# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_compound1
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C204 H252 Mn12 N24 O77'
_chemical_formula_weight         4931.56

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'
Mn Mn 0.3368 0.7283 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x+1/2, -y, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1, -y+1/2, z+1'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x-1/2, y, -z-1/2'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x, y+1/2, -z'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   39.8049(17)
_cell_length_b                   39.8049(17)
_cell_length_c                   37.7169(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     59760(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      25.7

_exptl_crystal_description       column
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_F_000             20480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.558
_shelx_estimated_absorpt_T_min   0.820
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.518
_exptl_absorpt_process_details   
'CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_source_power             2.5
_diffrn_source_voltage           45.0
_diffrn_source_current           55.0
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_specimen_support Mitegen
_diffrn_detector                 CCD
_diffrn_measurement_device       
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_reflns_number            128515
_diffrn_reflns_av_unetI/netI     0.0996
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         2.933
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.967
_reflns_number_total             26144
_reflns_number_gt                11542
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)'
_computing_cell_refinement       
'CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)'
_computing_data_reduction        
'CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)'
_computing_structure_solution    'SUPERFLIP (Palatinus, L. & Chapuis, G. (2007)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Black column crystals of 1 were highly sensitive to solvent loss. 
Spot intensities decay rapidly with sin theta/Lambda with 
no significant data observed beyond 0.84 Å resolution. 
Crystal structure contains large accessible voids (33%) occupied 
by highly disordered solvent (MeOH/H2O). SQUEEZE[6] routine 
of PLATON[7] was used to remove highly diffused electron 
density from the crystal lattice. This results in better 
model and led structure refinement to satisfactory convergence. 
Furthermore, to maintain sensible geometries and model better 
atomic displacement parameters of librating bis(2-hydroxyethyl)
ammonium groups, vibrational restraints (SIMU/DELU) and 
distance/angle restraints DFIX/DANG were used in SHELXL refinement. 
Some atoms have been restraint to have approximate isotropic 
behaviour with ISOR. In the crystal structure centre of the 
molecular cage is occupied by highly diffused partially occupied 
water molecules disordered over symmetry element (2-fold axis), 
however only one water molecule (O100) located at special 
has been refined. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1509P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         26144
_refine_ls_number_parameters     1440
_refine_ls_number_restraints     1586
_refine_ls_R_factor_all          0.1538
_refine_ls_R_factor_gt           0.0850
_refine_ls_wR_factor_ref         0.2596
_refine_ls_wR_factor_gt          0.2281
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_restrained_S_all      Infinity
_refine_ls_shift/su_max          0.004
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3883(2) 0.12121(19) -0.0688(2) 0.078(2) Uani 1 1 d . U . . .
H1A H 0.3811 0.1019 -0.0545 0.116 Uiso 1 1 calc R U . . .
H1B H 0.3885 0.1149 -0.0939 0.116 Uiso 1 1 calc R U . . .
H1C H 0.3727 0.1400 -0.0651 0.116 Uiso 1 1 calc R U . . .
C2 C 0.42354(18) 0.13179(14) -0.05758(19) 0.0542(16) Uani 1 1 d . U . . .
C3 C 0.4509(2) 0.13310(16) -0.08354(19) 0.0593(16) Uani 1 1 d . U . . .
C4 C 0.4521(2) 0.11163(18) -0.1126(2) 0.0668(19) Uani 1 1 d . U . . .
H4 H 0.4339 0.0965 -0.1160 0.080 Uiso 1 1 calc R U . . .
C5 C 0.4778(3) 0.1110(2) -0.1366(2) 0.089(3) Uani 1 1 d . U . . .
C6 C 0.5043(3) 0.1331(2) -0.1312(2) 0.090(3) Uani 1 1 d . U . . .
H6 H 0.5223 0.1331 -0.1477 0.108 Uiso 1 1 calc R U . . .
C7 C 0.5058(2) 0.1553(2) -0.1028(2) 0.078(2) Uani 1 1 d . U . . .
C8 C 0.4777(2) 0.15465(16) -0.0783(2) 0.0636(18) Uani 1 1 d . U . . .
C9 C 0.4762(3) 0.0852(3) -0.1664(2) 0.122(4) Uani 1 1 d . U . . .
H9A H 0.4535 0.0848 -0.1763 0.183 Uiso 1 1 calc R U . . .
H9B H 0.4819 0.0630 -0.1570 0.183 Uiso 1 1 calc R U . . .
H9C H 0.4923 0.0913 -0.1850 0.183 Uiso 1 1 calc R U . . .
C10 C 0.5317(2) 0.1818(2) -0.0996(2) 0.073(2) Uani 1 1 d . U . . .
H10A H 0.5211 0.2042 -0.1013 0.087 Uiso 1 1 calc R U . . .
H10B H 0.5482 0.1797 -0.1191 0.087 Uiso 1 1 calc R U . . .
C11 C 0.5716(2) 0.2086(2) -0.0563(2) 0.079(2) Uani 1 1 d . U . . .
H11A H 0.5856 0.2036 -0.0352 0.095 Uiso 1 1 calc R U . . .
H11B H 0.5869 0.2128 -0.0766 0.095 Uiso 1 1 calc R U . . .
C12 C 0.5505(3) 0.2396(2) -0.0494(3) 0.104(3) Uani 1 1 d . U . . .
H12A H 0.5303 0.2328 -0.0358 0.125 Uiso 1 1 calc R U . . .
H12B H 0.5636 0.2551 -0.0341 0.125 Uiso 1 1 calc R U . . .
C13 C 0.5682(3) 0.1445(2) -0.0650(2) 0.098(3) Uani 1 1 d D U . . .
H13A H 0.5859 0.1456 -0.0834 0.117 Uiso 1 1 calc R U . . .
H13B H 0.5523 0.1265 -0.0720 0.117 Uiso 1 1 calc R U . . .
C15 C 0.52974(19) 0.05598(16) -0.03975(18) 0.0610(19) Uani 1 1 d . U . . .
H15A H 0.5201 0.0739 -0.0544 0.091 Uiso 1 1 calc R U . . .
H15B H 0.5197 0.0344 -0.0464 0.091 Uiso 1 1 calc R U . . .
H15C H 0.5541 0.0551 -0.0435 0.091 Uiso 1 1 calc R U . . .
C16 C 0.52271(16) 0.06283(14) -0.00207(18) 0.0491(15) Uani 1 1 d . U . . .
C17 C 0.53224(15) 0.03846(14) 0.02619(19) 0.0474(14) Uani 1 1 d . U . . .
C18 C 0.54027(16) 0.00512(14) 0.01590(19) 0.0509(16) Uani 1 1 d . U . . .
H18 H 0.5379 -0.0009 -0.0084 0.061 Uiso 1 1 calc R U . . .
C19 C 0.55127(18) -0.01888(15) 0.0392(2) 0.0578(18) Uani 1 1 d . U . . .
C20 C 0.55512(17) -0.00990(15) 0.0744(2) 0.0570(17) Uani 1 1 d . U . . .
H20 H 0.5633 -0.0261 0.0907 0.068 Uiso 1 1 calc R U . . .
C21 C 0.54741(17) 0.02200(15) 0.08637(19) 0.0552(17) Uani 1 1 d . U . . .
C22 C 0.53564(16) 0.04636(15) 0.06158(18) 0.0478(15) Uani 1 1 d . U . . .
C23 C 0.5611(2) -0.05345(16) 0.0275(2) 0.073(2) Uani 1 1 d . U . . .
H23A H 0.5544 -0.0568 0.0028 0.109 Uiso 1 1 calc R U . . .
H23B H 0.5499 -0.0701 0.0425 0.109 Uiso 1 1 calc R U . . .
H23C H 0.5855 -0.0561 0.0297 0.109 Uiso 1 1 calc R U . . .
C24 C 0.5525(2) 0.03203(16) 0.1239(2) 0.0683(19) Uani 1 1 d . U . . .
H24A H 0.5708 0.0488 0.1249 0.082 Uiso 1 1 calc R U . . .
H24B H 0.5599 0.0121 0.1375 0.082 Uiso 1 1 calc R U . . .
C25 C 0.52973(2) 0.05774(2) 0.17889(2) 0.101(3) Uani 1 1 d D U . . .
H25A H 0.5107 0.0716 0.1873 0.121 Uiso 1 1 calc R U . . .
H25B H 0.5309 0.0376 0.1943 0.121 Uiso 1 1 calc R U . . .
C26 C 0.56147(2) 0.07752(2) 0.18370(2) 0.130(4) Uani 1 1 d D U . . .
H26A H 0.5607 0.0898 0.2065 0.156 Uiso 1 1 calc R U . . .
H26B H 0.5810 0.0621 0.1843 0.156 Uiso 1 1 calc R U . . .
C27 C 0.4913(3) 0.0217(3) 0.1378(3) 0.109(3) Uani 1 1 d . U . . .
H27A H 0.4876 0.0169 0.1123 0.131 Uiso 1 1 calc R U . . .
H27B H 0.4970 0.0002 0.1496 0.131 Uiso 1 1 calc R U . . .
C28 C 0.4589(3) 0.0350(3) 0.1536(4) 0.130(4) Uani 1 1 d . U . . .
H28A H 0.4399 0.0201 0.1474 0.155 Uiso 1 1 calc R U . . .
H28B H 0.4607 0.0361 0.1798 0.155 Uiso 1 1 calc R U . . .
C29 C 0.40774(19) 0.02351(16) 0.0619(2) 0.078(2) Uani 1 1 d . U . . .
H29A H 0.4063 0.0113 0.0394 0.117 Uiso 1 1 calc R U . . .
H29B H 0.3913 0.0143 0.0786 0.117 Uiso 1 1 calc R U . . .
H29C H 0.4304 0.0211 0.0717 0.117 Uiso 1 1 calc R U . . .
C30 C 0.40046(17) 0.05960(16) 0.0556(2) 0.0582(18) Uani 1 1 d . U . . .
C31 C 0.36603(17) 0.07070(16) 0.0482(2) 0.0618(19) Uani 1 1 d . U . . .
C32 C 0.34240(19) 0.0478(2) 0.0339(3) 0.089(3) Uani 1 1 d . U . . .
H32 H 0.3498 0.0260 0.0274 0.106 Uiso 1 1 calc R U . . .
C33 C 0.3100(2) 0.0557(2) 0.0291(3) 0.101(3) Uani 1 1 d . U . . .
C34 C 0.2985(2) 0.0872(2) 0.0361(3) 0.092(3) Uani 1 1 d . U . . .
H34 H 0.2756 0.0926 0.0319 0.110 Uiso 1 1 calc R U . . .
C35 C 0.32049(17) 0.11190(18) 0.0494(2) 0.071(2) Uani 1 1 d . U . . .
C36 C 0.35491(16) 0.10310(16) 0.0554(2) 0.0571(17) Uani 1 1 d . U . . .
C37 C 0.2855(2) 0.0280(3) 0.0128(4) 0.151(6) Uani 1 1 d . U . . .
H37A H 0.2982 0.0135 -0.0034 0.226 Uiso 1 1 calc R U . . .
H37B H 0.2673 0.0391 -0.0003 0.226 Uiso 1 1 calc R U . . .
H37C H 0.2760 0.0144 0.0319 0.226 Uiso 1 1 calc R U . . .
C38 C 0.30826(18) 0.14574(18) 0.0604(2) 0.075(2) Uani 1 1 d . U . . .
H38A H 0.3101 0.1479 0.0865 0.090 Uiso 1 1 calc R U . . .
H38B H 0.2843 0.1480 0.0539 0.090 Uiso 1 1 calc R U . . .
C39 C 0.3149(2) 0.2071(2) 0.0556(3) 0.098(3) Uani 1 1 d . U . . .
H39A H 0.2913 0.2095 0.0476 0.117 Uiso 1 1 calc R U . . .
H39B H 0.3281 0.2254 0.0446 0.117 Uiso 1 1 calc R U . . .
C40 C 0.3162(3) 0.2112(3) 0.0975(4) 0.125(4) Uani 1 1 d . U . . .
H40A H 0.3154 0.2354 0.1033 0.150 Uiso 1 1 calc R U . . .
H40B H 0.2959 0.2006 0.1078 0.150 Uiso 1 1 calc R U . . .
C41 C 0.3264(3) 0.1699(2) 0.0032(3) 0.101(3) Uani 1 1 d . U . . .
H41A H 0.3367 0.1481 -0.0032 0.122 Uiso 1 1 calc R U . . .
H41B H 0.3024 0.1688 -0.0038 0.122 Uiso 1 1 calc R U . . .
C42 C 0.3427(3) 0.1965(3) -0.0175(3) 0.128(4) Uani 1 1 d . U . . .
H42A H 0.3424 0.1901 -0.0429 0.153 Uiso 1 1 calc R U . . .
H42B H 0.3298 0.2175 -0.0149 0.153 Uiso 1 1 calc R U . . .
C43 C 0.46626(15) 0.13812(14) 0.11960(17) 0.0433(14) Uani 1 1 d . U . . .
C44 C 0.47299(14) 0.15906(14) 0.15229(16) 0.0392(13) Uani 1 1 d . U . . .
C45 C 0.50460(14) 0.15942(14) 0.16817(16) 0.0393(13) Uani 1 1 d . U . . .
H45 H 0.5221 0.1461 0.1585 0.047 Uiso 1 1 calc R U . . .
C46 C 0.51067(13) 0.17842(13) 0.19705(16) 0.0386(13) Uani 1 1 d . U . . .
C47 C 0.48474(14) 0.19815(14) 0.21169(18) 0.0447(14) Uani 1 1 d . U . . .
H47 H 0.4889 0.2117 0.2320 0.054 Uiso 1 1 calc R U . . .
C48 C 0.45305(14) 0.19764(14) 0.19618(17) 0.0401(13) Uani 1 1 d . U . . .
C49 C 0.44741(14) 0.17809(14) 0.16742(16) 0.0404(13) Uani 1 1 d . U . . .
H49 H 0.4255 0.1773 0.1574 0.049 Uiso 1 1 calc R U . . .
C50 C 0.54511(14) 0.17891(14) 0.21435(17) 0.0395(13) Uani 1 1 d . U . . .
C51 C 0.42519(14) 0.21875(14) 0.21246(18) 0.0410(14) Uani 1 1 d . U . . .
C53 C 0.66637(18) 0.2680(2) 0.3255(2) 0.082(2) Uani 1 1 d . U . . .
H53A H 0.6872 0.2551 0.3274 0.122 Uiso 1 1 calc R U . . .
H53B H 0.6603 0.2770 0.3488 0.122 Uiso 1 1 calc R U . . .
H53C H 0.6697 0.2867 0.3088 0.122 Uiso 1 1 calc R U . . .
C54 C 0.63882(16) 0.24573(19) 0.3123(2) 0.0586(17) Uani 1 1 d . U . . .
C55 C 0.62258(18) 0.2214(2) 0.3365(2) 0.0633(17) Uani 1 1 d . U . . .
C56 C 0.6397(2) 0.2070(2) 0.3657(2) 0.084(2) Uani 1 1 d . U . . .
H56 H 0.6625 0.2130 0.3695 0.101 Uiso 1 1 calc R U . . .
C57 C 0.6254(3) 0.1849(3) 0.3886(2) 0.096(3) Uani 1 1 d . U . . .
C58 C 0.5931(3) 0.1747(2) 0.3834(3) 0.094(3) Uani 1 1 d . U . . .
H58 H 0.5834 0.1585 0.3989 0.113 Uiso 1 1 calc R U . . .
C59 C 0.5739(2) 0.1882(2) 0.3550(2) 0.072(2) Uani 1 1 d . U . . .
C60 C 0.58982(19) 0.21024(19) 0.3316(2) 0.0620(17) Uani 1 1 d . U . . .
C61 C 0.6462(3) 0.1710(4) 0.4209(3) 0.169(6) Uani 1 1 d . U . . .
H61A H 0.6698 0.1775 0.4182 0.254 Uiso 1 1 calc R U . . .
H61B H 0.6444 0.1465 0.4216 0.254 Uiso 1 1 calc R U . . .
H61C H 0.6373 0.1805 0.4430 0.254 Uiso 1 1 calc R U . . .
C62 C 0.5371(2) 0.1808(2) 0.3500(2) 0.079(2) Uani 1 1 d . U . . .
H62A H 0.5300 0.1644 0.3683 0.095 Uiso 1 1 calc R U . . .
H62B H 0.5242 0.2017 0.3538 0.095 Uiso 1 1 calc R U . . .
C63 C 0.4920(2) 0.1690(3) 0.3088(3) 0.106(3) Uani 1 1 d D U . . .
H63A H 0.4798 0.1593 0.3293 0.127 Uiso 1 1 calc R U . . .
H63B H 0.4867 0.1551 0.2877 0.127 Uiso 1 1 calc R U . . .
C64 C 0.4795(3) 0.2053(3) 0.3024(3) 0.137(5) Uani 1 1 d D U . . .
H64A H 0.4973 0.2183 0.2903 0.165 Uiso 1 1 calc R U . . .
H64B H 0.4595 0.2048 0.2868 0.165 Uiso 1 1 calc R U . . .
C65 C 0.5455(3) 0.1296(3) 0.3142(4) 0.147(4) Uani 1 1 d . U . . .
H65A H 0.5680 0.1304 0.3253 0.177 Uiso 1 1 calc R U . . .
H65B H 0.5314 0.1145 0.3287 0.177 Uiso 1 1 calc R U . . .
C66 C 0.5491(4) 0.1147(4) 0.2787(4) 0.167(5) Uani 1 1 d . U . . .
H66A H 0.5628 0.0940 0.2797 0.201 Uiso 1 1 calc R U . . .
H66B H 0.5599 0.1307 0.2621 0.201 Uiso 1 1 calc R U . . .
C67 C 0.73946(15) 0.20285(16) 0.1931(2) 0.0607(19) Uani 1 1 d . U . . .
H67A H 0.7291 0.1810 0.1884 0.091 Uiso 1 1 calc R U . . .
H67B H 0.7528 0.2015 0.2149 0.091 Uiso 1 1 calc R U . . .
H67C H 0.7540 0.2091 0.1732 0.091 Uiso 1 1 calc R U . . .
C68 C 0.71287(15) 0.22855(16) 0.19742(18) 0.0500(16) Uani 1 1 d . U . . .
C69 C 0.72258(14) 0.26463(16) 0.20218(17) 0.0457(15) Uani 1 1 d . U . . .
C70 C 0.75575(15) 0.27287(17) 0.21093(18) 0.0525(16) Uani 1 1 d . U . . .
H70 H 0.7709 0.2552 0.2165 0.063 Uiso 1 1 calc R U . . .
C71 C 0.76726(15) 0.30536(17) 0.21180(19) 0.0519(16) Uani 1 1 d . U . . .
C72 C 0.74539(15) 0.33140(17) 0.2038(2) 0.0594(18) Uani 1 1 d . U . . .
H72 H 0.7532 0.3540 0.2040 0.071 Uiso 1 1 calc R U . . .
C73 C 0.71207(15) 0.32456(17) 0.1954(2) 0.0590(18) Uani 1 1 d . U . . .
C74 C 0.70014(14) 0.29086(15) 0.19439(18) 0.0463(15) Uani 1 1 d . U . . .
C75 C 0.80295(16) 0.31377(19) 0.2215(2) 0.068(2) Uani 1 1 d . U . . .
H75A H 0.8140 0.2937 0.2311 0.102 Uiso 1 1 calc R U . . .
H75B H 0.8030 0.3316 0.2395 0.102 Uiso 1 1 calc R U . . .
H75C H 0.8150 0.3215 0.2004 0.102 Uiso 1 1 calc R U . . .
C76 C 0.68903(17) 0.35142(18) 0.1828(3) 0.081(2) Uani 1 1 d . U . . .
H76A H 0.6827 0.3472 0.1578 0.097 Uiso 1 1 calc R U . . .
H76B H 0.7005 0.3734 0.1840 0.097 Uiso 1 1 calc R U . . .
C77 C 0.6342(3) 0.3812(3) 0.2004(3) 0.132(4) Uani 1 1 d D U . . .
H77A H 0.6149 0.3806 0.2171 0.159 Uiso 1 1 calc R U . . .
H77B H 0.6462 0.4028 0.2030 0.159 Uiso 1 1 calc R U . . .
O26 O 0.6410(4) 0.3918(4) 0.1398(3) 0.271(7) Uani 1 1 d D U . . .
H26 H 0.6327 0.3866 0.1200 0.407 Uiso 1 1 calc R U . . .
C79 C 0.6651(2) 0.3514(3) 0.2481(3) 0.111(3) Uani 1 1 d D U . . .
H79A H 0.6774 0.3304 0.2535 0.133 Uiso 1 1 calc R U . . .
H79B H 0.6801 0.3704 0.2538 0.133 Uiso 1 1 calc R U . . .
C80 C 0.6357(3) 0.3531(3) 0.2709(3) 0.135(4) Uani 1 1 d D U . . .
H80A H 0.6424 0.3501 0.2960 0.162 Uiso 1 1 calc R U . . .
H80B H 0.6247 0.3753 0.2685 0.162 Uiso 1 1 calc R U . . .
C81 C 0.64227(19) 0.11504(18) 0.2946(2) 0.0673(19) Uani 1 1 d . U . . .
H81A H 0.6324 0.1331 0.3088 0.101 Uiso 1 1 calc R U . . .
H81B H 0.6655 0.1112 0.3022 0.101 Uiso 1 1 calc R U . . .
H81C H 0.6292 0.0944 0.2979 0.101 Uiso 1 1 calc R U . . .
C82 C 0.64186(14) 0.12465(16) 0.25680(18) 0.0484(15) Uani 1 1 d . U . . .
C83 C 0.65665(18) 0.10292(18) 0.2296(2) 0.0669(19) Uani 1 1 d . U . . .
C84 C 0.6765(3) 0.0759(2) 0.2418(3) 0.111(4) Uani 1 1 d . U . . .
H84 H 0.6789 0.0727 0.2666 0.133 Uiso 1 1 calc R U . . .
C85 C 0.6927(3) 0.0536(3) 0.2188(3) 0.128(4) Uani 1 1 d . U . . .
C86 C 0.6841(3) 0.0563(3) 0.1836(3) 0.115(4) Uani 1 1 d . U . . .
H86 H 0.6929 0.0400 0.1676 0.138 Uiso 1 1 calc R U . . .
C87 C 0.6637(2) 0.08093(19) 0.1699(2) 0.075(2) Uani 1 1 d . U . . .
C88 C 0.65049(16) 0.10554(16) 0.1942(2) 0.0569(16) Uani 1 1 d . U . . .
C89 C 0.7174(4) 0.0294(4) 0.2328(4) 0.183(6) Uani 1 1 d . U . . .
H89A H 0.7392 0.0333 0.2215 0.274 Uiso 1 1 calc R U . . .
H89B H 0.7099 0.0065 0.2276 0.274 Uiso 1 1 calc R U . . .
H89C H 0.7196 0.0323 0.2585 0.274 Uiso 1 1 calc R U . . .
C90 C 0.6550(2) 0.08298(19) 0.1323(2) 0.079(2) Uani 1 1 d . U . . .
H90A H 0.6307 0.0781 0.1297 0.095 Uiso 1 1 calc R U . . .
H90B H 0.6674 0.0653 0.1194 0.095 Uiso 1 1 calc R U . . .
C91 C 0.6526(3) 0.1172(3) 0.0764(3) 0.107(3) Uani 1 1 d D U . . .
H91A H 0.6639 0.1370 0.0659 0.129 Uiso 1 1 calc R U . . .
H91B H 0.6618 0.0970 0.0646 0.129 Uiso 1 1 calc R U . . .
C92 C 0.6154(3) 0.1194(4) 0.0675(4) 0.171(5) Uani 1 1 d D U . . .
H92A H 0.6085 0.1433 0.0689 0.205 Uiso 1 1 calc R U . . .
H92B H 0.6123 0.1120 0.0427 0.205 Uiso 1 1 calc R U . . .
C93 C 0.6979(2) 0.1244(3) 0.1206(3) 0.114(3) Uani 1 1 d . U . . .
H93A H 0.7122 0.1080 0.1080 0.137 Uiso 1 1 calc R U . . .
H93B H 0.7035 0.1235 0.1461 0.137 Uiso 1 1 calc R U . . .
C94 C 0.7051(3) 0.1610(3) 0.1059(4) 0.134(4) Uani 1 1 d . U . . .
H94A H 0.7274 0.1686 0.1140 0.160 Uiso 1 1 calc R U . . .
H94B H 0.7053 0.1605 0.0796 0.160 Uiso 1 1 calc R U . . .
C95 C 0.57183(15) 0.19587(14) 0.08606(16) 0.0436(14) Uani 1 1 d . U . . .
H95 H 0.5715 0.1742 0.0965 0.052 Uiso 1 1 calc R U . . .
C96 C 0.55254(14) 0.20184(13) 0.05632(17) 0.0388(13) Uani 1 1 d . U . . .
C97 C 0.55184(14) 0.23416(13) 0.04181(16) 0.0402(14) Uani 1 1 d . U . . .
H97 H 0.5380 0.2386 0.0218 0.048 Uiso 1 1 calc R U . . .
C98 C 0.57140(14) 0.26015(14) 0.05643(17) 0.0412(14) Uani 1 1 d . U . . .
C99 C 0.59087(14) 0.25280(14) 0.08713(17) 0.0433(14) Uani 1 1 d . U . . .
H99 H 0.6035 0.2701 0.0982 0.052 Uiso 1 1 calc R U . . .
C100 C 0.59147(14) 0.22053(13) 0.10091(16) 0.0381(13) Uani 1 1 d . U . . .
C101 C 0.53303(15) 0.17422(14) 0.03898(17) 0.0401(13) Uani 1 1 d . U . . .
C102 C 0.61189(15) 0.21387(14) 0.13382(16) 0.0414(13) Uani 1 1 d . U . . .
C103 C 0.43040(15) 0.20596(14) 0.04236(17) 0.0422(14) Uani 1 1 d . U . . .
Mn1 Mn 0.47353(2) 0.15701(2) -0.00509(3) 0.0434(3) Uani 1 1 d . U . . .
Mn2 Mn 0.49646(2) 0.10666(2) 0.05684(3) 0.0407(2) Uani 1 1 d . U . . .
Mn3 Mn 0.41951(2) 0.13308(2) 0.05331(3) 0.0435(3) Uani 1 1 d . U . . .
Mn4 Mn 0.59132(2) 0.21836(2) 0.25893(3) 0.0410(2) Uani 1 1 d . U . . .
Mn5 Mn 0.64079(2) 0.25071(2) 0.20079(3) 0.0411(2) Uani 1 1 d . U . . .
Mn6 Mn 0.62207(2) 0.17179(2) 0.19717(3) 0.0393(2) Uani 1 1 d . U . . .
N1 N 0.42917(15) 0.13864(12) -0.02514(15) 0.0523(13) Uani 1 1 d . U . . .
N2 N 0.54921(18) 0.17833(16) -0.06451(18) 0.0784(18) Uani 1 1 d . U . . .
N3 N 0.50887(13) 0.09128(12) 0.00744(14) 0.0467(12) Uani 1 1 d . U . . .
N4 N 0.52228(19) 0.04640(16) 0.14151(18) 0.0814(19) Uani 1 1 d . U . . .
N5 N 0.42444(13) 0.08242(12) 0.05762(16) 0.0525(13) Uani 1 1 d . U . . .
N6 N 0.32821(17) 0.17399(16) 0.0429(2) 0.0807(18) Uani 1 1 d . U . . .
N7 N 0.63074(13) 0.24502(13) 0.27950(15) 0.0489(12) Uani 1 1 d . U . . .
N8 N 0.52924(18) 0.16763(18) 0.31576(19) 0.0825(18) Uani 1 1 d . U . . .
N9 N 0.68106(12) 0.22050(12) 0.19672(15) 0.0480(12) Uani 1 1 d . U . . .
N10 N 0.65708(16) 0.35222(18) 0.2062(3) 0.101(2) Uani 1 1 d . U . . .
N11 N 0.62626(12) 0.15275(12) 0.24715(14) 0.0451(12) Uani 1 1 d . U . . .
N12 N 0.66210(19) 0.11552(18) 0.1156(2) 0.0871(19) Uani 1 1 d . U . . .
O1 O 0.46468(9) 0.13658(9) 0.03836(11) 0.0414(9) Uani 1 1 d . U . . .
O2 O 0.40376(11) 0.13664(11) -0.00121(13) 0.0574(11) Uani 1 1 d . U . . .
O3 O 0.48100(11) 0.17595(10) -0.05075(11) 0.0534(11) Uani 1 1 d . U . . .
O4 O 0.5401(2) 0.25719(17) -0.07873(19) 0.129(3) Uani 1 1 d . U . . .
H4A H 0.5280 0.2734 -0.0724 0.193 Uiso 1 1 calc R U . . .
O5 O 0.6142(2) 0.1523(2) -0.0229(3) 0.186(4) Uani 1 1 d . U . . .
H5 H 0.6227 0.1457 -0.0038 0.280 Uiso 1 1 calc R U . . .
O6 O 0.50313(11) 0.11417(10) -0.01822(12) 0.0529(11) Uani 1 1 d . U . . .
O7 O 0.52851(10) 0.07657(9) 0.07523(12) 0.0502(11) Uani 1 1 d . U . . .
O8 O 0.5650(2) 0.1001(2) 0.1560(3) 0.168(4) Uani 1 1 d . U . . .
H8 H 0.5828 0.1112 0.1587 0.253 Uiso 1 1 calc R U . . .
O9 O 0.45362(17) 0.06742(18) 0.13955(19) 0.117(2) Uani 1 1 d . U . . .
H9 H 0.4514 0.0661 0.1174 0.175 Uiso 1 1 calc R U . . .
O10 O 0.45596(11) 0.07157(10) 0.06649(13) 0.0565(12) Uani 1 1 d . U . . .
O11 O 0.37435(10) 0.12824(10) 0.06758(12) 0.0526(11) Uani 1 1 d . U . . .
O12 O 0.3430(2) 0.1979(2) 0.1128(2) 0.143(3) Uani 1 1 d . U . . .
H12 H 0.3422 0.2015 0.1348 0.214 Uiso 1 1 calc R U . . .
O13 O 0.3730(2) 0.2017(2) -0.0080(2) 0.127(3) Uani 1 1 d . U . . .
H13 H 0.3843 0.1841 -0.0107 0.191 Uiso 1 1 calc R U . . .
O14 O 0.49223(10) 0.12490(10) 0.10551(11) 0.0448(10) Uani 1 1 d . U . . .
O15 O 0.43663(10) 0.13600(10) 0.10846(11) 0.0462(10) Uani 1 1 d . U . . .
O16 O 0.56741(9) 0.16105(9) 0.20123(11) 0.0443(10) Uani 1 1 d . U . . .
O17 O 0.54814(9) 0.19775(10) 0.24137(11) 0.0418(9) Uani 1 1 d . U . . .
O18 O 0.43080(9) 0.23443(10) 0.24016(12) 0.0460(10) Uani 1 1 d . U . . .
O19 O 0.39768(9) 0.21815(9) 0.19552(12) 0.0448(10) Uani 1 1 d . U . . .
O20 O 0.64611(10) 0.26558(11) 0.25640(13) 0.0555(11) Uani 1 1 d . U . . .
O21 O 0.57052(11) 0.22184(10) 0.30424(12) 0.0504(10) Uani 1 1 d . U . . .
O22 O 0.4724(3) 0.2188(2) 0.3303(2) 0.165(4) Uani 1 1 d . U . . .
H22 H 0.4659 0.2385 0.3264 0.248 Uiso 1 1 calc R U . . .
O23 O 0.5132(5) 0.1068(5) 0.2667(5) 0.357(9) Uani 1 1 d . U . . .
H23 H 0.5136 0.0995 0.2458 0.536 Uiso 1 1 calc R U . . .
O24 O 0.67341(9) 0.18716(10) 0.18972(13) 0.0524(11) Uani 1 1 d . U . . .
O25 O 0.66804(10) 0.28646(10) 0.18509(12) 0.0503(11) Uani 1 1 d . U . . .
C78 C 0.6239(3) 0.3760(4) 0.1657(4) 0.167(5) Uani 1 1 d D U . . .
H78A H 0.6248 0.3515 0.1610 0.200 Uiso 1 1 calc R U . . .
H78B H 0.6000 0.3829 0.1640 0.200 Uiso 1 1 calc R U . . .
O27 O 0.61470(18) 0.32848(15) 0.2609(2) 0.114(2) Uani 1 1 d D U . . .
H27 H 0.6238 0.3097 0.2644 0.170 Uiso 1 1 calc R U . . .
O28 O 0.61080(10) 0.17073(10) 0.27203(12) 0.0504(10) Uani 1 1 d . U . . .
O29 O 0.63108(10) 0.12875(9) 0.17940(12) 0.0485(10) Uani 1 1 d . U . . .
O30 O 0.5945(3) 0.1015(3) 0.0878(3) 0.217(5) Uani 1 1 d D U . . .
H30 H 0.5786 0.0942 0.0754 0.325 Uiso 1 1 calc R U . . .
O31 O 0.68161(17) 0.18255(18) 0.1170(2) 0.117(2) Uani 1 1 d . U . . .
H31 H 0.6818 0.1833 0.1393 0.175 Uiso 1 1 calc R U . . .
O32 O 0.61391(9) 0.21499(9) 0.21568(11) 0.0421(9) Uani 1 1 d . U . . .
O33 O 0.51451(10) 0.18178(9) 0.01239(11) 0.0439(10) Uani 1 1 d . U . . .
O34 O 0.53571(10) 0.14535(9) 0.05166(11) 0.0427(9) Uani 1 1 d . U . . .
O35 O 0.63040(10) 0.23732(10) 0.14492(11) 0.0444(10) Uani 1 1 d . U . . .
O36 O 0.60957(10) 0.18537(9) 0.14745(11) 0.0435(9) Uani 1 1 d . U . . .
O37 O 0.41455(10) 0.18297(9) 0.05872(12) 0.0492(10) Uani 1 1 d . U . . .
O38 O 0.44655(10) 0.20138(9) 0.01359(11) 0.0452(10) Uani 1 1 d . U . . .
O100 O 0.5000 0.2500 0.1281(6) 0.282(10) Uani 1 2 d S TU P . .
C14 C 0.5847(3) 0.1347(3) -0.0294(3) 0.108(3) Uani 1 1 d D U . . .
H14A H 0.5686 0.1391 -0.0099 0.129 Uiso 1 1 calc R U . . .
H14B H 0.5896 0.1103 -0.0295 0.129 Uiso 1 1 calc R U . . .


_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
C1 C2 1.523(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.273(8) . ?
C2 C3 1.464(10) . ?
C3 C8 1.384(10) . ?
C3 C4 1.391(10) . ?
C4 C5 1.366(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(13) . ?
C5 C9 1.523(12) . ?
C6 C7 1.390(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.452(11) . ?
C7 C10 1.479(11) . ?
C8 O3 1.347(8) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N2 1.502(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.519(12) . ?
C11 N2 1.530(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O4 1.373(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N2 1.545(10) . ?
C13 C14 1.547(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C15 C16 1.474(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N3 1.309(7) . ?
C16 C17 1.490(9) . ?
C17 C22 1.378(9) . ?
C17 C18 1.419(8) . ?
C18 C19 1.369(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(10) . ?
C19 C23 1.497(8) . ?
C20 C21 1.383(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.426(9) . ?
C21 C24 1.484(10) . ?
C22 O7 1.339(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 N4 1.487(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.50000(7) . ?
C25 N4 1.510(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 O8 1.386(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.517(14) . ?
C27 N4 1.583(11) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 O9 1.410(12) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.484(9) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 N5 1.320(8) . ?
C30 C31 1.467(9) . ?
C31 C36 1.390(9) . ?
C31 C32 1.418(9) . ?
C32 C33 1.341(11) . ?
C32 H32 0.9500 . ?
C33 C34 1.359(11) . ?
C33 C37 1.595(11) . ?
C34 C35 1.409(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.431(9) . ?
C35 C38 1.491(10) . ?
C36 O11 1.346(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 N6 1.527(9) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 N6 1.498(10) . ?
C39 C40 1.591(15) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 O12 1.322(12) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.468(13) . ?
C41 N6 1.507(11) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 O13 1.275(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 O15 1.255(7) . ?
C43 O14 1.276(7) . ?
C43 C44 1.512(8) . ?
C44 C49 1.392(8) . ?
C44 C45 1.394(8) . ?
C45 C46 1.348(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.410(8) . ?
C46 C50 1.518(8) . ?
C47 C48 1.390(8) . ?
C47 H47 0.9500 . ?
C48 C49 1.354(8) . ?
C48 C51 1.521(8) . ?
C49 H49 0.9500 . ?
C50 O16 1.240(7) . ?
C50 O17 1.271(7) . ?
C51 O18 1.237(7) . ?
C51 O19 1.268(7) . ?
C53 C54 1.497(9) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 N7 1.277(8) . ?
C54 C55 1.481(10) . ?
C55 C60 1.390(10) . ?
C55 C56 1.417(10) . ?
C56 C57 1.357(13) . ?
C56 H56 0.9500 . ?
C57 C58 1.362(13) . ?
C57 C61 1.574(13) . ?
C58 C59 1.422(11) . ?
C58 H58 0.9500 . ?
C59 C60 1.395(10) . ?
C59 C62 1.506(11) . ?
C60 O21 1.368(8) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 N8 1.430(10) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 N8 1.508(11) . ?
C63 C64 1.545(9) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 O22 1.217(12) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.472(16) . ?
C65 N8 1.646(13) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 O23 1.530(19) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.481(8) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 N9 1.306(7) . ?
C68 C69 1.498(8) . ?
C69 C70 1.400(8) . ?
C69 C74 1.405(8) . ?
C70 C71 1.372(9) . ?
C70 H70 0.9500 . ?
C71 C72 1.388(9) . ?
C71 C75 1.505(8) . ?
C72 C73 1.390(8) . ?
C72 H72 0.9500 . ?
C73 C74 1.424(9) . ?
C73 C76 1.486(9) . ?
C74 O25 1.337(7) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 N10 1.547(11) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.387(16) . ?
C77 N10 1.485(11) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
O26 C78 1.348(9) . ?
O26 H26 0.8400 . ?
C79 C80 1.453(8) . ?
C79 N10 1.613(13) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 O27 1.345(8) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.477(9) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 N11 1.330(7) . ?
C82 C83 1.464(10) . ?
C83 C88 1.365(10) . ?
C83 C84 1.412(10) . ?
C84 C85 1.396(12) . ?
C84 H84 0.9500 . ?
C85 C86 1.377(13) . ?
C85 C89 1.476(13) . ?
C86 C87 1.373(11) . ?
C86 H86 0.9500 . ?
C87 C88 1.440(10) . ?
C87 C90 1.462(11) . ?
C88 O29 1.327(7) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 N12 1.469(10) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.522(9) . ?
C91 N12 1.526(11) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 O30 1.335(9) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 N12 1.479(11) . ?
C93 C94 1.583(14) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 O31 1.336(12) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C100 1.374(8) . ?
C95 C96 1.380(8) . ?
C95 H95 0.9500 . ?
C96 C97 1.398(8) . ?
C96 C101 1.497(8) . ?
C97 C98 1.407(8) . ?
C97 H97 0.9500 . ?
C98 C99 1.424(8) . ?
C98 C103 1.451(8) 7_554 ?
C99 C100 1.386(8) . ?
C99 H99 0.9500 . ?
C100 C102 1.507(8) . ?
C101 O34 1.249(6) . ?
C101 O33 1.281(7) . ?
C102 O36 1.249(7) . ?
C102 O35 1.261(7) . ?
C103 O37 1.271(7) . ?
C103 O38 1.274(7) . ?
C103 C98 1.452(8) 7_554 ?
Mn1 O1 1.863(4) . ?
Mn1 O3 1.903(4) . ?
Mn1 O33 2.017(4) . ?
Mn1 N1 2.056(6) . ?
Mn1 O6 2.131(4) . ?
Mn1 O38 2.184(4) . ?
Mn1 Mn2 3.2100(13) . ?
Mn1 Mn3 3.2222(14) . ?
Mn2 O1 1.872(4) . ?
Mn2 O7 1.882(4) . ?
Mn2 O14 1.981(4) . ?
Mn2 N3 2.023(5) . ?
Mn2 O10 2.164(4) . ?
Mn2 O34 2.202(4) . ?
Mn3 O11 1.886(4) . ?
Mn3 O1 1.889(4) . ?
Mn3 O37 2.006(4) . ?
Mn3 N5 2.032(5) . ?
Mn3 O2 2.154(5) . ?
Mn3 O15 2.192(4) . ?
Mn4 O32 1.868(4) . ?
Mn4 O21 1.904(4) . ?
Mn4 O17 2.016(4) . ?
Mn4 N7 2.047(5) . ?
Mn4 O28 2.107(4) . ?
Mn4 O18 2.193(4) 7_554 ?
Mn4 Mn5 3.2163(13) . ?
Mn4 Mn6 3.2186(13) . ?
Mn5 O32 1.866(4) . ?
Mn5 O25 1.885(4) . ?
Mn5 O19 1.980(4) 7_554 ?
Mn5 N9 2.010(5) . ?
Mn5 O20 2.190(5) . ?
Mn5 O35 2.213(4) . ?
Mn5 Mn6 3.2313(12) . ?
Mn6 O29 1.874(4) . ?
Mn6 O32 1.884(4) . ?
Mn6 O36 2.014(4) . ?
Mn6 N11 2.039(5) . ?
Mn6 O24 2.151(4) . ?
Mn6 O16 2.223(4) . ?
N1 O2 1.358(7) . ?
N3 O6 1.348(6) . ?
N5 O10 1.368(6) . ?
N7 O20 1.343(7) . ?
N9 O24 1.387(6) . ?
N11 O28 1.331(6) . ?
O4 H4A 0.8400 . ?
O5 C14 1.389(12) . ?
O5 H5 0.8400 . ?
O8 H8 0.8400 . ?
O9 H9 0.8400 . ?
O12 H12 0.8400 . ?
O13 H13 0.8400 . ?
O18 Mn4 2.193(4) 7_554 ?
O19 Mn5 1.980(4) 7_554 ?
O22 H22 0.8400 . ?
O23 H23 0.8400 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
O27 H27 0.8400 . ?
O30 H30 0.8400 . ?
O31 H31 0.8400 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 120.3(7) . . ?
N1 C2 C1 119.2(7) . . ?
C3 C2 C1 120.5(6) . . ?
C8 C3 C4 117.8(8) . . ?
C8 C3 C2 119.9(6) . . ?
C4 C3 C2 122.1(7) . . ?
C5 C4 C3 124.0(8) . . ?
C5 C4 H4 118.0 . . ?
C3 C4 H4 118.0 . . ?
C4 C5 C6 117.4(8) . . ?
C4 C5 C9 118.0(9) . . ?
C6 C5 C9 124.5(10) . . ?
C5 C6 C7 123.3(9) . . ?
C5 C6 H6 118.3 . . ?
C7 C6 H6 118.3 . . ?
C6 C7 C8 116.4(8) . . ?
C6 C7 C10 123.1(8) . . ?
C8 C7 C10 119.9(7) . . ?
O3 C8 C3 125.2(7) . . ?
O3 C8 C7 113.8(7) . . ?
C3 C8 C7 121.0(7) . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 N2 109.2(6) . . ?
C7 C10 H10A 109.8 . . ?
N2 C10 H10A 109.8 . . ?
C7 C10 H10B 109.8 . . ?
N2 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
C12 C11 N2 110.6(7) . . ?
C12 C11 H11A 109.5 . . ?
N2 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
O4 C12 C11 116.2(9) . . ?
O4 C12 H12A 108.2 . . ?
C11 C12 H12A 108.2 . . ?
O4 C12 H12B 108.2 . . ?
C11 C12 H12B 108.2 . . ?
H12A C12 H12B 107.4 . . ?
N2 C13 C14 114.6(8) . . ?
N2 C13 H13A 108.6 . . ?
C14 C13 H13A 108.6 . . ?
N2 C13 H13B 108.6 . . ?
C14 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C15 120.3(6) . . ?
N3 C16 C17 118.3(6) . . ?
C15 C16 C17 121.4(5) . . ?
C22 C17 C18 117.1(6) . . ?
C22 C17 C16 124.7(5) . . ?
C18 C17 C16 118.1(6) . . ?
C19 C18 C17 123.3(6) . . ?
C19 C18 H18 118.3 . . ?
C17 C18 H18 118.3 . . ?
C18 C19 C20 118.0(6) . . ?
C18 C19 C23 122.5(7) . . ?
C20 C19 C23 119.4(6) . . ?
C21 C20 C19 121.8(6) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C22 118.9(6) . . ?
C20 C21 C24 122.0(6) . . ?
C22 C21 C24 119.1(5) . . ?
O7 C22 C17 123.8(6) . . ?
O7 C22 C21 115.4(6) . . ?
C17 C22 C21 120.8(6) . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 N4 114.8(6) . . ?
C21 C24 H24A 108.6 . . ?
N4 C24 H24A 108.6 . . ?
C21 C24 H24B 108.6 . . ?
N4 C24 H24B 108.6 . . ?
H24A C24 H24B 107.5 . . ?
C26 C25 N4 115.8(3) . . ?
C26 C25 H25A 108.3 . . ?
N4 C25 H25A 108.3 . . ?
C26 C25 H25B 108.3 . . ?
N4 C25 H25B 108.3 . . ?
H25A C25 H25B 107.4 . . ?
O8 C26 C25 109.6(4) . . ?
O8 C26 H26A 109.8 . . ?
C25 C26 H26A 109.8 . . ?
O8 C26 H26B 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
C28 C27 N4 114.1(8) . . ?
C28 C27 H27A 108.7 . . ?
N4 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
N4 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
O9 C28 C27 107.5(9) . . ?
O9 C28 H28A 110.2 . . ?
C27 C28 H28A 110.2 . . ?
O9 C28 H28B 110.2 . . ?
C27 C28 H28B 110.2 . . ?
H28A C28 H28B 108.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N5 C30 C31 118.6(6) . . ?
N5 C30 C29 121.1(6) . . ?
C31 C30 C29 120.3(6) . . ?
C36 C31 C32 117.4(7) . . ?
C36 C31 C30 122.7(6) . . ?
C32 C31 C30 119.9(6) . . ?
C33 C32 C31 122.6(8) . . ?
C33 C32 H32 118.7 . . ?
C31 C32 H32 118.7 . . ?
C32 C33 C34 120.9(8) . . ?
C32 C33 C37 118.4(8) . . ?
C34 C33 C37 120.5(8) . . ?
C33 C34 C35 120.3(8) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C36 118.6(7) . . ?
C34 C35 C38 121.8(7) . . ?
C36 C35 C38 119.4(6) . . ?
O11 C36 C31 124.9(6) . . ?
O11 C36 C35 114.9(6) . . ?
C31 C36 C35 120.1(6) . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 N6 112.1(6) . . ?
C35 C38 H38A 109.2 . . ?
N6 C38 H38A 109.2 . . ?
C35 C38 H38B 109.2 . . ?
N6 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
N6 C39 C40 113.3(8) . . ?
N6 C39 H39A 108.9 . . ?
C40 C39 H39A 108.9 . . ?
N6 C39 H39B 108.9 . . ?
C40 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
O12 C40 C39 114.9(10) . . ?
O12 C40 H40A 108.6 . . ?
C39 C40 H40A 108.6 . . ?
O12 C40 H40B 108.6 . . ?
C39 C40 H40B 108.6 . . ?
H40A C40 H40B 107.5 . . ?
C42 C41 N6 115.4(10) . . ?
C42 C41 H41A 108.4 . . ?
N6 C41 H41A 108.4 . . ?
C42 C41 H41B 108.4 . . ?
N6 C41 H41B 108.4 . . ?
H41A C41 H41B 107.5 . . ?
O13 C42 C41 112.9(11) . . ?
O13 C42 H42A 109.0 . . ?
C41 C42 H42A 109.0 . . ?
O13 C42 H42B 109.0 . . ?
C41 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
O15 C43 O14 126.5(6) . . ?
O15 C43 C44 118.5(5) . . ?
O14 C43 C44 115.0(5) . . ?
C49 C44 C45 118.6(5) . . ?
C49 C44 C43 120.3(5) . . ?
C45 C44 C43 121.1(5) . . ?
C46 C45 C44 121.0(5) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C45 C46 C47 119.9(5) . . ?
C45 C46 C50 121.1(5) . . ?
C47 C46 C50 119.1(5) . . ?
C48 C47 C46 119.4(6) . . ?
C48 C47 H47 120.3 . . ?
C46 C47 H47 120.3 . . ?
C49 C48 C47 119.8(5) . . ?
C49 C48 C51 121.3(5) . . ?
C47 C48 C51 118.9(5) . . ?
C48 C49 C44 121.3(6) . . ?
C48 C49 H49 119.3 . . ?
C44 C49 H49 119.3 . . ?
O16 C50 O17 126.2(5) . . ?
O16 C50 C46 117.9(5) . . ?
O17 C50 C46 116.0(5) . . ?
O18 C51 O19 126.2(5) . . ?
O18 C51 C48 119.2(5) . . ?
O19 C51 C48 114.6(6) . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N7 C54 C55 118.3(6) . . ?
N7 C54 C53 121.3(7) . . ?
C55 C54 C53 120.1(7) . . ?
C60 C55 C56 115.2(8) . . ?
C60 C55 C54 122.5(7) . . ?
C56 C55 C54 122.3(7) . . ?
C57 C56 C55 123.5(9) . . ?
C57 C56 H56 118.2 . . ?
C55 C56 H56 118.2 . . ?
C56 C57 C58 120.1(9) . . ?
C56 C57 C61 119.8(10) . . ?
C58 C57 C61 120.1(11) . . ?
C57 C58 C59 119.9(9) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
C60 C59 C58 118.2(8) . . ?
C60 C59 C62 119.1(7) . . ?
C58 C59 C62 122.7(8) . . ?
O21 C60 C55 121.3(7) . . ?
O21 C60 C59 115.8(7) . . ?
C55 C60 C59 122.9(7) . . ?
C57 C61 H61A 109.5 . . ?
C57 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C57 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N8 C62 C59 113.5(7) . . ?
N8 C62 H62A 108.9 . . ?
C59 C62 H62A 108.9 . . ?
N8 C62 H62B 108.9 . . ?
C59 C62 H62B 108.9 . . ?
H62A C62 H62B 107.7 . . ?
N8 C63 C64 112.1(8) . . ?
N8 C63 H63A 109.2 . . ?
C64 C63 H63A 109.2 . . ?
N8 C63 H63B 109.2 . . ?
C64 C63 H63B 109.2 . . ?
H63A C63 H63B 107.9 . . ?
O22 C64 C63 110.6(11) . . ?
O22 C64 H64A 109.5 . . ?
C63 C64 H64A 109.5 . . ?
O22 C64 H64B 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 108.1 . . ?
C66 C65 N8 116.3(12) . . ?
C66 C65 H65A 108.2 . . ?
N8 C65 H65A 108.2 . . ?
C66 C65 H65B 108.2 . . ?
N8 C65 H65B 108.2 . . ?
H65A C65 H65B 107.4 . . ?
C65 C66 O23 105.2(13) . . ?
C65 C66 H66A 110.7 . . ?
O23 C66 H66A 110.7 . . ?
C65 C66 H66B 110.7 . . ?
O23 C66 H66B 110.7 . . ?
H66A C66 H66B 108.8 . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N9 C68 C67 121.4(6) . . ?
N9 C68 C69 119.2(5) . . ?
C67 C68 C69 119.4(5) . . ?
C70 C69 C74 118.3(6) . . ?
C70 C69 C68 119.7(6) . . ?
C74 C69 C68 121.6(5) . . ?
C71 C70 C69 122.8(6) . . ?
C71 C70 H70 118.6 . . ?
C69 C70 H70 118.6 . . ?
C70 C71 C72 119.3(6) . . ?
C70 C71 C75 122.1(6) . . ?
C72 C71 C75 118.6(6) . . ?
C71 C72 C73 120.1(6) . . ?
C71 C72 H72 119.9 . . ?
C73 C72 H72 119.9 . . ?
C72 C73 C74 120.6(6) . . ?
C72 C73 C76 121.3(6) . . ?
C74 C73 C76 117.6(6) . . ?
O25 C74 C69 124.4(5) . . ?
O25 C74 C73 116.7(5) . . ?
C69 C74 C73 118.9(5) . . ?
C71 C75 H75A 109.5 . . ?
C71 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C71 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 N10 109.9(7) . . ?
C73 C76 H76A 109.7 . . ?
N10 C76 H76A 109.7 . . ?
C73 C76 H76B 109.7 . . ?
N10 C76 H76B 109.7 . . ?
H76A C76 H76B 108.2 . . ?
C78 C77 N10 101.7(11) . . ?
C78 C77 H77A 111.4 . . ?
N10 C77 H77A 111.4 . . ?
C78 C77 H77B 111.4 . . ?
N10 C77 H77B 111.4 . . ?
H77A C77 H77B 109.3 . . ?
C78 O26 H26 109.5 . . ?
C80 C79 N10 115.0(9) . . ?
C80 C79 H79A 108.5 . . ?
N10 C79 H79A 108.5 . . ?
C80 C79 H79B 108.5 . . ?
N10 C79 H79B 108.5 . . ?
H79A C79 H79B 107.5 . . ?
O27 C80 C79 107.3(9) . . ?
O27 C80 H80A 110.3 . . ?
C79 C80 H80A 110.3 . . ?
O27 C80 H80B 110.3 . . ?
C79 C80 H80B 110.3 . . ?
H80A C80 H80B 108.5 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N11 C82 C83 119.6(6) . . ?
N11 C82 C81 119.1(6) . . ?
C83 C82 C81 121.2(6) . . ?
C88 C83 C84 118.5(7) . . ?
C88 C83 C82 124.7(6) . . ?
C84 C83 C82 116.7(8) . . ?
C85 C84 C83 122.7(9) . . ?
C85 C84 H84 118.6 . . ?
C83 C84 H84 118.6 . . ?
C86 C85 C84 115.9(8) . . ?
C86 C85 C89 124.1(10) . . ?
C84 C85 C89 120.1(10) . . ?
C87 C86 C85 124.3(9) . . ?
C87 C86 H86 117.8 . . ?
C85 C86 H86 117.8 . . ?
C86 C87 C88 117.6(8) . . ?
C86 C87 C90 123.0(8) . . ?
C88 C87 C90 119.4(6) . . ?
O29 C88 C83 124.7(6) . . ?
O29 C88 C87 114.8(7) . . ?
C83 C88 C87 120.4(6) . . ?
C85 C89 H89A 109.5 . . ?
C85 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C85 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C87 C90 N12 114.9(7) . . ?
C87 C90 H90A 108.5 . . ?
N12 C90 H90A 108.5 . . ?
C87 C90 H90B 108.5 . . ?
N12 C90 H90B 108.5 . . ?
H90A C90 H90B 107.5 . . ?
C92 C91 N12 117.2(9) . . ?
C92 C91 H91A 108.0 . . ?
N12 C91 H91A 108.0 . . ?
C92 C91 H91B 108.0 . . ?
N12 C91 H91B 108.0 . . ?
H91A C91 H91B 107.2 . . ?
O30 C92 C91 116.7(12) . . ?
O30 C92 H92A 108.1 . . ?
C91 C92 H92A 108.1 . . ?
O30 C92 H92B 108.1 . . ?
C91 C92 H92B 108.1 . . ?
H92A C92 H92B 107.3 . . ?
N12 C93 C94 110.5(9) . . ?
N12 C93 H93A 109.6 . . ?
C94 C93 H93A 109.6 . . ?
N12 C93 H93B 109.6 . . ?
C94 C93 H93B 109.6 . . ?
H93A C93 H93B 108.1 . . ?
O31 C94 C93 110.7(9) . . ?
O31 C94 H94A 109.5 . . ?
C93 C94 H94A 109.5 . . ?
O31 C94 H94B 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 108.1 . . ?
C100 C95 C96 121.7(5) . . ?
C100 C95 H95 119.2 . . ?
C96 C95 H95 119.2 . . ?
C95 C96 C97 119.2(5) . . ?
C95 C96 C101 121.2(5) . . ?
C97 C96 C101 119.6(5) . . ?
C96 C97 C98 120.8(5) . . ?
C96 C97 H97 119.6 . . ?
C98 C97 H97 119.6 . . ?
C97 C98 C99 117.9(5) . . ?
C97 C98 C103 120.9(6) . 7_554 ?
C99 C98 C103 121.0(5) . 7_554 ?
C100 C99 C98 120.3(5) . . ?
C100 C99 H99 119.8 . . ?
C98 C99 H99 119.8 . . ?
C95 C100 C99 120.0(6) . . ?
C95 C100 C102 121.1(5) . . ?
C99 C100 C102 118.7(5) . . ?
O34 C101 O33 124.4(5) . . ?
O34 C101 C96 117.7(5) . . ?
O33 C101 C96 117.9(5) . . ?
O36 C102 O35 125.4(6) . . ?
O36 C102 C100 117.3(5) . . ?
O35 C102 C100 117.3(5) . . ?
O37 C103 O38 124.1(5) . . ?
O37 C103 C98 117.8(6) . 7_554 ?
O38 C103 C98 118.0(5) . 7_554 ?
O1 Mn1 O3 176.67(18) . . ?
O1 Mn1 O33 94.53(17) . . ?
O3 Mn1 O33 88.62(18) . . ?
O1 Mn1 N1 90.3(2) . . ?
O3 Mn1 N1 86.7(2) . . ?
O33 Mn1 N1 171.51(18) . . ?
O1 Mn1 O6 87.69(17) . . ?
O3 Mn1 O6 91.16(18) . . ?
O33 Mn1 O6 91.15(16) . . ?
N1 Mn1 O6 96.00(19) . . ?
O1 Mn1 O38 88.64(16) . . ?
O3 Mn1 O38 92.78(17) . . ?
O33 Mn1 O38 84.08(16) . . ?
N1 Mn1 O38 89.09(18) . . ?
O6 Mn1 O38 173.74(17) . . ?
O1 Mn1 Mn2 30.83(11) . . ?
O3 Mn1 Mn2 149.46(14) . . ?
O33 Mn1 Mn2 80.65(12) . . ?
N1 Mn1 Mn2 106.84(16) . . ?
O6 Mn1 Mn2 60.81(12) . . ?
O38 Mn1 Mn2 114.20(12) . . ?
O1 Mn1 Mn3 31.06(11) . . ?
O3 Mn1 Mn3 147.12(14) . . ?
O33 Mn1 Mn3 117.44(13) . . ?
N1 Mn1 Mn3 64.73(17) . . ?
O6 Mn1 Mn3 106.92(13) . . ?
O38 Mn1 Mn3 71.97(11) . . ?
Mn2 Mn1 Mn3 60.51(3) . . ?
O1 Mn2 O7 179.8(2) . . ?
O1 Mn2 O14 93.13(17) . . ?
O7 Mn2 O14 87.09(17) . . ?
O1 Mn2 N3 90.84(19) . . ?
O7 Mn2 N3 88.93(19) . . ?
O14 Mn2 N3 170.15(19) . . ?
O1 Mn2 O10 88.28(16) . . ?
O7 Mn2 O10 91.84(17) . . ?
O14 Mn2 O10 90.99(18) . . ?
N3 Mn2 O10 98.1(2) . . ?
O1 Mn2 O34 90.08(15) . . ?
O7 Mn2 O34 89.82(16) . . ?
O14 Mn2 O34 83.47(16) . . ?
N3 Mn2 O34 87.51(18) . . ?
O10 Mn2 O34 174.13(17) . . ?
O1 Mn2 Mn1 30.66(13) . . ?
O7 Mn2 Mn1 149.10(15) . . ?
O14 Mn2 Mn1 114.92(12) . . ?
N3 Mn2 Mn1 65.68(14) . . ?
O10 Mn2 Mn1 108.29(12) . . ?
O34 Mn2 Mn1 72.57(11) . . ?
O11 Mn3 O1 178.22(18) . . ?
O11 Mn3 O37 88.75(17) . . ?
O1 Mn3 O37 92.92(16) . . ?
O11 Mn3 N5 88.2(2) . . ?
O1 Mn3 N5 90.30(19) . . ?
O37 Mn3 N5 169.6(2) . . ?
O11 Mn3 O2 90.10(19) . . ?
O1 Mn3 O2 89.26(18) . . ?
O37 Mn3 O2 90.18(17) . . ?
N5 Mn3 O2 99.8(2) . . ?
O11 Mn3 O15 91.77(18) . . ?
O1 Mn3 O15 89.06(16) . . ?
O37 Mn3 O15 83.20(17) . . ?
N5 Mn3 O15 86.95(19) . . ?
O2 Mn3 O15 173.08(16) . . ?
O11 Mn3 Mn1 149.44(15) . . ?
O1 Mn3 Mn1 30.59(12) . . ?
O37 Mn3 Mn1 80.94(13) . . ?
N5 Mn3 Mn1 106.47(17) . . ?
O2 Mn3 Mn1 61.46(13) . . ?
O15 Mn3 Mn1 115.19(11) . . ?
O32 Mn4 O21 176.99(18) . . ?
O32 Mn4 O17 95.41(17) . . ?
O21 Mn4 O17 87.35(17) . . ?
O32 Mn4 N7 89.95(19) . . ?
O21 Mn4 N7 87.4(2) . . ?
O17 Mn4 N7 171.42(18) . . ?
O32 Mn4 O28 87.88(17) . . ?
O21 Mn4 O28 90.86(18) . . ?
O17 Mn4 O28 91.41(16) . . ?
N7 Mn4 O28 95.49(19) . . ?
O32 Mn4 O18 88.44(16) . 7_554 ?
O21 Mn4 O18 93.03(17) . 7_554 ?
O17 Mn4 O18 84.28(15) . 7_554 ?
N7 Mn4 O18 89.19(18) . 7_554 ?
O28 Mn4 O18 174.05(17) . 7_554 ?
O32 Mn4 Mn5 30.50(11) . . ?
O21 Mn4 Mn5 148.11(13) . . ?
O17 Mn4 Mn5 117.43(12) . . ?
N7 Mn4 Mn5 65.26(16) . . ?
O28 Mn4 Mn5 107.14(13) . . ?
O18 Mn4 Mn5 71.50(11) 7_554 . ?
O32 Mn4 Mn6 31.07(11) . . ?
O21 Mn4 Mn6 148.96(13) . . ?
O17 Mn4 Mn6 81.49(12) . . ?
N7 Mn4 Mn6 106.34(15) . . ?
O28 Mn4 Mn6 60.76(13) . . ?
O18 Mn4 Mn6 114.36(12) 7_554 . ?
Mn5 Mn4 Mn6 60.28(3) . . ?
O32 Mn5 O25 179.1(2) . . ?
O32 Mn5 O19 93.65(16) . 7_554 ?
O25 Mn5 O19 86.61(17) . 7_554 ?
O32 Mn5 N9 91.40(18) . . ?
O25 Mn5 N9 88.21(19) . . ?
O19 Mn5 N9 169.6(2) 7_554 . ?
O32 Mn5 O20 88.46(17) . . ?
O25 Mn5 O20 92.36(18) . . ?
O19 Mn5 O20 90.10(17) 7_554 . ?
N9 Mn5 O20 99.1(2) . . ?
O32 Mn5 O35 89.77(16) . . ?
O25 Mn5 O35 89.44(17) . . ?
O19 Mn5 O35 84.86(16) 7_554 . ?
N9 Mn5 O35 86.12(19) . . ?
O20 Mn5 O35 174.55(16) . . ?
O32 Mn5 Mn4 30.53(12) . . ?
O25 Mn5 Mn4 150.32(14) . . ?
O19 Mn5 Mn4 81.11(12) 7_554 . ?
N9 Mn5 Mn4 107.51(15) . . ?
O20 Mn5 Mn4 60.94(11) . . ?
O35 Mn5 Mn4 116.01(11) . . ?
O32 Mn5 Mn6 30.66(12) . . ?
O25 Mn5 Mn6 148.60(14) . . ?
O19 Mn5 Mn6 115.20(11) 7_554 . ?
N9 Mn5 Mn6 66.36(14) . . ?
O20 Mn5 Mn6 109.00(12) . . ?
O35 Mn5 Mn6 71.50(10) . . ?
Mn4 Mn5 Mn6 59.89(3) . . ?
O29 Mn6 O32 178.68(19) . . ?
O29 Mn6 O36 87.68(17) . . ?
O32 Mn6 O36 93.30(17) . . ?
O29 Mn6 N11 88.6(2) . . ?
O32 Mn6 N11 90.62(19) . . ?
O36 Mn6 N11 168.81(17) . . ?
O29 Mn6 O24 91.80(17) . . ?
O32 Mn6 O24 87.28(16) . . ?
O36 Mn6 O24 92.10(17) . . ?
N11 Mn6 O24 98.56(19) . . ?
O29 Mn6 O16 92.07(16) . . ?
O32 Mn6 O16 88.93(15) . . ?
O36 Mn6 O16 82.76(16) . . ?
N11 Mn6 O16 86.84(17) . . ?
O24 Mn6 O16 173.43(16) . . ?
O29 Mn6 Mn4 149.09(14) . . ?
O32 Mn6 Mn4 30.76(12) . . ?
O36 Mn6 Mn4 115.18(11) . . ?
N11 Mn6 Mn4 64.92(15) . . ?
O24 Mn6 Mn4 106.97(12) . . ?
O16 Mn6 Mn4 71.86(11) . . ?
O29 Mn6 Mn5 149.26(14) . . ?
O32 Mn6 Mn5 30.33(12) . . ?
O36 Mn6 Mn5 80.53(11) . . ?
N11 Mn6 Mn5 107.67(14) . . ?
O24 Mn6 Mn5 60.66(11) . . ?
O16 Mn6 Mn5 114.20(10) . . ?
Mn4 Mn6 Mn5 59.82(3) . . ?
C2 N1 O2 119.7(6) . . ?
C2 N1 Mn1 125.5(5) . . ?
O2 N1 Mn1 114.6(4) . . ?
C10 N2 C11 112.1(6) . . ?
C10 N2 C13 107.3(6) . . ?
C11 N2 C13 113.8(7) . . ?
C16 N3 O6 117.3(5) . . ?
C16 N3 Mn2 128.1(5) . . ?
O6 N3 Mn2 114.5(3) . . ?
C24 N4 C25 111.9(6) . . ?
C24 N4 C27 110.5(6) . . ?
C25 N4 C27 114.9(6) . . ?
C30 N5 O10 117.4(5) . . ?
C30 N5 Mn3 127.5(5) . . ?
O10 N5 Mn3 114.9(3) . . ?
C39 N6 C41 113.3(7) . . ?
C39 N6 C38 109.0(7) . . ?
C41 N6 C38 108.9(7) . . ?
C54 N7 O20 120.0(6) . . ?
C54 N7 Mn4 124.8(5) . . ?
O20 N7 Mn4 114.8(4) . . ?
C62 N8 C63 111.2(7) . . ?
C62 N8 C65 106.4(8) . . ?
C63 N8 C65 114.5(8) . . ?
C68 N9 O24 116.8(5) . . ?
C68 N9 Mn5 128.7(4) . . ?
O24 N9 Mn5 114.3(3) . . ?
C77 N10 C76 116.0(8) . . ?
C77 N10 C79 106.3(8) . . ?
C76 N10 C79 113.3(7) . . ?
C82 N11 O28 118.4(5) . . ?
C82 N11 Mn6 127.1(5) . . ?
O28 N11 Mn6 114.5(3) . . ?
C90 N12 C93 110.0(8) . . ?
C90 N12 C91 114.0(7) . . ?
C93 N12 C91 110.6(8) . . ?
Mn1 O1 Mn2 118.5(2) . . ?
Mn1 O1 Mn3 118.3(2) . . ?
Mn2 O1 Mn3 119.0(2) . . ?
N1 O2 Mn3 114.9(3) . . ?
C8 O3 Mn1 115.7(4) . . ?
C12 O4 H4A 109.5 . . ?
C14 O5 H5 109.5 . . ?
N3 O6 Mn1 117.9(3) . . ?
C22 O7 Mn2 125.0(4) . . ?
C26 O8 H8 109.5 . . ?
C28 O9 H9 109.5 . . ?
N5 O10 Mn2 116.0(3) . . ?
C36 O11 Mn3 121.7(4) . . ?
C40 O12 H12 109.5 . . ?
C42 O13 H13 109.5 . . ?
C43 O14 Mn2 127.3(4) . . ?
C43 O15 Mn3 127.8(4) . . ?
C50 O16 Mn6 128.2(4) . . ?
C50 O17 Mn4 125.8(4) . . ?
C51 O18 Mn4 129.2(4) . 7_554 ?
C51 O19 Mn5 127.3(4) . 7_554 ?
N7 O20 Mn5 114.4(3) . . ?
C60 O21 Mn4 114.2(4) . . ?
C64 O22 H22 109.5 . . ?
C66 O23 H23 109.5 . . ?
N9 O24 Mn6 117.1(3) . . ?
C74 O25 Mn5 124.5(4) . . ?
O26 C78 C77 117.8(13) . . ?
O26 C78 H78A 107.9 . . ?
C77 C78 H78A 107.9 . . ?
O26 C78 H78B 107.9 . . ?
C77 C78 H78B 107.9 . . ?
H78A C78 H78B 107.2 . . ?
C80 O27 H27 109.5 . . ?
N11 O28 Mn4 119.3(3) . . ?
C88 O29 Mn6 126.7(4) . . ?
C92 O30 H30 109.5 . . ?
C94 O31 H31 109.5 . . ?
Mn5 O32 Mn4 119.0(2) . . ?
Mn5 O32 Mn6 119.0(2) . . ?
Mn4 O32 Mn6 118.2(2) . . ?
C101 O33 Mn1 127.3(4) . . ?
C101 O34 Mn2 128.1(4) . . ?
C102 O35 Mn5 127.1(4) . . ?
C102 O36 Mn6 127.5(4) . . ?
C103 O37 Mn3 127.9(4) . . ?
C103 O38 Mn1 129.7(4) . . ?
O5 C14 C13 112.5(9) . . ?
O5 C14 H14A 109.1 . . ?
C13 C14 H14A 109.1 . . ?
O5 C14 H14B 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?

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 -0.005 0.064 0.176 20956 4676 ' '
_platon_squeeze_details          
;
;
_refine_diff_density_max         1.139
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.100

_shelxl_version_number           2013-3


_vrf_PLAT222_I                   
; 
PROBLEM: Large Non-Solvent    H    Uiso(max)/Uiso(min) ..       10.0 Ratio
 
RESPONSE: Hydrogen atoms of librating -OH groups being part of 
bis(2-hydroxyethyl)ammonium groups present in the crystal structure
were added at calculated positions and refined using a riding model 
with isotropic displacement parameters based on the equivalent 
isotropic displacement parameter (Ueq) of the parent atom. 
Parent oxygen atoms were refined as anisotropic, hence have larger
than usual range of U(eq) values for hydrogen atoms.   
;

# END
_database_code_depnum_ccdc_archive 'CCDC 949848'
