(19) ?
O12 Mn5 Mn1 . . 46.88(17) ?
Mn4 Mn5 Mn1 . . 70.00(5) ?
Mn6 Mn5 Mn1 . . 139.69(7) ?
O16 Mn6 O5 . . 101.2(3) ?
O16 Mn6 O6 . . 90.7(3) ?
O5 Mn6 O6 . . 161.6(3) ?
O16 Mn6 O2 . . 93.9(3) ?
O5 Mn6 O2 . . 101.6(3) ?
O6 Mn6 O2 . . 91.4(3) ?
O16 Mn6 O17 . . 165.9(3) ?
O5 Mn6 O17 . . 91.2(3) ?
O6 Mn6 O17 . . 79.0(3) ?
O2 Mn6 O17 . . 76.8(2) ?
O16 Mn6 N3 . . 87.9(3) ?
O5 Mn6 N3 . . 84.1(3) ?
O6 Mn6 N3 . . 82.4(3) ?
O2 Mn6 N3 . . 173.6(3) ?
O17 Mn6 N3 . . 100.2(3) ?
O16 Mn6 Mn5 . . 123.1(2) ?
O5 Mn6 Mn5 . . 110.4(2) ?
O6 Mn6 Mn5 . . 73.40(19) ?
O2 Mn6 Mn5 . . 35.09(18) ?
O17 Mn6 Mn5 . . 44.72(17) ?
N3 Mn6 Mn5 . . 140.0(3) ?
C43 S1 S2 . . 104.8(4) ?
C46 S2 S1 . . 104.6(4) ?
C53 S3 S4 . . 104.2(5) ?
C56 S4 S3 . . 104.6(4) ?
O4 C1 O8 . . 125.1(10) ?
O4 C1 C2 . . 115.7(11) ?
O8 C1 C2 . . 119.1(10) ?
C3 C2 C1 . . 115.3(12) ?
C3 C2 C4 . . 105.9(14) ?
C1 C2 C4 . . 107.8(12) ?
C3 C2 H2 . . 109.2 ?
C1 C2 H2 . . 109.2 ?
C4 C2 H2 . . 109.2 ?
C2 C3 H3A . . 109.5 ?
C2 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
C2 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
C2 C4 H4A . . 109.5 ?
C2 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C2 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
O3 C5 O9 . . 125.7(10) ?
O3 C5 C6 . . 118.5(11) ?
O9 C5 C6 . . 115.7(11) ?
C8 C6 C7 . . 113.0(15) ?
C8 C6 C5 . . 107.5(13) ?
C7 C6 C5 . . 113.5(12) ?
C8 C6 H6 . . 107.5 ?
C7 C6 H6 . . 107.5 ?
C5 C6 H6 . . 107.5 ?
C6 C7 H7A . . 109.5 ?
C6 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C6 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C6 C8 H8A . . 109.5 ?
C6 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C6 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
O15 C9 O18 . . 124.0(9) ?
O15 C9 C10 . . 119.8(9) ?
O18 C9 C10 . . 116.2(9) ?
C12 C10 C11 . . 112.1(9) ?
C12 C10 C9 . . 112.4(9) ?
C11 C10 C9 . . 109.5(9) ?
C12 C10 H10 . . 107.5 ?
C11 C10 H10 . . 107.5 ?
C9 C10 H10 . . 107.5 ?
C10 C11 H11A . . 109.5 ?
C10 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C10 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C10 C12 H12A . . 109.5 ?
C10 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C10 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
O20 C13 O19 . . 124.4(11) ?
O20 C13 C14 . . 121.9(11) ?
O19 C13 C14 . . 113.7(12) ?
C16 C14 C15 . . 114.7(17) ?
C16 C14 C13 . . 109.6(14) ?
C15 C14 C13 . . 110.4(13) ?
C16 C14 H14 . . 107.3 ?
C15 C14 H14 . . 107.3 ?
C13 C14 H14 . . 107.3 ?
C14 C15 H15A . . 109.5 ?
C14 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C14 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C14 C16 H16A . . 109.5 ?
C14 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C14 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
O12 C17 O11 . . 124.4(9) ?
O12 C17 C18 . . 117.8(9) ?
O11 C17 C18 . . 117.8(8) ?
C17 C18 C19 . . 109.4(9) ?
C17 C18 C20 . . 113.4(9) ?
C19 C18 C20 . . 111.2(9) ?
C17 C18 H18 . . 107.5 ?
C19 C18 H18 . . 107.5 ?
C20 C18 H18 . . 107.5 ?
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 ?
C18 C20 H20A . . 109.5 ?
C18 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C18 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
O13 C21 O14 . . 127.0(10) ?
O13 C21 C22 . . 116.9(9) ?
O14 C21 C22 . . 116.1(9) ?
C23 C22 C21 . . 107.4(10) ?
C23 C22 C24 . . 113.3(10) ?
C21 C22 C24 . . 112.0(10) ?
C23 C22 H22 . . 108.0 ?
C21 C22 H22 . . 108.0 ?
C24 C22 H22 . . 108.0 ?
C22 C23 H23A . . 109.5 ?
C22 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C22 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C22 C24 H24A . . 109.5 ?
C22 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C22 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
O22 C25 O17 . . 124.9(10) ?
O22 C25 C26 . . 118.6(10) ?
O17 C25 C26 . . 116.4(10) ?
C27 C26 C25 . . 112.7(12) ?
C27 C26 C28 . . 106.1(14) ?
C25 C26 C28 . . 107.6(13) ?
C27 C26 H26 . . 110.1 ?
C25 C26 H26 . . 110.1 ?
C28 C26 H26 . . 110.1 ?
C26 C27 H27A . . 109.5 ?
C26 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C26 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C26 C28 H28A . . 109.5 ?
C26 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C26 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
O16 C29 O21 . . 125.9(11) ?
O16 C29 C30 . . 117.4(12) ?
O21 C29 C30 . . 116.5(11) ?
C32 C30 C31 . . 123.8(16) ?
C32 C30 C29 . . 112.9(12) ?
C31 C30 C29 . . 104.7(13) ?
C32 C30 H30 . . 104.5 ?
C31 C30 H30 . . 104.5 ?
C29 C30 H30 . . 104.5 ?
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 ?
C30 C32 H32A . . 109.5 ?
C30 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C30 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
O6 C33 O10 . . 125.3(9) ?
O6 C33 C34 . . 118.7(9) ?
O10 C33 C34 . . 116.0(9) ?
C33 C34 C36 . . 111.5(9) ?
C33 C34 C35 . . 108.7(9) ?
C36 C34 C35 . . 109.0(10) ?
C33 C34 H34 . . 109.2 ?
C36 C34 H34 . . 109.2 ?
C35 C34 H34 . . 109.2 ?
C34 C35 H35A . . 109.5 ?
C34 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
C34 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
C34 C36 H36A . . 109.5 ?
C34 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C34 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
O5 C37 O7 . . 124.4(12) ?
O5 C37 C38 . . 118.0(13) ?
O7 C37 C38 . . 117.6(13) ?
C39 C38 C40 . . 115.4(18) ?
C39 C38 C37 . . 105.7(15) ?
C40 C38 C37 . . 113.0(14) ?
C39 C38 H38 . . 107.4 ?
C40 C38 H38 . . 107.4 ?
C37 C38 H38 . . 107.4 ?
C38 C39 H39A . . 109.5 ?
C38 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
C38 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
C38 C40 H40A . . 109.5 ?
C38 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C38 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
N1 C41 C42 . . 123.9(10) ?
N1 C41 H41 . . 118.0 ?
C42 C41 H41 . . 118.0 ?
C41 C42 C43 . . 118.9(10) ?
C41 C42 H42 . . 120.6 ?
C43 C42 H42 . . 120.6 ?
C44 C43 C42 . . 118.0(9) ?
C44 C43 S1 . . 126.1(8) ?
C42 C43 S1 . . 115.9(8) ?
C43 C44 C45 . . 120.8(11) ?
C43 C44 H44 . . 119.6 ?
C45 C44 H44 . . 119.6 ?
C44 C45 N1 . . 121.6(11) ?
C44 C45 H45 . . 119.2 ?
N1 C45 H45 . . 119.2 ?
C50 C46 C47 . . 118.7(10) ?
C50 C46 S2 . . 124.6(9) ?
C47 C46 S2 . . 116.7(8) ?
C46 C47 C48 . . 119.7(10) ?
C46 C47 H47 . . 120.2 ?
C48 C47 H47 . . 120.2 ?
N2 C48 C47 . . 122.7(10) ?
N2 C48 H48 . . 118.7 ?
C47 C48 H48 . . 118.7 ?
N2 C49 C50 . . 125.0(10) ?
N2 C49 H49 . . 117.5 ?
C50 C49 H49 . . 117.5 ?
C46 C50 C49 . . 117.7(10) ?
C46 C50 H50 . . 121.2 ?
C49 C50 H50 . . 121.2 ?
N4 C51 C52 . . 125.1(13) ?
N4 C51 H51 . . 117.4 ?
C52 C51 H51 . . 117.4 ?
O23 C61 C62 . . 110.(2) ?
O23 C61 H61A . . 109.6 ?
C62 C61 H61A . . 109.6 ?
O23 C61 H61B . . 109.6 ?
C62 C61 H61B . . 109.6 ?
H61A C61 H61B . . 108.2 ?
C53 C52 C51 . . 119.0(13) ?
C53 C52 H52 . . 120.5 ?
C51 C52 H52 . . 120.5 ?
C63 C62 C61 . . 90.(3) ?
C63 C62 H62A . . 113.6 ?
C61 C62 H62A . . 113.6 ?
C63 C62 H62B . . 113.6 ?
C61 C62 H62B . . 113.6 ?
H62A C62 H62B . . 110.9 ?
C52 C53 C54 . . 118.2(11) ?
C52 C53 S3 . . 125.5(10) ?
C54 C53 S3 . . 116.3(9) ?
C62 C63 C64 . . 122.(3) ?
C62 C63 H63A . . 106.9 ?
C64 C63 H63A . . 106.9 ?
C62 C63 H63B . . 106.9 ?
C64 C63 H63B . . 106.9 ?
H63A C63 H63B . . 106.7 ?
C53 C54 C55 . . 118.5(11) ?
C53 C54 H54 . . 120.7 ?
C55 C54 H54 . . 120.7 ?
C63 C64 O23 . . 92.(2) ?
C63 C64 H64A . . 113.2 ?
O23 C64 H64A . . 113.2 ?
C63 C64 H64B . . 113.2 ?
O23 C64 H64B . . 113.2 ?
H64A C64 H64B . . 110.6 ?
N4 C55 C54 . . 123.4(12) ?
N4 C55 H55 . . 118.3 ?
C54 C55 H55 . . 118.3 ?
C58 C56 C57 . . 118.9(10) ?
C58 C56 S4 . . 116.9(9) ?
C57 C56 S4 . . 124.2(9) ?
C60 C57 C56 2_655 . 118.7(12) ?
C60 C57 H57 2_655 . 120.7 ?
C56 C57 H57 . . 120.7 ?
C56 C58 C59 . 2_655 117.8(11) ?
C56 C58 H58 . . 121.1 ?
C59 C58 H58 2_655 . 121.1 ?
N3 C59 C58 . 2_655 123.5(12) ?
N3 C59 H59 . . 118.2 ?
C58 C59 H59 2_655 . 118.2 ?
N3 C60 C57 . 2_655 122.9(13) ?
N3 C60 H60 . . 118.6 ?
C57 C60 H60 2_655 . 118.6 ?
C41 N1 C45 . . 116.7(9) ?
C41 N1 Mn2 . . 120.5(7) ?
C45 N1 Mn2 . . 122.0(7) ?
C49 N2 C48 . . 116.2(9) ?
C49 N2 Mn1 . 3_445 122.2(7) ?
C48 N2 Mn1 . 3_445 119.0(7) ?
C59 N3 C60 . . 118.2(11) ?
C59 N3 Mn6 . . 122.9(8) ?
C60 N3 Mn6 . . 117.8(9) ?
C55 N4 C51 . . 115.7(10) ?
C55 N4 Mn3 . . 121.6(8) ?
C51 N4 Mn3 . . 122.7(8) ?
Mn4 O1 Mn5 . . 96.2(3) ?
Mn4 O1 Mn3 . . 102.1(3) ?
Mn5 O1 Mn3 . . 120.7(3) ?
Mn4 O1 Mn1 . . 116.8(3) ?
Mn5 O1 Mn1 . . 103.4(3) ?
Mn3 O1 Mn1 . . 116.4(3) ?
Mn4 O2 Mn5 . . 97.0(3) ?
Mn4 O2 Mn6 . . 116.4(3) ?
Mn5 O2 Mn6 . . 103.3(3) ?
Mn4 O2 Mn2 . . 102.2(3) ?
Mn5 O2 Mn2 . . 117.6(3) ?
Mn6 O2 Mn2 . . 118.8(3) ?
C5 O3 Mn1 . . 127.8(8) ?
C1 O4 Mn4 . . 131.9(7) ?
C37 O5 Mn6 . . 128.2(8) ?
C33 O6 Mn6 . . 131.0(7) ?
C37 O7 Mn4 . . 121.3(8) ?
C37 O7 Mn3 . . 147.2(9) ?
Mn4 O7 Mn3 . . 88.3(3) ?
C1 O8 Mn3 . . 128.3(7) ?
C5 O9 Mn3 . . 122.2(8) ?
C33 O10 Mn5 . . 128.8(6) ?
C17 O11 Mn2 . . 125.9(6) ?
C17 O12 Mn5 . . 124.8(6) ?
C17 O12 Mn1 . . 140.5(6) ?
Mn5 O12 Mn1 . . 88.4(2) ?
C21 O13 Mn1 . . 127.9(7) ?
C21 O14 Mn5 . . 131.0(7) ?
C9 O15 Mn1 . . 129.2(6) ?
C29 O16 Mn6 . . 124.6(8) ?
C25 O17 Mn5 . . 122.9(7) ?
C25 O17 Mn6 . . 143.7(8) ?
Mn5 O17 Mn6 . . 88.7(3) ?
C9 O18 Mn4 . . 122.5(6) ?
C9 O18 Mn2 . . 145.4(6) ?
Mn4 O18 Mn2 . . 89.8(2) ?
C13 O19 Mn4 . . 131.6(8) ?
C13 O20 Mn2 . . 129.5(7) ?
C29 O21 Mn2 . . 126.4(7) ?
C25 O22 Mn3 . . 128.5(7) ?
C61 O23 C64 . . 111.(2) ?
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.048 0.250 394 145 ' '
2 0.000 0.952 0.750 394 148 ' '
3 0.047 0.931 0.408 19 2 ' '
4 0.047 0.069 0.908 19 3 ' '
5 0.193 0.696 0.067 21 3 ' '
6 0.193 0.304 0.567 21 4 ' '
7 0.307 0.195 0.433 21 3 ' '
8 0.307 0.805 0.933 21 3 ' '
9 0.500 0.548 0.250 394 145 ' '
10 0.500 0.452 0.750 394 148 ' '
11 0.453 0.431 0.092 19 3 ' '
12 0.453 0.569 0.592 19 3 ' '
13 0.547 0.431 0.408 19 2 ' '
14 0.547 0.569 0.908 19 3 ' '
15 0.693 0.196 0.067 21 3 ' '
16 0.693 0.804 0.567 21 4 ' '
17 0.807 0.695 0.433 21 3 ' '
18 0.807 0.305 0.933 21 3 ' '
19 0.953 0.931 0.092 19 3 ' '
20 0.953 0.069 0.592 19 3 ' '
_platon_squeeze_details          
;
Huge voids were found in crystall lattice, therefore SQUEEZE was
used to treat diffuces solvent in those voids. 634 uncounted 
electrons were found in a C-centered monoclinic unit sell which
is in a good accordance with 3 EtOH molecules per cluster.

UNIT instruction was corrected to take into account this diffused
solvent molecules.



;
_database_code_depnum_ccdc_archive 'CCDC 989341'
