# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


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#  This CIF contains data from an original supplementary publication 
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#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
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data_compound1
_database_code_depnum_ccdc_archive 'CCDC 902726'
#TrackingRef '902726-902732.cif'

_database_code_depnum_ccdc_archive 'CCDC 902726'
#TrackingRef 'Compound 1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
The four tert-butyl groups were each disordered into two positions
with occupancies of 55/45,75/25,69/31,71/29, respectively,
and the temperature factors of all atoms were restrained by using
the command DELU/SIMU/ISOR. The subsequent refinement gave good ellipsoid plot.

The bond lengths and bond angles of those four tert-butyl groups
were restrained by using DFIX.

All the hydrogens were added geometrically. The singly-deprotonated
triethanolamine ligands (H2tea C) were confirmed by the charge
consideration and bond-valence-sum (BVS) calculations, but no
difference fourier peak was found to be suitable for the definition
of the proton of H2tea- anions, and these four hydrogens were
calculated in the reported formula.
;
_chemical_name_common            
;
The four tert-butyl groups were each disordered into two
positions with occupancies of 55/45,75/25,69/31,71/29, respectively,
and the temperature factors of all atoms were restrained by using the
command DELU/SIMU/ISOR. The subsequent refinement gave good ellipsoid
plot. The bond lengths and bond angles of those four tert-butyl groups
were restrained by using DFIX. All the hydrogens were added geo
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H118 Mn4 N2 O28 Pr2'
_chemical_formula_sum            'C62 H118 Mn4 N2 O28 Pr2'
_chemical_formula_weight         1841.16

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'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n
_symmetry_space_group_name_hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.5122(10)
_cell_length_b                   11.4644(4)
_cell_length_c                   22.0906(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.960(3)
_cell_angle_gamma                90.00
_cell_volume                     4083.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2897
_cell_measurement_theta_min      3.0597
_cell_measurement_theta_max      27.5011

_exptl_crystal_description       PRISM
_exptl_crystal_colour            BROWN
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1884
_exptl_absorpt_coefficient_mu    1.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7394
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku Corp., 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 14.6306
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30702
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         27.47
_reflns_number_total             9268
_reflns_number_gt                8313
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;


# start Validation Reply Form

_vrf_PLAT041_compound1           
;
PROBLEM: Calc. and Reported SumFormula Strings Differ ?



RESPONSE: The four hydrogens of singly-deprotonated triethanolamine
ligands(H2tea-) were not added , but they were calculated in the reported
formula.
;

# end Validation Reply Form


# start Validation Reply Form

_vrf_PLAT860_compound1           
;
PROBLEM: Note: Number of Least-Squares Restraints ....... 510

RESPONSE: The four tert-butyl groups were each disordered into two positions
with occupancies of 55/45,75/25,69/31,71/29, respectively,
and the temperature factors of all atoms were restrained by using
the commands DELU/SIMU/ISOR.The bond lengths and bond angles of those
four tert-butyl groups were restrained by using DFIX.
;

# end Validation Reply Form

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+7.8924P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9268
_refine_ls_number_parameters     554
_refine_ls_number_restraints     510
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1247
_refine_ls_wR_factor_gt          0.1193
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.1709(2) 0.1770(4) -0.01252(19) 0.0495(9) Uani 1 1 d . . .
Pr1 Pr 0.279036(11) 0.016568(18) 0.055828(10) 0.03031(8) Uani 1 1 d . . .
Mn1 Mn 0.40247(4) 0.03513(5) -0.03291(3) 0.03392(14) Uani 1 1 d . . .
Mn2 Mn 0.48815(4) 0.02300(6) -0.13162(3) 0.04399(17) Uani 1 1 d . . .
O1 O 0.1965(2) -0.0372(3) -0.06053(18) 0.0540(8) Uani 1 1 d . . .
O2 O 0.33172(16) 0.1349(2) -0.00922(14) 0.0402(6) Uani 1 1 d . . .
O3 O 0.1600(2) 0.0351(3) 0.0838(2) 0.0605(9) Uani 1 1 d . . .
O4 O 0.61681(16) 0.0719(2) -0.02759(14) 0.0388(6) Uani 1 1 d . . .
O5 O 0.52425(16) 0.0763(2) 0.05036(14) 0.0370(6) Uani 1 1 d . . .
O6 O 0.43656(17) 0.1436(3) -0.08306(14) 0.0416(6) Uani 1 1 d . . .
O7 O 0.4742(2) -0.1380(4) 0.1867(2) 0.0729(11) Uani 1 1 d . . .
O8 O 0.3452(2) -0.0753(4) 0.15535(19) 0.0707(11) Uani 1 1 d . . .
O9 O 0.4359(3) 0.1160(4) 0.1366(2) 0.0725(11) Uani 1 1 d U . .
O10 O 0.3142(2) 0.1815(4) 0.12424(18) 0.0661(10) Uani 1 1 d . . .
O11 O 0.1052(3) -0.1716(4) 0.0685(3) 0.0878(14) Uani 1 1 d . . .
O12 O 0.2200(2) -0.1698(3) 0.0488(2) 0.0619(9) Uani 1 1 d . . .
O13 O 0.3667(2) -0.0332(4) -0.19191(17) 0.0599(9) Uani 1 1 d . . .
O14 O 0.29869(19) -0.0252(3) -0.12482(16) 0.0483(7) Uani 1 1 d . . .
C1 C 0.1130(3) 0.0001(5) -0.0796(3) 0.0635(15) Uani 1 1 d . . .
H1A H 0.0890 -0.0353 -0.0512 0.076 Uiso 1 1 calc R . .
H1B H 0.0808 -0.0247 -0.1244 0.076 Uiso 1 1 calc R . .
C2 C 0.1096(3) 0.1314(5) -0.0752(3) 0.0643(14) Uani 1 1 d . . .
H2A H 0.1198 0.1659 -0.1114 0.077 Uiso 1 1 calc R . .
H2B H 0.0544 0.1544 -0.0794 0.077 Uiso 1 1 calc R . .
C3 C 0.2816(3) 0.2217(4) -0.0520(3) 0.0538(11) Uani 1 1 d . . .
H3A H 0.2508 0.1881 -0.0950 0.065 Uiso 1 1 calc R . .
H3B H 0.3163 0.2837 -0.0570 0.065 Uiso 1 1 calc R . .
C4 C 0.2222(3) 0.2703(4) -0.0239(3) 0.0584(12) Uani 1 1 d . . .
H4B H 0.2533 0.3095 0.0173 0.070 Uiso 1 1 calc R . .
H4C H 0.1863 0.3274 -0.0541 0.070 Uiso 1 1 calc R . .
C5 C 0.0963(3) 0.1206(5) 0.0567(3) 0.0604(13) Uani 1 1 d . . .
H5A H 0.0776 0.1481 0.0901 0.072 Uiso 1 1 calc R . .
H5B H 0.0494 0.0869 0.0210 0.072 Uiso 1 1 calc R . .
C6 C 0.1315(3) 0.2208(5) 0.0314(3) 0.0597(13) Uani 1 1 d . . .
H6A H 0.0875 0.2750 0.0076 0.072 Uiso 1 1 calc R . .
H6B H 0.1723 0.2621 0.0682 0.072 Uiso 1 1 calc R . .
C7 C 0.6266(3) 0.1939(4) -0.0136(2) 0.0439(9) Uani 1 1 d . . .
H7A H 0.6328 0.2331 -0.0503 0.053 Uiso 1 1 calc R . .
H7B H 0.6776 0.2055 0.0247 0.053 Uiso 1 1 calc R . .
C8 C 0.5436(3) 0.1981(4) 0.0580(2) 0.0433(9) Uani 1 1 d . . .
H8A H 0.5940 0.2091 0.0970 0.052 Uiso 1 1 calc R . .
H8B H 0.4992 0.2390 0.0650 0.052 Uiso 1 1 calc R . .
C9 C 0.4743(3) 0.2536(4) -0.0617(2) 0.0471(10) Uani 1 1 d . . .
H9A H 0.4351 0.3031 -0.0526 0.056 Uiso 1 1 calc R . .
H9B H 0.4849 0.2891 -0.0975 0.056 Uiso 1 1 calc R . .
C10 C 0.5556(2) 0.2524(3) -0.0008(2) 0.0425(9) Uani 1 1 d . . .
C11 C 0.5818(3) 0.3808(4) 0.0174(3) 0.0622(13) Uani 1 1 d . . .
H11A H 0.5899 0.4181 -0.0186 0.093 Uiso 1 1 calc R . .
H11B H 0.6327 0.3830 0.0557 0.093 Uiso 1 1 calc R . .
H11C H 0.5393 0.4209 0.0264 0.093 Uiso 1 1 calc R . .
C12 C 0.4073(3) -0.1292(5) 0.1940(2) 0.0568(12) Uani 1 1 d . A .
C13 C 0.4009(3) -0.1902(5) 0.2537(3) 0.0830(15) Uani 1 1 d DU . .
C14 C 0.4672(7) -0.1316(12) 0.3139(5) 0.110(3) Uani 0.545(8) 1 d PDU A 1
H14A H 0.4661 -0.1654 0.3534 0.166 Uiso 0.545(8) 1 calc PR A 1
H14B H 0.4560 -0.0496 0.3132 0.166 Uiso 0.545(8) 1 calc PR A 1
H14C H 0.5210 -0.1433 0.3129 0.166 Uiso 0.545(8) 1 calc PR A 1
C15 C 0.4227(9) -0.3182(7) 0.2535(7) 0.102(3) Uani 0.545(8) 1 d PDU A 1
H15A H 0.4185 -0.3562 0.2908 0.153 Uiso 0.545(8) 1 calc PR A 1
H15B H 0.4784 -0.3253 0.2557 0.153 Uiso 0.545(8) 1 calc PR A 1
H15C H 0.3851 -0.3541 0.2138 0.153 Uiso 0.545(8) 1 calc PR A 1
C16 C 0.3174(5) -0.1715(12) 0.2573(6) 0.097(3) Uani 0.545(8) 1 d PDU A 1
H16A H 0.3162 -0.2105 0.2954 0.145 Uiso 0.545(8) 1 calc PR A 1
H16B H 0.2746 -0.2026 0.2185 0.145 Uiso 0.545(8) 1 calc PR A 1
H16C H 0.3083 -0.0895 0.2604 0.145 Uiso 0.545(8) 1 calc PR A 1
C14' C 0.3890(10) -0.0999(11) 0.2995(7) 0.106(3) Uani 0.455(8) 1 d PDU A 2
H14D H 0.3848 -0.1383 0.3366 0.158 Uiso 0.455(8) 1 calc PR A 2
H14E H 0.3392 -0.0565 0.2764 0.158 Uiso 0.455(8) 1 calc PR A 2
H14F H 0.4356 -0.0477 0.3143 0.158 Uiso 0.455(8) 1 calc PR A 2
C15' C 0.4749(7) -0.2685(12) 0.2897(7) 0.095(3) Uani 0.455(8) 1 d PDU A 2
H15D H 0.4680 -0.3042 0.3266 0.143 Uiso 0.455(8) 1 calc PR A 2
H15E H 0.5247 -0.2227 0.3049 0.143 Uiso 0.455(8) 1 calc PR A 2
H15F H 0.4785 -0.3280 0.2604 0.143 Uiso 0.455(8) 1 calc PR A 2
C16' C 0.3231(7) -0.2678(13) 0.2276(7) 0.106(3) Uani 0.455(8) 1 d PDU A 2
H16D H 0.3166 -0.3070 0.2637 0.159 Uiso 0.455(8) 1 calc PR A 2
H16E H 0.3289 -0.3245 0.1977 0.159 Uiso 0.455(8) 1 calc PR A 2
H16F H 0.2752 -0.2203 0.2050 0.159 Uiso 0.455(8) 1 calc PR A 2
C17 C 0.3922(3) 0.1851(4) 0.1526(2) 0.0533(11) Uani 1 1 d . B .
C18 C 0.4310(4) 0.2799(6) 0.2028(3) 0.0934(18) Uani 1 1 d DU . .
C19 C 0.4337(8) 0.3875(9) 0.1621(5) 0.110(3) Uani 0.650(8) 1 d PDU B 1
H19A H 0.3781 0.4125 0.1361 0.166 Uiso 0.650(8) 1 calc PR B 1
H19B H 0.4614 0.3678 0.1336 0.166 Uiso 0.650(8) 1 calc PR B 1
H19C H 0.4631 0.4494 0.1911 0.166 Uiso 0.650(8) 1 calc PR B 1
C20 C 0.3818(7) 0.3075(12) 0.2438(6) 0.113(3) Uani 0.650(8) 1 d PDU B 1
H20A H 0.3831 0.2418 0.2712 0.169 Uiso 0.650(8) 1 calc PR B 1
H20B H 0.3254 0.3242 0.2155 0.169 Uiso 0.650(8) 1 calc PR B 1
H20C H 0.4055 0.3742 0.2710 0.169 Uiso 0.650(8) 1 calc PR B 1
C21 C 0.5196(5) 0.2451(11) 0.2452(6) 0.115(3) Uani 0.650(8) 1 d PDU B 1
H21A H 0.5192 0.1754 0.2692 0.173 Uiso 0.650(8) 1 calc PR B 1
H21B H 0.5460 0.3068 0.2755 0.173 Uiso 0.650(8) 1 calc PR B 1
H21C H 0.5496 0.2309 0.2177 0.173 Uiso 0.650(8) 1 calc PR B 1
C19' C 0.5201(6) 0.3155(19) 0.2186(11) 0.111(3) Uani 0.350(8) 1 d PDU B 2
H19D H 0.5567 0.2561 0.2449 0.166 Uiso 0.350(8) 1 calc PR B 2
H19E H 0.5315 0.3877 0.2425 0.166 Uiso 0.350(8) 1 calc PR B 2
H19F H 0.5285 0.3251 0.1785 0.166 Uiso 0.350(8) 1 calc PR B 2
C20' C 0.3744(11) 0.3863(13) 0.1880(11) 0.114(4) Uani 0.350(8) 1 d PDU B 2
H20D H 0.3371 0.3788 0.2101 0.172 Uiso 0.350(8) 1 calc PR B 2
H20E H 0.3431 0.3916 0.1414 0.172 Uiso 0.350(8) 1 calc PR B 2
H20F H 0.4073 0.4554 0.2030 0.172 Uiso 0.350(8) 1 calc PR B 2
C21' C 0.4255(13) 0.2170(18) 0.2623(8) 0.113(3) Uani 0.350(8) 1 d PDU B 2
H21D H 0.3975 0.1438 0.2484 0.170 Uiso 0.350(8) 1 calc PR B 2
H21E H 0.3951 0.2645 0.2810 0.170 Uiso 0.350(8) 1 calc PR B 2
H21F H 0.4804 0.2035 0.2946 0.170 Uiso 0.350(8) 1 calc PR B 2
C22 C 0.1602(3) -0.2219(5) 0.0543(3) 0.0582(12) Uani 1 1 d . C .
C23 C 0.1519(3) -0.3542(5) 0.0406(3) 0.0834(15) Uani 1 1 d DU . .
C24 C 0.0910(6) -0.3638(10) -0.0301(4) 0.103(3) Uani 0.661(9) 1 d PDU C 1
H24A H 0.0354 -0.3609 -0.0317 0.155 Uiso 0.661(9) 1 calc PR C 1
H24B H 0.0994 -0.4364 -0.0483 0.155 Uiso 0.661(9) 1 calc PR C 1
H24C H 0.0995 -0.3003 -0.0550 0.155 Uiso 0.661(9) 1 calc PR C 1
C25 C 0.2339(5) -0.4092(9) 0.0498(6) 0.098(3) Uani 0.661(9) 1 d PDU C 1
H25A H 0.2651 -0.4234 0.0957 0.147 Uiso 0.661(9) 1 calc PR C 1
H25B H 0.2644 -0.3576 0.0333 0.147 Uiso 0.661(9) 1 calc PR C 1
H25C H 0.2243 -0.4817 0.0262 0.147 Uiso 0.661(9) 1 calc PR C 1
C26 C 0.1134(7) -0.4079(10) 0.0858(5) 0.101(3) Uani 0.661(9) 1 d PDU C 1
H26A H 0.1312 -0.3648 0.1262 0.152 Uiso 0.661(9) 1 calc PR C 1
H26B H 0.1309 -0.4876 0.0949 0.152 Uiso 0.661(9) 1 calc PR C 1
H26C H 0.0541 -0.4048 0.0645 0.152 Uiso 0.661(9) 1 calc PR C 1
C24' C 0.1605(13) -0.3683(19) -0.0253(6) 0.100(4) Uani 0.339(9) 1 d PDU C 2
H24D H 0.1556 -0.4492 -0.0373 0.150 Uiso 0.339(9) 1 calc PR C 2
H24E H 0.2137 -0.3396 -0.0215 0.150 Uiso 0.339(9) 1 calc PR C 2
H24F H 0.1175 -0.3247 -0.0585 0.150 Uiso 0.339(9) 1 calc PR C 2
C25' C 0.2271(8) -0.4062(18) 0.0963(8) 0.100(4) Uani 0.339(9) 1 d PDU C 2
H25D H 0.2209 -0.3961 0.1372 0.150 Uiso 0.339(9) 1 calc PR C 2
H25E H 0.2765 -0.3672 0.0982 0.150 Uiso 0.339(9) 1 calc PR C 2
H25F H 0.2310 -0.4878 0.0883 0.150 Uiso 0.339(9) 1 calc PR C 2
C26' C 0.0711(7) -0.4055(19) 0.0388(11) 0.099(4) Uani 0.339(9) 1 d PDU C 2
H26D H 0.0682 -0.3962 0.0811 0.149 Uiso 0.339(9) 1 calc PR C 2
H26E H 0.0687 -0.4870 0.0281 0.149 Uiso 0.339(9) 1 calc PR C 2
H26F H 0.0252 -0.3658 0.0062 0.149 Uiso 0.339(9) 1 calc PR C 2
C27 C 0.3035(3) -0.0504(5) -0.1795(2) 0.0485(10) Uani 1 1 d . D .
C28 C 0.2272(3) -0.1090(5) -0.2329(3) 0.0731(14) Uani 1 1 d DU . .
C29 C 0.1537(4) -0.0269(7) -0.2494(5) 0.079(2) Uani 0.689(7) 1 d PDU D 1
H29A H 0.1058 -0.0616 -0.2826 0.119 Uiso 0.689(7) 1 calc PR D 1
H29B H 0.1661 0.0456 -0.2654 0.119 Uiso 0.689(7) 1 calc PR D 1
H29C H 0.1429 -0.0128 -0.2106 0.119 Uiso 0.689(7) 1 calc PR D 1
C30 C 0.2104(7) -0.2197(7) -0.2007(5) 0.101(3) Uani 0.689(7) 1 d PDU D 1
H30A H 0.1636 -0.2603 -0.2318 0.151 Uiso 0.689(7) 1 calc PR D 1
H30B H 0.1989 -0.1984 -0.1631 0.151 Uiso 0.689(7) 1 calc PR D 1
H30C H 0.2583 -0.2694 -0.1871 0.151 Uiso 0.689(7) 1 calc PR D 1
C31 C 0.2449(6) -0.1403(10) -0.2926(4) 0.099(2) Uani 0.689(7) 1 d PDU D 1
H31A H 0.1969 -0.1767 -0.3249 0.148 Uiso 0.689(7) 1 calc PR D 1
H31B H 0.2910 -0.1933 -0.2801 0.148 Uiso 0.689(7) 1 calc PR D 1
H31C H 0.2582 -0.0709 -0.3108 0.148 Uiso 0.689(7) 1 calc PR D 1
C29' C 0.2154(13) -0.0373(16) -0.2947(7) 0.096(4) Uani 0.311(7) 1 d PDU D 2
H29D H 0.1693 -0.0679 -0.3315 0.144 Uiso 0.311(7) 1 calc PR D 2
H29E H 0.2647 -0.0418 -0.3037 0.144 Uiso 0.311(7) 1 calc PR D 2
H29F H 0.2047 0.0427 -0.2877 0.144 Uiso 0.311(7) 1 calc PR D 2
C30' C 0.1476(8) -0.1055(18) -0.2202(9) 0.084(3) Uani 0.311(7) 1 d PDU D 2
H30D H 0.1040 -0.1441 -0.2555 0.126 Uiso 0.311(7) 1 calc PR D 2
H30E H 0.1321 -0.0258 -0.2177 0.126 Uiso 0.311(7) 1 calc PR D 2
H30F H 0.1565 -0.1443 -0.1795 0.126 Uiso 0.311(7) 1 calc PR D 2
C31' C 0.2502(11) -0.2338(9) -0.2429(10) 0.092(3) Uani 0.311(7) 1 d PDU D 2
H31D H 0.2034 -0.2711 -0.2761 0.138 Uiso 0.311(7) 1 calc PR D 2
H31E H 0.2656 -0.2761 -0.2023 0.138 Uiso 0.311(7) 1 calc PR D 2
H31F H 0.2959 -0.2329 -0.2566 0.138 Uiso 0.311(7) 1 calc PR D 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.0350(17) 0.060(2) 0.054(2) 0.0001(18) 0.0187(16) 0.0113(16)
Pr1 0.02208(11) 0.03913(13) 0.03136(14) 0.00103(7) 0.01220(9) 0.00489(7)
Mn1 0.0281(3) 0.0393(3) 0.0361(3) 0.0028(2) 0.0143(2) 0.0061(2)
Mn2 0.0352(3) 0.0611(4) 0.0395(4) 0.0060(3) 0.0188(3) 0.0087(3)
O1 0.0361(15) 0.067(2) 0.056(2) -0.0115(16) 0.0153(14) -0.0004(15)
O2 0.0335(13) 0.0431(14) 0.0469(16) 0.0048(12) 0.0187(12) 0.0097(11)
O3 0.0433(18) 0.069(2) 0.078(3) 0.0012(19) 0.0327(18) 0.0071(16)
O4 0.0358(13) 0.0376(14) 0.0474(16) 0.0036(12) 0.0210(12) 0.0051(11)
O5 0.0322(13) 0.0401(14) 0.0399(15) 0.0003(11) 0.0153(11) 0.0058(11)
O6 0.0341(13) 0.0474(15) 0.0444(16) 0.0082(13) 0.0166(12) 0.0070(12)
O7 0.072(2) 0.090(3) 0.075(3) 0.030(2) 0.048(2) 0.019(2)
O8 0.058(2) 0.088(3) 0.063(2) 0.027(2) 0.0197(18) 0.009(2)
O9 0.082(2) 0.073(2) 0.081(2) -0.0011(19) 0.053(2) 0.0162(19)
O10 0.0480(18) 0.080(3) 0.062(2) -0.0190(19) 0.0127(16) -0.0056(18)
O11 0.064(2) 0.072(3) 0.149(4) 0.007(3) 0.065(3) 0.001(2)
O12 0.0540(19) 0.0548(19) 0.089(3) -0.0001(18) 0.0409(19) -0.0033(16)
O13 0.0393(17) 0.098(3) 0.0421(19) -0.0084(18) 0.0150(15) 0.0026(17)
O14 0.0345(15) 0.066(2) 0.0424(18) -0.0064(14) 0.0133(13) 0.0033(13)
C1 0.035(2) 0.093(4) 0.057(3) -0.019(3) 0.013(2) -0.006(2)
C2 0.037(2) 0.087(4) 0.060(3) 0.002(3) 0.010(2) 0.013(2)
C3 0.048(2) 0.051(2) 0.069(3) 0.019(2) 0.031(2) 0.018(2)
C4 0.051(3) 0.051(3) 0.079(4) 0.013(2) 0.031(2) 0.018(2)
C5 0.041(2) 0.076(3) 0.072(3) -0.008(3) 0.031(2) 0.008(2)
C6 0.046(2) 0.063(3) 0.076(3) -0.006(3) 0.031(2) 0.015(2)
C7 0.0369(19) 0.039(2) 0.060(3) -0.0003(18) 0.0230(19) 0.0004(16)
C8 0.040(2) 0.041(2) 0.051(2) -0.0051(18) 0.0193(19) 0.0047(16)
C9 0.040(2) 0.042(2) 0.060(3) 0.0103(19) 0.020(2) 0.0067(17)
C10 0.0351(19) 0.0366(19) 0.058(3) 0.0008(18) 0.0210(18) 0.0038(15)
C11 0.054(3) 0.041(2) 0.094(4) -0.004(2) 0.031(3) 0.000(2)
C12 0.051(3) 0.075(3) 0.048(3) 0.013(2) 0.024(2) 0.008(2)
C13 0.081(3) 0.110(4) 0.075(3) 0.025(3) 0.048(3) 0.011(3)
C14 0.111(5) 0.132(6) 0.091(5) 0.008(5) 0.043(5) -0.003(5)
C15 0.108(6) 0.106(5) 0.097(6) 0.023(5) 0.046(5) 0.010(5)
C16 0.094(4) 0.126(5) 0.093(5) 0.024(5) 0.062(4) 0.008(4)
C14' 0.110(5) 0.124(5) 0.093(5) 0.010(4) 0.050(5) 0.013(5)
C15' 0.096(5) 0.108(6) 0.090(6) 0.028(5) 0.046(5) 0.013(5)
C16' 0.101(5) 0.121(6) 0.103(6) 0.022(5) 0.047(5) -0.002(5)
C17 0.048(2) 0.060(3) 0.057(3) -0.016(2) 0.026(2) 0.000(2)
C18 0.082(3) 0.105(4) 0.093(3) -0.041(3) 0.033(3) -0.008(3)
C19 0.106(5) 0.098(5) 0.117(6) -0.030(4) 0.032(4) -0.010(5)
C20 0.113(5) 0.124(5) 0.106(5) -0.046(4) 0.048(4) -0.001(5)
C21 0.093(4) 0.119(5) 0.109(5) -0.028(5) 0.012(4) -0.011(4)
C19' 0.097(5) 0.111(6) 0.111(6) -0.025(5) 0.027(5) -0.014(5)
C20' 0.112(6) 0.110(6) 0.113(6) -0.034(5) 0.035(6) 0.003(5)
C21' 0.106(6) 0.118(6) 0.106(5) -0.028(5) 0.030(5) -0.012(5)
C22 0.043(2) 0.060(3) 0.074(3) 0.008(3) 0.025(2) -0.002(2)
C23 0.074(3) 0.068(3) 0.109(4) 0.006(3) 0.036(3) -0.008(2)
C24 0.095(5) 0.092(5) 0.111(5) -0.013(5) 0.028(4) -0.005(5)
C25 0.085(4) 0.072(5) 0.129(6) -0.004(5) 0.033(4) 0.006(4)
C26 0.102(5) 0.085(5) 0.119(5) 0.009(5) 0.046(4) -0.019(4)
C24' 0.096(6) 0.089(6) 0.112(5) -0.009(6) 0.037(5) -0.007(6)
C25' 0.089(5) 0.081(6) 0.119(6) 0.006(6) 0.028(5) 0.003(5)
C26' 0.088(5) 0.084(6) 0.121(7) 0.005(6) 0.035(5) -0.016(5)
C27 0.036(2) 0.064(3) 0.043(2) -0.006(2) 0.0134(18) 0.009(2)
C28 0.051(2) 0.096(3) 0.066(3) -0.026(3) 0.017(2) -0.002(2)
C29 0.047(4) 0.101(5) 0.070(5) -0.014(4) 0.003(3) 0.003(3)
C30 0.090(5) 0.094(5) 0.098(5) -0.021(4) 0.015(4) -0.012(4)
C31 0.079(4) 0.129(5) 0.081(4) -0.037(4) 0.024(4) -0.005(4)
C29' 0.082(6) 0.109(6) 0.083(6) -0.012(5) 0.017(5) -0.015(6)
C30' 0.058(5) 0.103(6) 0.080(6) -0.017(5) 0.015(4) -0.003(5)
C31' 0.076(5) 0.097(5) 0.090(6) -0.026(5) 0.019(5) -0.004(5)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C2 1.477(6) . ?
N1 C4 1.479(6) . ?
N1 C6 1.481(6) . ?
N1 Pr1 2.649(4) . ?
Pr1 O8 2.302(4) . ?
Pr1 O12 2.352(3) . ?
Pr1 O10 2.348(4) . ?
Pr1 O4 2.373(3) 3_655 ?
Pr1 O2 2.406(3) . ?
Pr1 O3 2.404(3) . ?
Pr1 O1 2.485(3) . ?
Pr1 O9 2.864(5) . ?
Pr1 C17 2.987(5) . ?
Pr1 Mn1 3.4448(6) . ?
Mn1 O2 1.903(3) . ?
Mn1 O6 1.909(3) . ?
Mn1 O4 1.939(3) 3_655 ?
Mn1 O5 1.953(3) 3_655 ?
Mn1 O14 2.242(3) . ?
Mn1 O5 2.257(3) . ?
Mn1 Mn2 3.0948(9) . ?
Mn2 O7 2.068(4) 3_655 ?
Mn2 O9 2.105(4) 3_655 ?
Mn2 O13 2.122(4) . ?
Mn2 O6 2.153(3) . ?
Mn2 O5 2.207(3) 3_655 ?
O1 C1 1.421(6) . ?
O2 C3 1.417(5) . ?
O3 C5 1.429(6) . ?
O4 C7 1.428(5) . ?
O4 Mn1 1.939(3) 3_655 ?
O4 Pr1 2.373(3) 3_655 ?
O5 C8 1.432(5) . ?
O5 Mn1 1.953(3) 3_655 ?
O5 Mn2 2.207(3) 3_655 ?
O6 C9 1.417(5) . ?
O7 C12 1.247(6) . ?
O7 Mn2 2.068(4) 3_655 ?
O8 C12 1.252(6) . ?
O9 C17 1.246(6) . ?
O9 Mn2 2.105(4) 3_655 ?
O10 C17 1.262(6) . ?
O11 C22 1.262(6) . ?
O12 C22 1.252(6) . ?
O13 C27 1.255(6) . ?
O14 C27 1.275(6) . ?
C1 C2 1.511(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.511(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 C6 1.509(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C10 1.534(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C10 1.527(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.530(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.547(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.535(7) . ?
C13 C16 1.512(5) . ?
C13 C15 1.516(5) . ?
C13 C14' 1.518(5) . ?
C13 C15' 1.520(5) . ?
C13 C16' 1.539(5) . ?
C13 C14 1.539(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C14' H14D 0.9600 . ?
C14' H14E 0.9600 . ?
C14' H14F 0.9600 . ?
C15' H15D 0.9600 . ?
C15' H15E 0.9600 . ?
C15' H15F 0.9600 . ?
C16' H16D 0.9600 . ?
C16' H16E 0.9600 . ?
C16' H16F 0.9600 . ?
C17 C18 1.512(7) . ?
C18 C20 1.507(5) . ?
C18 C19' 1.516(5) . ?
C18 C21' 1.533(5) . ?
C18 C20' 1.525(5) . ?
C18 C21 1.520(5) . ?
C18 C19 1.539(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C19' H19D 0.9600 . ?
C19' H19E 0.9600 . ?
C19' H19F 0.9600 . ?
C20' H20D 0.9600 . ?
C20' H20E 0.9600 . ?
C20' H20F 0.9600 . ?
C21' H21D 0.9600 . ?
C21' H21E 0.9600 . ?
C21' H21F 0.9600 . ?
C22 C23 1.542(8) . ?
C23 C25 1.507(5) . ?
C23 C24 1.513(5) . ?
C23 C26 1.534(5) . ?
C23 C26' 1.519(5) . ?
C23 C25' 1.528(5) . ?
C23 C24' 1.529(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C24' H24D 0.9600 . ?
C24' H24E 0.9600 . ?
C24' H24F 0.9600 . ?
C25' H25D 0.9600 . ?
C25' H25E 0.9600 . ?
C25' H25F 0.9600 . ?
C26' H26D 0.9600 . ?
C26' H26E 0.9600 . ?
C26' H26F 0.9600 . ?
C27 C28 1.549(7) . ?
C28 C31 1.512(5) . ?
C28 C29 1.519(4) . ?
C28 C30' 1.526(5) . ?
C28 C31' 1.526(5) . ?
C28 C29' 1.537(5) . ?
C28 C30 1.539(5) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C29' H29D 0.9600 . ?
C29' H29E 0.9600 . ?
C29' H29F 0.9600 . ?
C30' H30D 0.9600 . ?
C30' H30E 0.9600 . ?
C30' H30F 0.9600 . ?
C31' H31D 0.9600 . ?
C31' H31E 0.9600 . ?
C31' H31F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C4 111.4(4) . . ?
C2 N1 C6 112.3(4) . . ?
C4 N1 C6 109.6(4) . . ?
C2 N1 Pr1 112.6(3) . . ?
C4 N1 Pr1 104.6(2) . . ?
C6 N1 Pr1 105.9(3) . . ?
O8 Pr1 O12 72.04(15) . . ?
O8 Pr1 O10 81.14(15) . . ?
O12 Pr1 O10 140.55(14) . . ?
O8 Pr1 O4 84.46(12) . 3_655 ?
O12 Pr1 O4 87.55(11) . 3_655 ?
O10 Pr1 O4 118.57(11) . 3_655 ?
O8 Pr1 O2 131.38(12) . . ?
O12 Pr1 O2 137.19(12) . . ?
O10 Pr1 O2 82.25(12) . . ?
O4 Pr1 O2 64.59(9) 3_655 . ?
O8 Pr1 O3 87.62(14) . . ?
O12 Pr1 O3 72.22(12) . . ?
O10 Pr1 O3 78.40(13) . . ?
O4 Pr1 O3 159.70(11) 3_655 . ?
O2 Pr1 O3 132.60(11) . . ?
O8 Pr1 O1 138.34(15) . . ?
O12 Pr1 O1 69.09(13) . . ?
O10 Pr1 O1 140.01(13) . . ?
O4 Pr1 O1 79.54(10) 3_655 . ?
O2 Pr1 O1 74.10(11) . . ?
O3 Pr1 O1 94.33(13) . . ?
O8 Pr1 N1 147.53(14) . . ?
O12 Pr1 N1 113.28(13) . . ?
O10 Pr1 N1 75.95(13) . . ?
O4 Pr1 N1 126.77(11) 3_655 . ?
O2 Pr1 N1 67.89(10) . . ?
O3 Pr1 N1 65.58(13) . . ?
O1 Pr1 N1 65.47(12) . . ?
O8 Pr1 O9 65.43(14) . . ?
O12 Pr1 O9 133.83(13) . . ?
O10 Pr1 O9 48.09(11) . . ?
O4 Pr1 O9 71.63(10) 3_655 . ?
O2 Pr1 O9 69.48(11) . . ?
O3 Pr1 O9 121.46(12) . . ?
O1 Pr1 O9 140.55(11) . . ?
N1 Pr1 O9 112.17(12) . . ?
O8 Pr1 C17 70.51(16) . . ?
O12 Pr1 C17 141.85(14) . . ?
O10 Pr1 C17 23.71(12) . . ?
O4 Pr1 C17 95.82(11) 3_655 . ?
O2 Pr1 C17 76.18(12) . . ?
O3 Pr1 C17 99.10(13) . . ?
O1 Pr1 C17 148.91(14) . . ?
N1 Pr1 C17 94.93(14) . . ?
O9 Pr1 C17 24.47(11) . . ?
O8 Pr1 Mn1 112.21(10) . . ?
O12 Pr1 Mn1 112.06(9) . . ?
O10 Pr1 Mn1 104.57(10) . . ?
O4 Pr1 Mn1 32.82(7) 3_655 . ?
O2 Pr1 Mn1 32.16(6) . . ?
O3 Pr1 Mn1 160.15(10) . . ?
O1 Pr1 Mn1 70.59(8) . . ?
N1 Pr1 Mn1 95.77(8) . . ?
O9 Pr1 Mn1 70.57(7) . . ?
C17 Pr1 Mn1 88.80(9) . . ?
O2 Mn1 O6 98.79(13) . . ?
O2 Mn1 O4 83.32(12) . 3_655 ?
O6 Mn1 O4 171.97(12) . 3_655 ?
O2 Mn1 O5 174.70(12) . 3_655 ?
O6 Mn1 O5 86.17(12) . 3_655 ?
O4 Mn1 O5 91.52(12) 3_655 3_655 ?
O2 Mn1 O14 92.85(12) . . ?
O6 Mn1 O14 90.12(13) . . ?
O4 Mn1 O14 97.54(13) 3_655 . ?
O5 Mn1 O14 88.99(11) 3_655 . ?
O2 Mn1 O5 99.19(11) . . ?
O6 Mn1 O5 85.80(11) . . ?
O4 Mn1 O5 86.21(11) 3_655 . ?
O5 Mn1 O5 79.22(12) 3_655 . ?
O14 Mn1 O5 167.74(11) . . ?
O2 Mn1 Mn2 140.11(9) . . ?
O6 Mn1 Mn2 43.38(9) . . ?
O4 Mn1 Mn2 136.06(8) 3_655 . ?
O5 Mn1 Mn2 45.17(8) 3_655 . ?
O14 Mn1 Mn2 78.03(9) . . ?
O5 Mn1 Mn2 91.14(7) . . ?
O2 Mn1 Pr1 42.30(9) . . ?
O6 Mn1 Pr1 141.08(9) . . ?
O4 Mn1 Pr1 41.57(8) 3_655 . ?
O5 Mn1 Pr1 132.72(8) 3_655 . ?
O14 Mn1 Pr1 91.68(9) . . ?
O5 Mn1 Pr1 98.76(7) . . ?
Mn2 Mn1 Pr1 169.26(3) . . ?
O7 Mn2 O9 95.69(16) 3_655 3_655 ?
O7 Mn2 O13 107.23(16) 3_655 . ?
O9 Mn2 O13 103.69(17) 3_655 . ?
O7 Mn2 O6 100.12(14) 3_655 . ?
O9 Mn2 O6 155.25(14) 3_655 . ?
O13 Mn2 O6 89.70(12) . . ?
O7 Mn2 O5 164.21(15) 3_655 3_655 ?
O9 Mn2 O5 85.20(13) 3_655 3_655 ?
O13 Mn2 O5 87.78(13) . 3_655 ?
O6 Mn2 O5 74.47(10) . 3_655 ?
O7 Mn2 Mn1 137.65(12) 3_655 . ?
O9 Mn2 Mn1 124.07(11) 3_655 . ?
O13 Mn2 Mn1 79.22(10) . . ?
O6 Mn2 Mn1 37.53(8) . . ?
O5 Mn2 Mn1 38.87(7) 3_655 . ?
C1 O1 Pr1 110.4(3) . . ?
C3 O2 Mn1 122.6(3) . . ?
C3 O2 Pr1 120.8(2) . . ?
Mn1 O2 Pr1 105.54(12) . . ?
C5 O3 Pr1 124.4(3) . . ?
C7 O4 Mn1 120.6(3) . 3_655 ?
C7 O4 Pr1 115.8(2) . 3_655 ?
Mn1 O4 Pr1 105.61(11) 3_655 3_655 ?
C8 O5 Mn1 121.2(2) . 3_655 ?
C8 O5 Mn2 120.1(2) . 3_655 ?
Mn1 O5 Mn2 95.96(11) 3_655 3_655 ?
C8 O5 Mn1 113.9(2) . . ?
Mn1 O5 Mn1 100.78(12) 3_655 . ?
Mn2 O5 Mn1 101.16(11) 3_655 . ?
C9 O6 Mn1 126.7(3) . . ?
C9 O6 Mn2 120.4(2) . . ?
Mn1 O6 Mn2 99.10(13) . . ?
C12 O7 Mn2 123.7(4) . 3_655 ?
C12 O8 Pr1 148.9(4) . . ?
C17 O9 Mn2 165.2(4) . 3_655 ?
C17 O9 Pr1 83.3(3) . . ?
Mn2 O9 Pr1 97.96(16) 3_655 . ?
C17 O10 Pr1 107.9(3) . . ?
C22 O12 Pr1 142.1(3) . . ?
C27 O13 Mn2 131.6(3) . . ?
C27 O14 Mn1 126.7(3) . . ?
O1 C1 C2 110.1(4) . . ?
O1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
O1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.2 . . ?
N1 C2 C1 112.4(4) . . ?
N1 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
O2 C3 C4 109.3(4) . . ?
O2 C3 H3A 109.8 . . ?
C4 C3 H3A 109.8 . . ?
O2 C3 H3B 109.8 . . ?
C4 C3 H3B 109.8 . . ?
H3A C3 H3B 108.3 . . ?
N1 C4 C3 111.4(4) . . ?
N1 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
N1 C4 H4C 109.4 . . ?
C3 C4 H4C 109.4 . . ?
H4B C4 H4C 108.0 . . ?
O3 C5 C6 108.2(4) . . ?
O3 C5 H5A 110.1 . . ?
C6 C5 H5A 110.1 . . ?
O3 C5 H5B 110.1 . . ?
C6 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
N1 C6 C5 110.3(4) . . ?
N1 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
N1 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
O4 C7 C10 115.5(3) . . ?
O4 C7 H7A 108.4 . . ?
C10 C7 H7A 108.4 . . ?
O4 C7 H7B 108.4 . . ?
C10 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
O5 C8 C10 113.7(3) . . ?
O5 C8 H8A 108.8 . . ?
C10 C8 H8A 108.8 . . ?
O5 C8 H8B 108.8 . . ?
C10 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
O6 C9 C10 116.0(3) . . ?
O6 C9 H9A 108.3 . . ?
C10 C9 H9A 108.3 . . ?
O6 C9 H9B 108.3 . . ?
C10 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
C9 C10 C7 112.6(4) . . ?
C9 C10 C8 111.3(3) . . ?
C7 C10 C8 111.6(3) . . ?
C9 C10 C11 107.5(4) . . ?
C7 C10 C11 106.5(3) . . ?
C8 C10 C11 107.0(4) . . ?
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 . . ?
O7 C12 O8 124.2(5) . . ?
O7 C12 C13 117.5(4) . . ?
O8 C12 C13 118.4(4) . . ?
C16 C13 C15 112.8(6) . . ?
C16 C13 C14' 58.7(7) . . ?
C15 C13 C14' 139.7(9) . . ?
C16 C13 C15' 134.4(8) . . ?
C15 C13 C15' 42.8(7) . . ?
C14' C13 C15' 111.3(6) . . ?
C16 C13 C16' 50.8(7) . . ?
C15 C13 C16' 68.1(7) . . ?
C14' C13 C16' 108.2(6) . . ?
C15' C13 C16' 107.7(6) . . ?
C16 C13 C14 108.1(6) . . ?
C15 C13 C14 108.6(6) . . ?
C14' C13 C14 51.6(7) . . ?
C15' C13 C14 66.6(7) . . ?
C16' C13 C14 146.7(8) . . ?
C16 C13 C12 112.2(6) . . ?
C15 C13 C12 109.6(7) . . ?
C14' C13 C12 109.7(8) . . ?
C15' C13 C12 112.8(7) . . ?
C16' C13 C12 107.0(7) . . ?
C14 C13 C12 105.1(7) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C14' H14D 109.5 . . ?
C13 C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C13 C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C13 C15' H15D 109.5 . . ?
C13 C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C13 C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C13 C16' H16D 109.5 . . ?
C13 C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C13 C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
O9 C17 O10 120.3(5) . . ?
O9 C17 C18 121.0(5) . . ?
O10 C17 C18 118.5(4) . . ?
O9 C17 Pr1 72.2(3) . . ?
O10 C17 Pr1 48.4(2) . . ?
C18 C17 Pr1 166.6(3) . . ?
C20 C18 C19' 125.7(10) . . ?
C20 C18 C17 113.1(6) . . ?
C19' C18 C17 119.3(9) . . ?
C20 C18 C21' 48.9(8) . . ?
C19' C18 C21' 109.4(7) . . ?
C17 C18 C21' 97.5(9) . . ?
C20 C18 C20' 59.0(8) . . ?
C19' C18 C20' 111.1(7) . . ?
C17 C18 C20' 110.4(9) . . ?
C21' C18 C20' 107.9(7) . . ?
C20 C18 C21 111.8(6) . . ?
C19' C18 C21 38.5(8) . . ?
C17 C18 C21 108.8(6) . . ?
C21' C18 C21 74.9(8) . . ?
C20' C18 C21 139.9(10) . . ?
C20 C18 C19 109.8(6) . . ?
C19' C18 C19 69.9(8) . . ?
C17 C18 C19 104.7(6) . . ?
C21' C18 C19 154.7(10) . . ?
C20' C18 C19 53.0(8) . . ?
C21 C18 C19 108.3(6) . . ?
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 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C19' H19D 109.5 . . ?
C18 C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C18 C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C18 C20' H20D 109.5 . . ?
C18 C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C18 C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C18 C21' H21D 109.5 . . ?
C18 C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C18 C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
O12 C22 O11 123.7(5) . . ?
O12 C22 C23 117.9(5) . . ?
O11 C22 C23 118.4(5) . . ?
C25 C23 C24 111.1(6) . . ?
C25 C23 C26 112.5(6) . . ?
C24 C23 C26 109.3(5) . . ?
C25 C23 C26' 132.1(10) . . ?
C24 C23 C26' 70.8(8) . . ?
C26 C23 C26' 38.7(7) . . ?
C25 C23 C25' 41.7(8) . . ?
C24 C23 C25' 147.3(10) . . ?
C26 C23 C25' 77.3(8) . . ?
C26' C23 C25' 111.8(7) . . ?
C25 C23 C22 111.9(6) . . ?
C24 C23 C22 104.4(6) . . ?
C26 C23 C22 107.4(6) . . ?
C26' C23 C22 113.7(9) . . ?
C25' C23 C22 103.9(9) . . ?
C25 C23 C24' 69.0(8) . . ?
C24 C23 C24' 45.7(7) . . ?
C26 C23 C24' 143.9(9) . . ?
C26' C23 C24' 111.8(7) . . ?
C25' C23 C24' 110.6(7) . . ?
C22 C23 C24' 104.7(9) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C24' H24D 109.5 . . ?
C23 C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
C23 C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C23 C25' H25D 109.5 . . ?
C23 C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C23 C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
C23 C26' H26D 109.5 . . ?
C23 C26' H26E 109.5 . . ?
H26D C26' H26E 109.5 . . ?
C23 C26' H26F 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
O13 C27 O14 124.1(4) . . ?
O13 C27 C28 118.2(4) . . ?
O14 C27 C28 117.6(4) . . ?
C31 C28 C29 112.4(5) . . ?
C31 C28 C30' 132.8(9) . . ?
C29 C28 C30' 43.8(8) . . ?
C31 C28 C31' 59.7(7) . . ?
C29 C28 C31' 142.4(8) . . ?
C30' C28 C31' 111.2(7) . . ?
C31 C28 C29' 49.8(8) . . ?
C29 C28 C29' 69.4(8) . . ?
C30' C28 C29' 109.4(7) . . ?
C31' C28 C29' 109.0(7) . . ?
C31 C28 C30 110.4(5) . . ?
C29 C28 C30 109.0(5) . . ?
C30' C28 C30 65.4(8) . . ?
C31' C28 C30 53.2(7) . . ?
C29' C28 C30 150.3(9) . . ?
C31 C28 C27 111.0(5) . . ?
C29 C28 C27 108.2(5) . . ?
C30' C28 C27 115.3(8) . . ?
C31' C28 C27 108.6(8) . . ?
C29' C28 C27 102.9(9) . . ?
C30 C28 C27 105.6(5) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C29' H29D 109.5 . . ?
C28 C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C28 C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C28 C30' H30D 109.5 . . ?
C28 C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C28 C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C28 C31' H31D 109.5 . . ?
C28 C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
C28 C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.597
_refine_diff_density_min         -1.250
_refine_diff_density_rms         0.109


data_compound2
_database_code_depnum_ccdc_archive 'CCDC 902727'
#TrackingRef '902726-902732.cif'

_database_code_depnum_ccdc_archive 'CCDC 902727'
#TrackingRef 'Compound 2.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
The four tert-butyl groups were each disordered into two positions
with occupancies of 66/34,60/40,60/40,60/40, respectively,
and the temperature factors of all atoms were restrained by using
the command DELU/SIMU/ISOR. The subsequent refinement gave good ellipsoid plot.

The bond lengths and bond angles of those four tert-butyl groups
were restrained by using DFIX.

All the hydrogens were added geometrically. The singly-deprotonated
triethanolamine ligands (H2tea C) were confirmed by the charge
consideration and bond-valence-sum (BVS) calculations, but no
difference fourier peak was found to be suitable for the definition
of the proton of H2tea- anions, and these four hydrogens were
calculated in the reported formula.
;
_chemical_name_common            
;
The four tert-butyl groups were each disordered into two
positions with occupancies of 66/34,60/40,60/40,60/40, respectively,
and the temperature factors of all atoms were restrained by using the
command DELU/SIMU/ISOR. The subsequent refinement gave good ellipsoid
plot. The bond lengths and bond angles of those four tert-butyl groups
were restrained by using DFIX. All the hydrogens were added geo
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H118 Mn4 N2 Nd2 O28'
_chemical_formula_sum            'C62 H118 Mn4 N2 Nd2 O28'
_chemical_formula_weight         1847.82

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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_hall  '-P 1 '
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8240(9)
_cell_length_b                   12.1223(7)
_cell_length_c                   16.2567(11)
_cell_angle_alpha                93.20
_cell_angle_beta                 109.563(3)
_cell_angle_gamma                108.359(2)
_cell_volume                     2049.7(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2786
_cell_measurement_theta_min      3.1149
_cell_measurement_theta_max      27.4934

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944
_exptl_absorpt_coefficient_mu    1.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8345
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku Corp., 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 14.6306
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14955
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6925
_reflns_number_gt                6439
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
# start Validation Reply Form

_vrf_PLAT041_compound2           
;
PROBLEM: Calc. and Reported SumFormula Strings Differ ?



RESPONSE: The four hydrogens of singly-deprotonated triethanolamine
ligands(H2tea-) were not added , but they were calculated in the reported
formula.
;

# end Validation Reply Form

# start Validation Reply Form

_vrf_PLAT860_compound2           
;
PROBLEM: Note: Number of Least-Squares Restraints ....... 479

RESPONSE: The four tert-butyl groups were each disordered into two positions
with occupancies of 66/34,60/40,60/40,60/40, respectively,
and the temperature factors of all atoms were restrained by using
the commands DELU/SIMU/ISOR.The bond lengths and bond angles of those
four tert-butyl groups were restrained by using DFIX.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+0.0880P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6925
_refine_ls_number_parameters     554
_refine_ls_number_restraints     479
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.0989
_refine_ls_wR_factor_gt          0.0969
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.3300(3) 0.6797(3) 0.1516(2) 0.0407(8) Uani 1 1 d . . .
Nd1 Nd 0.244908(17) 0.839028(13) 0.212234(10) 0.02449(9) Uani 1 1 d . . .
Mn1 Mn 0.45350(5) 0.87758(4) 0.43287(3) 0.02194(13) Uani 1 1 d . . .
Mn2 Mn 0.60109(6) 0.86764(4) 0.62756(3) 0.02958(15) Uani 1 1 d . . .
C1 C 0.4239(4) 1.0521(3) 0.1824(3) 0.0416(10) Uani 1 1 d . A .
C2 C 0.4914(4) 1.1603(3) 0.1519(2) 0.0664(13) Uani 1 1 d DU . .
C3 C 0.4961(13) 1.1372(10) 0.0599(4) 0.091(3) Uani 0.431(9) 1 d PDU A 1
H3A H 0.5304 1.0757 0.0571 0.136 Uiso 0.431(9) 1 calc PR A 1
H3B H 0.5499 1.2081 0.0491 0.136 Uiso 0.431(9) 1 calc PR A 1
H3C H 0.4110 1.1133 0.0157 0.136 Uiso 0.431(9) 1 calc PR A 1
C4 C 0.4170(11) 1.2432(9) 0.1520(9) 0.085(3) Uani 0.431(9) 1 d PDU A 1
H4A H 0.4406 1.2812 0.2118 0.127 Uiso 0.431(9) 1 calc PR A 1
H4B H 0.3265 1.1985 0.1275 0.127 Uiso 0.431(9) 1 calc PR A 1
H4C H 0.4372 1.3020 0.1168 0.127 Uiso 0.431(9) 1 calc PR A 1
C5 C 0.6281(6) 1.2171(10) 0.2209(6) 0.093(4) Uani 0.431(9) 1 d PDU A 1
H5A H 0.6753 1.1659 0.2198 0.139 Uiso 0.431(9) 1 calc PR A 1
H5B H 0.6249 1.2294 0.2788 0.139 Uiso 0.431(9) 1 calc PR A 1
H5C H 0.6697 1.2916 0.2073 0.139 Uiso 0.431(9) 1 calc PR A 1
C3' C 0.4206(9) 1.1461(8) 0.0518(3) 0.079(3) Uani 0.569(9) 1 d PDU A 2
H3'A H 0.4351 1.0850 0.0212 0.119 Uiso 0.569(9) 1 calc PR A 2
H3'B H 0.4520 1.2192 0.0327 0.119 Uiso 0.569(9) 1 calc PR A 2
H3'C H 0.3303 1.1251 0.0389 0.119 Uiso 0.569(9) 1 calc PR A 2
C4' C 0.4951(10) 1.2748(5) 0.1991(6) 0.087(3) Uani 0.569(9) 1 d PDU A 2
H4'A H 0.5767 1.3115 0.2470 0.131 Uiso 0.569(9) 1 calc PR A 2
H4'B H 0.4279 1.2574 0.2223 0.131 Uiso 0.569(9) 1 calc PR A 2
H4'C H 0.4831 1.3276 0.1578 0.131 Uiso 0.569(9) 1 calc PR A 2
C5' C 0.6285(6) 1.1643(9) 0.1705(7) 0.098(3) Uani 0.569(9) 1 d PDU A 2
H5'A H 0.6269 1.0863 0.1545 0.147 Uiso 0.569(9) 1 calc PR A 2
H5'B H 0.6792 1.1931 0.2325 0.147 Uiso 0.569(9) 1 calc PR A 2
H5'C H 0.6653 1.2160 0.1363 0.147 Uiso 0.569(9) 1 calc PR A 2
C6 C -0.0842(4) 0.6806(3) 0.1388(3) 0.0401(9) Uani 1 1 d . A .
C7 C -0.1918(3) 0.6355(3) 0.1731(3) 0.0665(13) Uani 1 1 d DU . .
C8 C -0.1497(14) 0.5546(14) 0.2363(11) 0.087(3) Uani 0.43(2) 1 d PDU B 1
H8A H -0.0605 0.5921 0.2728 0.131 Uiso 0.43(2) 1 calc PR B 1
H8B H -0.1628 0.4811 0.2024 0.131 Uiso 0.43(2) 1 calc PR B 1
H8C H -0.1996 0.5399 0.2732 0.131 Uiso 0.43(2) 1 calc PR B 1
C9 C -0.3293(7) 0.5702(13) 0.1074(9) 0.078(3) Uani 0.43(2) 1 d PDU B 1
H9A H -0.3583 0.6231 0.0712 0.117 Uiso 0.43(2) 1 calc PR B 1
H9B H -0.3844 0.5419 0.1395 0.117 Uiso 0.43(2) 1 calc PR B 1
H9C H -0.3314 0.5045 0.0703 0.117 Uiso 0.43(2) 1 calc PR B 1
C10 C -0.1858(16) 0.7467(10) 0.2264(11) 0.076(4) Uani 0.43(2) 1 d PDU B 1
H10A H -0.1774 0.8095 0.1929 0.114 Uiso 0.43(2) 1 calc PR B 1
H10B H -0.1132 0.7696 0.2814 0.114 Uiso 0.43(2) 1 calc PR B 1
H10C H -0.2631 0.7307 0.2384 0.114 Uiso 0.43(2) 1 calc PR B 1
C8' C -0.1887(13) 0.5172(8) 0.2000(10) 0.085(3) Uani 0.57(2) 1 d PDU B 2
H8'A H -0.2562 0.4844 0.2217 0.128 Uiso 0.57(2) 1 calc PR B 2
H8'B H -0.1073 0.5293 0.2458 0.128 Uiso 0.57(2) 1 calc PR B 2
H8'C H -0.2008 0.4637 0.1494 0.128 Uiso 0.57(2) 1 calc PR B 2
C9' C -0.3157(9) 0.6147(13) 0.0936(6) 0.087(3) Uani 0.57(2) 1 d PDU B 2
H9'A H -0.3125 0.6872 0.0718 0.130 Uiso 0.57(2) 1 calc PR B 2
H9'B H -0.3878 0.5878 0.1115 0.130 Uiso 0.57(2) 1 calc PR B 2
H9'C H -0.3244 0.5560 0.0474 0.130 Uiso 0.57(2) 1 calc PR B 2
C10' C -0.1846(12) 0.7191(11) 0.2503(6) 0.067(3) Uani 0.57(2) 1 d PDU B 2
H10D H -0.1760 0.7957 0.2347 0.101 Uiso 0.57(2) 1 calc PR B 2
H10E H -0.1118 0.7253 0.3020 0.101 Uiso 0.57(2) 1 calc PR B 2
H10F H -0.2616 0.6886 0.2625 0.101 Uiso 0.57(2) 1 calc PR B 2
C11 C 0.3790(4) 0.6404(3) 0.5094(2) 0.0323(8) Uani 1 1 d . C .
C12 C 0.2917(3) 0.5142(3) 0.5028(2) 0.0514(10) Uani 1 1 d DU . .
C13 C 0.3194(10) 0.4638(10) 0.5886(5) 0.082(3) Uani 0.562(11) 1 d PDU C 1
H13A H 0.3156 0.5147 0.6342 0.123 Uiso 0.562(11) 1 calc PR C 1
H13B H 0.4034 0.4588 0.6067 0.123 Uiso 0.562(11) 1 calc PR C 1
H13C H 0.2565 0.3865 0.5786 0.123 Uiso 0.562(11) 1 calc PR C 1
C14 C 0.1520(5) 0.5076(8) 0.4672(8) 0.079(3) Uani 0.562(11) 1 d PDU C 1
H14A H 0.1376 0.5531 0.5104 0.119 Uiso 0.562(11) 1 calc PR C 1
H14B H 0.0960 0.4268 0.4557 0.119 Uiso 0.562(11) 1 calc PR C 1
H14C H 0.1348 0.5389 0.4132 0.119 Uiso 0.562(11) 1 calc PR C 1
C15 C 0.3052(10) 0.4336(7) 0.4275(7) 0.061(2) Uani 0.562(11) 1 d PDU C 1
H15A H 0.2519 0.3528 0.4210 0.091 Uiso 0.562(11) 1 calc PR C 1
H15B H 0.3931 0.4392 0.4442 0.091 Uiso 0.562(11) 1 calc PR C 1
H15C H 0.2788 0.4604 0.3721 0.091 Uiso 0.562(11) 1 calc PR C 1
C13' C 0.3670(10) 0.4564(11) 0.5715(7) 0.059(3) Uani 0.438(11) 1 d PDU C 2
H13D H 0.3807 0.4917 0.6300 0.089 Uiso 0.438(11) 1 calc PR C 2
H13E H 0.4483 0.4681 0.5663 0.089 Uiso 0.438(11) 1 calc PR C 2
H13F H 0.3192 0.3733 0.5611 0.089 Uiso 0.438(11) 1 calc PR C 2
C14' C 0.1843(10) 0.5307(10) 0.5288(9) 0.079(3) Uani 0.438(11) 1 d PDU C 2
H14D H 0.2210 0.5877 0.5826 0.119 Uiso 0.438(11) 1 calc PR C 2
H14E H 0.1335 0.4566 0.5377 0.119 Uiso 0.438(11) 1 calc PR C 2
H14F H 0.1309 0.5581 0.4822 0.119 Uiso 0.438(11) 1 calc PR C 2
C15' C 0.2341(13) 0.4375(11) 0.4106(5) 0.076(3) Uani 0.438(11) 1 d PDU C 2
H15D H 0.1465 0.4319 0.3821 0.114 Uiso 0.438(11) 1 calc PR C 2
H15E H 0.2371 0.3599 0.4160 0.114 Uiso 0.438(11) 1 calc PR C 2
H15F H 0.2824 0.4725 0.3756 0.114 Uiso 0.438(11) 1 calc PR C 2
C16 C 0.8591(4) 0.9228(3) 0.7712(3) 0.0398(9) Uani 1 1 d . C .
C17 C 0.9669(4) 0.8831(3) 0.8199(3) 0.0708(14) Uani 1 1 d DU . .
C18 C 1.0122(9) 0.8230(9) 0.7585(5) 0.092(3) Uani 0.611(11) 1 d PDU D 1
H18A H 1.0508 0.8797 0.7279 0.137 Uiso 0.611(11) 1 calc PR D 1
H18B H 0.9402 0.7601 0.7160 0.137 Uiso 0.611(11) 1 calc PR D 1
H18C H 1.0741 0.7914 0.7930 0.137 Uiso 0.611(11) 1 calc PR D 1
C19 C 0.9062(8) 0.7927(8) 0.8692(7) 0.096(3) Uani 0.611(11) 1 d PDU D 1
H19A H 0.8748 0.8297 0.9061 0.144 Uiso 0.611(11) 1 calc PR D 1
H19B H 0.9694 0.7639 0.9055 0.144 Uiso 0.611(11) 1 calc PR D 1
H19C H 0.8362 0.7280 0.8270 0.144 Uiso 0.611(11) 1 calc PR D 1
C20 C 1.0812(7) 0.9841(6) 0.8871(6) 0.081(3) Uani 0.611(11) 1 d PDU D 1
H20A H 1.1195 1.0406 0.8562 0.122 Uiso 0.611(11) 1 calc PR D 1
H20B H 1.1435 0.9532 0.9219 0.122 Uiso 0.611(11) 1 calc PR D 1
H20C H 1.0525 1.0220 0.9254 0.122 Uiso 0.611(11) 1 calc PR D 1
C18' C 1.0405(13) 0.9057(15) 0.7574(8) 0.096(3) Uani 0.389(11) 1 d PDU D 2
H18D H 1.0599 0.9864 0.7492 0.144 Uiso 0.389(11) 1 calc PR D 2
H18E H 0.9888 0.8542 0.7011 0.144 Uiso 0.389(11) 1 calc PR D 2
H18F H 1.1189 0.8906 0.7826 0.144 Uiso 0.389(11) 1 calc PR D 2
C19' C 0.9265(14) 0.7523(5) 0.8273(10) 0.098(4) Uani 0.389(11) 1 d PDU D 2
H19D H 0.9463 0.7098 0.7857 0.147 Uiso 0.389(11) 1 calc PR D 2
H19E H 0.8358 0.7210 0.8144 0.147 Uiso 0.389(11) 1 calc PR D 2
H19F H 0.9720 0.7440 0.8864 0.147 Uiso 0.389(11) 1 calc PR D 2
C20' C 1.0526(12) 0.9585(11) 0.9117(5) 0.073(4) Uani 0.389(11) 1 d PDU D 2
H20D H 1.1109 1.0303 0.9055 0.110 Uiso 0.389(11) 1 calc PR D 2
H20E H 1.1004 0.9154 0.9468 0.110 Uiso 0.389(11) 1 calc PR D 2
H20F H 1.0003 0.9770 0.9405 0.110 Uiso 0.389(11) 1 calc PR D 2
C21 C 0.2640(4) 1.0663(3) 0.5066(2) 0.0312(8) Uani 1 1 d . . .
H21A H 0.1973 1.0848 0.4622 0.037 Uiso 1 1 calc R . .
H21B H 0.2672 1.0956 0.5643 0.037 Uiso 1 1 calc R . .
C22 C 0.3266(3) 0.8945(3) 0.5606(2) 0.0300(8) Uani 1 1 d . C .
H22A H 0.3434 0.9308 0.6203 0.036 Uiso 1 1 calc R . .
H22B H 0.2930 0.8095 0.5566 0.036 Uiso 1 1 calc R . .
C23 C 0.1929(3) 0.8750(3) 0.4002(2) 0.0311(8) Uani 1 1 d . A .
H23A H 0.1595 0.7899 0.3952 0.037 Uiso 1 1 calc R . .
H23B H 0.1249 0.8975 0.3609 0.037 Uiso 1 1 calc R . .
C24 C 0.2246(3) 0.9313(3) 0.4951(2) 0.0273(8) Uani 1 1 d . . .
C25 C 0.1018(4) 0.8841(4) 0.5145(3) 0.0428(10) Uani 1 1 d . . .
H25A H 0.0747 0.7996 0.5080 0.064 Uiso 1 1 calc R . .
H25B H 0.0356 0.9056 0.4737 0.064 Uiso 1 1 calc R . .
H25C H 0.1181 0.9175 0.5741 0.064 Uiso 1 1 calc R . .
C26 C 0.4700(4) 0.7274(5) 0.1988(3) 0.0577(13) Uani 1 1 d . . .
H26A H 0.5061 0.7987 0.1780 0.069 Uiso 1 1 calc R . .
H26B H 0.5061 0.6702 0.1854 0.069 Uiso 1 1 calc R . .
C27 C 0.5068(5) 0.7555(4) 0.2986(3) 0.0534(12) Uani 1 1 d . A .
H27A H 0.4760 0.6837 0.3206 0.064 Uiso 1 1 calc R . .
H27B H 0.5995 0.7890 0.3278 0.064 Uiso 1 1 calc R . .
C28 C 0.2725(5) 0.5578(4) 0.1685(3) 0.0532(13) Uani 1 1 d . . .
H28A H 0.2402 0.5012 0.1140 0.064 Uiso 1 1 calc R . .
H28B H 0.3388 0.5384 0.2124 0.064 Uiso 1 1 calc R . .
C29 C 0.1659(5) 0.5478(3) 0.2005(3) 0.0493(12) Uani 1 1 d . A .
H29A H 0.0907 0.5458 0.1512 0.059 Uiso 1 1 calc R . .
H29B H 0.1442 0.4741 0.2223 0.059 Uiso 1 1 calc R . .
C30 C 0.2986(4) 0.6836(4) 0.0567(2) 0.0458(11) Uani 1 1 d . . .
H30A H 0.3237 0.6261 0.0302 0.055 Uiso 1 1 calc R . .
H30B H 0.3464 0.7613 0.0495 0.055 Uiso 1 1 calc R . .
C31 C 0.1563(4) 0.6572(4) 0.0095(2) 0.0427(10) Uani 1 1 d . A .
H31A H 0.1383 0.6695 -0.0513 0.051 Uiso 1 1 calc R . .
H31B H 0.1084 0.5755 0.0086 0.051 Uiso 1 1 calc R . .
O1 O 0.4237(3) 1.0603(2) 0.26014(16) 0.0392(6) Uani 1 1 d . . .
O2 O 0.3681(3) 0.9540(2) 0.13081(19) 0.0559(9) Uani 1 1 d . . .
O3 O 0.0218(3) 0.7511(2) 0.19221(18) 0.0420(7) Uani 1 1 d . . .
O4 O -0.1021(3) 0.6401(3) 0.0606(2) 0.0630(9) Uani 1 1 d . . .
O5 O 0.3589(2) 0.68769(19) 0.44117(16) 0.0340(6) Uani 1 1 d . . .
O6 O 0.4658(3) 0.6916(2) 0.58360(17) 0.0397(7) Uani 1 1 d . . .
O7 O 0.8488(3) 1.0113(2) 0.8071(2) 0.0528(8) Uani 1 1 d . . .
O8 O 0.7790(3) 0.8602(3) 0.69752(18) 0.0493(7) Uani 1 1 d . . .
O9 O 0.3830(2) 1.1287(2) 0.49967(15) 0.0280(5) Uani 1 1 d . . .
O10 O 0.4455(2) 0.92610(18) 0.54675(14) 0.0237(5) Uani 1 1 d . . .
O11 O 0.2973(2) 0.9053(2) 0.36967(15) 0.0262(5) Uani 1 1 d . . .
O12 O 0.4518(2) 0.8372(2) 0.31775(15) 0.0289(5) Uani 1 1 d . . .
O13 O 0.1998(3) 0.6443(2) 0.26977(17) 0.0396(6) Uani 1 1 d . . .
O14 O 0.1192(3) 0.7339(2) 0.05554(16) 0.0384(6) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.043(2) 0.0467(19) 0.0288(17) -0.0057(14) 0.0055(16) 0.0213(16)
Nd1 0.02909(15) 0.02289(12) 0.02006(13) 0.00401(8) 0.00728(10) 0.00932(9)
Mn1 0.0240(3) 0.0232(2) 0.0185(3) 0.00420(19) 0.0054(2) 0.0108(2)
Mn2 0.0347(3) 0.0306(3) 0.0217(3) 0.0058(2) 0.0040(3) 0.0160(2)
C1 0.047(3) 0.042(2) 0.035(2) 0.0068(17) 0.022(2) 0.0085(18)
C2 0.083(3) 0.054(2) 0.060(3) 0.017(2) 0.045(2) 0.001(2)
C3 0.104(7) 0.084(6) 0.074(5) 0.018(5) 0.058(5) -0.007(5)
C4 0.114(6) 0.056(5) 0.080(6) 0.035(4) 0.039(5) 0.016(5)
C5 0.087(5) 0.078(6) 0.085(6) 0.026(5) 0.036(5) -0.013(5)
C3' 0.093(6) 0.074(5) 0.066(4) 0.034(4) 0.043(4) 0.003(5)
C4' 0.116(6) 0.049(4) 0.083(5) 0.015(4) 0.049(5) -0.003(4)
C5' 0.085(5) 0.100(6) 0.096(6) 0.030(5) 0.040(5) 0.007(4)
C6 0.031(2) 0.040(2) 0.047(2) 0.0029(18) 0.014(2) 0.0120(17)
C7 0.044(2) 0.068(3) 0.078(3) -0.013(2) 0.033(2) 0.000(2)
C8 0.075(6) 0.080(6) 0.084(6) 0.007(5) 0.037(5) -0.009(5)
C9 0.045(5) 0.071(6) 0.094(6) -0.021(5) 0.034(4) -0.011(5)
C10 0.055(5) 0.086(5) 0.075(6) -0.023(5) 0.036(5) 0.003(5)
C8' 0.087(6) 0.065(5) 0.085(6) 0.001(4) 0.045(5) -0.012(4)
C9' 0.045(4) 0.093(6) 0.098(5) -0.022(5) 0.028(4) -0.003(4)
C10' 0.053(4) 0.080(5) 0.062(5) -0.010(4) 0.036(4) 0.003(4)
C11 0.042(2) 0.0266(17) 0.031(2) 0.0080(15) 0.0150(19) 0.0129(16)
C12 0.060(2) 0.0330(18) 0.052(2) 0.0157(16) 0.019(2) 0.0052(17)
C13 0.093(6) 0.063(4) 0.065(4) 0.035(4) 0.030(4) -0.009(4)
C14 0.061(4) 0.068(5) 0.100(6) 0.018(4) 0.034(4) 0.006(4)
C15 0.061(5) 0.027(3) 0.075(4) 0.000(3) 0.013(4) 0.005(3)
C13' 0.066(5) 0.045(4) 0.069(5) 0.040(4) 0.038(4) 0.004(4)
C14' 0.062(5) 0.066(5) 0.098(6) 0.021(5) 0.030(4) 0.008(4)
C15' 0.081(6) 0.047(4) 0.067(5) 0.008(4) 0.010(5) -0.001(5)
C16 0.042(2) 0.038(2) 0.038(2) 0.0151(17) 0.007(2) 0.0193(18)
C17 0.069(3) 0.061(3) 0.070(3) -0.001(2) -0.008(2) 0.045(2)
C18 0.075(5) 0.096(5) 0.094(5) -0.014(4) -0.005(4) 0.063(4)
C19 0.105(5) 0.070(5) 0.098(6) 0.035(4) -0.004(4) 0.051(4)
C20 0.066(5) 0.075(5) 0.075(5) -0.006(4) -0.008(4) 0.031(4)
C18' 0.082(6) 0.097(6) 0.096(6) -0.003(6) 0.001(5) 0.055(5)
C19' 0.103(6) 0.062(5) 0.097(7) 0.009(5) -0.021(5) 0.052(5)
C20' 0.061(6) 0.071(5) 0.066(5) 0.006(5) -0.010(5) 0.032(5)
C21 0.027(2) 0.0367(19) 0.0320(19) 0.0042(15) 0.0091(17) 0.0163(16)
C22 0.033(2) 0.0328(18) 0.0258(18) 0.0080(14) 0.0139(17) 0.0110(15)
C23 0.024(2) 0.0375(19) 0.0283(19) 0.0018(15) 0.0065(16) 0.0101(15)
C24 0.0204(19) 0.0376(18) 0.0250(18) 0.0026(14) 0.0099(15) 0.0106(14)
C25 0.032(2) 0.052(2) 0.045(2) 0.0060(18) 0.020(2) 0.0104(18)
C26 0.044(3) 0.089(3) 0.041(2) -0.020(2) 0.010(2) 0.036(3)
C27 0.047(3) 0.074(3) 0.040(2) -0.011(2) 0.003(2) 0.040(2)
C28 0.078(4) 0.040(2) 0.038(2) 0.0000(18) 0.007(2) 0.034(2)
C29 0.064(3) 0.0279(19) 0.035(2) -0.0009(16) 0.004(2) 0.0054(19)
C30 0.054(3) 0.057(3) 0.026(2) -0.0066(17) 0.016(2) 0.020(2)
C31 0.048(3) 0.053(2) 0.0228(19) -0.0016(16) 0.0072(19) 0.020(2)
O1 0.0460(17) 0.0453(15) 0.0290(14) 0.0101(11) 0.0175(13) 0.0152(13)
O2 0.074(2) 0.0411(16) 0.0425(17) 0.0001(13) 0.0318(17) -0.0022(15)
O3 0.0333(16) 0.0483(16) 0.0390(16) 0.0036(12) 0.0122(13) 0.0092(13)
O4 0.0442(19) 0.082(2) 0.0464(19) -0.0143(16) 0.0154(16) 0.0069(16)
O5 0.0393(16) 0.0234(12) 0.0304(14) 0.0060(10) 0.0051(12) 0.0079(11)
O6 0.0528(18) 0.0292(13) 0.0309(15) 0.0096(11) 0.0086(14) 0.0132(12)
O7 0.0516(19) 0.0361(15) 0.061(2) 0.0043(13) 0.0008(16) 0.0248(13)
O8 0.0486(18) 0.0616(18) 0.0336(16) 0.0063(14) -0.0011(15) 0.0320(15)
O9 0.0269(14) 0.0304(12) 0.0261(13) 0.0052(10) 0.0053(11) 0.0143(10)
O10 0.0270(13) 0.0250(11) 0.0207(12) 0.0066(9) 0.0089(10) 0.0110(10)
O11 0.0258(13) 0.0333(12) 0.0217(12) 0.0062(9) 0.0077(11) 0.0144(10)
O12 0.0310(14) 0.0322(12) 0.0241(12) 0.0005(10) 0.0084(11) 0.0149(10)
O13 0.0492(18) 0.0270(12) 0.0360(14) 0.0103(11) 0.0111(13) 0.0089(11)
O14 0.0388(16) 0.0449(15) 0.0274(14) 0.0002(11) 0.0084(13) 0.0148(12)

_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
N1 C26 1.470(6) . ?
N1 C30 1.469(5) . ?
N1 C28 1.502(6) . ?
N1 Nd1 2.718(3) . ?
Nd1 O7 2.391(3) 2_676 ?
Nd1 O3 2.411(3) . ?
Nd1 O11 2.444(2) . ?
Nd1 O2 2.457(3) . ?
Nd1 O12 2.481(2) . ?
Nd1 O14 2.496(2) . ?
Nd1 O13 2.553(2) . ?
Nd1 O1 2.713(3) . ?
Nd1 C1 2.962(4) . ?
Nd1 Mn1 3.5112(6) . ?
Mn1 O12 1.900(2) . ?
Mn1 O9 1.905(2) 2_676 ?
Mn1 O11 1.933(2) . ?
Mn1 O10 1.953(2) . ?
Mn1 O10 2.249(2) 2_676 ?
Mn1 O5 2.254(2) . ?
Mn1 Mn2 3.0909(7) . ?
Mn1 Mn1 3.2243(9) 2_676 ?
Mn2 O8 2.063(3) . ?
Mn2 O1 2.127(2) 2_676 ?
Mn2 O6 2.130(3) . ?
Mn2 O9 2.140(2) 2_676 ?
Mn2 O10 2.218(2) . ?
C1 O2 1.255(5) . ?
C1 O1 1.263(4) . ?
C1 C2 1.510(5) . ?
C2 C4' 1.5292(11) . ?
C2 C3 1.5292(11) . ?
C2 C3' 1.5304(11) . ?
C2 C5 1.5302(11) . ?
C2 C5' 1.5301(11) . ?
C2 C4 1.5302(11) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C3' H3'A 0.9600 . ?
C3' H3'B 0.9600 . ?
C3' H3'C 0.9600 . ?
C4' H4'A 0.9600 . ?
C4' H4'B 0.9600 . ?
C4' H4'C 0.9600 . ?
C5' H5'A 0.9600 . ?
C5' H5'B 0.9600 . ?
C5' H5'C 0.9600 . ?
C6 O3 1.252(5) . ?
C6 O4 1.260(5) . ?
C6 C7 1.517(5) . ?
C7 C10 1.5299(11) . ?
C7 C10' 1.5297(11) . ?
C7 C8' 1.5301(11) . ?
C7 C9 1.5299(11) . ?
C7 C9' 1.5302(11) . ?
C7 C8 1.5304(11) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C8' H8'A 0.9600 . ?
C8' H8'B 0.9600 . ?
C8' H8'C 0.9600 . ?
C9' H9'A 0.9600 . ?
C9' H9'B 0.9600 . ?
C9' H9'C 0.9600 . ?
C10' H10D 0.9600 . ?
C10' H10E 0.9600 . ?
C10' H10F 0.9600 . ?
C11 O6 1.257(5) . ?
C11 O5 1.263(4) . ?
C11 C12 1.527(5) . ?
C12 C13 1.5291(11) . ?
C12 C14 1.5300(11) . ?
C12 C15' 1.5293(11) . ?
C12 C13' 1.5305(11) . ?
C12 C14' 1.5301(11) . ?
C12 C15 1.605(8) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C13' H13D 0.9600 . ?
C13' H13E 0.9600 . ?
C13' H13F 0.9600 . ?
C14' H14D 0.9600 . ?
C14' H14E 0.9600 . ?
C14' H14F 0.9600 . ?
C15' H15D 0.9600 . ?
C15' H15E 0.9600 . ?
C15' H15F 0.9600 . ?
C16 O7 1.251(5) . ?
C16 O8 1.263(5) . ?
C16 C17 1.495(5) . ?
C17 C19' 1.5293(11) . ?
C17 C18 1.5297(11) . ?
C17 C20 1.5298(11) . ?
C17 C20' 1.5298(11) . ?
C17 C18' 1.5303(11) . ?
C17 C19 1.5318(11) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C18' H18D 0.9600 . ?
C18' H18E 0.9600 . ?
C18' H18F 0.9600 . ?
C19' H19D 0.9600 . ?
C19' H19E 0.9600 . ?
C19' H19F 0.9600 . ?
C20' H20D 0.9600 . ?
C20' H20E 0.9600 . ?
C20' H20F 0.9600 . ?
C21 O9 1.417(4) . ?
C21 C24 1.535(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 O10 1.434(4) . ?
C22 C24 1.523(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 O11 1.432(4) . ?
C23 C24 1.523(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.529(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.520(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 O12 1.417(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.491(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 O13 1.434(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.514(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 O14 1.421(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
O1 Mn2 2.127(2) 2_676 ?
O7 Nd1 2.391(3) 2_676 ?
O9 Mn1 1.905(2) 2_676 ?
O9 Mn2 2.140(2) 2_676 ?
O10 Mn1 2.249(2) 2_676 ?

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
C26 N1 C30 109.7(3) . . ?
C26 N1 C28 111.2(4) . . ?
C30 N1 C28 112.6(3) . . ?
C26 N1 Nd1 104.8(2) . . ?
C30 N1 Nd1 105.2(2) . . ?
C28 N1 Nd1 112.9(2) . . ?
O7 Nd1 O3 71.35(10) 2_676 . ?
O7 Nd1 O11 83.49(9) 2_676 . ?
O3 Nd1 O11 89.55(8) . . ?
O7 Nd1 O2 82.12(12) 2_676 . ?
O3 Nd1 O2 136.73(11) . . ?
O11 Nd1 O2 121.30(9) . . ?
O7 Nd1 O12 132.09(9) 2_676 . ?
O3 Nd1 O12 135.97(9) . . ?
O11 Nd1 O12 63.06(8) . . ?
O2 Nd1 O12 87.08(10) . . ?
O7 Nd1 O14 93.12(10) 2_676 . ?
O3 Nd1 O14 70.95(9) . . ?
O11 Nd1 O14 160.20(9) . . ?
O2 Nd1 O14 77.24(9) . . ?
O12 Nd1 O14 129.60(8) . . ?
O7 Nd1 O13 135.45(10) 2_676 . ?
O3 Nd1 O13 68.49(10) . . ?
O11 Nd1 O13 77.77(8) . . ?
O2 Nd1 O13 141.78(10) . . ?
O12 Nd1 O13 72.21(9) . . ?
O14 Nd1 O13 91.44(9) . . ?
O7 Nd1 O1 67.46(9) 2_676 . ?
O3 Nd1 O1 136.39(9) . . ?
O11 Nd1 O1 72.38(8) . . ?
O2 Nd1 O1 49.56(8) . . ?
O12 Nd1 O1 70.13(8) . . ?
O14 Nd1 O1 124.26(8) . . ?
O13 Nd1 O1 139.50(8) . . ?
O7 Nd1 N1 152.28(11) 2_676 . ?
O3 Nd1 N1 111.43(10) . . ?
O11 Nd1 N1 123.47(9) . . ?
O2 Nd1 N1 78.07(11) . . ?
O12 Nd1 N1 66.20(9) . . ?
O14 Nd1 N1 63.78(9) . . ?
O13 Nd1 N1 64.34(10) . . ?
O1 Nd1 N1 111.63(9) . . ?
O7 Nd1 C1 70.85(12) 2_676 . ?
O3 Nd1 C1 140.38(11) . . ?
O11 Nd1 C1 97.59(9) . . ?
O2 Nd1 C1 24.60(10) . . ?
O12 Nd1 C1 80.23(10) . . ?
O14 Nd1 C1 99.70(10) . . ?
O13 Nd1 C1 151.11(11) . . ?
O1 Nd1 C1 25.24(9) . . ?
N1 Nd1 C1 96.86(11) . . ?
O7 Nd1 Mn1 111.11(7) 2_676 . ?
O3 Nd1 Mn1 112.91(7) . . ?
O11 Nd1 Mn1 31.94(6) . . ?
O2 Nd1 Mn1 108.25(8) . . ?
O12 Nd1 Mn1 31.37(5) . . ?
O14 Nd1 Mn1 155.56(6) . . ?
O13 Nd1 Mn1 69.32(6) . . ?
O1 Nd1 Mn1 70.84(5) . . ?
N1 Nd1 Mn1 93.51(7) . . ?
C1 Nd1 Mn1 91.53(8) . . ?
O12 Mn1 O9 98.20(11) . 2_676 ?
O12 Mn1 O11 84.44(10) . . ?
O9 Mn1 O11 172.75(10) 2_676 . ?
O12 Mn1 O10 175.17(10) . . ?
O9 Mn1 O10 86.14(10) 2_676 . ?
O11 Mn1 O10 91.00(10) . . ?
O12 Mn1 O10 98.09(9) . 2_676 ?
O9 Mn1 O10 86.34(9) 2_676 2_676 ?
O11 Mn1 O10 86.60(9) . 2_676 ?
O10 Mn1 O10 79.99(9) . 2_676 ?
O12 Mn1 O5 93.04(10) . . ?
O9 Mn1 O5 89.99(10) 2_676 . ?
O11 Mn1 O5 96.63(10) . . ?
O10 Mn1 O5 89.07(9) . . ?
O10 Mn1 O5 168.66(9) 2_676 . ?
O12 Mn1 Mn2 139.16(8) . . ?
O9 Mn1 Mn2 43.07(7) 2_676 . ?
O11 Mn1 Mn2 135.73(7) . . ?
O10 Mn1 Mn2 45.59(7) . . ?
O10 Mn1 Mn2 92.43(6) 2_676 . ?
O5 Mn1 Mn2 77.65(6) . . ?
O12 Mn1 Mn1 134.56(8) . 2_676 ?
O9 Mn1 Mn1 85.10(7) 2_676 2_676 ?
O11 Mn1 Mn1 88.24(7) . 2_676 ?
O10 Mn1 Mn1 43.38(6) . 2_676 ?
O10 Mn1 Mn1 36.61(5) 2_676 2_676 ?
O5 Mn1 Mn1 132.37(7) . 2_676 ?
Mn2 Mn1 Mn1 66.779(19) . 2_676 ?
O12 Mn1 Nd1 42.84(8) . . ?
O9 Mn1 Nd1 141.04(7) 2_676 . ?
O11 Mn1 Nd1 41.98(7) . . ?
O10 Mn1 Nd1 132.78(7) . . ?
O10 Mn1 Nd1 97.48(6) 2_676 . ?
O5 Mn1 Nd1 92.12(6) . . ?
Mn2 Mn1 Nd1 169.43(2) . . ?
Mn1 Mn1 Nd1 120.14(2) 2_676 . ?
O8 Mn2 O1 95.59(11) . 2_676 ?
O8 Mn2 O6 108.20(12) . . ?
O1 Mn2 O6 106.62(10) 2_676 . ?
O8 Mn2 O9 97.99(11) . 2_676 ?
O1 Mn2 O9 153.15(10) 2_676 2_676 ?
O6 Mn2 O9 90.97(10) . 2_676 ?
O8 Mn2 O10 163.01(11) . . ?
O1 Mn2 O10 86.12(10) 2_676 . ?
O6 Mn2 O10 87.35(10) . . ?
O9 Mn2 O10 74.35(9) 2_676 . ?
O8 Mn2 Mn1 135.41(9) . . ?
O1 Mn2 Mn1 125.01(8) 2_676 . ?
O6 Mn2 Mn1 79.50(7) . . ?
O9 Mn2 Mn1 37.43(6) 2_676 . ?
O10 Mn2 Mn1 38.97(6) . . ?
O2 C1 O1 119.9(4) . . ?
O2 C1 C2 120.3(3) . . ?
O1 C1 C2 119.9(3) . . ?
O2 C1 Nd1 54.58(19) . . ?
O1 C1 Nd1 66.3(2) . . ?
C2 C1 Nd1 168.4(3) . . ?
C1 C2 C4' 112.7(4) . . ?
C1 C2 C3 115.0(5) . . ?
C4' C2 C3 127.4(6) . . ?
C1 C2 C3' 107.9(4) . . ?
C4' C2 C3' 109.58(10) . . ?
C3 C2 C3' 34.2(4) . . ?
C1 C2 C5 107.7(5) . . ?
C4' C2 C5 74.6(5) . . ?
C3 C2 C5 109.62(11) . . ?
C3' C2 C5 138.7(5) . . ?
C1 C2 C5' 107.4(4) . . ?
C4' C2 C5' 109.63(10) . . ?
C3 C2 C5' 75.6(4) . . ?
C3' C2 C5' 109.51(10) . . ?
C5 C2 C5' 38.6(4) . . ?
C1 C2 C4 105.3(5) . . ?
C4' C2 C4 35.2(5) . . ?
C3 C2 C4 109.61(10) . . ?
C3' C2 C4 80.4(5) . . ?
C5 C2 C4 109.54(10) . . ?
C5' C2 C4 140.5(5) . . ?
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 . . ?
C2 C3' H3'A 109.5 . . ?
C2 C3' H3'B 109.5 . . ?
H3'A C3' H3'B 109.5 . . ?
C2 C3' H3'C 109.5 . . ?
H3'A C3' H3'C 109.5 . . ?
H3'B C3' H3'C 109.5 . . ?
C2 C4' H4'A 109.5 . . ?
C2 C4' H4'B 109.5 . . ?
H4'A C4' H4'B 109.5 . . ?
C2 C4' H4'C 109.5 . . ?
H4'A C4' H4'C 109.5 . . ?
H4'B C4' H4'C 109.5 . . ?
C2 C5' H5'A 109.5 . . ?
C2 C5' H5'B 109.5 . . ?
H5'A C5' H5'B 109.5 . . ?
C2 C5' H5'C 109.5 . . ?
H5'A C5' H5'C 109.5 . . ?
H5'B C5' H5'C 109.5 . . ?
O3 C6 O4 123.0(4) . . ?
O3 C6 C7 117.7(3) . . ?
O4 C6 C7 119.1(3) . . ?
C6 C7 C10 103.7(7) . . ?
C6 C7 C10' 115.1(6) . . ?
C10 C7 C10' 19.8(8) . . ?
C6 C7 C8' 106.3(5) . . ?
C10 C7 C8' 130.4(8) . . ?
C10' C7 C8' 110.6(7) . . ?
C6 C7 C9 119.7(7) . . ?
C10 C7 C9 109.60(11) . . ?
C10' C7 C9 112.9(10) . . ?
C8' C7 C9 88.3(5) . . ?
C6 C7 C9' 105.4(7) . . ?
C10 C7 C9' 99.1(8) . . ?
C10' C7 C9' 109.60(11) . . ?
C8' C7 C9' 109.55(9) . . ?
C9 C7 C9' 22.3(5) . . ?
C6 C7 C8 104.3(6) . . ?
C10 C7 C8 109.56(11) . . ?
C10' C7 C8 90.5(7) . . ?
C8' C7 C8 24.5(5) . . ?
C9 C7 C8 109.54(11) . . ?
C9' C7 C8 131.8(5) . . ?
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 . . ?
C7 C8' H8'A 109.5 . . ?
C7 C8' H8'B 109.5 . . ?
H8'A C8' H8'B 109.5 . . ?
C7 C8' H8'C 109.5 . . ?
H8'A C8' H8'C 109.5 . . ?
H8'B C8' H8'C 109.5 . . ?
C7 C9' H9'A 109.5 . . ?
C7 C9' H9'B 109.5 . . ?
H9'A C9' H9'B 109.5 . . ?
C7 C9' H9'C 109.5 . . ?
H9'A C9' H9'C 109.5 . . ?
H9'B C9' H9'C 109.5 . . ?
C7 C10' H10D 109.5 . . ?
C7 C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C7 C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
O6 C11 O5 124.0(3) . . ?
O6 C11 C12 117.3(3) . . ?
O5 C11 C12 118.7(3) . . ?
C11 C12 C13 115.8(5) . . ?
C11 C12 C14 108.9(4) . . ?
C13 C12 C14 109.65(11) . . ?
C11 C12 C15' 114.8(6) . . ?
C13 C12 C15' 123.1(8) . . ?
C14 C12 C15' 75.9(5) . . ?
C11 C12 C13' 108.5(5) . . ?
C13 C12 C13' 27.7(5) . . ?
C14 C12 C13' 134.1(5) . . ?
C15' C12 C13' 110.5(8) . . ?
C11 C12 C14' 103.7(5) . . ?
C13 C12 C14' 81.9(5) . . ?
C14 C12 C14' 35.5(4) . . ?
C15' C12 C14' 109.61(9) . . ?
C13' C12 C14' 109.52(11) . . ?
C11 C12 C15 106.4(4) . . ?
C13 C12 C15 109.8(6) . . ?
C14 C12 C15 105.7(4) . . ?
C15' C12 C15 29.9(5) . . ?
C13' C12 C15 88.0(6) . . ?
C14' C12 C15 137.9(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 . . ?
C12 C13' H13D 109.5 . . ?
C12 C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C12 C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C12 C14' H14D 109.5 . . ?
C12 C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C12 C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C12 C15' H15D 109.5 . . ?
C12 C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C12 C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
O7 C16 O8 123.6(4) . . ?
O7 C16 C17 119.0(4) . . ?
O8 C16 C17 117.3(4) . . ?
C16 C17 C19' 114.9(6) . . ?
C16 C17 C18 113.3(4) . . ?
C19' C17 C18 73.3(5) . . ?
C16 C17 C20 112.2(5) . . ?
C19' C17 C20 126.4(7) . . ?
C18 C17 C20 109.63(11) . . ?
C16 C17 C20' 113.6(6) . . ?
C19' C17 C20' 109.63(11) . . ?
C18 C17 C20' 125.3(8) . . ?
C20 C17 C20' 24.1(5) . . ?
C16 C17 C18' 99.0(6) . . ?
C19' C17 C18' 109.57(11) . . ?
C18 C17 C18' 36.4(5) . . ?
C20 C17 C18' 86.5(6) . . ?
C20' C17 C18' 109.57(11) . . ?
C16 C17 C19 102.5(4) . . ?
C19' C17 C19 36.3(5) . . ?
C18 C17 C19 109.43(10) . . ?
C20 C17 C19 109.47(10) . . ?
C20' C17 C19 86.1(5) . . ?
C18' C17 C19 145.4(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 . . ?
C17 C18' H18D 109.5 . . ?
C17 C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C17 C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C17 C19' H19D 109.5 . . ?
C17 C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C17 C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C17 C20' H20D 109.5 . . ?
C17 C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C17 C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
O9 C21 C24 116.4(3) . . ?
O9 C21 H21A 108.2 . . ?
C24 C21 H21A 108.2 . . ?
O9 C21 H21B 108.2 . . ?
C24 C21 H21B 108.2 . . ?
H21A C21 H21B 107.3 . . ?
O10 C22 C24 114.3(3) . . ?
O10 C22 H22A 108.7 . . ?
C24 C22 H22A 108.7 . . ?
O10 C22 H22B 108.7 . . ?
C24 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
O11 C23 C24 115.8(3) . . ?
O11 C23 H23A 108.3 . . ?
C24 C23 H23A 108.3 . . ?
O11 C23 H23B 108.3 . . ?
C24 C23 H23B 108.3 . . ?
H23A C23 H23B 107.4 . . ?
C23 C24 C25 107.0(3) . . ?
C23 C24 C22 110.9(3) . . ?
C25 C24 C22 107.9(3) . . ?
C23 C24 C21 111.9(3) . . ?
C25 C24 C21 107.5(3) . . ?
C22 C24 C21 111.6(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 C27 111.7(4) . . ?
N1 C26 H26A 109.3 . . ?
C27 C26 H26A 109.3 . . ?
N1 C26 H26B 109.3 . . ?
C27 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?
O12 C27 C26 109.1(4) . . ?
O12 C27 H27A 109.9 . . ?
C26 C27 H27A 109.9 . . ?
O12 C27 H27B 109.9 . . ?
C26 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
C29 C28 N1 112.2(3) . . ?
C29 C28 H28A 109.2 . . ?
N1 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
N1 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
O13 C29 C28 111.9(3) . . ?
O13 C29 H29A 109.2 . . ?
C28 C29 H29A 109.2 . . ?
O13 C29 H29B 109.2 . . ?
C28 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
N1 C30 C31 110.8(3) . . ?
N1 C30 H30A 109.5 . . ?
C31 C30 H30A 109.5 . . ?
N1 C30 H30B 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
O14 C31 C30 108.4(3) . . ?
O14 C31 H31A 110.0 . . ?
C30 C31 H31A 110.0 . . ?
O14 C31 H31B 110.0 . . ?
C30 C31 H31B 110.0 . . ?
H31A C31 H31B 108.4 . . ?
C1 O1 Mn2 156.2(3) . 2_676 ?
C1 O1 Nd1 88.4(2) . . ?
Mn2 O1 Nd1 102.85(10) 2_676 . ?
C1 O2 Nd1 100.8(2) . . ?
C6 O3 Nd1 142.5(3) . . ?
C11 O5 Mn1 127.3(2) . . ?
C11 O6 Mn2 131.3(2) . . ?
C16 O7 Nd1 146.9(3) . 2_676 ?
C16 O8 Mn2 126.9(3) . . ?
C21 O9 Mn1 126.9(2) . 2_676 ?
C21 O9 Mn2 120.4(2) . 2_676 ?
Mn1 O9 Mn2 99.50(10) 2_676 2_676 ?
C22 O10 Mn1 122.03(19) . . ?
C22 O10 Mn2 120.08(18) . . ?
Mn1 O10 Mn2 95.43(9) . . ?
C22 O10 Mn1 113.28(18) . 2_676 ?
Mn1 O10 Mn1 100.01(9) . 2_676 ?
Mn2 O10 Mn1 102.24(9) . 2_676 ?
C23 O11 Mn1 120.8(2) . . ?
C23 O11 Nd1 116.83(19) . . ?
Mn1 O11 Nd1 106.08(10) . . ?
C27 O12 Mn1 122.4(2) . . ?
C27 O12 Nd1 121.2(2) . . ?
Mn1 O12 Nd1 105.79(10) . . ?
C29 O13 Nd1 110.2(2) . . ?
C31 O14 Nd1 124.3(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C26 N1 Nd1 O7 111.7(3) . . . 2_676 ?
C30 N1 Nd1 O7 -3.9(4) . . . 2_676 ?
C28 N1 Nd1 O7 -127.1(3) . . . 2_676 ?
C26 N1 Nd1 O3 -157.8(3) . . . . ?
C30 N1 Nd1 O3 86.6(3) . . . . ?
C28 N1 Nd1 O3 -36.6(3) . . . . ?
C26 N1 Nd1 O11 -53.3(3) . . . . ?
C30 N1 Nd1 O11 -169.0(2) . . . . ?
C28 N1 Nd1 O11 67.8(3) . . . . ?
C26 N1 Nd1 O2 66.5(3) . . . . ?
C30 N1 Nd1 O2 -49.2(3) . . . . ?
C28 N1 Nd1 O2 -172.4(3) . . . . ?
C26 N1 Nd1 O12 -25.6(3) . . . . ?
C30 N1 Nd1 O12 -141.3(3) . . . . ?
C28 N1 Nd1 O12 95.5(3) . . . . ?
C26 N1 Nd1 O14 148.0(3) . . . . ?
C30 N1 Nd1 O14 32.3(2) . . . . ?
C28 N1 Nd1 O14 -90.9(3) . . . . ?
C26 N1 Nd1 O13 -106.5(3) . . . . ?
C30 N1 Nd1 O13 137.8(3) . . . . ?
C28 N1 Nd1 O13 14.7(2) . . . . ?
C26 N1 Nd1 O1 29.3(3) . . . . ?
C30 N1 Nd1 O1 -86.4(3) . . . . ?
C28 N1 Nd1 O1 150.5(2) . . . . ?
C26 N1 Nd1 C1 50.5(3) . . . . ?
C30 N1 Nd1 C1 -65.2(3) . . . . ?
C28 N1 Nd1 C1 171.7(3) . . . . ?
C26 N1 Nd1 Mn1 -41.5(3) . . . . ?
C30 N1 Nd1 Mn1 -157.1(2) . . . . ?
C28 N1 Nd1 Mn1 79.7(3) . . . . ?
O7 Nd1 Mn1 O12 -138.34(13) 2_676 . . . ?
O3 Nd1 Mn1 O12 143.72(13) . . . . ?
O11 Nd1 Mn1 O12 -170.24(15) . . . . ?
O2 Nd1 Mn1 O12 -49.91(13) . . . . ?
O14 Nd1 Mn1 O12 49.49(19) . . . . ?
O13 Nd1 Mn1 O12 89.53(13) . . . . ?
O1 Nd1 Mn1 O12 -83.03(12) . . . . ?
N1 Nd1 Mn1 O12 28.67(13) . . . . ?
C1 Nd1 Mn1 O12 -68.30(13) . . . . ?
O7 Nd1 Mn1 O9 -137.92(14) 2_676 . . 2_676 ?
O3 Nd1 Mn1 O9 144.13(13) . . . 2_676 ?
O11 Nd1 Mn1 O9 -169.83(16) . . . 2_676 ?
O2 Nd1 Mn1 O9 -49.50(14) . . . 2_676 ?
O12 Nd1 Mn1 O9 0.41(15) . . . 2_676 ?
O14 Nd1 Mn1 O9 49.91(19) . . . 2_676 ?
O13 Nd1 Mn1 O9 89.95(13) . . . 2_676 ?
O1 Nd1 Mn1 O9 -82.61(13) . . . 2_676 ?
N1 Nd1 Mn1 O9 29.09(14) . . . 2_676 ?
C1 Nd1 Mn1 O9 -67.89(14) . . . 2_676 ?
O7 Nd1 Mn1 O11 31.90(14) 2_676 . . . ?
O3 Nd1 Mn1 O11 -46.04(13) . . . . ?
O2 Nd1 Mn1 O11 120.33(13) . . . . ?
O12 Nd1 Mn1 O11 170.24(15) . . . . ?
O14 Nd1 Mn1 O11 -140.27(19) . . . . ?
O13 Nd1 Mn1 O11 -100.23(13) . . . . ?
O1 Nd1 Mn1 O11 87.22(12) . . . . ?
N1 Nd1 Mn1 O11 -161.09(13) . . . . ?
C1 Nd1 Mn1 O11 101.94(13) . . . . ?
O7 Nd1 Mn1 O10 38.78(12) 2_676 . . . ?
O3 Nd1 Mn1 O10 -39.16(11) . . . . ?
O11 Nd1 Mn1 O10 6.88(13) . . . . ?
O2 Nd1 Mn1 O10 127.20(12) . . . . ?
O12 Nd1 Mn1 O10 177.12(14) . . . . ?
O14 Nd1 Mn1 O10 -133.39(17) . . . . ?
O13 Nd1 Mn1 O10 -93.35(11) . . . . ?
O1 Nd1 Mn1 O10 94.09(11) . . . . ?
N1 Nd1 Mn1 O10 -154.21(12) . . . . ?
C1 Nd1 Mn1 O10 108.82(12) . . . . ?
O7 Nd1 Mn1 O10 -44.49(10) 2_676 . . 2_676 ?
O3 Nd1 Mn1 O10 -122.43(9) . . . 2_676 ?
O11 Nd1 Mn1 O10 -76.39(12) . . . 2_676 ?
O2 Nd1 Mn1 O10 43.94(10) . . . 2_676 ?
O12 Nd1 Mn1 O10 93.85(12) . . . 2_676 ?
O14 Nd1 Mn1 O10 143.34(16) . . . 2_676 ?
O13 Nd1 Mn1 O10 -176.62(9) . . . 2_676 ?
O1 Nd1 Mn1 O10 10.83(8) . . . 2_676 ?
N1 Nd1 Mn1 O10 122.52(10) . . . 2_676 ?
C1 Nd1 Mn1 O10 25.55(10) . . . 2_676 ?
O7 Nd1 Mn1 O5 129.47(11) 2_676 . . . ?
O3 Nd1 Mn1 O5 51.52(10) . . . . ?
O11 Nd1 Mn1 O5 97.57(12) . . . . ?
O2 Nd1 Mn1 O5 -142.11(10) . . . . ?
O12 Nd1 Mn1 O5 -92.19(12) . . . . ?
O14 Nd1 Mn1 O5 -42.70(17) . . . . ?
O13 Nd1 Mn1 O5 -2.66(9) . . . . ?
O1 Nd1 Mn1 O5 -175.22(9) . . . . ?
N1 Nd1 Mn1 O5 -63.52(10) . . . . ?
C1 Nd1 Mn1 O5 -160.49(11) . . . . ?
O7 Nd1 Mn1 Mn2 115.00(13) 2_676 . . . ?
O3 Nd1 Mn1 Mn2 37.06(13) . . . . ?
O11 Nd1 Mn1 Mn2 83.10(15) . . . . ?
O2 Nd1 Mn1 Mn2 -156.58(13) . . . . ?
O12 Nd1 Mn1 Mn2 -106.66(15) . . . . ?
O14 Nd1 Mn1 Mn2 -57.17(19) . . . . ?
O13 Nd1 Mn1 Mn2 -17.13(12) . . . . ?
O1 Nd1 Mn1 Mn2 170.31(12) . . . . ?
N1 Nd1 Mn1 Mn2 -77.99(13) . . . . ?
C1 Nd1 Mn1 Mn2 -174.96(13) . . . . ?
O7 Nd1 Mn1 Mn1 -13.79(9) 2_676 . . 2_676 ?
O3 Nd1 Mn1 Mn1 -91.73(8) . . . 2_676 ?
O11 Nd1 Mn1 Mn1 -45.69(10) . . . 2_676 ?
O2 Nd1 Mn1 Mn1 74.63(8) . . . 2_676 ?
O12 Nd1 Mn1 Mn1 124.55(11) . . . 2_676 ?
O14 Nd1 Mn1 Mn1 174.04(15) . . . 2_676 ?
O13 Nd1 Mn1 Mn1 -145.92(7) . . . 2_676 ?
O1 Nd1 Mn1 Mn1 41.52(6) . . . 2_676 ?
N1 Nd1 Mn1 Mn1 153.22(8) . . . 2_676 ?
C1 Nd1 Mn1 Mn1 56.25(9) . . . 2_676 ?
O12 Mn1 Mn2 O8 22.99(17) . . . . ?
O9 Mn1 Mn2 O8 -0.33(16) 2_676 . . . ?
O11 Mn1 Mn2 O8 -169.97(15) . . . . ?
O10 Mn1 Mn2 O8 -155.79(16) . . . . ?
O10 Mn1 Mn2 O8 -82.35(14) 2_676 . . . ?
O5 Mn1 Mn2 O8 103.19(15) . . . . ?
Mn1 Mn1 Mn2 O8 -109.17(13) 2_676 . . . ?
Nd1 Mn1 Mn2 O8 118.00(16) . . . . ?
O12 Mn1 Mn2 O1 174.61(14) . . . 2_676 ?
O9 Mn1 Mn2 O1 151.29(14) 2_676 . . 2_676 ?
O11 Mn1 Mn2 O1 -18.34(14) . . . 2_676 ?
O10 Mn1 Mn2 O1 -4.17(12) . . . 2_676 ?
O10 Mn1 Mn2 O1 69.28(11) 2_676 . . 2_676 ?
O5 Mn1 Mn2 O1 -105.18(11) . . . 2_676 ?
Mn1 Mn1 Mn2 O1 42.45(9) 2_676 . . 2_676 ?
Nd1 Mn1 Mn2 O1 -90.37(14) . . . 2_676 ?
O12 Mn1 Mn2 O6 -82.36(14) . . . . ?
O9 Mn1 Mn2 O6 -105.68(13) 2_676 . . . ?
O11 Mn1 Mn2 O6 84.69(13) . . . . ?
O10 Mn1 Mn2 O6 98.86(12) . . . . ?
O10 Mn1 Mn2 O6 172.31(10) 2_676 . . . ?
O5 Mn1 Mn2 O6 -2.15(11) . . . . ?
Mn1 Mn1 Mn2 O6 145.48(8) 2_676 . . . ?
Nd1 Mn1 Mn2 O6 12.66(13) . . . . ?
O12 Mn1 Mn2 O9 23.32(15) . . . 2_676 ?
O11 Mn1 Mn2 O9 -169.63(15) . . . 2_676 ?
O10 Mn1 Mn2 O9 -155.46(14) . . . 2_676 ?
O10 Mn1 Mn2 O9 -82.01(12) 2_676 . . 2_676 ?
O5 Mn1 Mn2 O9 103.53(12) . . . 2_676 ?
Mn1 Mn1 Mn2 O9 -108.84(10) 2_676 . . 2_676 ?
Nd1 Mn1 Mn2 O9 118.34(15) . . . 2_676 ?
O12 Mn1 Mn2 O10 178.78(15) . . . . ?
O9 Mn1 Mn2 O10 155.46(14) 2_676 . . . ?
O11 Mn1 Mn2 O10 -14.18(13) . . . . ?
O10 Mn1 Mn2 O10 73.44(12) 2_676 . . . ?
O5 Mn1 Mn2 O10 -101.02(11) . . . . ?
Mn1 Mn1 Mn2 O10 46.62(9) 2_676 . . . ?
Nd1 Mn1 Mn2 O10 -86.21(14) . . . . ?
O7 Nd1 C1 O2 -114.2(3) 2_676 . . . ?
O3 Nd1 C1 O2 -96.0(3) . . . . ?
O11 Nd1 C1 O2 165.5(3) . . . . ?
O12 Nd1 C1 O2 104.6(3) . . . . ?
O14 Nd1 C1 O2 -24.2(3) . . . . ?
O13 Nd1 C1 O2 87.0(3) . . . . ?
O1 Nd1 C1 O2 168.2(5) . . . . ?
N1 Nd1 C1 O2 40.3(3) . . . . ?
Mn1 Nd1 C1 O2 134.0(3) . . . . ?
O7 Nd1 C1 O1 77.6(2) 2_676 . . . ?
O3 Nd1 C1 O1 95.8(3) . . . . ?
O11 Nd1 C1 O1 -2.8(3) . . . . ?
O2 Nd1 C1 O1 -168.2(5) . . . . ?
O12 Nd1 C1 O1 -63.7(2) . . . . ?
O14 Nd1 C1 O1 167.5(2) . . . . ?
O13 Nd1 C1 O1 -81.2(3) . . . . ?
N1 Nd1 C1 O1 -128.0(2) . . . . ?
Mn1 Nd1 C1 O1 -34.3(2) . . . . ?
O7 Nd1 C1 C2 -47.0(14) 2_676 . . . ?
O3 Nd1 C1 C2 -28.8(15) . . . . ?
O11 Nd1 C1 C2 -127.4(14) . . . . ?
O2 Nd1 C1 C2 67.2(13) . . . . ?
O12 Nd1 C1 C2 171.7(14) . . . . ?
O14 Nd1 C1 C2 42.9(14) . . . . ?
O13 Nd1 C1 C2 154.2(13) . . . . ?
O1 Nd1 C1 C2 -124.6(15) . . . . ?
N1 Nd1 C1 C2 107.4(14) . . . . ?
Mn1 Nd1 C1 C2 -158.9(14) . . . . ?
O2 C1 C2 C4' 151.7(6) . . . . ?
O1 C1 C2 C4' -28.4(6) . . . . ?
Nd1 C1 C2 C4' 91.3(14) . . . . ?
O2 C1 C2 C3 -5.6(7) . . . . ?
O1 C1 C2 C3 174.4(6) . . . . ?
Nd1 C1 C2 C3 -66.0(15) . . . . ?
O2 C1 C2 C3' 30.5(6) . . . . ?
O1 C1 C2 C3' -149.5(5) . . . . ?
Nd1 C1 C2 C3' -29.9(15) . . . . ?
O2 C1 C2 C5 -128.0(7) . . . . ?
O1 C1 C2 C5 51.9(7) . . . . ?
Nd1 C1 C2 C5 171.5(14) . . . . ?
O2 C1 C2 C5' -87.4(6) . . . . ?
O1 C1 C2 C5' 92.5(6) . . . . ?
Nd1 C1 C2 C5' -147.9(14) . . . . ?
O2 C1 C2 C4 115.2(7) . . . . ?
O1 C1 C2 C4 -64.9(7) . . . . ?
Nd1 C1 C2 C4 54.7(15) . . . . ?
O3 C6 C7 C10 45.2(8) . . . . ?
O4 C6 C7 C10 -139.6(8) . . . . ?
O3 C6 C7 C10' 28.0(8) . . . . ?
O4 C6 C7 C10' -156.8(7) . . . . ?
O3 C6 C7 C8' -94.9(7) . . . . ?
O4 C6 C7 C8' 80.4(8) . . . . ?
O3 C6 C7 C9 167.6(7) . . . . ?
O4 C6 C7 C9 -17.2(8) . . . . ?
O3 C6 C7 C9' 148.9(6) . . . . ?
O4 C6 C7 C9' -35.9(7) . . . . ?
O3 C6 C7 C8 -69.5(8) . . . . ?
O4 C6 C7 C8 105.7(8) . . . . ?
O6 C11 C12 C13 0.4(7) . . . . ?
O5 C11 C12 C13 -178.4(6) . . . . ?
O6 C11 C12 C14 124.5(6) . . . . ?
O5 C11 C12 C14 -54.3(6) . . . . ?
O6 C11 C12 C15' -152.7(7) . . . . ?
O5 C11 C12 C15' 28.6(8) . . . . ?
O6 C11 C12 C13' -28.6(7) . . . . ?
O5 C11 C12 C13' 152.7(6) . . . . ?
O6 C11 C12 C14' 87.8(6) . . . . ?
O5 C11 C12 C14' -90.9(6) . . . . ?
O6 C11 C12 C15 -122.0(5) . . . . ?
O5 C11 C12 C15 59.3(6) . . . . ?
O7 C16 C17 C19' 128.2(8) . . . . ?
O8 C16 C17 C19' -47.9(8) . . . . ?
O7 C16 C17 C18 -150.2(6) . . . . ?
O8 C16 C17 C18 33.8(6) . . . . ?
O7 C16 C17 C20 -25.3(6) . . . . ?
O8 C16 C17 C20 158.6(5) . . . . ?
O7 C16 C17 C20' 0.8(8) . . . . ?
O8 C16 C17 C20' -175.2(7) . . . . ?
O7 C16 C17 C18' -115.2(7) . . . . ?
O8 C16 C17 C18' 68.7(7) . . . . ?
O7 C16 C17 C19 92.0(6) . . . . ?
O8 C16 C17 C19 -84.1(6) . . . . ?
O11 C23 C24 C25 -178.1(3) . . . . ?
O11 C23 C24 C22 -60.8(4) . . . . ?
O11 C23 C24 C21 64.4(4) . . . . ?
O10 C22 C24 C23 59.3(4) . . . . ?
O10 C22 C24 C25 176.1(3) . . . . ?
O10 C22 C24 C21 -66.1(4) . . . . ?
O9 C21 C24 C23 -68.6(4) . . . . ?
O9 C21 C24 C25 174.2(3) . . . . ?
O9 C21 C24 C22 56.2(4) . . . . ?
C30 N1 C26 C27 165.0(4) . . . . ?
C28 N1 C26 C27 -69.8(5) . . . . ?
Nd1 N1 C26 C27 52.5(4) . . . . ?
N1 C26 C27 O12 -57.8(5) . . . . ?
C26 N1 C28 C29 127.1(4) . . . . ?
C30 N1 C28 C29 -109.3(4) . . . . ?
Nd1 N1 C28 C29 9.7(4) . . . . ?
N1 C28 C29 O13 -46.9(5) . . . . ?
C26 N1 C30 C31 -169.2(3) . . . . ?
C28 N1 C30 C31 66.4(4) . . . . ?
Nd1 N1 C30 C31 -57.0(4) . . . . ?
N1 C30 C31 O14 52.7(5) . . . . ?
O2 C1 O1 Mn2 -130.4(6) . . . 2_676 ?
C2 C1 O1 Mn2 49.7(9) . . . 2_676 ?
Nd1 C1 O1 Mn2 -119.3(7) . . . 2_676 ?
O2 C1 O1 Nd1 -11.0(4) . . . . ?
C2 C1 O1 Nd1 169.0(4) . . . . ?
O7 Nd1 O1 C1 -92.7(3) 2_676 . . . ?
O3 Nd1 O1 C1 -113.1(3) . . . . ?
O11 Nd1 O1 C1 177.1(3) . . . . ?
O2 Nd1 O1 C1 6.4(3) . . . . ?
O12 Nd1 O1 C1 110.1(3) . . . . ?
O14 Nd1 O1 C1 -14.9(3) . . . . ?
O13 Nd1 O1 C1 132.7(3) . . . . ?
N1 Nd1 O1 C1 57.3(3) . . . . ?
Mn1 Nd1 O1 C1 143.4(3) . . . . ?
O7 Nd1 O1 Mn2 66.13(12) 2_676 . . 2_676 ?
O3 Nd1 O1 Mn2 45.75(17) . . . 2_676 ?
O11 Nd1 O1 Mn2 -24.04(10) . . . 2_676 ?
O2 Nd1 O1 Mn2 165.26(18) . . . 2_676 ?
O12 Nd1 O1 Mn2 -91.04(11) . . . 2_676 ?
O14 Nd1 O1 Mn2 143.94(10) . . . 2_676 ?
O13 Nd1 O1 Mn2 -68.47(17) . . . 2_676 ?
N1 Nd1 O1 Mn2 -143.81(11) . . . 2_676 ?
C1 Nd1 O1 Mn2 158.9(3) . . . 2_676 ?
Mn1 Nd1 O1 Mn2 -57.71(8) . . . 2_676 ?
O1 C1 O2 Nd1 12.4(5) . . . . ?
C2 C1 O2 Nd1 -167.6(4) . . . . ?
O7 Nd1 O2 C1 60.5(3) 2_676 . . . ?
O3 Nd1 O2 C1 112.3(3) . . . . ?
O11 Nd1 O2 C1 -16.9(3) . . . . ?
O12 Nd1 O2 C1 -72.7(3) . . . . ?
O14 Nd1 O2 C1 155.5(3) . . . . ?
O13 Nd1 O2 C1 -128.7(3) . . . . ?
O1 Nd1 O2 C1 -6.6(3) . . . . ?
N1 Nd1 O2 C1 -139.0(3) . . . . ?
Mn1 Nd1 O2 C1 -49.2(3) . . . . ?
O4 C6 O3 Nd1 -9.9(8) . . . . ?
C7 C6 O3 Nd1 165.2(3) . . . . ?
O7 Nd1 O3 C6 110.8(5) 2_676 . . . ?
O11 Nd1 O3 C6 -166.0(5) . . . . ?
O2 Nd1 O3 C6 55.5(5) . . . . ?
O12 Nd1 O3 C6 -117.3(4) . . . . ?
O14 Nd1 O3 C6 10.5(4) . . . . ?
O13 Nd1 O3 C6 -88.9(5) . . . . ?
O1 Nd1 O3 C6 130.6(4) . . . . ?
N1 Nd1 O3 C6 -39.8(5) . . . . ?
C1 Nd1 O3 C6 92.6(5) . . . . ?
Mn1 Nd1 O3 C6 -143.6(4) . . . . ?
O6 C11 O5 Mn1 -6.7(6) . . . . ?
C12 C11 O5 Mn1 172.0(2) . . . . ?
O12 Mn1 O5 C11 145.0(3) . . . . ?
O9 Mn1 O5 C11 46.8(3) 2_676 . . . ?
O11 Mn1 O5 C11 -130.2(3) . . . . ?
O10 Mn1 O5 C11 -39.3(3) . . . . ?
O10 Mn1 O5 C11 -24.2(7) 2_676 . . . ?
Mn2 Mn1 O5 C11 5.2(3) . . . . ?
Mn1 Mn1 O5 C11 -36.5(3) 2_676 . . . ?
Nd1 Mn1 O5 C11 -172.1(3) . . . . ?
O5 C11 O6 Mn2 3.1(6) . . . . ?
C12 C11 O6 Mn2 -175.6(2) . . . . ?
O8 Mn2 O6 C11 -133.9(3) . . . . ?
O1 Mn2 O6 C11 124.3(3) 2_676 . . . ?
O9 Mn2 O6 C11 -35.1(3) 2_676 . . . ?
O10 Mn2 O6 C11 39.1(3) . . . . ?
Mn1 Mn2 O6 C11 0.7(3) . . . . ?
O8 C16 O7 Nd1 -20.5(8) . . . 2_676 ?
C17 C16 O7 Nd1 163.7(4) . . . 2_676 ?
O7 C16 O8 Mn2 -10.4(6) . . . . ?
C17 C16 O8 Mn2 165.5(3) . . . . ?
O1 Mn2 O8 C16 -24.7(4) 2_676 . . . ?
O6 Mn2 O8 C16 -134.3(3) . . . . ?
O9 Mn2 O8 C16 132.0(4) 2_676 . . . ?
O10 Mn2 O8 C16 70.3(5) . . . . ?
Mn1 Mn2 O8 C16 132.2(3) . . . . ?
C24 C21 O9 Mn1 -55.8(4) . . . 2_676 ?
C24 C21 O9 Mn2 77.1(3) . . . 2_676 ?
C24 C22 O10 Mn1 -55.4(3) . . . . ?
C24 C22 O10 Mn2 -174.9(2) . . . . ?
C24 C22 O10 Mn1 64.1(3) . . . 2_676 ?
O12 Mn1 O10 C22 58.7(13) . . . . ?
O9 Mn1 O10 C22 -147.3(2) 2_676 . . . ?
O11 Mn1 O10 C22 39.3(2) . . . . ?
O10 Mn1 O10 C22 125.7(2) 2_676 . . . ?
O5 Mn1 O10 C22 -57.3(2) . . . . ?
Mn2 Mn1 O10 C22 -130.8(2) . . . . ?
Mn1 Mn1 O10 C22 125.7(2) 2_676 . . . ?
Nd1 Mn1 O10 C22 34.8(2) . . . . ?
O12 Mn1 O10 Mn2 -170.5(12) . . . . ?
O9 Mn1 O10 Mn2 -16.52(9) 2_676 . . . ?
O11 Mn1 O10 Mn2 170.15(9) . . . . ?
O10 Mn1 O10 Mn2 -103.47(11) 2_676 . . . ?
O5 Mn1 O10 Mn2 73.54(9) . . . . ?
Mn1 Mn1 O10 Mn2 -103.47(11) 2_676 . . . ?
Nd1 Mn1 O10 Mn2 165.56(3) . . . . ?
O12 Mn1 O10 Mn1 -67.0(12) . . . 2_676 ?
O9 Mn1 O10 Mn1 86.95(10) 2_676 . . 2_676 ?
O11 Mn1 O10 Mn1 -86.37(10) . . . 2_676 ?
O10 Mn1 O10 Mn1 0.0 2_676 . . 2_676 ?
O5 Mn1 O10 Mn1 177.01(10) . . . 2_676 ?
Mn2 Mn1 O10 Mn1 103.47(11) . . . 2_676 ?
Nd1 Mn1 O10 Mn1 -90.97(10) . . . 2_676 ?
O8 Mn2 O10 C22 -147.7(3) . . . . ?
O1 Mn2 O10 C22 -51.3(2) 2_676 . . . ?
O6 Mn2 O10 C22 55.6(2) . . . . ?
O9 Mn2 O10 C22 147.3(2) 2_676 . . . ?
Mn1 Mn2 O10 C22 132.1(2) . . . . ?
O8 Mn2 O10 Mn1 80.2(3) . . . . ?
O1 Mn2 O10 Mn1 176.58(10) 2_676 . . . ?
O6 Mn2 O10 Mn1 -76.55(10) . . . . ?
O9 Mn2 O10 Mn1 15.20(9) 2_676 . . . ?
O8 Mn2 O10 Mn1 -21.3(4) . . . 2_676 ?
O1 Mn2 O10 Mn1 75.09(10) 2_676 . . 2_676 ?
O6 Mn2 O10 Mn1 -178.04(10) . . . 2_676 ?
O9 Mn2 O10 Mn1 -86.29(9) 2_676 . . 2_676 ?
Mn1 Mn2 O10 Mn1 -101.49(11) . . . 2_676 ?
C24 C23 O11 Mn1 56.6(4) . . . . ?
C24 C23 O11 Nd1 -171.9(2) . . . . ?
O12 Mn1 O11 C23 142.6(2) . . . . ?
O9 Mn1 O11 C23 -105.7(8) 2_676 . . . ?
O10 Mn1 O11 C23 -39.1(2) . . . . ?
O10 Mn1 O11 C23 -119.0(2) 2_676 . . . ?
O5 Mn1 O11 C23 50.1(2) . . . . ?
Mn2 Mn1 O11 C23 -29.0(3) . . . . ?
Mn1 Mn1 O11 C23 -82.3(2) 2_676 . . . ?
Nd1 Mn1 O11 C23 135.9(3) . . . . ?
O12 Mn1 O11 Nd1 6.65(10) . . . . ?
O9 Mn1 O11 Nd1 118.4(8) 2_676 . . . ?
O10 Mn1 O11 Nd1 -174.96(10) . . . . ?
O10 Mn1 O11 Nd1 105.13(10) 2_676 . . . ?
O5 Mn1 O11 Nd1 -85.78(10) . . . . ?
Mn2 Mn1 O11 Nd1 -164.88(3) . . . . ?
Mn1 Mn1 O11 Nd1 141.75(8) 2_676 . . . ?
O7 Nd1 O11 C23 71.8(2) 2_676 . . . ?
O3 Nd1 O11 C23 0.5(2) . . . . ?
O2 Nd1 O11 C23 148.5(2) . . . . ?
O12 Nd1 O11 C23 -143.6(2) . . . . ?
O14 Nd1 O11 C23 -9.3(4) . . . . ?
O13 Nd1 O11 C23 -67.5(2) . . . . ?
O1 Nd1 O11 C23 140.2(2) . . . . ?
N1 Nd1 O11 C23 -115.1(2) . . . . ?
C1 Nd1 O11 C23 141.4(2) . . . . ?
Mn1 Nd1 O11 C23 -137.9(3) . . . . ?
O7 Nd1 O11 Mn1 -150.25(12) 2_676 . . . ?
O3 Nd1 O11 Mn1 138.47(11) . . . . ?
O2 Nd1 O11 Mn1 -73.60(14) . . . . ?
O12 Nd1 O11 Mn1 -5.68(9) . . . . ?
O14 Nd1 O11 Mn1 128.7(2) . . . . ?
O13 Nd1 O11 Mn1 70.40(11) . . . . ?
O1 Nd1 O11 Mn1 -81.88(11) . . . . ?
N1 Nd1 O11 Mn1 22.82(15) . . . . ?
C1 Nd1 O11 Mn1 -80.63(13) . . . . ?
C26 C27 O12 Mn1 170.6(3) . . . . ?
C26 C27 O12 Nd1 31.0(5) . . . . ?
O9 Mn1 O12 C27 35.4(3) 2_676 . . . ?
O11 Mn1 O12 C27 -151.4(3) . . . . ?
O10 Mn1 O12 C27 -170.8(11) . . . . ?
O10 Mn1 O12 C27 122.9(3) 2_676 . . . ?
O5 Mn1 O12 C27 -55.0(3) . . . . ?
Mn2 Mn1 O12 C27 19.6(4) . . . . ?
Mn1 Mn1 O12 C27 126.6(3) 2_676 . . . ?
Nd1 Mn1 O12 C27 -144.8(3) . . . . ?
O9 Mn1 O12 Nd1 -179.74(9) 2_676 . . . ?
O11 Mn1 O12 Nd1 -6.54(10) . . . . ?
O10 Mn1 O12 Nd1 -26.0(13) . . . . ?
O10 Mn1 O12 Nd1 -92.30(10) 2_676 . . . ?
O5 Mn1 O12 Nd1 89.83(10) . . . . ?
Mn2 Mn1 O12 Nd1 164.41(4) . . . . ?
Mn1 Mn1 O12 Nd1 -88.54(12) 2_676 . . . ?
O7 Nd1 O12 C27 -158.0(3) 2_676 . . . ?
O3 Nd1 O12 C27 93.7(3) . . . . ?
O11 Nd1 O12 C27 151.1(3) . . . . ?
O2 Nd1 O12 C27 -81.4(3) . . . . ?
O14 Nd1 O12 C27 -10.6(3) . . . . ?
O13 Nd1 O12 C27 66.1(3) . . . . ?
O1 Nd1 O12 C27 -129.1(3) . . . . ?
N1 Nd1 O12 C27 -3.1(3) . . . . ?
C1 Nd1 O12 C27 -105.1(3) . . . . ?
Mn1 Nd1 O12 C27 145.3(3) . . . . ?
O7 Nd1 O12 Mn1 56.69(17) 2_676 . . . ?
O3 Nd1 O12 Mn1 -51.65(16) . . . . ?
O11 Nd1 O12 Mn1 5.77(9) . . . . ?
O2 Nd1 O12 Mn1 133.32(11) . . . . ?
O14 Nd1 O12 Mn1 -155.90(10) . . . . ?
O13 Nd1 O12 Mn1 -79.27(11) . . . . ?
O1 Nd1 O12 Mn1 85.55(10) . . . . ?
N1 Nd1 O12 Mn1 -148.44(14) . . . . ?
C1 Nd1 O12 Mn1 109.53(12) . . . . ?
C28 C29 O13 Nd1 62.2(4) . . . . ?
O7 Nd1 O13 C29 117.1(3) 2_676 . . . ?
O3 Nd1 O13 C29 90.0(3) . . . . ?
O11 Nd1 O13 C29 -175.6(3) . . . . ?
O2 Nd1 O13 C29 -49.9(3) . . . . ?
O12 Nd1 O13 C29 -110.2(3) . . . . ?
O14 Nd1 O13 C29 21.2(3) . . . . ?
O1 Nd1 O13 C29 -132.5(3) . . . . ?
N1 Nd1 O13 C29 -38.7(3) . . . . ?
C1 Nd1 O13 C29 -92.1(3) . . . . ?
Mn1 Nd1 O13 C29 -143.4(3) . . . . ?
C30 C31 O14 Nd1 -19.6(4) . . . . ?
O7 Nd1 O14 C31 157.1(3) 2_676 . . . ?
O3 Nd1 O14 C31 -133.8(3) . . . . ?
O11 Nd1 O14 C31 -123.4(3) . . . . ?
O2 Nd1 O14 C31 76.0(3) . . . . ?
O12 Nd1 O14 C31 0.7(3) . . . . ?
O13 Nd1 O14 C31 -67.2(3) . . . . ?
O1 Nd1 O14 C31 92.4(3) . . . . ?
N1 Nd1 O14 C31 -6.9(3) . . . . ?
C1 Nd1 O14 C31 86.0(3) . . . . ?
Mn1 Nd1 O14 C31 -30.2(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.960
_refine_diff_density_max         1.550
_refine_diff_density_min         -1.485
_refine_diff_density_rms         0.097


data_3
_database_code_depnum_ccdc_archive 'CCDC 902728'
#TrackingRef 'Compound 3.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H118 Mn4 N2 O28 Sm2'
_chemical_formula_sum            'C62 H118 Mn4 N2 O28 Sm2'
_chemical_formula_weight         1860.04

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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.366(5)
_cell_length_b                   11.098(3)
_cell_length_c                   22.218(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.978(4)
_cell_angle_gamma                90.00
_cell_volume                     3942(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2897
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      25.00

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          .60
_exptl_crystal_size_mid          .45
_exptl_crystal_size_min          .20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1904
_exptl_absorpt_coefficient_mu    2.162
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min  .5449
_exptl_absorpt_correction_T_max  1.0000

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            21554
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.64
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6501
_reflns_number_gt                6279
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Siemens SMART'
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_solution    'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc

_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0950P)^2^+10.9437P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   constr
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6501
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_ref          0.0481
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1376
_refine_ls_wR_factor_gt          0.1310
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_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
N1 N 0.3170(2) 0.1901(3) -0.01553(17) 0.0216(8) Uani 1 1 d . . .
Sm1 Sm 0.279971(13) 0.026970(17) 0.058324(9) 0.01629(12) Uani 1 1 d . . .
Mn1 Mn 0.06504(4) 0.03971(5) -0.03241(3) 0.01425(17) Uani 1 1 d . . .
Mn2 Mn -0.11934(4) 0.02374(5) -0.12959(3) 0.01765(18) Uani 1 1 d . . .
O1 O 0.4308(2) 0.0544(3) 0.08500(16) 0.0252(7) Uani 1 1 d . . .
O2 O 0.2452(2) -0.0358(3) -0.05883(16) 0.0236(7) Uani 1 1 d . . .
O3 O 0.15818(18) 0.1461(3) -0.01029(14) 0.0185(6) Uani 1 1 d . . .
O4 O 0.4753(2) -0.1615(3) 0.0784(2) 0.0380(9) Uani 1 1 d . . .
O5 O 0.3382(2) -0.1645(3) 0.05223(17) 0.0288(7) Uani 1 1 d . . .
O6 O 0.3127(2) 0.2083(3) 0.12435(15) 0.0260(7) Uani 1 1 d . . .
O7 O 0.20427(19) 0.1180(3) 0.13076(14) 0.0233(7) Uani 1 1 d . . .
O8 O 0.14495(17) -0.0698(2) 0.02897(13) 0.0158(6) Uani 1 1 d . . .
O9 O 0.02005(18) -0.1510(3) 0.08258(13) 0.0183(6) Uani 1 1 d . . .
H9A H 0.0283 -0.0966 0.0609 0.027 Uiso 1 1 calc R . .
O10 O -0.02460(17) -0.0782(2) -0.04987(13) 0.0155(6) Uani 1 1 d . . .
O11 O 0.0787(2) -0.0234(2) -0.12292(15) 0.0193(7) Uani 1 1 d . . .
O12 O -0.0564(2) -0.0357(3) -0.18951(15) 0.0239(7) Uani 1 1 d . . .
O13 O -0.2124(2) 0.1387(3) -0.18608(16) 0.0301(8) Uani 1 1 d . . .
O14 O -0.3170(2) 0.0736(3) -0.15995(16) 0.0322(8) Uani 1 1 d . . .
C1 C 0.4002(3) 0.2393(4) 0.0261(2) 0.0255(10) Uani 1 1 d . . .
H1A H 0.3958 0.2846 0.0620 0.031 Uiso 1 1 calc R . .
H1B H 0.4189 0.2940 0.0005 0.031 Uiso 1 1 calc R . .
C2 C 0.4636(3) 0.1394(4) 0.0531(2) 0.0245(9) Uani 1 1 d . . .
H2A H 0.4740 0.1004 0.0179 0.029 Uiso 1 1 calc R . .
H2B H 0.5160 0.1720 0.0838 0.029 Uiso 1 1 calc R . .
C3 C 0.3172(3) 0.1389(4) -0.0772(2) 0.0257(10) Uani 1 1 d . . .
H3A H 0.3684 0.1621 -0.0818 0.031 Uiso 1 1 calc R . .
H3B H 0.2706 0.1722 -0.1139 0.031 Uiso 1 1 calc R . .
C4 C 0.3104(3) 0.0017(5) -0.0788(2) 0.0270(10) Uani 1 1 d . . .
H4A H 0.2986 -0.0270 -0.1227 0.032 Uiso 1 1 calc R . .
H4B H 0.3631 -0.0329 -0.0498 0.032 Uiso 1 1 calc R . .
C5 C 0.2520(3) 0.2840(4) -0.0289(2) 0.0245(9) Uani 1 1 d . . .
H5A H 0.2570 0.3410 -0.0603 0.029 Uiso 1 1 calc R . .
H5B H 0.2611 0.3275 0.0112 0.029 Uiso 1 1 calc R . .
C6 C 0.1647(3) 0.2314(4) -0.0553(2) 0.0220(9) Uani 1 1 d . . .
H6A H 0.1239 0.2951 -0.0619 0.026 Uiso 1 1 calc R . .
H6B H 0.1534 0.1929 -0.0971 0.026 Uiso 1 1 calc R . .
C7 C 0.4075(3) -0.2159(4) 0.0644(2) 0.0258(10) Uani 1 1 d . . .
C8 C 0.4054(3) -0.3542(4) 0.0587(3) 0.0297(10) Uani 1 1 d . . .
C9 C 0.3452(5) -0.4071(5) 0.0847(5) 0.065(2) Uani 1 1 d . . .
H9B H 0.2901 -0.3762 0.0603 0.097 Uiso 1 1 calc R . .
H9C H 0.3620 -0.3856 0.1299 0.097 Uiso 1 1 calc R . .
H9D H 0.3448 -0.4932 0.0807 0.097 Uiso 1 1 calc R . .
C10 C 0.3827(5) -0.3816(6) -0.0119(3) 0.0608(19) Uani 1 1 d . . .
H10A H 0.3277 -0.3510 -0.0370 0.091 Uiso 1 1 calc R . .
H10B H 0.3834 -0.4672 -0.0178 0.091 Uiso 1 1 calc R . .
H10C H 0.4223 -0.3442 -0.0263 0.091 Uiso 1 1 calc R . .
C11 C 0.4937(4) -0.4042(6) 0.0981(4) 0.0573(18) Uani 1 1 d . . .
H11A H 0.4929 -0.4905 0.0949 0.086 Uiso 1 1 calc R . .
H11B H 0.5111 -0.3811 0.1431 0.086 Uiso 1 1 calc R . .
H11C H 0.5322 -0.3721 0.0808 0.086 Uiso 1 1 calc R . .
C12 C 0.2589(3) 0.1998(4) 0.1491(2) 0.0200(9) Uani 1 1 d . . .
C13 C 0.2605(3) 0.2945(4) 0.1992(2) 0.0294(10) Uani 1 1 d . . .
C14 C 0.3492(4) 0.3236(6) 0.2444(3) 0.0510(16) Uani 1 1 d . . .
H14A H 0.3753 0.2528 0.2686 0.077 Uiso 1 1 calc R . .
H14B H 0.3489 0.3861 0.2741 0.077 Uiso 1 1 calc R . .
H14C H 0.3799 0.3504 0.2191 0.077 Uiso 1 1 calc R . .
C15 C 0.2083(4) 0.2505(5) 0.2371(3) 0.0439(14) Uani 1 1 d . . .
H15A H 0.2340 0.1802 0.2620 0.066 Uiso 1 1 calc R . .
H15B H 0.1528 0.2309 0.2069 0.066 Uiso 1 1 calc R . .
H15C H 0.2055 0.3129 0.2661 0.066 Uiso 1 1 calc R . .
C16 C 0.2168(4) 0.4086(5) 0.1594(3) 0.0417(13) Uani 1 1 d . . .
H16A H 0.2484 0.4378 0.1353 0.063 Uiso 1 1 calc R . .
H16B H 0.2140 0.4701 0.1888 0.063 Uiso 1 1 calc R . .
H16C H 0.1613 0.3881 0.1296 0.063 Uiso 1 1 calc R . .
C17 C 0.1431(3) -0.1959(4) 0.0143(2) 0.0193(9) Uani 1 1 d . . .
H17A H 0.1861 -0.2360 0.0509 0.023 Uiso 1 1 calc R . .
H17B H 0.1574 -0.2057 -0.0235 0.023 Uiso 1 1 calc R . .
C18 C 0.0372(3) -0.2627(4) 0.0605(2) 0.0207(9) Uani 1 1 d . . .
H18A H 0.0347 -0.3347 0.0811 0.025 Uiso 1 1 calc R . .
C19 C -0.0113(3) -0.2031(4) -0.0578(2) 0.0186(9) Uani 1 1 d . . .
H19A H 0.0007 -0.2130 -0.0967 0.022 Uiso 1 1 calc R . .
H19B H -0.0624 -0.2468 -0.0647 0.022 Uiso 1 1 calc R . .
C20 C 0.0604(3) -0.2591(3) 0.0006(2) 0.0176(8) Uani 1 1 d . . .
C21 C 0.0715(3) -0.3902(4) -0.0180(2) 0.0257(10) Uani 1 1 d . . .
H21A H 0.1160 -0.4278 0.0177 0.039 Uiso 1 1 calc R . .
H21B H 0.0850 -0.3902 -0.0560 0.039 Uiso 1 1 calc R . .
H21C H 0.0206 -0.4341 -0.0272 0.039 Uiso 1 1 calc R . .
C22 C 0.0205(3) -0.0526(4) -0.1767(2) 0.0209(9) Uani 1 1 d . . .
C23 C 0.0446(3) -0.1148(5) -0.2283(2) 0.0305(11) Uani 1 1 d . . .
C24 C 0.1033(5) -0.0352(7) -0.2445(4) 0.0563(19) Uani 1 1 d . . .
H24A H 0.0748 0.0373 -0.2649 0.084 Uiso 1 1 calc R . .
H24B H 0.1225 -0.0765 -0.2740 0.084 Uiso 1 1 calc R . .
H24C H 0.1503 -0.0152 -0.2052 0.084 Uiso 1 1 calc R . .
C25 C 0.0941(6) -0.2319(7) -0.1953(4) 0.073(2) Uani 1 1 d . . .
H25A H 0.1108 -0.2740 -0.2260 0.109 Uiso 1 1 calc R . .
H25B H 0.0588 -0.2831 -0.1822 0.109 Uiso 1 1 calc R . .
H25C H 0.1428 -0.2102 -0.1577 0.109 Uiso 1 1 calc R . .
C26 C -0.0298(5) -0.1497(10) -0.2875(3) 0.079(3) Uani 1 1 d . . .
H26A H -0.0604 -0.0787 -0.3079 0.118 Uiso 1 1 calc R . .
H26B H -0.0651 -0.2019 -0.2750 0.118 Uiso 1 1 calc R . .
H26C H -0.0118 -0.1910 -0.3177 0.118 Uiso 1 1 calc R . .
C27 C -0.2898(3) 0.1272(4) -0.1969(2) 0.0253(10) Uani 1 1 d . . .
C28 C -0.3523(3) 0.1805(5) -0.2606(2) 0.0303(11) Uani 1 1 d . . .
C29 C -0.3314(4) 0.3146(6) -0.2641(3) 0.0531(17) Uani 1 1 d . . .
H29B H -0.3704 0.3489 -0.3040 0.080 Uiso 1 1 calc R . .
H29C H -0.2757 0.3218 -0.2630 0.080 Uiso 1 1 calc R . .
H29D H -0.3349 0.3568 -0.2275 0.080 Uiso 1 1 calc R . .
C30 C -0.4406(4) 0.1676(6) -0.2655(3) 0.0474(15) Uani 1 1 d . . .
H30B H -0.4531 0.0839 -0.2633 0.071 Uiso 1 1 calc R . .
H30C H -0.4783 0.2007 -0.3063 0.071 Uiso 1 1 calc R . .
H30D H -0.4469 0.2102 -0.2301 0.071 Uiso 1 1 calc R . .
C31 C -0.3403(5) 0.1150(7) -0.3164(3) 0.0567(17) Uani 1 1 d . . .
H31A H -0.3532 0.0311 -0.3152 0.085 Uiso 1 1 calc R . .
H31B H -0.2832 0.1233 -0.3118 0.085 Uiso 1 1 calc R . .
H31C H -0.3767 0.1491 -0.3573 0.085 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.0200(19) 0.0194(18) 0.0245(18) 0.0016(14) 0.0079(15) -0.0016(15)
Sm1 0.01433(18) 0.01356(17) 0.02026(17) 0.00106(7) 0.00597(12) -0.00121(7)
Mn1 0.0115(3) 0.0112(3) 0.0186(3) 0.0015(2) 0.0044(3) -0.0014(2)
Mn2 0.0133(4) 0.0183(4) 0.0193(3) 0.0026(2) 0.0042(3) -0.0021(2)
O1 0.0187(17) 0.0232(15) 0.0360(17) 0.0045(13) 0.0133(14) -0.0005(13)
O2 0.0215(18) 0.0246(17) 0.0252(17) -0.0043(11) 0.0097(13) -0.0057(12)
O3 0.0178(15) 0.0143(14) 0.0212(14) 0.0025(11) 0.0053(12) -0.0036(11)
O4 0.0262(19) 0.0230(18) 0.069(2) 0.0072(16) 0.0236(18) 0.0000(15)
O5 0.0245(18) 0.0161(15) 0.0442(19) -0.0003(13) 0.0116(14) 0.0008(13)
O6 0.0254(17) 0.0234(16) 0.0318(16) -0.0072(13) 0.0140(14) -0.0072(13)
O7 0.0202(16) 0.0190(15) 0.0264(15) -0.0021(12) 0.0045(12) -0.0053(12)
O8 0.0145(15) 0.0090(13) 0.0246(14) 0.0008(11) 0.0084(11) -0.0007(11)
O9 0.0179(15) 0.0148(14) 0.0224(14) 0.0038(11) 0.0079(12) -0.0013(12)
O10 0.0126(14) 0.0121(14) 0.0211(14) 0.0005(10) 0.0058(11) -0.0015(11)
O11 0.0147(16) 0.0215(17) 0.0224(16) -0.0034(11) 0.0081(13) -0.0052(11)
O12 0.0172(18) 0.0336(19) 0.0215(15) -0.0020(12) 0.0081(13) -0.0025(12)
O13 0.0175(17) 0.0304(18) 0.0375(18) 0.0092(14) 0.0053(14) -0.0003(14)
O14 0.0267(18) 0.039(2) 0.0335(18) 0.0149(16) 0.0148(15) 0.0063(16)
C1 0.024(2) 0.021(2) 0.031(2) 0.0013(18) 0.0094(18) -0.0070(19)
C2 0.019(2) 0.024(2) 0.029(2) -0.0004(18) 0.0078(18) -0.0089(18)
C3 0.021(2) 0.034(3) 0.025(2) 0.0029(18) 0.0114(18) -0.0069(19)
C4 0.019(3) 0.033(2) 0.032(2) -0.006(2) 0.013(2) 0.000(2)
C5 0.024(2) 0.016(2) 0.034(2) 0.0077(17) 0.0109(19) -0.0043(17)
C6 0.018(2) 0.017(2) 0.030(2) 0.0055(16) 0.0084(17) -0.0016(17)
C7 0.028(3) 0.021(2) 0.032(2) 0.0049(18) 0.0158(19) 0.0074(19)
C8 0.028(3) 0.020(2) 0.047(3) 0.003(2) 0.022(2) 0.0022(19)
C9 0.082(5) 0.026(3) 0.130(7) 0.005(3) 0.088(5) 0.000(3)
C10 0.082(5) 0.034(3) 0.057(4) -0.006(3) 0.017(4) 0.002(3)
C11 0.047(4) 0.027(3) 0.090(5) 0.009(3) 0.018(3) 0.005(3)
C12 0.016(2) 0.021(2) 0.022(2) -0.0015(16) 0.0064(17) -0.0033(17)
C13 0.031(3) 0.028(2) 0.029(2) -0.0122(19) 0.011(2) -0.013(2)
C14 0.040(3) 0.058(4) 0.045(3) -0.027(3) 0.006(3) -0.010(3)
C15 0.064(4) 0.040(3) 0.035(3) -0.011(2) 0.028(3) -0.014(3)
C16 0.053(4) 0.024(3) 0.052(3) -0.007(2) 0.024(3) -0.001(2)
C17 0.016(2) 0.0116(19) 0.029(2) 0.0001(16) 0.0080(17) 0.0005(16)
C18 0.022(2) 0.0114(19) 0.031(2) 0.0063(16) 0.0130(18) -0.0002(16)
C19 0.015(2) 0.0123(19) 0.026(2) -0.0018(16) 0.0049(17) -0.0034(16)
C20 0.015(2) 0.0098(18) 0.030(2) 0.0019(15) 0.0110(17) 0.0014(15)
C21 0.025(2) 0.013(2) 0.041(3) -0.0019(18) 0.015(2) -0.0018(17)
C22 0.019(2) 0.022(2) 0.024(2) 0.0009(17) 0.0114(18) -0.0044(18)
C23 0.029(3) 0.036(3) 0.034(2) -0.012(2) 0.020(2) -0.007(2)
C24 0.052(4) 0.081(5) 0.054(4) -0.014(3) 0.041(3) -0.014(3)
C25 0.114(7) 0.051(4) 0.064(4) -0.012(3) 0.046(5) 0.014(4)
C26 0.058(5) 0.133(8) 0.049(4) -0.044(5) 0.024(3) -0.028(5)
C27 0.022(2) 0.023(2) 0.029(2) 0.0038(18) 0.0075(19) 0.0023(18)
C28 0.024(2) 0.032(3) 0.029(2) 0.0082(19) 0.0042(19) -0.001(2)
C29 0.051(4) 0.039(3) 0.055(4) 0.020(3) 0.006(3) -0.004(3)
C30 0.032(3) 0.056(4) 0.045(3) 0.016(3) 0.005(2) 0.002(3)
C31 0.057(4) 0.063(4) 0.038(3) -0.008(3) 0.005(3) 0.005(3)

_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
N1 C5 1.479(6) . ?
N1 C3 1.484(6) . ?
N1 C1 1.484(6) . ?
N1 Sm1 2.684(4) . ?
Sm1 O14 2.372(3) 3 ?
Sm1 O5 2.380(3) . ?
Sm1 O6 2.424(3) . ?
Sm1 O8 2.425(3) . ?
Sm1 O3 2.455(3) . ?
Sm1 O1 2.468(3) . ?
Sm1 O2 2.530(3) . ?
Sm1 O7 2.644(3) . ?
Sm1 C12 2.908(4) . ?
Sm1 Mn1 3.4843(12) . ?
Mn1 O3 1.906(3) . ?
Mn1 O9 1.914(3) 3 ?
Mn1 O8 1.945(3) . ?
Mn1 O10 1.953(3) . ?
Mn1 O11 2.227(3) . ?
Mn1 O10 2.241(3) 3 ?
Mn1 Mn2 3.0900(12) . ?
Mn1 Mn1 3.2395(15) 3 ?
Mn2 O13 2.057(3) . ?
Mn2 O12 2.131(3) . ?
Mn2 O7 2.150(3) 3 ?
Mn2 O9 2.157(3) 3 ?
Mn2 O10 2.202(3) . ?
Mn2 O8 2.496(3) 3 ?
O1 C2 1.426(5) . ?
O2 C4 1.428(6) . ?
O3 C6 1.414(5) . ?
O4 C7 1.250(6) . ?
O5 C7 1.262(6) . ?
O6 C12 1.259(6) . ?
O7 C12 1.261(5) . ?
O7 Mn2 2.150(3) 3 ?
O8 C17 1.435(5) . ?
O8 Mn2 2.496(3) 3 ?
O9 C18 1.408(5) . ?
O9 Mn1 1.914(3) 3 ?
O9 Mn2 2.157(3) 3 ?
O9 H9A 0.8200 . ?
O10 C19 1.428(5) . ?
O10 Mn1 2.241(3) 3 ?
O11 C22 1.269(6) . ?
O12 C22 1.264(6) . ?
O13 C27 1.276(6) . ?
O14 C27 1.247(6) . ?
O14 Sm1 2.372(3) 3 ?
C1 C2 1.512(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.526(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.513(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.540(6) . ?
C8 C10 1.491(8) . ?
C8 C9 1.498(8) . ?
C8 C11 1.542(8) . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 H9D 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.524(6) . ?
C13 C14 1.509(7) . ?
C13 C15 1.537(7) . ?
C13 C16 1.561(7) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C20 1.519(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C20 1.534(6) . ?
C18 H18A 0.9300 . ?
C19 C20 1.535(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.545(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.531(6) . ?
C23 C24 1.496(8) . ?
C23 C26 1.492(8) . ?
C23 C25 1.572(9) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.528(6) . ?
C28 C30 1.502(8) . ?
C28 C31 1.519(8) . ?
C28 C29 1.542(8) . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 H29D 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 H30D 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 N1 C3 111.2(3) . . ?
C5 N1 C1 110.3(4) . . ?
C3 N1 C1 111.3(4) . . ?
C5 N1 Sm1 104.6(3) . . ?
C3 N1 Sm1 113.2(3) . . ?
C1 N1 Sm1 106.0(2) . . ?
O14 Sm1 O5 70.75(12) 3 . ?
O14 Sm1 O6 84.39(12) 3 . ?
O5 Sm1 O6 140.47(11) . . ?
O14 Sm1 O8 85.54(11) 3 . ?
O5 Sm1 O8 88.70(10) . . ?
O6 Sm1 O8 120.28(10) . . ?
O14 Sm1 O3 133.83(11) 3 . ?
O5 Sm1 O3 136.70(10) . . ?
O6 Sm1 O3 82.56(10) . . ?
O8 Sm1 O3 64.11(9) . . ?
O14 Sm1 O1 87.78(11) 3 . ?
O5 Sm1 O1 71.89(11) . . ?
O6 Sm1 O1 77.04(11) . . ?
O8 Sm1 O1 160.59(10) . . ?
O3 Sm1 O1 131.20(10) . . ?
O14 Sm1 O2 135.80(12) 3 . ?
O5 Sm1 O2 68.37(11) . . ?
O6 Sm1 O2 139.20(10) . . ?
O8 Sm1 O2 77.54(11) . . ?
O3 Sm1 O2 73.02(11) . . ?
O1 Sm1 O2 94.91(12) . . ?
O14 Sm1 O7 67.37(11) 3 . ?
O5 Sm1 O7 134.37(11) . . ?
O6 Sm1 O7 50.89(10) . . ?
O8 Sm1 O7 71.01(9) . . ?
O3 Sm1 O7 70.10(10) . . ?
O1 Sm1 O7 122.66(10) . . ?
O2 Sm1 O7 139.12(11) . . ?
O14 Sm1 N1 149.17(12) 3 . ?
O5 Sm1 N1 111.02(12) . . ?
O6 Sm1 N1 75.79(11) . . ?
O8 Sm1 N1 124.83(10) . . ?
O3 Sm1 N1 67.11(11) . . ?
O1 Sm1 N1 65.08(11) . . ?
O2 Sm1 N1 64.82(11) . . ?
O7 Sm1 N1 114.14(10) . . ?
O14 Sm1 C12 73.21(13) 3 . ?
O5 Sm1 C12 143.10(12) . . ?
O6 Sm1 C12 25.28(12) . . ?
O8 Sm1 C12 96.23(11) . . ?
O3 Sm1 C12 76.38(11) . . ?
O1 Sm1 C12 99.25(12) . . ?
O2 Sm1 C12 148.36(11) . . ?
O7 Sm1 C12 25.69(11) . . ?
N1 Sm1 C12 95.97(13) . . ?
O14 Sm1 Mn1 113.66(9) 3 . ?
O5 Sm1 Mn1 112.73(8) . . ?
O6 Sm1 Mn1 105.18(8) . . ?
O8 Sm1 Mn1 32.60(7) . . ?
O3 Sm1 Mn1 31.83(7) . . ?
O1 Sm1 Mn1 158.52(8) . . ?
O2 Sm1 Mn1 69.18(9) . . ?
O7 Sm1 Mn1 70.24(7) . . ?
N1 Sm1 Mn1 94.41(8) . . ?
C12 Sm1 Mn1 88.76(8) . . ?
O3 Mn1 O9 97.75(13) . 3 ?
O3 Mn1 O8 84.54(12) . . ?
O9 Mn1 O8 171.23(13) 3 . ?
O3 Mn1 O10 175.43(12) . . ?
O9 Mn1 O10 86.70(12) 3 . ?
O8 Mn1 O10 90.90(12) . . ?
O3 Mn1 O11 92.82(12) . . ?
O9 Mn1 O11 90.40(12) 3 . ?
O8 Mn1 O11 97.96(12) . . ?
O10 Mn1 O11 88.12(11) . . ?
O3 Mn1 O10 100.15(12) . 3 ?
O9 Mn1 O10 86.30(11) 3 3 ?
O8 Mn1 O10 84.96(11) . 3 ?
O10 Mn1 O10 79.08(12) . 3 ?
O11 Mn1 O10 166.93(11) . 3 ?
O3 Mn1 Mn2 139.41(9) . . ?
O9 Mn1 Mn2 43.65(9) 3 . ?
O8 Mn1 Mn2 135.65(9) . . ?
O10 Mn1 Mn2 45.15(8) . . ?
O11 Mn1 Mn2 78.31(9) . . ?
O10 Mn1 Mn2 90.67(8) 3 . ?
O3 Mn1 Mn1 136.29(10) . 3 ?
O9 Mn1 Mn1 85.45(9) 3 3 ?
O8 Mn1 Mn1 87.06(9) . 3 ?
O10 Mn1 Mn1 42.77(8) . 3 ?
O11 Mn1 Mn1 130.84(8) . 3 ?
O10 Mn1 Mn1 36.30(7) 3 3 ?
Mn2 Mn1 Mn1 65.35(3) . 3 ?
O3 Mn1 Sm1 42.80(9) . . ?
O9 Mn1 Sm1 140.53(9) 3 . ?
O8 Mn1 Sm1 42.20(8) . . ?
O10 Mn1 Sm1 132.72(8) . . ?
O11 Mn1 Sm1 92.43(9) . . ?
O10 Mn1 Sm1 98.15(7) 3 . ?
Mn2 Mn1 Sm1 170.31(3) . . ?
Mn1 Mn1 Sm1 120.47(3) 3 . ?
O13 Mn2 O12 106.46(14) . . ?
O13 Mn2 O7 94.30(13) . 3 ?
O12 Mn2 O7 106.43(12) . 3 ?
O13 Mn2 O9 100.28(12) . 3 ?
O12 Mn2 O9 89.82(12) . 3 ?
O7 Mn2 O9 154.16(11) 3 3 ?
O13 Mn2 O10 166.36(13) . . ?
O12 Mn2 O10 86.50(12) . . ?
O7 Mn2 O10 85.82(11) 3 . ?
O9 Mn2 O10 75.05(11) 3 . ?
O13 Mn2 O8 92.71(12) . 3 ?
O12 Mn2 O8 159.57(11) . 3 ?
O7 Mn2 O8 78.43(11) 3 3 ?
O9 Mn2 O8 79.67(10) 3 3 ?
O10 Mn2 O8 73.93(10) . 3 ?
O13 Mn2 Mn1 138.05(10) . . ?
O12 Mn2 Mn1 79.03(9) . . ?
O7 Mn2 Mn1 124.70(8) 3 . ?
O9 Mn2 Mn1 37.78(8) 3 . ?
O10 Mn2 Mn1 38.96(7) . . ?
O8 Mn2 Mn1 82.00(7) 3 . ?
C2 O1 Sm1 123.7(3) . . ?
C4 O2 Sm1 109.8(3) . . ?
C6 O3 Mn1 121.8(2) . . ?
C6 O3 Sm1 120.8(3) . . ?
Mn1 O3 Sm1 105.38(12) . . ?
C7 O5 Sm1 141.5(3) . . ?
C12 O6 Sm1 99.4(3) . . ?
C12 O7 Mn2 163.2(3) . 3 ?
C12 O7 Sm1 88.9(3) . . ?
Mn2 O7 Sm1 102.39(12) 3 . ?
C17 O8 Mn1 120.2(2) . . ?
C17 O8 Sm1 115.3(2) . . ?
Mn1 O8 Sm1 105.20(12) . . ?
C17 O8 Mn2 114.0(2) . 3 ?
Mn1 O8 Mn2 99.93(12) . 3 ?
Sm1 O8 Mn2 99.21(10) . 3 ?
C18 O9 Mn1 125.8(3) . 3 ?
C18 O9 Mn2 120.5(2) . 3 ?
Mn1 O9 Mn2 98.57(13) 3 3 ?
C18 O9 H9A 109.5 . . ?
Mn1 O9 H9A 57.0 3 . ?
Mn2 O9 H9A 60.8 3 . ?
C19 O10 Mn1 121.3(2) . . ?
C19 O10 Mn2 120.4(2) . . ?
Mn1 O10 Mn2 95.89(11) . . ?
C19 O10 Mn1 113.8(2) . 3 ?
Mn1 O10 Mn1 100.92(12) . 3 ?
Mn2 O10 Mn1 100.63(12) . 3 ?
C22 O11 Mn1 127.1(3) . . ?
C22 O12 Mn2 131.2(3) . . ?
C27 O13 Mn2 124.8(3) . . ?
C27 O14 Sm1 145.0(3) . 3 ?
N1 C1 C2 111.0(4) . . ?
N1 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
O1 C2 C1 108.2(4) . . ?
O1 C2 H2A 110.1 . . ?
C1 C2 H2A 110.1 . . ?
O1 C2 H2B 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
N1 C3 C4 112.0(4) . . ?
N1 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
N1 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
O2 C4 C3 110.3(4) . . ?
O2 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
O2 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
N1 C5 C6 112.1(4) . . ?
N1 C5 H5A 109.2 . . ?
C6 C5 H5A 109.2 . . ?
N1 C5 H5B 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
O3 C6 C5 109.2(3) . . ?
O3 C6 H6A 109.9 . . ?
C5 C6 H6A 109.9 . . ?
O3 C6 H6B 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
O4 C7 O5 124.2(4) . . ?
O4 C7 C8 119.5(4) . . ?
O5 C7 C8 116.3(4) . . ?
C10 C8 C9 112.9(6) . . ?
C10 C8 C7 106.1(4) . . ?
C9 C8 C7 110.9(4) . . ?
C10 C8 C11 108.6(5) . . ?
C9 C8 C11 109.3(5) . . ?
C7 C8 C11 109.0(4) . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C9 H9D 109.5 . . ?
H9B C9 H9D 109.5 . . ?
H9C C9 H9D 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O6 C12 O7 120.4(4) . . ?
O6 C12 C13 117.6(4) . . ?
O7 C12 C13 121.9(4) . . ?
O6 C12 Sm1 55.3(2) . . ?
O7 C12 Sm1 65.4(2) . . ?
C13 C12 Sm1 172.2(3) . . ?
C14 C13 C12 110.8(4) . . ?
C14 C13 C15 111.8(5) . . ?
C12 C13 C15 109.6(4) . . ?
C14 C13 C16 110.3(5) . . ?
C12 C13 C16 106.2(4) . . ?
C15 C13 C16 108.0(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O8 C17 C20 115.6(3) . . ?
O8 C17 H17A 108.4 . . ?
C20 C17 H17A 108.4 . . ?
O8 C17 H17B 108.4 . . ?
C20 C17 H17B 108.4 . . ?
H17A C17 H17B 107.4 . . ?
O9 C18 C20 116.3(3) . . ?
O9 C18 H18A 121.9 . . ?
C20 C18 H18A 121.9 . . ?
O10 C19 C20 113.9(3) . . ?
O10 C19 H19A 108.8 . . ?
C20 C19 H19A 108.8 . . ?
O10 C19 H19B 108.8 . . ?
C20 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C17 C20 C18 112.6(3) . . ?
C17 C20 C19 112.0(3) . . ?
C18 C20 C19 110.1(3) . . ?
C17 C20 C21 106.3(3) . . ?
C18 C20 C21 108.0(3) . . ?
C19 C20 C21 107.5(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O12 C22 O11 123.9(4) . . ?
O12 C22 C23 118.1(4) . . ?
O11 C22 C23 118.0(4) . . ?
C24 C23 C26 112.2(6) . . ?
C24 C23 C22 109.1(4) . . ?
C26 C23 C22 112.4(5) . . ?
C24 C23 C25 107.6(6) . . ?
C26 C23 C25 108.9(6) . . ?
C22 C23 C25 106.5(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O14 C27 O13 124.5(4) . . ?
O14 C27 C28 118.6(4) . . ?
O13 C27 C28 116.8(4) . . ?
C30 C28 C31 110.9(5) . . ?
C30 C28 C27 111.5(4) . . ?
C31 C28 C27 107.2(4) . . ?
C30 C28 C29 110.0(5) . . ?
C31 C28 C29 108.1(5) . . ?
C27 C28 C29 108.9(4) . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C29 H29D 109.5 . . ?
H29B C29 H29D 109.5 . . ?
H29C C29 H29D 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C30 H30D 109.5 . . ?
H30B C30 H30D 109.5 . . ?
H30C C30 H30D 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.934
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.934
_refine_diff_density_max         2.110
_refine_diff_density_min         -1.766
_refine_diff_density_rms         0.148



data_compound4
_database_code_depnum_ccdc_archive 'CCDC 902729'
#TrackingRef '902726-902732.cif'

_database_code_depnum_ccdc_archive 'CCDC 902729'
#TrackingRef 'Compound 4.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
The four tert-butyl groups were each disordered into two positions
with occupancies of 67/33,60/40,60/40,60/40, respectively,
and the temperature factors of all atoms were restrained by using
the command DELU/SIMU/ISOR. The subsequent refinement gave good ellipsoid plot.

The bond lengths and bond angles of those four tert-butyl groups
were restrained by using DFIX.

All the hydrogens were added geometrically. The singly-deprotonated
triethanolamine ligands (H2tea C) were confirmed by the charge
consideration and bond-valence-sum (BVS) calculations, but no
difference fourier peak was found to be suitable for the definition
of the proton of H2tea- anions, and these four hydrogens were
calculated in the reported formula.

;
_chemical_name_common            
;
The four tert-butyl groups were each disordered into two
positions with occupancies of 67/33,60/40,60/40,60/40, respectively,
and the temperature factors of all atoms were restrained by using the
command DELU/SIMU/ISOR. The subsequent refinement gave good ellipsoid
plot. The bond lengths and bond angles of those four tert-butyl groups
were restrained by using DFIX. All the hydrogens were added geo
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H118 Eu2 Mn4 N2 O28'
_chemical_formula_sum            'C62 H118 Eu2 Mn4 N2 O28'
_chemical_formula_weight         1859.23

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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n
_symmetry_space_group_name_hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.5106(4)
_cell_length_b                   11.4288(5)
_cell_length_c                   22.1104(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.586(2)
_cell_angle_gamma                90.00
_cell_volume                     4085.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2876
_cell_measurement_theta_min      2.6746
_cell_measurement_theta_max      27.4856

_exptl_crystal_description       PRISM
_exptl_crystal_colour            BROWN
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1900
_exptl_absorpt_coefficient_mu    2.184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8627
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku Corp., 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 14.6306
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30517
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.61
_diffrn_reflns_theta_max         27.48
_reflns_number_total             9336
_reflns_number_gt                8321
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
# start Validation Reply Form

_vrf_PLAT041_compound4           
;
PROBLEM: Calc. and Reported SumFormula Strings Differ ?


RESPONSE: The four hydrogens of singly-deprotonated triethanolamine
ligands(H2tea-) were not added , but they were calculated in the reported
formula.
;
# end Validation Reply Form

# start Validation Reply Form

_vrf_CHEMW01_compound4           
;
PROBLEM: The difference between the given and expected weight for
compound is greater 1 mass unit. Check that all hydrogen
atoms have been taken into account.

RESPONSE: Same reason as PLAT041.
;

# end Validation Reply Form
# start Validation Reply Form

_vrf_PLAT860_compound4           
;
PROBLEM: Note: Number of Least-Squares Restraints ....... 486

RESPONSE: The four tert-butyl groups were each disordered into two positions
with occupancies of 67/33,60/40,60/40,60/40, respectively,
and the temperature factors of all atoms were restrained by using
the commands DELU/SIMU/ISOR.The bond lengths and bond angles of those
four tert-butyl groups were restrained by using DFIX.
;

# end Validation Reply Form
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0707P)^2^+2.9882P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9336
_refine_ls_number_parameters     554
_refine_ls_number_restraints     486
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.1102
_refine_ls_wR_factor_gt          0.1034
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.439
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001

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
N1 N 0.1700(2) 0.1780(4) -0.01347(18) 0.0393(8) Uani 1 1 d . . .
Eu1 Eu 0.279719(11) 0.01812(2) 0.058373(9) 0.03120(10) Uani 1 1 d . . .
Mn1 Mn 0.40292(4) 0.03567(5) -0.03269(3) 0.02791(15) Uani 1 1 d . . .
Mn2 Mn 0.51099(4) -0.02279(7) 0.13122(3) 0.03692(17) Uani 1 1 d . . .
C1 C 0.6261(3) 0.1946(4) -0.0142(2) 0.0367(9) Uani 1 1 d . . .
H1A H 0.6323 0.2337 -0.0510 0.044 Uiso 1 1 calc R . .
H1B H 0.6771 0.2060 0.0237 0.044 Uiso 1 1 calc R . .
C2 C 0.5819(3) 0.3812(4) 0.0171(3) 0.0531(13) Uani 1 1 d . . .
H2A H 0.6328 0.3831 0.0550 0.080 Uiso 1 1 calc R . .
H2B H 0.5397 0.4216 0.0266 0.080 Uiso 1 1 calc R . .
H2C H 0.5897 0.4187 -0.0189 0.080 Uiso 1 1 calc R . .
C3 C 0.5555(3) 0.2535(4) -0.0009(2) 0.0366(9) Uani 1 1 d . . .
C4 C 0.4745(3) 0.2540(4) -0.0617(2) 0.0414(10) Uani 1 1 d . . .
H4A H 0.4352 0.3037 -0.0526 0.050 Uiso 1 1 calc R . .
H4B H 0.4852 0.2895 -0.0975 0.050 Uiso 1 1 calc R . .
C5 C 0.5433(3) 0.1988(4) 0.0575(2) 0.0388(10) Uani 1 1 d . . .
H5A H 0.5933 0.2098 0.0962 0.047 Uiso 1 1 calc R . .
H5B H 0.4989 0.2398 0.0646 0.047 Uiso 1 1 calc R . .
C6 C 0.4343(4) 0.2756(7) 0.2053(3) 0.0783(18) Uani 1 1 d DU . .
C7 C 0.4381(8) 0.3903(10) 0.1642(6) 0.104(4) Uani 0.723(11) 1 d PDU A 1
H7A H 0.4288 0.3683 0.1200 0.156 Uiso 0.723(11) 1 calc PR A 1
H7B H 0.4915 0.4263 0.1841 0.156 Uiso 0.723(11) 1 calc PR A 1
H7C H 0.3962 0.4447 0.1639 0.156 Uiso 0.723(11) 1 calc PR A 1
C8 C 0.5230(7) 0.2379(14) 0.2439(7) 0.107(4) Uani 0.723(11) 1 d PDU A 1
H8A H 0.5581 0.2685 0.2233 0.160 Uiso 0.723(11) 1 calc PR A 1
H8B H 0.5262 0.1540 0.2449 0.160 Uiso 0.723(11) 1 calc PR A 1
H8C H 0.5409 0.2674 0.2878 0.160 Uiso 0.723(11) 1 calc PR A 1
C9 C 0.3893(8) 0.3081(13) 0.2463(6) 0.100(3) Uani 0.723(11) 1 d PDU A 1
H9A H 0.3578 0.3778 0.2292 0.150 Uiso 0.723(11) 1 calc PR A 1
H9B H 0.4279 0.3222 0.2902 0.150 Uiso 0.723(11) 1 calc PR A 1
H9C H 0.3527 0.2457 0.2464 0.150 Uiso 0.723(11) 1 calc PR A 1
C7' C 0.5231(14) 0.289(3) 0.2220(18) 0.091(5) Uani 0.277(11) 1 d PDU A 2
H7'A H 0.5321 0.3350 0.1892 0.137 Uiso 0.277(11) 1 calc PR A 2
H7'B H 0.5476 0.2128 0.2240 0.137 Uiso 0.277(11) 1 calc PR A 2
H7'C H 0.5479 0.3264 0.2638 0.137 Uiso 0.277(11) 1 calc PR A 2
C8' C 0.423(2) 0.217(3) 0.2680(12) 0.104(6) Uani 0.277(11) 1 d PDU A 2
H8'A H 0.4150 0.1339 0.2613 0.156 Uiso 0.277(11) 1 calc PR A 2
H8'B H 0.3755 0.2503 0.2732 0.156 Uiso 0.277(11) 1 calc PR A 2
H8'C H 0.4713 0.2312 0.3067 0.156 Uiso 0.277(11) 1 calc PR A 2
C9' C 0.381(2) 0.380(2) 0.1990(17) 0.108(5) Uani 0.277(11) 1 d PDU A 2
H9'A H 0.3773 0.4245 0.1610 0.162 Uiso 0.277(11) 1 calc PR A 2
H9'B H 0.4044 0.4282 0.2373 0.162 Uiso 0.277(11) 1 calc PR A 2
H9'C H 0.3266 0.3554 0.1944 0.162 Uiso 0.277(11) 1 calc PR A 2
C10 C 0.3897(3) 0.1870(5) 0.1525(2) 0.0427(10) Uani 1 1 d . A .
C11 C 0.2815(3) 0.2221(5) -0.0529(3) 0.0463(11) Uani 1 1 d . A .
H11A H 0.2512 0.1873 -0.0955 0.056 Uiso 1 1 calc R . .
H11B H 0.3158 0.2844 -0.0585 0.056 Uiso 1 1 calc R . .
C12 C 0.2212(3) 0.2717(5) -0.0252(3) 0.0473(11) Uani 1 1 d . . .
H12A H 0.2517 0.3117 0.0157 0.057 Uiso 1 1 calc R . .
H12B H 0.1855 0.3284 -0.0556 0.057 Uiso 1 1 calc R . .
C13 C 0.1291(3) 0.2227(5) 0.0295(3) 0.0485(12) Uani 1 1 d . . .
H13A H 0.0853 0.2765 0.0050 0.058 Uiso 1 1 calc R . .
H13B H 0.1691 0.2652 0.0660 0.058 Uiso 1 1 calc R . .
C14 C 0.0935(3) 0.1239(5) 0.0552(3) 0.0479(11) Uani 1 1 d . A .
H14A H 0.0736 0.1531 0.0877 0.058 Uiso 1 1 calc R . .
H14B H 0.0473 0.0891 0.0197 0.058 Uiso 1 1 calc R . .
C15 C 0.1096(3) 0.1308(6) -0.0758(3) 0.0533(13) Uani 1 1 d . . .
H15A H 0.1206 0.1641 -0.1120 0.064 Uiso 1 1 calc R . .
H15B H 0.0543 0.1541 -0.0806 0.064 Uiso 1 1 calc R . .
C16 C 0.1135(3) -0.0014(5) -0.0789(3) 0.0518(13) Uani 1 1 d . A .
H16A H 0.0890 -0.0357 -0.0504 0.062 Uiso 1 1 calc R . .
H16B H 0.0820 -0.0276 -0.1232 0.062 Uiso 1 1 calc R . .
C17 C 0.1595(3) -0.2212(5) 0.0578(3) 0.0508(12) Uani 1 1 d . A .
C18 C 0.1539(4) -0.3542(5) 0.0463(4) 0.0677(16) Uani 1 1 d DU . .
C19 C 0.1089(10) -0.4058(13) 0.0898(8) 0.090(3) Uani 0.585(12) 1 d PDU B 1
H19A H 0.1373 -0.3809 0.1344 0.134 Uiso 0.585(12) 1 calc PR B 1
H19B H 0.1092 -0.4897 0.0878 0.134 Uiso 0.585(12) 1 calc PR B 1
H19C H 0.0528 -0.3783 0.0739 0.134 Uiso 0.585(12) 1 calc PR B 1
C20 C 0.0946(9) -0.3699(13) -0.0230(6) 0.089(3) Uani 0.585(12) 1 d PDU B 1
H20A H 0.0402 -0.3840 -0.0239 0.134 Uiso 0.585(12) 1 calc PR B 1
H20B H 0.1116 -0.4353 -0.0421 0.134 Uiso 0.585(12) 1 calc PR B 1
H20C H 0.0940 -0.3004 -0.0476 0.134 Uiso 0.585(12) 1 calc PR B 1
C21 C 0.2340(9) -0.4113(16) 0.0893(10) 0.101(4) Uani 0.585(12) 1 d PDU B 1
H21A H 0.2391 -0.4091 0.1341 0.151 Uiso 0.585(12) 1 calc PR B 1
H21B H 0.2795 -0.3701 0.0851 0.151 Uiso 0.585(12) 1 calc PR B 1
H21C H 0.2344 -0.4912 0.0760 0.151 Uiso 0.585(12) 1 calc PR B 1
C19' C 0.0765(11) -0.4108(18) 0.0440(13) 0.092(4) Uani 0.415(12) 1 d PDU B 2
H19D H 0.0755 -0.4117 0.0871 0.139 Uiso 0.415(12) 1 calc PR B 2
H19E H 0.0742 -0.4897 0.0284 0.139 Uiso 0.415(12) 1 calc PR B 2
H19F H 0.0297 -0.3678 0.0150 0.139 Uiso 0.415(12) 1 calc PR B 2
C20' C 0.1535(16) -0.367(2) -0.0270(9) 0.106(5) Uani 0.415(12) 1 d PDU B 2
H20D H 0.1025 -0.3364 -0.0583 0.159 Uiso 0.415(12) 1 calc PR B 2
H20E H 0.1589 -0.4476 -0.0363 0.159 Uiso 0.415(12) 1 calc PR B 2
H20F H 0.1990 -0.3232 -0.0298 0.159 Uiso 0.415(12) 1 calc PR B 2
C21' C 0.2348(11) -0.4111(19) 0.0521(12) 0.081(4) Uani 0.415(12) 1 d PDU B 2
H21D H 0.2674 -0.4273 0.0973 0.122 Uiso 0.415(12) 1 calc PR B 2
H21E H 0.2646 -0.3590 0.0350 0.122 Uiso 0.415(12) 1 calc PR B 2
H21F H 0.2234 -0.4828 0.0276 0.122 Uiso 0.415(12) 1 calc PR B 2
C22 C 0.4089(3) -0.1287(5) 0.1971(2) 0.0486(12) Uani 1 1 d . A .
C23 C 0.4057(4) -0.1902(7) 0.2569(3) 0.0698(16) Uani 1 1 d DU . .
C24 C 0.4741(8) -0.1356(13) 0.3176(5) 0.097(3) Uani 0.667(9) 1 d PDU C 1
H24A H 0.5139 -0.0969 0.3044 0.146 Uiso 0.667(9) 1 calc PR C 1
H24B H 0.5011 -0.1961 0.3485 0.146 Uiso 0.667(9) 1 calc PR C 1
H24C H 0.4499 -0.0799 0.3374 0.146 Uiso 0.667(9) 1 calc PR C 1
C25 C 0.4288(9) -0.3156(10) 0.2562(6) 0.089(3) Uani 0.667(9) 1 d PDU C 1
H25A H 0.4878 -0.3222 0.2708 0.134 Uiso 0.667(9) 1 calc PR C 1
H25B H 0.4034 -0.3457 0.2124 0.134 Uiso 0.667(9) 1 calc PR C 1
H25C H 0.4100 -0.3596 0.2848 0.134 Uiso 0.667(9) 1 calc PR C 1
C26 C 0.3242(7) -0.1722(13) 0.2630(6) 0.088(3) Uani 0.667(9) 1 d PDU C 1
H26A H 0.3259 -0.1012 0.2867 0.132 Uiso 0.667(9) 1 calc PR C 1
H26B H 0.3132 -0.2371 0.2860 0.132 Uiso 0.667(9) 1 calc PR C 1
H26C H 0.2812 -0.1668 0.2201 0.132 Uiso 0.667(9) 1 calc PR C 1
C24' C 0.4772(14) -0.269(2) 0.2913(11) 0.084(4) Uani 0.333(9) 1 d PDU C 2
H24D H 0.5274 -0.2240 0.3064 0.126 Uiso 0.333(9) 1 calc PR C 2
H24E H 0.4801 -0.3284 0.2617 0.126 Uiso 0.333(9) 1 calc PR C 2
H24F H 0.4701 -0.3047 0.3281 0.126 Uiso 0.333(9) 1 calc PR C 2
C25' C 0.3900(17) -0.098(2) 0.2994(11) 0.096(4) Uani 0.333(9) 1 d PDU C 2
H25D H 0.4373 -0.0480 0.3168 0.144 Uiso 0.333(9) 1 calc PR C 2
H25E H 0.3802 -0.1354 0.3347 0.144 Uiso 0.333(9) 1 calc PR C 2
H25F H 0.3424 -0.0531 0.2737 0.144 Uiso 0.333(9) 1 calc PR C 2
C26' C 0.3240(13) -0.268(2) 0.2323(11) 0.094(5) Uani 0.333(9) 1 d PDU C 2
H26D H 0.3058 -0.2805 0.1859 0.142 Uiso 0.333(9) 1 calc PR C 2
H26E H 0.2814 -0.2286 0.2417 0.142 Uiso 0.333(9) 1 calc PR C 2
H26F H 0.3355 -0.3422 0.2544 0.142 Uiso 0.333(9) 1 calc PR C 2
C27 C 0.6954(3) 0.0518(5) 0.1784(2) 0.0425(10) Uani 1 1 d . A .
C28 C 0.7707(3) 0.1071(6) 0.2318(3) 0.0646(15) Uani 1 1 d DU . .
C29 C 0.7548(7) 0.1446(16) 0.2896(6) 0.093(3) Uani 0.672(11) 1 d PDU D 1
H29A H 0.7334 0.2230 0.2831 0.140 Uiso 0.672(11) 1 calc PR D 1
H29B H 0.8054 0.1423 0.3277 0.140 Uiso 0.672(11) 1 calc PR D 1
H29C H 0.7151 0.0931 0.2958 0.140 Uiso 0.672(11) 1 calc PR D 1
C30 C 0.7895(8) 0.2216(11) 0.1989(6) 0.095(3) Uani 0.672(11) 1 d PDU D 1
H30A H 0.7704 0.2106 0.1524 0.142 Uiso 0.672(11) 1 calc PR D 1
H30B H 0.8480 0.2361 0.2164 0.142 Uiso 0.672(11) 1 calc PR D 1
H30C H 0.7614 0.2872 0.2081 0.142 Uiso 0.672(11) 1 calc PR D 1
C31 C 0.8431(7) 0.0243(11) 0.2474(6) 0.075(3) Uani 0.672(11) 1 d PDU D 1
H31A H 0.8651 0.0296 0.2138 0.113 Uiso 0.672(11) 1 calc PR D 1
H31B H 0.8250 -0.0544 0.2494 0.113 Uiso 0.672(11) 1 calc PR D 1
H31C H 0.8853 0.0450 0.2888 0.113 Uiso 0.672(11) 1 calc PR D 1
C29' C 0.7734(17) 0.054(3) 0.3022(9) 0.090(5) Uani 0.328(11) 1 d PDU D 2
H29D H 0.7497 -0.0231 0.2953 0.136 Uiso 0.328(11) 1 calc PR D 2
H29E H 0.7422 0.1039 0.3191 0.136 Uiso 0.328(11) 1 calc PR D 2
H29F H 0.8297 0.0501 0.3329 0.136 Uiso 0.328(11) 1 calc PR D 2
C30' C 0.7528(13) 0.2300(17) 0.2442(12) 0.091(4) Uani 0.328(11) 1 d PDU D 2
H30D H 0.7465 0.2772 0.2067 0.137 Uiso 0.328(11) 1 calc PR D 2
H30E H 0.7977 0.2598 0.2818 0.137 Uiso 0.328(11) 1 calc PR D 2
H30F H 0.7027 0.2324 0.2522 0.137 Uiso 0.328(11) 1 calc PR D 2
C31' C 0.8513(12) 0.081(3) 0.2292(14) 0.084(5) Uani 0.328(11) 1 d PDU D 2
H31D H 0.8538 0.1135 0.1900 0.125 Uiso 0.328(11) 1 calc PR D 2
H31E H 0.8586 -0.0024 0.2292 0.125 Uiso 0.328(11) 1 calc PR D 2
H31F H 0.8944 0.1141 0.2667 0.125 Uiso 0.328(11) 1 calc PR D 2
O1 O 0.61550(17) 0.0716(3) -0.02817(14) 0.0318(6) Uani 1 1 d . . .
O2 O 0.43695(17) 0.1442(3) -0.08286(14) 0.0357(6) Uani 1 1 d . . .
O3 O 0.52396(16) 0.0766(3) 0.05009(13) 0.0306(6) Uani 1 1 d . . .
O4 O 0.3121(2) 0.1894(4) 0.12700(18) 0.0540(9) Uani 1 1 d . . .
O5 O 0.4292(2) 0.1140(3) 0.13308(17) 0.0485(8) Uani 1 1 d . . .
O6 O 0.33182(17) 0.1365(3) -0.00987(14) 0.0333(6) Uani 1 1 d . . .
O7 O 0.1977(2) -0.0397(3) -0.05888(16) 0.0440(8) Uani 1 1 d . . .
O8 O 0.1562(2) 0.0382(3) 0.0841(2) 0.0492(8) Uani 1 1 d . . .
O9 O 0.1037(3) -0.1708(4) 0.0697(3) 0.0742(13) Uani 1 1 d . . .
O10 O 0.2194(2) -0.1701(3) 0.0517(2) 0.0540(9) Uani 1 1 d . . .
O11 O 0.3458(2) -0.0767(4) 0.15947(19) 0.0615(11) Uani 1 1 d . . .
O12 O 0.4753(3) -0.1362(4) 0.1882(2) 0.0649(11) Uani 1 1 d . . .
O13 O 0.6320(2) 0.0356(4) 0.19083(17) 0.0505(9) Uani 1 1 d . . .
O14 O 0.70014(19) 0.0254(3) 0.12432(16) 0.0405(7) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.0292(17) 0.045(2) 0.045(2) 0.0020(16) 0.0160(15) 0.0114(15)
Eu1 0.02326(13) 0.03836(16) 0.03250(14) 0.00033(7) 0.01128(10) 0.00425(7)
Mn1 0.0228(3) 0.0325(3) 0.0294(3) 0.0024(2) 0.0111(2) 0.0057(2)
Mn2 0.0283(3) 0.0527(4) 0.0322(3) 0.0054(3) 0.0143(3) 0.0087(3)
C1 0.0311(19) 0.031(2) 0.052(2) -0.0003(18) 0.0200(18) 0.0025(16)
C2 0.047(3) 0.034(3) 0.080(4) -0.001(2) 0.026(3) 0.004(2)
C3 0.0306(19) 0.031(2) 0.050(2) 0.0006(18) 0.0176(18) 0.0042(16)
C4 0.036(2) 0.036(2) 0.053(3) 0.0125(19) 0.0173(19) 0.0079(18)
C5 0.037(2) 0.032(2) 0.051(2) -0.0086(18) 0.0204(19) 0.0025(17)
C6 0.052(3) 0.094(4) 0.084(4) -0.055(3) 0.021(3) -0.011(3)
C7 0.096(7) 0.081(6) 0.126(7) -0.041(5) 0.034(6) -0.020(5)
C8 0.067(5) 0.122(8) 0.098(7) -0.048(6) -0.004(5) -0.007(6)
C9 0.097(6) 0.120(7) 0.090(6) -0.059(5) 0.043(5) -0.006(5)
C7' 0.062(6) 0.105(10) 0.097(9) -0.040(8) 0.020(7) -0.025(7)
C8' 0.106(11) 0.120(11) 0.087(9) -0.043(8) 0.038(9) -0.020(10)
C9' 0.095(8) 0.104(9) 0.110(9) -0.046(8) 0.023(8) 0.002(7)
C10 0.036(2) 0.047(3) 0.046(2) -0.012(2) 0.0171(19) -0.0007(19)
C11 0.038(2) 0.046(3) 0.058(3) 0.016(2) 0.023(2) 0.017(2)
C12 0.042(2) 0.041(3) 0.064(3) 0.011(2) 0.026(2) 0.017(2)
C13 0.037(2) 0.052(3) 0.062(3) -0.005(2) 0.025(2) 0.014(2)
C14 0.034(2) 0.056(3) 0.060(3) -0.005(2) 0.025(2) 0.007(2)
C15 0.031(2) 0.076(4) 0.045(2) 0.003(2) 0.0053(19) 0.014(2)
C16 0.029(2) 0.080(4) 0.041(3) -0.014(2) 0.008(2) -0.004(2)
C17 0.040(2) 0.049(3) 0.062(3) 0.007(2) 0.017(2) -0.001(2)
C18 0.056(3) 0.045(3) 0.102(4) 0.002(3) 0.030(3) -0.007(2)
C19 0.098(7) 0.063(6) 0.111(7) 0.007(6) 0.044(6) -0.021(6)
C20 0.085(6) 0.076(6) 0.105(6) -0.018(5) 0.034(5) -0.014(6)
C21 0.080(6) 0.066(6) 0.136(9) 0.001(8) 0.019(6) 0.009(6)
C19' 0.080(6) 0.068(7) 0.124(8) -0.005(7) 0.033(6) -0.011(6)
C20' 0.111(10) 0.080(9) 0.117(9) -0.027(8) 0.034(7) -0.022(9)
C21' 0.067(6) 0.054(7) 0.122(9) -0.011(8) 0.034(7) 0.003(6)
C22 0.049(3) 0.059(3) 0.040(2) 0.009(2) 0.020(2) 0.004(2)
C23 0.065(3) 0.101(4) 0.056(3) 0.028(3) 0.037(2) 0.017(3)
C24 0.102(6) 0.130(7) 0.062(5) 0.011(5) 0.034(4) -0.004(6)
C25 0.099(7) 0.092(6) 0.086(6) 0.032(5) 0.046(5) 0.016(5)
C26 0.079(5) 0.126(7) 0.079(5) 0.030(5) 0.052(4) 0.016(5)
C24' 0.088(7) 0.103(8) 0.068(7) 0.032(6) 0.038(6) 0.016(6)
C25' 0.101(7) 0.118(8) 0.073(7) 0.014(6) 0.040(6) 0.015(7)
C26' 0.087(7) 0.119(9) 0.085(8) 0.030(7) 0.041(7) -0.005(7)
C27 0.029(2) 0.059(3) 0.036(2) -0.005(2) 0.0077(17) 0.009(2)
C28 0.039(2) 0.091(4) 0.055(3) -0.030(3) 0.008(2) -0.003(3)
C29 0.073(5) 0.132(7) 0.066(5) -0.047(5) 0.016(4) -0.006(6)
C30 0.082(6) 0.086(6) 0.092(6) -0.027(5) 0.006(5) -0.020(5)
C31 0.042(4) 0.096(7) 0.069(6) -0.008(5) -0.001(4) 0.005(4)
C29' 0.087(10) 0.111(10) 0.054(7) -0.024(8) 0.007(7) -0.031(10)
C30' 0.070(7) 0.092(7) 0.091(7) -0.027(6) 0.007(7) -0.010(6)
C31' 0.046(6) 0.107(9) 0.083(8) -0.020(8) 0.009(6) -0.004(7)
O1 0.0285(13) 0.0316(15) 0.0382(14) 0.0029(12) 0.0162(11) 0.0058(11)
O2 0.0286(14) 0.0404(17) 0.0383(15) 0.0089(12) 0.0132(12) 0.0081(12)
O3 0.0256(13) 0.0321(15) 0.0333(13) 0.0002(11) 0.0106(11) 0.0051(11)
O4 0.0346(16) 0.065(2) 0.058(2) -0.0194(18) 0.0135(15) 0.0009(16)
O5 0.0467(18) 0.053(2) 0.0518(19) -0.0062(16) 0.0260(15) 0.0070(16)
O6 0.0273(13) 0.0339(16) 0.0400(15) 0.0051(12) 0.0144(11) 0.0092(11)
O7 0.0303(15) 0.059(2) 0.0399(17) -0.0101(15) 0.0102(13) 0.0003(15)
O8 0.0353(17) 0.054(2) 0.064(2) 0.0016(17) 0.0259(17) 0.0057(15)
O9 0.053(2) 0.055(3) 0.132(4) 0.005(3) 0.055(3) 0.0014(19)
O10 0.0470(19) 0.044(2) 0.080(3) 0.0008(18) 0.0350(19) -0.0046(16)
O11 0.047(2) 0.080(3) 0.052(2) 0.024(2) 0.0133(17) 0.006(2)
O12 0.064(2) 0.082(3) 0.065(2) 0.030(2) 0.043(2) 0.020(2)
O13 0.0308(17) 0.083(3) 0.0346(16) -0.0069(16) 0.0098(14) 0.0038(16)
O14 0.0269(15) 0.057(2) 0.0349(16) -0.0082(13) 0.0093(13) 0.0022(13)

_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
N1 C15 1.479(6) . ?
N1 C12 1.482(6) . ?
N1 C13 1.483(6) . ?
N1 Eu1 2.685(4) . ?
Eu1 O11 2.350(4) . ?
Eu1 O10 2.376(4) . ?
Eu1 O4 2.407(4) . ?
Eu1 O1 2.409(3) 3_655 ?
Eu1 O6 2.449(3) . ?
Eu1 O8 2.449(3) . ?
Eu1 O7 2.522(3) . ?
Eu1 O5 2.731(4) . ?
Eu1 C10 2.948(5) . ?
Eu1 Mn1 3.4763(6) . ?
Eu1 Mn2 3.7686(7) . ?
Mn1 O6 1.901(3) . ?
Mn1 O2 1.906(3) . ?
Mn1 O1 1.937(3) 3_655 ?
Mn1 O3 1.952(3) 3_655 ?
Mn1 O14 2.245(3) 3_655 ?
Mn1 O3 2.254(3) . ?
Mn1 Mn2 3.0925(9) 3_655 ?
Mn2 O12 2.065(4) . ?
Mn2 O13 2.127(4) . ?
Mn2 O5 2.131(4) . ?
Mn2 O2 2.156(3) 3_655 ?
Mn2 O3 2.207(3) . ?
Mn2 Mn1 3.0925(9) 3_655 ?
C1 O1 1.436(5) . ?
C1 C3 1.533(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.536(7) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C5 1.522(7) . ?
C3 C4 1.535(6) . ?
C4 O2 1.411(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 O3 1.432(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7' 1.46(2) . ?
C6 C9 1.459(11) . ?
C6 C9' 1.49(2) . ?
C6 C10 1.515(7) . ?
C6 C8 1.519(12) . ?
C6 C7 1.612(14) . ?
C6 C8' 1.62(2) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C7' H7'A 0.9600 . ?
C7' H7'B 0.9600 . ?
C7' H7'C 0.9600 . ?
C8' H8'A 0.9600 . ?
C8' H8'B 0.9600 . ?
C8' H8'C 0.9600 . ?
C9' H9'A 0.9600 . ?
C9' H9'B 0.9600 . ?
C9' H9'C 0.9600 . ?
C10 O4 1.254(6) . ?
C10 O5 1.261(6) . ?
C11 O6 1.412(5) . ?
C11 C12 1.520(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.503(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 O8 1.426(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.515(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 O7 1.435(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 O9 1.246(7) . ?
C17 O10 1.252(6) . ?
C17 C18 1.537(8) . ?
C18 C20 1.496(13) . ?
C18 C21 1.508(14) . ?
C18 C19' 1.485(16) . ?
C18 C19 1.573(13) . ?
C18 C21' 1.519(16) . ?
C18 C20' 1.626(18) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C19' H19D 0.9600 . ?
C19' H19E 0.9600 . ?
C19' H19F 0.9600 . ?
C20' H20D 0.9600 . ?
C20' H20E 0.9600 . ?
C20' H20F 0.9600 . ?
C21' H21D 0.9600 . ?
C21' H21E 0.9600 . ?
C21' H21F 0.9600 . ?
C22 O11 1.249(6) . ?
C22 O12 1.253(6) . ?
C22 C23 1.518(7) . ?
C23 C24' 1.490(17) . ?
C23 C25' 1.502(19) . ?
C23 C25 1.490(13) . ?
C23 C26 1.499(11) . ?
C23 C24 1.546(13) . ?
C23 C26' 1.593(18) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C24' H24D 0.9600 . ?
C24' H24E 0.9600 . ?
C24' H24F 0.9600 . ?
C25' H25D 0.9600 . ?
C25' H25E 0.9600 . ?
C25' H25F 0.9600 . ?
C26' H26D 0.9600 . ?
C26' H26E 0.9600 . ?
C26' H26F 0.9600 . ?
C27 O13 1.257(6) . ?
C27 O14 1.265(6) . ?
C27 C28 1.529(7) . ?
C28 C31' 1.466(18) . ?
C28 C29 1.474(11) . ?
C28 C30' 1.488(18) . ?
C28 C31 1.513(11) . ?
C28 C30 1.591(13) . ?
C28 C29' 1.655(18) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C29' H29D 0.9600 . ?
C29' H29E 0.9600 . ?
C29' H29F 0.9600 . ?
C30' H30D 0.9600 . ?
C30' H30E 0.9600 . ?
C30' H30F 0.9600 . ?
C31' H31D 0.9600 . ?
C31' H31E 0.9600 . ?
C31' H31F 0.9600 . ?
O1 Mn1 1.937(3) 3_655 ?
O1 Eu1 2.409(3) 3_655 ?
O2 Mn2 2.156(3) 3_655 ?
O3 Mn1 1.952(3) 3_655 ?
O14 Mn1 2.245(3) 3_655 ?

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
C15 N1 C12 111.4(4) . . ?
C15 N1 C13 112.0(4) . . ?
C12 N1 C13 109.6(4) . . ?
C15 N1 Eu1 113.3(3) . . ?
C12 N1 Eu1 104.6(2) . . ?
C13 N1 Eu1 105.5(3) . . ?
O11 Eu1 O10 71.72(15) . . ?
O11 Eu1 O4 82.22(15) . . ?
O10 Eu1 O4 140.08(14) . . ?
O11 Eu1 O1 85.30(13) . 3_655 ?
O10 Eu1 O1 88.01(11) . 3_655 ?
O4 Eu1 O1 120.02(11) . 3_655 ?
O11 Eu1 O6 132.59(12) . . ?
O10 Eu1 O6 136.39(12) . . ?
O4 Eu1 O6 83.43(12) . . ?
O1 Eu1 O6 63.95(9) 3_655 . ?
O11 Eu1 O8 88.80(14) . . ?
O10 Eu1 O8 71.82(13) . . ?
O4 Eu1 O8 78.06(12) . . ?
O1 Eu1 O8 159.82(11) 3_655 . ?
O6 Eu1 O8 131.48(11) . . ?
O11 Eu1 O7 137.31(15) . . ?
O10 Eu1 O7 68.60(14) . . ?
O4 Eu1 O7 139.84(13) . . ?
O1 Eu1 O7 78.32(10) 3_655 . ?
O6 Eu1 O7 73.22(11) . . ?
O8 Eu1 O7 93.30(13) . . ?
O11 Eu1 N1 148.83(14) . . ?
O10 Eu1 N1 112.30(13) . . ?
O4 Eu1 N1 76.21(12) . . ?
O1 Eu1 N1 125.01(10) 3_655 . ?
O6 Eu1 N1 67.09(10) . . ?
O8 Eu1 N1 65.06(12) . . ?
O7 Eu1 N1 64.80(12) . . ?
O11 Eu1 O5 66.56(13) . . ?
O10 Eu1 O5 134.48(12) . . ?
O4 Eu1 O5 49.70(11) . . ?
O1 Eu1 O5 71.54(10) 3_655 . ?
O6 Eu1 O5 69.74(10) . . ?
O8 Eu1 O5 123.29(12) . . ?
O7 Eu1 O5 139.65(11) . . ?
N1 Eu1 O5 112.75(12) . . ?
O11 Eu1 C10 71.37(16) . . ?
O10 Eu1 C10 142.27(14) . . ?
O4 Eu1 C10 24.53(12) . . ?
O1 Eu1 C10 96.56(11) 3_655 . ?
O6 Eu1 C10 77.09(12) . . ?
O8 Eu1 C10 99.80(13) . . ?
O7 Eu1 C10 149.01(14) . . ?
N1 Eu1 C10 95.57(14) . . ?
O5 Eu1 C10 25.29(11) . . ?
O11 Eu1 Mn1 112.89(10) . . ?
O10 Eu1 Mn1 112.11(9) . . ?
O4 Eu1 Mn1 105.64(9) . . ?
O1 Eu1 Mn1 32.43(7) 3_655 . ?
O6 Eu1 Mn1 31.83(7) . . ?
O8 Eu1 Mn1 158.24(9) . . ?
O7 Eu1 Mn1 69.82(8) . . ?
N1 Eu1 Mn1 94.61(8) . . ?
O5 Eu1 Mn1 70.33(7) . . ?
C10 Eu1 Mn1 89.38(9) . . ?
O11 Eu1 Mn2 58.69(10) . . ?
O10 Eu1 Mn2 107.05(9) . . ?
O4 Eu1 Mn2 82.93(8) . . ?
O1 Eu1 Mn2 42.09(7) 3_655 . ?
O6 Eu1 Mn2 74.84(6) . . ?
O8 Eu1 Mn2 144.33(9) . . ?
O7 Eu1 Mn2 120.09(8) . . ?
N1 Eu1 Mn2 138.13(9) . . ?
O5 Eu1 Mn2 33.73(7) . . ?
C10 Eu1 Mn2 58.42(9) . . ?
Mn1 Eu1 Mn2 56.680(15) . . ?
O6 Mn1 O2 98.21(14) . . ?
O6 Mn1 O1 84.18(12) . 3_655 ?
O2 Mn1 O1 171.54(12) . 3_655 ?
O6 Mn1 O3 175.13(13) . 3_655 ?
O2 Mn1 O3 86.43(13) . 3_655 ?
O1 Mn1 O3 91.02(12) 3_655 3_655 ?
O6 Mn1 O14 92.67(12) . 3_655 ?
O2 Mn1 O14 89.98(13) . 3_655 ?
O1 Mn1 O14 98.03(13) 3_655 3_655 ?
O3 Mn1 O14 88.78(12) 3_655 3_655 ?
O6 Mn1 O3 99.56(11) . . ?
O2 Mn1 O3 86.03(12) . . ?
O1 Mn1 O3 85.57(11) 3_655 . ?
O3 Mn1 O3 79.23(12) 3_655 . ?
O14 Mn1 O3 167.56(11) 3_655 . ?
O6 Mn1 Mn2 139.62(9) . 3_655 ?
O2 Mn1 Mn2 43.52(10) . 3_655 ?
O1 Mn1 Mn2 135.70(9) 3_655 3_655 ?
O3 Mn1 Mn2 45.24(8) 3_655 3_655 ?
O14 Mn1 Mn2 77.87(9) 3_655 3_655 ?
O3 Mn1 Mn2 91.21(7) . 3_655 ?
O6 Mn1 Eu1 42.78(9) . . ?
O2 Mn1 Eu1 140.99(9) . . ?
O1 Mn1 Eu1 41.85(8) 3_655 . ?
O3 Mn1 Eu1 132.53(9) 3_655 . ?
O14 Mn1 Eu1 92.42(9) 3_655 . ?
O3 Mn1 Eu1 98.10(7) . . ?
Mn2 Mn1 Eu1 169.79(3) 3_655 . ?
O12 Mn2 O13 106.35(17) . . ?
O12 Mn2 O5 94.90(16) . . ?
O13 Mn2 O5 105.94(15) . . ?
O12 Mn2 O2 100.57(15) . 3_655 ?
O13 Mn2 O2 89.95(13) . 3_655 ?
O5 Mn2 O2 153.76(13) . 3_655 ?
O12 Mn2 O3 165.63(16) . . ?
O13 Mn2 O3 87.32(13) . . ?
O5 Mn2 O3 85.29(12) . . ?
O2 Mn2 O3 74.52(11) 3_655 . ?
O12 Mn2 Mn1 138.06(13) . 3_655 ?
O13 Mn2 Mn1 79.19(10) . 3_655 ?
O5 Mn2 Mn1 124.16(10) . 3_655 ?
O2 Mn2 Mn1 37.50(8) 3_655 3_655 ?
O3 Mn2 Mn1 38.91(7) . 3_655 ?
O12 Mn2 Eu1 79.12(11) . . ?
O13 Mn2 Eu1 151.26(11) . . ?
O5 Mn2 Eu1 45.37(10) . . ?
O2 Mn2 Eu1 117.23(8) 3_655 . ?
O3 Mn2 Eu1 91.03(7) . . ?
Mn1 Mn2 Eu1 116.06(2) 3_655 . ?
O1 C1 C3 115.1(3) . . ?
O1 C1 H1A 108.5 . . ?
C3 C1 H1A 108.5 . . ?
O1 C1 H1B 108.5 . . ?
C3 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C5 C3 C1 111.7(4) . . ?
C5 C3 C4 111.1(4) . . ?
C1 C3 C4 112.1(4) . . ?
C5 C3 C2 107.3(4) . . ?
C1 C3 C2 106.4(4) . . ?
C4 C3 C2 107.9(4) . . ?
O2 C4 C3 116.3(3) . . ?
O2 C4 H4A 108.2 . . ?
C3 C4 H4A 108.2 . . ?
O2 C4 H4B 108.2 . . ?
C3 C4 H4B 108.2 . . ?
H4A C4 H4B 107.4 . . ?
O3 C5 C3 114.1(4) . . ?
O3 C5 H5A 108.7 . . ?
C3 C5 H5A 108.7 . . ?
O3 C5 H5B 108.7 . . ?
C3 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C7' C6 C9 126.4(16) . . ?
C7' C6 C9' 121(2) . . ?
C9 C6 C9' 52.1(15) . . ?
C7' C6 C10 116.6(15) . . ?
C9 C6 C10 114.0(7) . . ?
C9' C6 C10 110.1(13) . . ?
C7' C6 C8 29.2(16) . . ?
C9 C6 C8 113.8(9) . . ?
C9' C6 C8 138.5(14) . . ?
C10 C6 C8 110.9(7) . . ?
C7' C6 C7 77.9(17) . . ?
C9 C6 C7 107.0(9) . . ?
C9' C6 C7 56.9(16) . . ?
C10 C6 C7 103.2(6) . . ?
C8 C6 C7 107.0(9) . . ?
C7' C6 C8' 107.2(19) . . ?
C9 C6 C8' 45.6(13) . . ?
C9' C6 C8' 97.7(18) . . ?
C10 C6 C8' 100.7(12) . . ?
C8 C6 C8' 80.7(14) . . ?
C7 C6 C8' 149.9(14) . . ?
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 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C7' H7'A 109.5 . . ?
C6 C7' H7'B 109.5 . . ?
H7'A C7' H7'B 109.5 . . ?
C6 C7' H7'C 109.5 . . ?
H7'A C7' H7'C 109.5 . . ?
H7'B C7' H7'C 109.5 . . ?
C6 C8' H8'A 109.5 . . ?
C6 C8' H8'B 109.5 . . ?
H8'A C8' H8'B 109.5 . . ?
C6 C8' H8'C 109.5 . . ?
H8'A C8' H8'C 109.5 . . ?
H8'B C8' H8'C 109.5 . . ?
C6 C9' H9'A 109.5 . . ?
C6 C9' H9'B 109.5 . . ?
H9'A C9' H9'B 109.5 . . ?
C6 C9' H9'C 109.4 . . ?
H9'A C9' H9'C 109.5 . . ?
H9'B C9' H9'C 109.5 . . ?
O4 C10 O5 120.1(4) . . ?
O4 C10 C6 118.8(4) . . ?
O5 C10 C6 121.1(4) . . ?
O4 C10 Eu1 52.8(2) . . ?
O5 C10 Eu1 67.7(3) . . ?
C6 C10 Eu1 170.1(4) . . ?
O6 C11 C12 109.7(4) . . ?
O6 C11 H11A 109.7 . . ?
C12 C11 H11A 109.7 . . ?
O6 C11 H11B 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
N1 C12 C11 111.2(4) . . ?
N1 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
N1 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
N1 C13 C14 110.8(4) . . ?
N1 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
O8 C14 C13 109.0(4) . . ?
O8 C14 H14A 109.9 . . ?
C13 C14 H14A 109.9 . . ?
O8 C14 H14B 109.9 . . ?
C13 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
N1 C15 C16 112.2(4) . . ?
N1 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
N1 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
O7 C16 C15 110.3(4) . . ?
O7 C16 H16A 109.6 . . ?
C15 C16 H16A 109.6 . . ?
O7 C16 H16B 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
O9 C17 O10 124.3(5) . . ?
O9 C17 C18 119.1(5) . . ?
O10 C17 C18 116.6(5) . . ?
C20 C18 C21 134.8(11) . . ?
C20 C18 C19' 69.4(11) . . ?
C21 C18 C19' 116.7(13) . . ?
C20 C18 C17 105.2(7) . . ?
C21 C18 C17 109.8(8) . . ?
C19' C18 C17 115.9(10) . . ?
C20 C18 C19 105.6(9) . . ?
C21 C18 C19 90.9(11) . . ?
C19' C18 C19 36.2(10) . . ?
C17 C18 C19 106.6(7) . . ?
C20 C18 C21' 107.0(12) . . ?
C21 C18 C21' 31.7(10) . . ?
C19' C18 C21' 128.7(13) . . ?
C17 C18 C21' 114.2(9) . . ?
C19 C18 C21' 117.3(12) . . ?
C20 C18 C20' 39.8(9) . . ?
C21 C18 C20' 103.7(13) . . ?
C19' C18 C20' 105.9(13) . . ?
C17 C18 C20' 103.0(9) . . ?
C19 C18 C20' 140.0(10) . . ?
C21' C18 C20' 72.1(13) . . ?
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 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C19' H19D 109.5 . . ?
C18 C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C18 C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C18 C20' H20D 109.5 . . ?
C18 C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C18 C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C18 C21' H21D 109.5 . . ?
C18 C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C18 C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
O11 C22 O12 124.4(5) . . ?
O11 C22 C23 118.8(5) . . ?
O12 C22 C23 116.8(5) . . ?
C24' C23 C25' 114.9(14) . . ?
C24' C23 C25 41.3(11) . . ?
C25' C23 C25 142.6(12) . . ?
C24' C23 C26 132.8(10) . . ?
C25' C23 C26 55.9(11) . . ?
C25 C23 C26 113.9(9) . . ?
C24' C23 C22 114.8(9) . . ?
C25' C23 C22 107.3(11) . . ?
C25 C23 C22 109.6(7) . . ?
C26 C23 C22 111.7(6) . . ?
C24' C23 C24 65.2(12) . . ?
C25' C23 C24 56.1(11) . . ?
C25 C23 C24 106.0(8) . . ?
C26 C23 C24 108.3(8) . . ?
C22 C23 C24 107.0(7) . . ?
C24' C23 C26' 107.8(15) . . ?
C25' C23 C26' 104.3(14) . . ?
C25 C23 C26' 70.8(12) . . ?
C26 C23 C26' 49.1(11) . . ?
C22 C23 C26' 106.9(9) . . ?
C24 C23 C26' 144.8(10) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C24' H24D 109.5 . . ?
C23 C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
C23 C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C23 C25' H25D 109.5 . . ?
C23 C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C23 C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
C23 C26' H26D 109.5 . . ?
C23 C26' H26E 109.5 . . ?
H26D C26' H26E 109.5 . . ?
C23 C26' H26F 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
O13 C27 O14 123.8(4) . . ?
O13 C27 C28 117.6(4) . . ?
O14 C27 C28 118.6(4) . . ?
C31' C28 C29 126.8(12) . . ?
C31' C28 C30' 118.4(15) . . ?
C29 C28 C30' 56.0(11) . . ?
C31' C28 C31 31.2(12) . . ?
C29 C28 C31 114.0(9) . . ?
C30' C28 C31 140.1(10) . . ?
C31' C28 C27 116.3(11) . . ?
C29 C28 C27 113.4(6) . . ?
C30' C28 C27 110.7(9) . . ?
C31 C28 C27 108.4(6) . . ?
C31' C28 C30 77.3(14) . . ?
C29 C28 C30 107.3(9) . . ?
C30' C28 C30 53.3(11) . . ?
C31 C28 C30 108.5(8) . . ?
C27 C28 C30 104.8(6) . . ?
C31' C28 C29' 106.4(15) . . ?
C29 C28 C29' 40.3(10) . . ?
C30' C28 C29' 96.0(14) . . ?
C31 C28 C29' 80.6(13) . . ?
C27 C28 C29' 106.2(9) . . ?
C30 C28 C29' 142.7(11) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C29' H29D 109.5 . . ?
C28 C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C28 C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C28 C30' H30D 109.5 . . ?
C28 C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C28 C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C28 C31' H31D 109.5 . . ?
C28 C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
C28 C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
C1 O1 Mn1 120.8(3) . 3_655 ?
C1 O1 Eu1 115.2(2) . 3_655 ?
Mn1 O1 Eu1 105.72(12) 3_655 3_655 ?
C4 O2 Mn1 126.5(3) . . ?
C4 O2 Mn2 120.4(3) . 3_655 ?
Mn1 O2 Mn2 98.97(14) . 3_655 ?
C5 O3 Mn1 121.3(2) . 3_655 ?
C5 O3 Mn2 120.1(3) . . ?
Mn1 O3 Mn2 95.85(12) 3_655 . ?
C5 O3 Mn1 113.7(2) . . ?
Mn1 O3 Mn1 100.77(12) 3_655 . ?
Mn2 O3 Mn1 101.24(11) . . ?
C10 O4 Eu1 102.6(3) . . ?
C10 O5 Mn2 162.4(3) . . ?
C10 O5 Eu1 87.0(3) . . ?
Mn2 O5 Eu1 100.89(14) . . ?
C11 O6 Mn1 122.9(3) . . ?
C11 O6 Eu1 120.9(3) . . ?
Mn1 O6 Eu1 105.39(13) . . ?
C16 O7 Eu1 110.4(3) . . ?
C14 O8 Eu1 123.9(3) . . ?
C17 O10 Eu1 141.9(4) . . ?
C22 O11 Eu1 147.1(4) . . ?
C22 O12 Mn2 124.6(4) . . ?
C27 O13 Mn2 131.6(3) . . ?
C27 O14 Mn1 127.2(3) . 3_655 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.996
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.098


data_compound5
_database_code_depnum_ccdc_archive 'CCDC 902730'
#TrackingRef '902726-902732.cif'

_database_code_depnum_ccdc_archive 'CCDC 902730'
#TrackingRef 'Compound 5.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
The four tert-butyl groups were each disordered into two positions
with occupancies of 57/43,60/40,60/40,60/40, respectively,
and the temperature factors of all atoms were restrained by using
the command DELU/SIMU/ISOR. The subsequent refinement gave good ellipsoid plot.

The bond lengths and bond angles of those four tert-butyl groups
were restrained by using DFIX.

All the hydrogens were added geometrically. The singly-deprotonated
triethanolamine ligands (H2tea C) were confirmed by the charge
consideration and bond-valence-sum (BVS) calculations, but no
difference fourier peak was found to be suitable for the definition
of the proton of H2tea- anions, and these four hydrogens were
calculated in the reported formula.

;
_chemical_name_common            
;
The four tert-butyl groups were each disordered into two
positions with occupancies of 57/43,60/40,60/40,60/40, respectively,
and the temperature factors of all atoms were restrained by using the
command DELU/SIMU/ISOR. The subsequent refinement gave good ellipsoid
plot. The bond lengths and bond angles of those four tert-butyl groups
were restrained by using DFIX. All the hydrogens were added geo
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H118 Gd2 Mn4 N2 O28'
_chemical_formula_sum            'C62 H118 Gd2 Mn4 N2 O28'
_chemical_formula_weight         1873.84
_symmetry_space_group_name_hall  '-P 2yn '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   17.518(4)
_cell_length_b                   11.443(2)
_cell_length_c                   22.076(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.838(3)
_cell_angle_gamma                90.00
_cell_volume                     4078.3(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1943
_cell_measurement_theta_min      2.0020
_cell_measurement_theta_max      27.4971

_exptl_crystal_description       PRISM
_exptl_crystal_colour            BROWN
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1904
_exptl_absorpt_coefficient_mu    2.276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3836
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku Corp., 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31158
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_sigmaI/netI    0.0821
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         27.49
_reflns_number_total             9128
_reflns_number_gt                6651
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
# start Validation Reply Form

_vrf_PLAT041_compound5           
;
PROBLEM: Calc. and Reported SumFormula Strings Differ ?



RESPONSE: The four hydrogens of singly-deprotonated triethanolamine
ligands(H2tea-) were not added , but they were calculated in the reported
formula.
;

# end Validation Reply Form

# start Validation Reply Form

_vrf_PLAT860_compound5           
;
PROBLEM: Note: Number of Least-Squares Restraints ....... 468

RESPONSE: The four tert-butyl groups were each disordered into two positions
with occupancies of 57/43,60/40,60/40,60/40, respectively,
and the temperature factors of all atoms were restrained by using
the commands DELU/SIMU/ISOR.The bond lengths and bond angles of those
four tert-butyl groups were restrained by using DFIX.
;

# end Validation Reply Form

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9128
_refine_ls_number_parameters     551
_refine_ls_number_restraints     468
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1172
_refine_ls_wR_factor_gt          0.1145
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.006
_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
Gd1 Gd 0.779819(12) 0.517938(19) 0.057616(10) 0.03371(9) Uani 1 1 d . . .
Mn1 Mn 0.90288(4) 0.53573(5) -0.03286(3) 0.02813(15) Uani 1 1 d . . .
Mn2 Mn 0.98898(4) 0.52305(6) -0.13123(3) 0.03731(17) Uani 1 1 d . . .
O1 O 0.9312(2) 0.6141(3) 0.13405(16) 0.0521(9) Uani 1 1 d . . .
O2 O 0.8125(2) 0.6865(3) 0.12645(16) 0.0570(9) Uani 1 1 d . . .
O3 O 0.7200(2) 0.3301(3) 0.05073(17) 0.0550(9) Uani 1 1 d . . .
O4 O 0.6042(2) 0.3292(3) 0.0686(2) 0.0807(13) Uani 1 1 d . . .
O5 O 0.79905(18) 0.4742(3) -0.12456(15) 0.0406(8) Uani 1 1 d . . .
O6 O 0.8675(2) 0.4652(3) -0.19144(16) 0.0494(9) Uani 1 1 d . . .
O7 O 1.0250(2) 0.6363(3) -0.18784(17) 0.0642(10) Uani 1 1 d . . .
O8 O 1.1546(2) 0.5770(4) -0.15801(17) 0.0632(10) Uani 1 1 d . . .
O9 O 1.11526(16) 0.5720(2) -0.02795(13) 0.0303(6) Uani 1 1 d . . .
O10 O 0.93644(16) 0.6444(2) -0.08335(13) 0.0351(7) Uani 1 1 d . . .
O11 O 1.02349(15) 0.5765(2) 0.04988(12) 0.0290(6) Uani 1 1 d . . .
O12 O 0.83161(16) 0.6360(2) -0.00998(14) 0.0333(6) Uani 1 1 d . . .
O13 O 0.6979(2) 0.4604(3) -0.05878(16) 0.0467(8) Uani 1 1 d . . .
O14 O 0.6577(2) 0.5358(3) 0.08385(19) 0.0530(9) Uani 1 1 d . . .
N1 N 0.6699(2) 0.6775(3) -0.01354(18) 0.0433(9) Uani 1 1 d . . .
C1 C 0.8894(3) 0.6856(4) 0.1520(2) 0.0455(12) Uani 1 1 d . A .
C2 C 0.9332(3) 0.7778(4) 0.2035(2) 0.0820(16) Uani 1 1 d DU . .
C3 C 0.9528(8) 0.8777(8) 0.1657(5) 0.110(4) Uani 0.495(5) 1 d PDU A 1
H3A H 0.9025 0.9174 0.1396 0.165 Uiso 0.495(5) 1 calc PR A 1
H3B H 0.9780 0.8466 0.1376 0.165 Uiso 0.495(5) 1 calc PR A 1
H3C H 0.9901 0.9316 0.1962 0.165 Uiso 0.495(5) 1 calc PR A 1
C4 C 1.0139(5) 0.7282(11) 0.2540(5) 0.109(4) Uani 0.495(5) 1 d PDU A 1
H4A H 1.0017 0.6622 0.2756 0.164 Uiso 0.495(5) 1 calc PR A 1
H4B H 1.0414 0.7872 0.2860 0.164 Uiso 0.495(5) 1 calc PR A 1
H4C H 1.0491 0.7041 0.2322 0.164 Uiso 0.495(5) 1 calc PR A 1
C5 C 0.8791(6) 0.8235(10) 0.2386(5) 0.092(3) Uani 0.495(5) 1 d PDU A 1
H5A H 0.8738 0.7643 0.2674 0.137 Uiso 0.495(5) 1 calc PR A 1
H5B H 0.8253 0.8433 0.2066 0.137 Uiso 0.495(5) 1 calc PR A 1
H5C H 0.9043 0.8918 0.2636 0.137 Uiso 0.495(5) 1 calc PR A 1
C3' C 0.9039(7) 0.8981(7) 0.1732(6) 0.129(4) Uani 0.505(5) 1 d PDU A 2
H3'A H 0.8900 0.9452 0.2034 0.193 Uiso 0.505(5) 1 calc PR A 2
H3'B H 0.8559 0.8892 0.1331 0.193 Uiso 0.505(5) 1 calc PR A 2
H3'C H 0.9472 0.9353 0.1639 0.193 Uiso 0.505(5) 1 calc PR A 2
C4' C 1.0277(3) 0.7717(11) 0.2294(5) 0.083(3) Uani 0.505(5) 1 d PDU A 2
H4'A H 1.0470 0.7074 0.2595 0.125 Uiso 0.505(5) 1 calc PR A 2
H4'B H 1.0509 0.8432 0.2518 0.125 Uiso 0.505(5) 1 calc PR A 2
H4'C H 1.0447 0.7607 0.1934 0.125 Uiso 0.505(5) 1 calc PR A 2
C5' C 0.9048(7) 0.7571(12) 0.2600(4) 0.106(3) Uani 0.505(5) 1 d PDU A 2
H5'A H 0.9157 0.6775 0.2745 0.159 Uiso 0.505(5) 1 calc PR A 2
H5'B H 0.8465 0.7722 0.2451 0.159 Uiso 0.505(5) 1 calc PR A 2
H5'C H 0.9344 0.8086 0.2958 0.159 Uiso 0.505(5) 1 calc PR A 2
C6 C 0.6586(3) 0.2794(5) 0.0561(3) 0.0564(14) Uani 1 1 d . A .
C7 C 0.6529(3) 0.1476(4) 0.0445(2) 0.0756(15) Uani 1 1 d DU . .
C8 C 0.7337(4) 0.0892(10) 0.0497(5) 0.085(3) Uani 0.495(5) 1 d PDU A 1
H8A H 0.7678 0.0753 0.0950 0.128 Uiso 0.495(5) 1 calc PR A 1
H8B H 0.7625 0.1394 0.0307 0.128 Uiso 0.495(5) 1 calc PR A 1
H8C H 0.7216 0.0162 0.0264 0.128 Uiso 0.495(5) 1 calc PR A 1
C9 C 0.5880(5) 0.1345(10) -0.0256(3) 0.092(3) Uani 0.495(5) 1 d PDU A 1
H9B H 0.5355 0.1150 -0.0241 0.137 Uiso 0.495(5) 1 calc PR A 1
H9C H 0.6047 0.0735 -0.0477 0.137 Uiso 0.495(5) 1 calc PR A 1
H9D H 0.5833 0.2067 -0.0489 0.137 Uiso 0.495(5) 1 calc PR A 1
C10 C 0.6212(7) 0.0900(10) 0.0928(4) 0.086(3) Uani 0.495(5) 1 d PDU A 1
H10A H 0.6548 0.1142 0.1367 0.129 Uiso 0.495(5) 1 calc PR A 1
H10B H 0.6240 0.0065 0.0896 0.129 Uiso 0.495(5) 1 calc PR A 1
H10C H 0.5648 0.1129 0.0824 0.129 Uiso 0.495(5) 1 calc PR A 1
C8' C 0.7336(6) 0.0935(12) 0.0924(5) 0.099(3) Uani 0.505(5) 1 d PDU A 2
H8'A H 0.7380 0.1054 0.1367 0.148 Uiso 0.505(5) 1 calc PR A 2
H8'B H 0.7798 0.1299 0.0867 0.148 Uiso 0.505(5) 1 calc PR A 2
H8'C H 0.7338 0.0113 0.0839 0.148 Uiso 0.505(5) 1 calc PR A 2
C9' C 0.6447(8) 0.1262(12) -0.0262(3) 0.123(4) Uani 0.505(5) 1 d PDU A 2
H9'A H 0.6872 0.1687 -0.0341 0.184 Uiso 0.505(5) 1 calc PR A 2
H9'B H 0.5913 0.1522 -0.0561 0.184 Uiso 0.505(5) 1 calc PR A 2
H9'C H 0.6506 0.0442 -0.0325 0.184 Uiso 0.505(5) 1 calc PR A 2
C10' C 0.5796(7) 0.0920(12) 0.0550(7) 0.101(3) Uani 0.505(5) 1 d PDU A 2
H10D H 0.5896 0.0935 0.1009 0.151 Uiso 0.505(5) 1 calc PR A 2
H10E H 0.5731 0.0126 0.0398 0.151 Uiso 0.505(5) 1 calc PR A 2
H10F H 0.5300 0.1351 0.0308 0.151 Uiso 0.505(5) 1 calc PR A 2
C11 C 0.8041(3) 0.4489(4) -0.1791(2) 0.0424(11) Uani 1 1 d . A .
C12 C 0.7283(3) 0.3907(4) -0.2321(2) 0.0674(14) Uani 1 1 d DU . .
C13 C 0.7509(8) 0.3384(10) -0.2868(5) 0.088(3) Uani 0.495(5) 1 d PDU A 1
H13A H 0.7633 0.2569 -0.2782 0.132 Uiso 0.495(5) 1 calc PR A 1
H13B H 0.7984 0.3782 -0.2882 0.132 Uiso 0.495(5) 1 calc PR A 1
H13C H 0.7051 0.3474 -0.3282 0.132 Uiso 0.495(5) 1 calc PR A 1
C14 C 0.7053(7) 0.2922(7) -0.1953(5) 0.084(3) Uani 0.495(5) 1 d PDU A 1
H14A H 0.7128 0.3186 -0.1521 0.126 Uiso 0.495(5) 1 calc PR A 1
H14B H 0.7402 0.2258 -0.1919 0.126 Uiso 0.495(5) 1 calc PR A 1
H14C H 0.6485 0.2706 -0.2189 0.126 Uiso 0.495(5) 1 calc PR A 1
C15 C 0.6610(6) 0.4848(8) -0.2514(7) 0.068(3) Uani 0.495(5) 1 d PDU A 1
H15A H 0.6381 0.4898 -0.2185 0.102 Uiso 0.495(5) 1 calc PR A 1
H15B H 0.6180 0.4649 -0.2929 0.102 Uiso 0.495(5) 1 calc PR A 1
H15C H 0.6846 0.5588 -0.2551 0.102 Uiso 0.495(5) 1 calc PR A 1
C13' C 0.7307(9) 0.4191(11) -0.2991(4) 0.100(3) Uani 0.505(5) 1 d PDU A 2
H13D H 0.7494 0.4980 -0.2989 0.150 Uiso 0.505(5) 1 calc PR A 2
H13E H 0.6762 0.4106 -0.3327 0.150 Uiso 0.505(5) 1 calc PR A 2
H13F H 0.7681 0.3664 -0.3076 0.150 Uiso 0.505(5) 1 calc PR A 2
C14' C 0.7308(7) 0.2583(4) -0.2224(6) 0.111(3) Uani 0.505(5) 1 d PDU A 2
H14D H 0.7273 0.2406 -0.1810 0.167 Uiso 0.505(5) 1 calc PR A 2
H14E H 0.7818 0.2280 -0.2227 0.167 Uiso 0.505(5) 1 calc PR A 2
H14F H 0.6850 0.2231 -0.2573 0.167 Uiso 0.505(5) 1 calc PR A 2
C15' C 0.6460(5) 0.4389(10) -0.2340(8) 0.082(3) Uani 0.505(5) 1 d PDU A 2
H15D H 0.6400 0.4198 -0.1937 0.123 Uiso 0.505(5) 1 calc PR A 2
H15E H 0.6012 0.4048 -0.2703 0.123 Uiso 0.505(5) 1 calc PR A 2
H15F H 0.6450 0.5222 -0.2392 0.123 Uiso 0.505(5) 1 calc PR A 2
C16 C 1.0922(3) 0.6299(5) -0.1962(2) 0.0535(13) Uani 1 1 d . A .
C17 C 1.0958(3) 0.6880(4) -0.2561(2) 0.0752(15) Uani 1 1 d DU . .
C18 C 1.0220(5) 0.7680(9) -0.2919(5) 0.098(3) Uani 0.495(5) 1 d PDU A 1
H18A H 1.0312 0.8428 -0.2705 0.147 Uiso 0.495(5) 1 calc PR A 1
H18B H 0.9725 0.7337 -0.2909 0.147 Uiso 0.495(5) 1 calc PR A 1
H18C H 1.0161 0.7778 -0.3367 0.147 Uiso 0.495(5) 1 calc PR A 1
C19 C 1.1759(4) 0.7595(10) -0.2328(6) 0.109(3) Uani 0.495(5) 1 d PDU A 1
H19A H 1.1951 0.7719 -0.1862 0.164 Uiso 0.495(5) 1 calc PR A 1
H19B H 1.1656 0.8335 -0.2550 0.164 Uiso 0.495(5) 1 calc PR A 1
H19C H 1.2173 0.7178 -0.2426 0.164 Uiso 0.495(5) 1 calc PR A 1
C20 C 1.0999(8) 0.5915(8) -0.3026(5) 0.116(4) Uani 0.495(5) 1 d PDU A 1
H20A H 1.1530 0.5538 -0.2844 0.174 Uiso 0.495(5) 1 calc PR A 1
H20B H 1.0924 0.6250 -0.3445 0.174 Uiso 0.495(5) 1 calc PR A 1
H20C H 1.0571 0.5352 -0.3083 0.174 Uiso 0.495(5) 1 calc PR A 1
C18' C 1.0772(6) 0.8182(5) -0.2540(5) 0.083(3) Uani 0.505(5) 1 d PDU A 2
H18D H 1.1202 0.8538 -0.2170 0.124 Uiso 0.505(5) 1 calc PR A 2
H18E H 1.0251 0.8276 -0.2498 0.124 Uiso 0.505(5) 1 calc PR A 2
H18F H 1.0748 0.8549 -0.2938 0.124 Uiso 0.505(5) 1 calc PR A 2
C19' C 1.1792(4) 0.6725(9) -0.2622(5) 0.081(3) Uani 0.505(5) 1 d PDU A 2
H19D H 1.2226 0.7018 -0.2233 0.122 Uiso 0.505(5) 1 calc PR A 2
H19E H 1.1789 0.7149 -0.2998 0.122 Uiso 0.505(5) 1 calc PR A 2
H19F H 1.1884 0.5911 -0.2674 0.122 Uiso 0.505(5) 1 calc PR A 2
C20' C 1.0274(5) 0.6312(9) -0.3151(4) 0.095(3) Uani 0.505(5) 1 d PDU A 2
H20D H 0.9834 0.6056 -0.3025 0.142 Uiso 0.505(5) 1 calc PR A 2
H20E H 1.0496 0.5653 -0.3296 0.142 Uiso 0.505(5) 1 calc PR A 2
H20F H 1.0061 0.6870 -0.3501 0.142 Uiso 0.505(5) 1 calc PR A 2
C21 C 0.9742(3) 0.7534(4) -0.0615(2) 0.0405(11) Uani 1 1 d . . .
H21A H 0.9349 0.8027 -0.0523 0.049 Uiso 1 1 calc R . .
H21B H 0.9847 0.7895 -0.0972 0.049 Uiso 1 1 calc R . .
C22 C 1.1262(3) 0.6945(3) -0.0139(2) 0.0380(10) Uani 1 1 d . . .
H22A H 1.1323 0.7336 -0.0508 0.046 Uiso 1 1 calc R . .
H22B H 1.1773 0.7057 0.0242 0.046 Uiso 1 1 calc R . .
C23 C 1.0554(2) 0.7534(4) -0.0006(2) 0.0361(10) Uani 1 1 d . . .
C24 C 1.0827(3) 0.8818(4) 0.0176(3) 0.0544(13) Uani 1 1 d . . .
H24A H 1.0405 0.9229 0.0268 0.082 Uiso 1 1 calc R . .
H24B H 1.0909 0.9189 -0.0184 0.082 Uiso 1 1 calc R . .
H24C H 1.1335 0.8834 0.0558 0.082 Uiso 1 1 calc R . .
C25 C 1.0435(3) 0.6987(4) 0.0579(2) 0.0382(10) Uani 1 1 d . . .
H25A H 1.0940 0.7090 0.0967 0.046 Uiso 1 1 calc R . .
H25B H 0.9996 0.7399 0.0653 0.046 Uiso 1 1 calc R . .
C26 C 0.7214(3) 0.7706(4) -0.0247(3) 0.0511(13) Uani 1 1 d . . .
H26A H 0.7526 0.8095 0.0166 0.061 Uiso 1 1 calc R . .
H26B H 0.6859 0.8282 -0.0547 0.061 Uiso 1 1 calc R . .
C27 C 0.7810(3) 0.7205(4) -0.0531(2) 0.0465(12) Uani 1 1 d . . .
H27A H 0.7500 0.6852 -0.0956 0.056 Uiso 1 1 calc R . .
H27B H 0.8150 0.7826 -0.0593 0.056 Uiso 1 1 calc R . .
C28 C 0.6099(3) 0.6309(5) -0.0757(2) 0.0574(14) Uani 1 1 d . . .
H28A H 0.6210 0.6643 -0.1118 0.069 Uiso 1 1 calc R . .
H28B H 0.5546 0.6545 -0.0807 0.069 Uiso 1 1 calc R . .
C29 C 0.6129(3) 0.4980(5) -0.0794(3) 0.0557(15) Uani 1 1 d . . .
H29A H 0.5882 0.4635 -0.0512 0.067 Uiso 1 1 calc R . .
H29B H 0.5816 0.4725 -0.1242 0.067 Uiso 1 1 calc R . .
C30 C 0.6289(3) 0.7213(4) 0.0300(2) 0.0484(12) Uani 1 1 d . . .
H30A H 0.6689 0.7632 0.0669 0.058 Uiso 1 1 calc R . .
H30B H 0.5850 0.7753 0.0057 0.058 Uiso 1 1 calc R . .
C31 C 0.5939(3) 0.6236(5) 0.0546(3) 0.0524(13) Uani 1 1 d . . .
H31A H 0.5740 0.6521 0.0872 0.063 Uiso 1 1 calc R . .
H31B H 0.5476 0.5895 0.0187 0.063 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Gd1 0.02850(15) 0.04183(15) 0.03426(14) 0.00040(9) 0.01597(11) 0.00467(9)
Mn1 0.0248(3) 0.0340(3) 0.0295(3) 0.0026(3) 0.0147(3) 0.0060(3)
Mn2 0.0312(4) 0.0537(4) 0.0320(4) 0.0059(3) 0.0177(3) 0.0085(3)
O1 0.060(2) 0.056(2) 0.055(2) -0.0063(17) 0.0379(17) 0.0087(17)
O2 0.036(2) 0.077(3) 0.052(2) -0.0215(19) 0.0106(16) -0.0028(18)
O3 0.051(2) 0.051(2) 0.074(2) 0.0016(19) 0.0359(19) -0.0046(17)
O4 0.058(3) 0.063(2) 0.146(4) 0.013(3) 0.067(3) 0.007(2)
O5 0.0275(17) 0.058(2) 0.0361(18) -0.0079(15) 0.0116(14) 0.0024(14)
O6 0.0356(19) 0.079(2) 0.0352(18) -0.0058(16) 0.0152(15) 0.0017(16)
O7 0.063(2) 0.082(3) 0.065(2) 0.026(2) 0.044(2) 0.020(2)
O8 0.055(2) 0.081(3) 0.054(2) 0.021(2) 0.0207(19) 0.005(2)
O9 0.0285(15) 0.0293(14) 0.0397(16) 0.0014(13) 0.0204(12) 0.0047(12)
O10 0.0326(16) 0.0407(17) 0.0353(16) 0.0067(13) 0.0167(13) 0.0058(13)
O11 0.0269(15) 0.0337(15) 0.0295(15) -0.0004(12) 0.0143(12) 0.0029(12)
O12 0.0352(16) 0.0331(15) 0.0358(16) 0.0046(13) 0.0184(13) 0.0122(13)
O13 0.0405(19) 0.058(2) 0.0419(19) -0.0116(16) 0.0162(15) 0.0022(16)
O14 0.041(2) 0.062(2) 0.067(2) 0.0008(19) 0.0330(18) 0.0058(17)
N1 0.033(2) 0.055(2) 0.044(2) 0.0030(19) 0.0176(18) 0.0120(18)
C1 0.047(3) 0.049(3) 0.046(3) -0.008(2) 0.023(2) 0.003(2)
C2 0.070(3) 0.100(4) 0.078(4) -0.046(3) 0.032(3) -0.008(3)
C3 0.120(9) 0.092(7) 0.133(8) -0.039(6) 0.065(6) -0.027(6)
C4 0.085(5) 0.127(7) 0.091(7) -0.038(5) 0.008(5) -0.005(6)
C5 0.098(6) 0.102(7) 0.086(6) -0.054(5) 0.048(5) -0.001(5)
C3' 0.128(7) 0.096(6) 0.136(7) -0.038(5) 0.022(6) -0.007(6)
C4' 0.068(5) 0.114(7) 0.066(6) -0.034(5) 0.026(4) -0.028(5)
C5' 0.097(6) 0.132(7) 0.100(6) -0.054(5) 0.049(5) -0.018(6)
C6 0.052(3) 0.050(3) 0.068(4) 0.011(3) 0.024(3) -0.002(3)
C7 0.067(3) 0.055(3) 0.106(4) -0.002(3) 0.034(3) -0.007(3)
C8 0.076(5) 0.060(5) 0.121(7) -0.011(6) 0.040(5) 0.005(5)
C9 0.088(6) 0.079(6) 0.109(5) -0.023(5) 0.040(5) -0.005(6)
C10 0.079(6) 0.067(5) 0.109(6) 0.000(6) 0.034(5) -0.020(5)
C8' 0.081(5) 0.070(5) 0.131(7) -0.003(6) 0.025(5) 0.009(5)
C9' 0.141(9) 0.097(7) 0.122(6) -0.028(7) 0.042(6) -0.008(8)
C10' 0.082(5) 0.076(6) 0.133(7) 0.000(6) 0.028(5) -0.016(5)
C11 0.028(2) 0.058(3) 0.037(3) -0.004(2) 0.008(2) 0.012(2)
C12 0.053(3) 0.090(3) 0.059(3) -0.030(3) 0.021(2) -0.003(3)
C13 0.077(5) 0.113(6) 0.069(5) -0.060(5) 0.024(4) -0.006(5)
C14 0.082(6) 0.079(5) 0.084(6) -0.042(5) 0.025(4) -0.022(5)
C15 0.034(5) 0.097(6) 0.069(6) -0.016(5) 0.016(4) -0.008(4)
C13' 0.089(7) 0.137(8) 0.065(5) -0.053(6) 0.020(5) -0.022(7)
C14' 0.097(5) 0.094(5) 0.107(6) -0.043(5) 0.000(5) -0.009(5)
C15' 0.043(5) 0.113(6) 0.080(6) -0.026(6) 0.014(4) -0.008(5)
C16 0.060(3) 0.064(3) 0.045(3) 0.016(3) 0.029(3) 0.015(3)
C17 0.073(3) 0.109(4) 0.064(3) 0.026(3) 0.049(3) 0.018(3)
C18 0.102(6) 0.114(6) 0.089(6) 0.046(5) 0.049(5) 0.029(5)
C19 0.103(5) 0.134(7) 0.096(6) 0.033(6) 0.044(5) 0.004(5)
C20 0.132(7) 0.136(7) 0.086(6) 0.006(5) 0.048(6) 0.027(6)
C18' 0.088(6) 0.092(5) 0.080(6) 0.037(5) 0.045(5) 0.011(5)
C19' 0.082(5) 0.121(7) 0.072(5) 0.031(5) 0.065(4) 0.019(5)
C20' 0.103(6) 0.128(6) 0.066(5) 0.008(5) 0.047(5) 0.006(6)
C21 0.036(3) 0.038(2) 0.049(3) 0.011(2) 0.018(2) 0.008(2)
C22 0.037(2) 0.032(2) 0.052(3) 0.001(2) 0.024(2) 0.0062(19)
C23 0.035(2) 0.032(2) 0.046(3) 0.001(2) 0.020(2) 0.0020(19)
C24 0.049(3) 0.033(2) 0.085(4) -0.002(3) 0.031(3) 0.003(2)
C25 0.037(3) 0.036(2) 0.049(3) -0.006(2) 0.025(2) 0.0058(19)
C26 0.050(3) 0.046(3) 0.067(3) 0.009(3) 0.033(3) 0.018(2)
C27 0.039(3) 0.049(3) 0.061(3) 0.019(2) 0.029(2) 0.020(2)
C28 0.040(3) 0.082(4) 0.048(3) 0.007(3) 0.014(2) 0.019(3)
C29 0.036(3) 0.086(4) 0.046(3) -0.019(3) 0.016(2) -0.013(3)
C30 0.035(3) 0.052(3) 0.061(3) -0.007(3) 0.022(2) 0.015(2)
C31 0.040(3) 0.068(3) 0.060(3) -0.005(3) 0.031(3) 0.012(3)

_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
Gd1 O8 2.332(4) 3_765 ?
Gd1 O3 2.369(3) . ?
Gd1 O2 2.384(3) . ?
Gd1 O9 2.408(2) 3_765 ?
Gd1 O14 2.433(3) . ?
Gd1 O12 2.435(3) . ?
Gd1 O13 2.497(3) . ?
Gd1 N1 2.676(4) . ?
Gd1 O1 2.760(3) . ?
Gd1 C1 2.933(5) . ?
Gd1 Mn1 3.4671(8) . ?
Mn1 O12 1.903(3) . ?
Mn1 O10 1.909(3) . ?
Mn1 O9 1.938(3) 3_765 ?
Mn1 O11 1.957(3) 3_765 ?
Mn1 O11 2.241(3) . ?
Mn1 O5 2.246(3) . ?
Mn1 Mn2 3.0911(10) . ?
Mn2 O7 2.062(3) . ?
Mn2 O1 2.120(3) 3_765 ?
Mn2 O6 2.130(3) . ?
Mn2 O10 2.156(3) . ?
Mn2 O11 2.208(3) 3_765 ?
O1 C1 1.260(5) . ?
O1 Mn2 2.120(3) 3_765 ?
O2 C1 1.242(5) . ?
O3 C6 1.267(6) . ?
O4 C6 1.230(6) . ?
O5 C11 1.275(5) . ?
O6 C11 1.255(5) . ?
O7 C16 1.262(5) . ?
O8 C16 1.247(6) . ?
O8 Gd1 2.332(4) 3_765 ?
O9 C22 1.432(5) . ?
O9 Mn1 1.938(3) 3_765 ?
O9 Gd1 2.409(2) 3_765 ?
O10 C21 1.407(5) . ?
O11 C25 1.436(5) . ?
O11 Mn1 1.957(3) 3_765 ?
O11 Mn2 2.208(3) 3_765 ?
O12 C27 1.404(5) . ?
O13 C29 1.444(6) . ?
O14 C31 1.454(6) . ?
N1 C28 1.467(6) . ?
N1 C30 1.493(5) . ?
N1 C26 1.477(6) . ?
C1 C2 1.522(6) . ?
C2 C3' 1.5296(11) . ?
C2 C5 1.5296(11) . ?
C2 C4 1.5291(11) . ?
C2 C5' 1.5297(11) . ?
C2 C4' 1.5297(11) . ?
C2 C3 1.5307(11) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C3' H3'A 0.9600 . ?
C3' H3'B 0.9600 . ?
C3' H3'C 0.9600 . ?
C4' H4'A 0.9600 . ?
C4' H4'B 0.9600 . ?
C4' H4'C 0.9600 . ?
C5' H5'A 0.9600 . ?
C5' H5'B 0.9600 . ?
C5' H5'C 0.9600 . ?
C6 C7 1.526(7) . ?
C7 C10' 1.5294(11) . ?
C7 C9 1.5303(11) . ?
C7 C8 1.5296(11) . ?
C7 C8' 1.5300(11) . ?
C7 C10 1.5300(11) . ?
C7 C9' 1.5296(11) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 H9D 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C8' H8'A 0.9600 . ?
C8' H8'B 0.9600 . ?
C8' H8'C 0.9600 . ?
C9' H9'A 0.9600 . ?
C9' H9'B 0.9600 . ?
C9' H9'C 0.9600 . ?
C10' H10D 0.9600 . ?
C10' H10E 0.9600 . ?
C10' H10F 0.9600 . ?
C11 C12 1.539(6) . ?
C12 C14' 1.5291(11) . ?
C12 C13 1.5304(11) . ?
C12 C15' 1.5293(11) . ?
C12 C15 1.5304(11) . ?
C12 C14 1.5316(11) . ?
C12 C13' 1.5303(11) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C13' H13D 0.9600 . ?
C13' H13E 0.9600 . ?
C13' H13F 0.9600 . ?
C14' H14D 0.9600 . ?
C14' H14E 0.9600 . ?
C14' H14F 0.9600 . ?
C15' H15D 0.9600 . ?
C15' H15E 0.9600 . ?
C15' H15F 0.9600 . ?
C16 C17 1.503(6) . ?
C17 C19' 1.5293(11) . ?
C17 C18' 1.5294(11) . ?
C17 C18 1.5296(11) . ?
C17 C20 1.5295(11) . ?
C17 C19 1.5307(11) . ?
C17 C20' 1.5309(11) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C18' H18D 0.9600 . ?
C18' H18E 0.9600 . ?
C18' H18F 0.9600 . ?
C19' H19D 0.9600 . ?
C19' H19E 0.9600 . ?
C19' H19F 0.9600 . ?
C20' H20D 0.9600 . ?
C20' H20E 0.9600 . ?
C20' H20F 0.9600 . ?
C21 C23 1.530(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.536(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C25 1.520(6) . ?
C23 C24 1.550(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.525(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.524(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.476(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?

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
O8 Gd1 O3 71.37(13) 3_765 . ?
O8 Gd1 O2 82.14(13) 3_765 . ?
O3 Gd1 O2 139.96(12) . . ?
O8 Gd1 O9 85.02(11) 3_765 3_765 ?
O3 Gd1 O9 87.70(10) . 3_765 ?
O2 Gd1 O9 119.95(10) . 3_765 ?
O8 Gd1 O14 88.10(12) 3_765 . ?
O3 Gd1 O14 71.57(11) . . ?
O2 Gd1 O14 78.24(12) . . ?
O9 Gd1 O14 159.27(10) 3_765 . ?
O8 Gd1 O12 132.71(11) 3_765 . ?
O3 Gd1 O12 136.45(10) . . ?
O2 Gd1 O12 83.52(11) . . ?
O9 Gd1 O12 64.24(9) 3_765 . ?
O14 Gd1 O12 132.12(10) . . ?
O8 Gd1 O13 136.85(13) 3_765 . ?
O3 Gd1 O13 68.38(12) . . ?
O2 Gd1 O13 140.31(12) . . ?
O9 Gd1 O13 78.56(10) 3_765 . ?
O14 Gd1 O13 93.44(12) . . ?
O12 Gd1 O13 73.60(11) . . ?
O8 Gd1 N1 148.50(12) 3_765 . ?
O3 Gd1 N1 112.42(12) . . ?
O2 Gd1 N1 76.26(12) . . ?
O9 Gd1 N1 125.68(10) 3_765 . ?
O14 Gd1 N1 65.36(11) . . ?
O12 Gd1 N1 67.43(10) . . ?
O13 Gd1 N1 65.21(11) . . ?
O8 Gd1 O1 66.61(12) 3_765 . ?
O3 Gd1 O1 134.17(11) . . ?
O2 Gd1 O1 49.56(10) . . ?
O9 Gd1 O1 71.54(9) 3_765 . ?
O14 Gd1 O1 123.09(11) . . ?
O12 Gd1 O1 69.83(9) . . ?
O13 Gd1 O1 140.04(10) . . ?
N1 Gd1 O1 112.87(11) . . ?
O8 Gd1 C1 71.59(14) 3_765 . ?
O3 Gd1 C1 142.15(13) . . ?
O2 Gd1 C1 24.31(11) . . ?
O9 Gd1 C1 96.60(11) 3_765 . ?
O14 Gd1 C1 99.74(12) . . ?
O12 Gd1 C1 77.05(11) . . ?
O13 Gd1 C1 149.34(13) . . ?
N1 Gd1 C1 95.43(13) . . ?
O1 Gd1 C1 25.34(10) . . ?
O8 Gd1 Mn1 112.84(9) 3_765 . ?
O3 Gd1 Mn1 111.99(8) . . ?
O2 Gd1 Mn1 105.69(8) . . ?
O9 Gd1 Mn1 32.62(6) 3_765 . ?
O14 Gd1 Mn1 158.95(9) . . ?
O12 Gd1 Mn1 31.94(6) . . ?
O13 Gd1 Mn1 70.12(8) . . ?
N1 Gd1 Mn1 95.09(8) . . ?
O1 Gd1 Mn1 70.38(6) . . ?
C1 Gd1 Mn1 89.40(9) . . ?
O12 Mn1 O10 98.31(12) . . ?
O12 Mn1 O9 84.20(11) . 3_765 ?
O10 Mn1 O9 171.77(12) . 3_765 ?
O12 Mn1 O11 174.86(12) . 3_765 ?
O10 Mn1 O11 86.57(12) . 3_765 ?
O9 Mn1 O11 90.75(11) 3_765 3_765 ?
O12 Mn1 O11 99.57(11) . . ?
O10 Mn1 O11 86.21(11) . . ?
O9 Mn1 O11 85.64(11) 3_765 . ?
O11 Mn1 O11 79.04(11) 3_765 . ?
O12 Mn1 O5 92.46(12) . . ?
O10 Mn1 O5 90.17(12) . . ?
O9 Mn1 O5 97.58(12) 3_765 . ?
O11 Mn1 O5 89.14(11) 3_765 . ?
O11 Mn1 O5 167.81(10) . . ?
O12 Mn1 Mn2 139.83(9) . . ?
O10 Mn1 Mn2 43.57(8) . . ?
O9 Mn1 Mn2 135.47(8) 3_765 . ?
O11 Mn1 Mn2 45.30(8) 3_765 . ?
O11 Mn1 Mn2 91.13(7) . . ?
O5 Mn1 Mn2 78.30(8) . . ?
O12 Mn1 Gd1 42.59(8) . . ?
O10 Mn1 Gd1 140.89(8) . . ?
O9 Mn1 Gd1 42.07(7) 3_765 . ?
O11 Mn1 Gd1 132.50(8) 3_765 . ?
O11 Mn1 Gd1 98.22(7) . . ?
O5 Mn1 Gd1 91.93(8) . . ?
Mn2 Mn1 Gd1 169.75(3) . . ?
O7 Mn2 O1 94.97(14) . 3_765 ?
O7 Mn2 O6 106.49(14) . . ?
O1 Mn2 O6 105.21(13) 3_765 . ?
O7 Mn2 O10 100.48(13) . . ?
O1 Mn2 O10 154.64(12) 3_765 . ?
O6 Mn2 O10 89.60(12) . . ?
O7 Mn2 O11 165.32(13) . 3_765 ?
O1 Mn2 O11 85.22(11) 3_765 3_765 ?
O6 Mn2 O11 87.53(11) . 3_765 ?
O10 Mn2 O11 74.79(10) . 3_765 ?
O7 Mn2 Mn1 138.08(11) . . ?
O1 Mn2 Mn1 124.26(9) 3_765 . ?
O6 Mn2 Mn1 79.12(9) . . ?
O10 Mn2 Mn1 37.61(7) . . ?
O11 Mn2 Mn1 39.05(7) 3_765 . ?
C1 O1 Mn2 163.8(3) . 3_765 ?
C1 O1 Gd1 85.0(3) . . ?
Mn2 O1 Gd1 100.08(13) 3_765 . ?
C1 O2 Gd1 103.5(3) . . ?
C6 O3 Gd1 141.2(3) . . ?
C11 O5 Mn1 126.4(3) . . ?
C11 O6 Mn2 131.6(3) . . ?
C16 O7 Mn2 125.0(3) . . ?
C16 O8 Gd1 147.9(3) . 3_765 ?
C22 O9 Mn1 121.1(2) . 3_765 ?
C22 O9 Gd1 115.2(2) . 3_765 ?
Mn1 O9 Gd1 105.32(11) 3_765 3_765 ?
C21 O10 Mn1 126.0(3) . . ?
C21 O10 Mn2 120.4(2) . . ?
Mn1 O10 Mn2 98.82(12) . . ?
C25 O11 Mn1 121.0(2) . 3_765 ?
C25 O11 Mn2 119.9(2) . 3_765 ?
Mn1 O11 Mn2 95.64(11) 3_765 3_765 ?
C25 O11 Mn1 114.3(2) . . ?
Mn1 O11 Mn1 100.96(11) 3_765 . ?
Mn2 O11 Mn1 101.31(10) 3_765 . ?
C27 O12 Mn1 122.8(2) . . ?
C27 O12 Gd1 120.7(2) . . ?
Mn1 O12 Gd1 105.47(12) . . ?
C29 O13 Gd1 110.9(3) . . ?
C31 O14 Gd1 123.2(3) . . ?
C28 N1 C30 112.1(4) . . ?
C28 N1 C26 111.6(4) . . ?
C30 N1 C26 110.0(4) . . ?
C28 N1 Gd1 113.1(3) . . ?
C30 N1 Gd1 105.5(3) . . ?
C26 N1 Gd1 104.0(2) . . ?
O1 C1 O2 121.5(4) . . ?
O1 C1 C2 119.9(4) . . ?
O2 C1 C2 118.5(4) . . ?
O1 C1 Gd1 69.6(3) . . ?
O2 C1 Gd1 52.2(2) . . ?
C2 C1 Gd1 170.2(3) . . ?
C3' C2 C5 75.2(5) . . ?
C3' C2 C4 135.3(7) . . ?
C5 C2 C4 109.68(11) . . ?
C3' C2 C1 108.1(6) . . ?
C5 C2 C1 112.5(5) . . ?
C4 C2 C1 110.0(6) . . ?
C3' C2 C5' 109.62(10) . . ?
C5 C2 C5' 34.8(5) . . ?
C4 C2 C5' 81.3(5) . . ?
C1 C2 C5' 105.8(6) . . ?
C3' C2 C4' 109.62(10) . . ?
C5 C2 C4' 128.3(7) . . ?
C4 C2 C4' 31.8(5) . . ?
C1 C2 C4' 114.0(5) . . ?
C5' C2 C4' 109.59(10) . . ?
C3' C2 C3 36.7(5) . . ?
C5 C2 C3 109.52(10) . . ?
C4 C2 C3 109.59(11) . . ?
C1 C2 C3 105.4(6) . . ?
C5' C2 C3 140.6(6) . . ?
C4' C2 C3 78.4(5) . . ?
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 . . ?
C2 C3' H3'A 109.5 . . ?
C2 C3' H3'B 109.5 . . ?
H3'A C3' H3'B 109.5 . . ?
C2 C3' H3'C 109.5 . . ?
H3'A C3' H3'C 109.5 . . ?
H3'B C3' H3'C 109.5 . . ?
C2 C4' H4'A 109.5 . . ?
C2 C4' H4'B 109.5 . . ?
H4'A C4' H4'B 109.5 . . ?
C2 C4' H4'C 109.5 . . ?
H4'A C4' H4'C 109.5 . . ?
H4'B C4' H4'C 109.5 . . ?
C2 C5' H5'A 109.5 . . ?
C2 C5' H5'B 109.5 . . ?
H5'A C5' H5'B 109.5 . . ?
C2 C5' H5'C 109.5 . . ?
H5'A C5' H5'C 109.5 . . ?
H5'B C5' H5'C 109.5 . . ?
O4 C6 O3 124.6(5) . . ?
O4 C6 C7 119.3(5) . . ?
O3 C6 C7 116.1(5) . . ?
C10' C7 C9 77.0(5) . . ?
C10' C7 C8 127.9(8) . . ?
C9 C7 C8 109.57(10) . . ?
C10' C7 C8' 109.4(9) . . ?
C9 C7 C8' 141.6(6) . . ?
C8 C7 C8' 36.0(5) . . ?
C10' C7 C6 113.0(7) . . ?
C9 C7 C6 104.0(6) . . ?
C8 C7 C6 114.9(5) . . ?
C8' C7 C6 107.5(6) . . ?
C10' C7 C10 33.0(5) . . ?
C9 C7 C10 109.54(11) . . ?
C8 C7 C10 109.61(10) . . ?
C8' C7 C10 80.3(7) . . ?
C6 C7 C10 109.1(6) . . ?
C10' C7 C9' 109.66(10) . . ?
C9 C7 C9' 38.2(4) . . ?
C8 C7 C9' 73.9(5) . . ?
C8' C7 C9' 109.59(9) . . ?
C6 C7 C9' 107.7(6) . . ?
C10 C7 C9' 136.6(7) . . ?
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 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C9 H9D 109.5 . . ?
H9B C9 H9D 109.5 . . ?
H9C C9 H9D 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 . . ?
C7 C8' H8'A 109.5 . . ?
C7 C8' H8'B 109.5 . . ?
H8'A C8' H8'B 109.5 . . ?
C7 C8' H8'C 109.5 . . ?
H8'A C8' H8'C 109.5 . . ?
H8'B C8' H8'C 109.5 . . ?
C7 C9' H9'A 109.5 . . ?
C7 C9' H9'B 109.5 . . ?
H9'A C9' H9'B 109.5 . . ?
C7 C9' H9'C 109.5 . . ?
H9'A C9' H9'C 109.5 . . ?
H9'B C9' H9'C 109.5 . . ?
C7 C10' H10D 109.5 . . ?
C7 C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C7 C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
O5 C11 O6 124.3(4) . . ?
O5 C11 C12 117.4(4) . . ?
O6 C11 C12 118.3(4) . . ?
C14' C12 C13 73.8(5) . . ?
C14' C12 C15' 109.66(9) . . ?
C13 C12 C15' 130.4(9) . . ?
C14' C12 C11 110.7(5) . . ?
C13 C12 C11 110.9(6) . . ?
C15' C12 C11 113.1(6) . . ?
C14' C12 C15 135.6(6) . . ?
C13 C12 C15 117.5(8) . . ?
C15' C12 C15 28.7(5) . . ?
C11 C12 C15 104.6(6) . . ?
C14' C12 C14 36.4(4) . . ?
C13 C12 C14 109.41(10) . . ?
C15' C12 C14 80.8(5) . . ?
C11 C12 C14 104.0(5) . . ?
C15 C12 C14 109.45(9) . . ?
C14' C12 C13' 109.60(10) . . ?
C13 C12 C13' 37.6(5) . . ?
C15' C12 C13' 106.1(8) . . ?
C11 C12 C13' 107.6(6) . . ?
C15 C12 C13' 83.6(7) . . ?
C14 C12 C13' 141.2(6) . . ?
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 . . ?
C12 C13' H13D 109.5 . . ?
C12 C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C12 C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C12 C14' H14D 109.5 . . ?
C12 C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C12 C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C12 C15' H15D 109.5 . . ?
C12 C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C12 C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
O8 C16 O7 123.5(5) . . ?
O8 C16 C17 119.0(4) . . ?
O7 C16 C17 117.5(4) . . ?
C19' C17 C16 113.2(4) . . ?
C19' C17 C18' 109.69(10) . . ?
C16 C17 C18' 108.8(5) . . ?
C19' C17 C18 131.9(6) . . ?
C16 C17 C18 113.8(5) . . ?
C18' C17 C18 44.4(4) . . ?
C19' C17 C20 63.9(4) . . ?
C16 C17 C20 107.5(6) . . ?
C18' C17 C20 142.1(6) . . ?
C18 C17 C20 109.64(10) . . ?
C19' C17 C19 46.3(5) . . ?
C16 C17 C19 106.6(5) . . ?
C18' C17 C19 69.3(4) . . ?
C18 C17 C19 109.53(11) . . ?
C20 C17 C19 109.54(10) . . ?
C19' C17 C20' 109.55(10) . . ?
C16 C17 C20' 105.9(5) . . ?
C18' C17 C20' 109.54(10) . . ?
C18 C17 C20' 65.8(4) . . ?
C20 C17 C20' 49.3(4) . . ?
C19 C17 C20' 145.7(6) . . ?
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 . . ?
C17 C18' H18D 109.5 . . ?
C17 C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C17 C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C17 C19' H19D 109.5 . . ?
C17 C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C17 C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C17 C20' H20D 109.5 . . ?
C17 C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C17 C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
O10 C21 C23 117.0(3) . . ?
O10 C21 H21A 108.0 . . ?
C23 C21 H21A 108.0 . . ?
O10 C21 H21B 108.0 . . ?
C23 C21 H21B 108.0 . . ?
H21A C21 H21B 107.3 . . ?
O9 C22 C23 114.9(3) . . ?
O9 C22 H22A 108.5 . . ?
C23 C22 H22A 108.5 . . ?
O9 C22 H22B 108.5 . . ?
C23 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C21 C23 C25 111.0(3) . . ?
C21 C23 C22 112.1(4) . . ?
C25 C23 C22 111.6(3) . . ?
C21 C23 C24 108.4(4) . . ?
C25 C23 C24 107.4(4) . . ?
C22 C23 C24 106.0(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O11 C25 C23 113.8(3) . . ?
O11 C25 H25A 108.8 . . ?
C23 C25 H25A 108.8 . . ?
O11 C25 H25B 108.8 . . ?
C23 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
N1 C26 C27 110.9(4) . . ?
N1 C26 H26A 109.4 . . ?
C27 C26 H26A 109.4 . . ?
N1 C26 H26B 109.4 . . ?
C27 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
O12 C27 C26 109.4(4) . . ?
O12 C27 H27A 109.8 . . ?
C26 C27 H27A 109.8 . . ?
O12 C27 H27B 109.8 . . ?
C26 C27 H27B 109.8 . . ?
H27A C27 H27B 108.2 . . ?
N1 C28 C29 112.7(4) . . ?
N1 C28 H28A 109.0 . . ?
C29 C28 H28A 109.0 . . ?
N1 C28 H28B 109.0 . . ?
C29 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
O13 C29 C28 109.5(4) . . ?
O13 C29 H29A 109.8 . . ?
C28 C29 H29A 109.8 . . ?
O13 C29 H29B 109.8 . . ?
C28 C29 H29B 109.8 . . ?
H29A C29 H29B 108.2 . . ?
C31 C30 N1 110.8(4) . . ?
C31 C30 H30A 109.5 . . ?
N1 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
N1 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
O14 C31 C30 109.3(4) . . ?
O14 C31 H31A 109.8 . . ?
C30 C31 H31A 109.8 . . ?
O14 C31 H31B 109.8 . . ?
C30 C31 H31B 109.8 . . ?
H31A C31 H31B 108.3 . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         1.153
_refine_diff_density_min         -1.915
_refine_diff_density_rms         0.116


data_compound6
_database_code_depnum_ccdc_archive 'CCDC 902731'
#TrackingRef '902726-902732.cif'

_database_code_depnum_ccdc_archive 'CCDC 902731'
#TrackingRef 'Compound 6.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
The four tert-butyl groups were each disordered into two positions
with occupancies of 77/23,64/36,69/31,59/41, respectively,
and the temperature factors of all atoms were restrained by using
the command DELU/SIMU/ISOR. The subsequent refinement gave good ellipsoid plot.

The bond lengths and bond angles of those four tert-butyl groups
were restrained by using DFIX.

All the hydrogens were added geometrically. The singly-deprotonated
triethanolamine ligands (H2tea C) were confirmed by the charge
consideration and bond-valence-sum (BVS) calculations, but no
difference fourier peak was found to be suitable for the definition
of the proton of H2tea- anions, and these four hydrogens were
calculated in the reported formula.

;
_chemical_name_common            
;
The four tert-butyl groups were each disordered into two
positions with occupancies of 77/23,64/36,69/31,59/41, respectively,
and the temperature factors of all atoms were restrained by using the
command DELU/SIMU/ISOR. The subsequent refinement gave good ellipsoid
plot. The bond lengths and bond angles of those four tert-butyl groups
were restrained by using DFIX. All the hydrogens were added geo
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H118 Mn4 N2 O28 Tb2'
_chemical_formula_sum            'C62 H118 Mn4 N2 O28 Tb2'
_chemical_formula_weight         1877.18

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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n
_symmetry_space_group_name_hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.5022(11)
_cell_length_b                   11.4368(4)
_cell_length_c                   22.0478(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.897(3)
_cell_angle_gamma                90.00
_cell_volume                     4065.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3100
_cell_measurement_theta_min      2.6114
_cell_measurement_theta_max      27.4895

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1908
_exptl_absorpt_coefficient_mu    2.392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6533
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku Corp., 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 14.6306
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30542
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.60
_diffrn_reflns_theta_max         27.47
_reflns_number_total             9187
_reflns_number_gt                7918
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
# start Validation Reply Form

_vrf_PLAT041_compound6           
;
PROBLEM: Calc. and Reported SumFormula Strings Differ ?



RESPONSE: The four hydrogens of singly-deprotonated triethanolamine
ligands(H2tea-) were not added , but they were calculated in the reported
formula.
;

# end Validation Reply Form

# start Validation Reply Form

_vrf_PLAT860_compound6           
;
PROBLEM: Note: Number of Least-Squares Restraints ....... 517

RESPONSE: The four tert-butyl groups were each disordered into two positions
with occupancies of 77/23,64/36,69/31,59/41, respectively,
and the temperature factors of all atoms were restrained by using
the commands DELU/SIMU/ISOR.The bond lengths and bond angles of those
four tert-butyl groups were restrained by using DFIX.
;

# end Validation Reply Form

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+4.1310P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9187
_refine_ls_number_parameters     554
_refine_ls_number_restraints     517
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.1085
_refine_ls_wR_factor_gt          0.1009
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.054
_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
N1 N 0.67077(19) 0.1774(3) -0.01274(16) 0.0432(8) Uani 1 1 d . . .
Tb1 Tb 0.779448(10) 0.017420(16) 0.056812(8) 0.03385(8) Uani 1 1 d . . .
Mn1 Mn 0.90271(3) 0.03543(4) -0.03287(2) 0.02854(12) Uani 1 1 d . . .
Mn2 Mn 0.98844(4) 0.02299(5) -0.13169(3) 0.03820(14) Uani 1 1 d . . .
O1 O 0.83164(15) 0.1356(2) -0.00973(12) 0.0345(5) Uani 1 1 d . . .
O2 O 0.65880(19) 0.0361(3) 0.08408(17) 0.0537(8) Uani 1 1 d . . .
O3 O 0.69723(18) -0.0381(3) -0.05964(14) 0.0469(7) Uani 1 1 d . . .
O4 O 0.81346(18) 0.1845(3) 0.12556(15) 0.0582(8) Uani 1 1 d . . .
O5 O 0.9328(2) 0.1152(3) 0.13505(16) 0.0587(8) Uani 1 1 d . . .
O6 O 0.72022(19) -0.1699(3) 0.04964(17) 0.0570(8) Uani 1 1 d . . .
O7 O 0.6055(2) -0.1711(3) 0.0690(2) 0.0815(12) Uani 1 1 d . . .
O8 O 0.79912(16) -0.0251(2) -0.12484(13) 0.0418(6) Uani 1 1 d . . .
O9 O 0.86697(18) -0.0339(3) -0.19180(14) 0.0526(8) Uani 1 1 d . . .
O10 O 1.0255(2) 0.1366(3) -0.18762(17) 0.0666(10) Uani 1 1 d . . .
O11 O 1.1552(2) 0.0761(3) -0.15678(16) 0.0650(9) Uani 1 1 d . . .
O12 O 0.88388(14) -0.0717(2) 0.02788(12) 0.0329(5) Uani 1 1 d . . .
O13 O 0.97595(13) -0.0765(2) -0.05019(11) 0.0304(5) Uani 1 1 d . . .
O14 O 1.06328(15) -0.1441(2) 0.08296(12) 0.0356(5) Uani 1 1 d . . .
C1 C 0.7213(3) 0.2709(4) -0.0243(2) 0.0522(11) Uani 1 1 d . . .
H1A H 0.7522 0.3107 0.0168 0.063 Uiso 1 1 calc R . .
H1B H 0.6852 0.3276 -0.0548 0.063 Uiso 1 1 calc R . .
C2 C 0.7815(3) 0.2219(4) -0.0525(2) 0.0484(10) Uani 1 1 d . . .
H2A H 0.7509 0.1882 -0.0955 0.058 Uiso 1 1 calc R . .
H2B H 0.8161 0.2844 -0.0575 0.058 Uiso 1 1 calc R . .
C3 C 0.5956(3) 0.1214(4) 0.0558(2) 0.0521(11) Uani 1 1 d . . .
H3A H 0.5758 0.1491 0.0887 0.062 Uiso 1 1 calc R . .
H3B H 0.5492 0.0869 0.0199 0.062 Uiso 1 1 calc R . .
C4 C 0.6302(3) 0.2211(4) 0.0309(2) 0.0532(11) Uani 1 1 d . . .
H4A H 0.5860 0.2748 0.0066 0.064 Uiso 1 1 calc R . .
H4B H 0.6704 0.2631 0.0677 0.064 Uiso 1 1 calc R . .
C5 C 0.6094(3) 0.1310(5) -0.0756(2) 0.0592(12) Uani 1 1 d . . .
H5A H 0.6195 0.1655 -0.1120 0.071 Uiso 1 1 calc R . .
H5B H 0.5541 0.1536 -0.0799 0.071 Uiso 1 1 calc R . .
C6 C 0.6136(3) -0.0002(4) -0.0796(2) 0.0535(12) Uani 1 1 d . . .
H6A H 0.5891 -0.0355 -0.0514 0.064 Uiso 1 1 calc R . .
H6B H 0.5820 -0.0255 -0.1244 0.064 Uiso 1 1 calc R . .
C7 C 0.8911(3) 0.1861(4) 0.1525(2) 0.0456(9) Uani 1 1 d . A .
C8 C 0.9326(3) 0.2776(5) 0.2043(3) 0.0850(16) Uani 1 1 d DU . .
C9 C 1.0222(4) 0.2444(9) 0.2434(5) 0.107(3) Uani 0.703(8) 1 d PDU A 1
H9A H 1.0243 0.1737 0.2674 0.160 Uiso 0.703(8) 1 calc PR A 1
H9B H 1.0494 0.3062 0.2736 0.160 Uiso 0.703(8) 1 calc PR A 1
H9C H 1.0498 0.2324 0.2138 0.160 Uiso 0.703(8) 1 calc PR A 1
C10 C 0.8853(6) 0.3056(10) 0.2452(5) 0.108(3) Uani 0.703(8) 1 d PDU A 1
H10A H 0.8866 0.2398 0.2726 0.163 Uiso 0.703(8) 1 calc PR A 1
H10B H 0.8288 0.3229 0.2171 0.163 Uiso 0.703(8) 1 calc PR A 1
H10C H 0.9096 0.3722 0.2723 0.163 Uiso 0.703(8) 1 calc PR A 1
C11 C 0.9349(6) 0.3901(7) 0.1631(4) 0.108(3) Uani 0.703(8) 1 d PDU A 1
H11A H 0.8793 0.4161 0.1382 0.162 Uiso 0.703(8) 1 calc PR A 1
H11B H 0.9616 0.3713 0.1337 0.162 Uiso 0.703(8) 1 calc PR A 1
H11C H 0.9653 0.4511 0.1926 0.162 Uiso 0.703(8) 1 calc PR A 1
C9' C 0.9292(13) 0.2120(17) 0.2656(7) 0.104(4) Uani 0.297(8) 1 d PDU A 2
H9'A H 0.8869 0.1529 0.2511 0.156 Uiso 0.297(8) 1 calc PR A 2
H9'B H 0.9167 0.2667 0.2934 0.156 Uiso 0.297(8) 1 calc PR A 2
H9'C H 0.9819 0.1760 0.2898 0.156 Uiso 0.297(8) 1 calc PR A 2
C10' C 0.8755(11) 0.3838(14) 0.1936(11) 0.110(4) Uani 0.297(8) 1 d PDU A 2
H10D H 0.8417 0.3744 0.2187 0.165 Uiso 0.297(8) 1 calc PR A 2
H10E H 0.8405 0.3901 0.1477 0.165 Uiso 0.297(8) 1 calc PR A 2
H10F H 0.9084 0.4533 0.2076 0.165 Uiso 0.297(8) 1 calc PR A 2
C11' C 1.0204(7) 0.313(2) 0.2194(11) 0.103(3) Uani 0.297(8) 1 d PDU A 2
H11D H 1.0571 0.2513 0.2423 0.155 Uiso 0.297(8) 1 calc PR A 2
H11E H 1.0332 0.3822 0.2465 0.155 Uiso 0.297(8) 1 calc PR A 2
H11F H 1.0271 0.3299 0.1791 0.155 Uiso 0.297(8) 1 calc PR A 2
C12 C 0.6600(3) -0.2212(4) 0.0555(2) 0.0555(11) Uani 1 1 d . B .
C13 C 0.6527(3) -0.3535(4) 0.0429(3) 0.0753(13) Uani 1 1 d DU . .
C14 C 0.7344(5) -0.4108(9) 0.0533(6) 0.093(3) Uani 0.639(8) 1 d PDU B 1
H14B H 0.7261 -0.4932 0.0451 0.140 Uiso 0.639(8) 1 calc PR B 1
H14C H 0.7726 -0.3983 0.0979 0.140 Uiso 0.639(8) 1 calc PR B 1
H14D H 0.7565 -0.3774 0.0236 0.140 Uiso 0.639(8) 1 calc PR B 1
C15 C 0.5924(6) -0.3660(9) -0.0286(4) 0.099(3) Uani 0.639(8) 1 d PDU B 1
H15A H 0.5846 -0.4473 -0.0400 0.149 Uiso 0.639(8) 1 calc PR B 1
H15B H 0.6146 -0.3269 -0.0567 0.149 Uiso 0.639(8) 1 calc PR B 1
H15C H 0.5401 -0.3315 -0.0340 0.149 Uiso 0.639(8) 1 calc PR B 1
C16 C 0.6136(7) -0.4085(10) 0.0874(5) 0.098(3) Uani 0.639(8) 1 d PDU B 1
H16A H 0.6088 -0.4915 0.0802 0.147 Uiso 0.639(8) 1 calc PR B 1
H16B H 0.5596 -0.3756 0.0771 0.147 Uiso 0.639(8) 1 calc PR B 1
H16C H 0.6480 -0.3929 0.1326 0.147 Uiso 0.639(8) 1 calc PR B 1
C14' C 0.7279(8) -0.4089(16) 0.0980(7) 0.095(4) Uani 0.361(8) 1 d PDU B 2
H14E H 0.7260 -0.4923 0.0925 0.142 Uiso 0.361(8) 1 calc PR B 2
H14F H 0.7264 -0.3900 0.1400 0.142 Uiso 0.361(8) 1 calc PR B 2
H14G H 0.7781 -0.3791 0.0960 0.142 Uiso 0.361(8) 1 calc PR B 2
C15' C 0.6622(12) -0.3740(17) -0.0228(6) 0.100(3) Uani 0.361(8) 1 d PDU B 2
H15D H 0.6581 -0.4562 -0.0326 0.149 Uiso 0.361(8) 1 calc PR B 2
H15E H 0.7154 -0.3458 -0.0195 0.149 Uiso 0.361(8) 1 calc PR B 2
H15F H 0.6192 -0.3330 -0.0574 0.149 Uiso 0.361(8) 1 calc PR B 2
C16' C 0.5733(7) -0.4075(16) 0.0410(10) 0.096(4) Uani 0.361(8) 1 d PDU B 2
H16D H 0.5739 -0.4900 0.0332 0.144 Uiso 0.361(8) 1 calc PR B 2
H16E H 0.5270 -0.3724 0.0062 0.144 Uiso 0.361(8) 1 calc PR B 2
H16F H 0.5683 -0.3945 0.0823 0.144 Uiso 0.361(8) 1 calc PR B 2
C17 C 0.8037(2) -0.0509(4) -0.17932(19) 0.0443(9) Uani 1 1 d . C .
C18 C 0.7281(3) -0.1078(5) -0.2328(2) 0.0675(13) Uani 1 1 d DU . .
C19 C 0.6549(5) -0.0263(7) -0.2487(4) 0.075(2) Uani 0.678(7) 1 d PDU C 1
H19A H 0.6336 -0.0315 -0.2147 0.113 Uiso 0.678(7) 1 calc PR C 1
H19B H 0.6123 -0.0481 -0.2901 0.113 Uiso 0.678(7) 1 calc PR C 1
H19C H 0.6722 0.0525 -0.2513 0.113 Uiso 0.678(7) 1 calc PR C 1
C20 C 0.7096(6) -0.2196(7) -0.2001(4) 0.099(3) Uani 0.678(7) 1 d PDU C 1
H20A H 0.7291 -0.2082 -0.1533 0.148 Uiso 0.678(7) 1 calc PR C 1
H20B H 0.7374 -0.2856 -0.2091 0.148 Uiso 0.678(7) 1 calc PR C 1
H20C H 0.6509 -0.2338 -0.2176 0.148 Uiso 0.678(7) 1 calc PR C 1
C21 C 0.7446(5) -0.1418(10) -0.2917(4) 0.096(2) Uani 0.678(7) 1 d PDU C 1
H21A H 0.7646 -0.2208 -0.2867 0.143 Uiso 0.678(7) 1 calc PR C 1
H21B H 0.7855 -0.0904 -0.2960 0.143 Uiso 0.678(7) 1 calc PR C 1
H21C H 0.6942 -0.1362 -0.3303 0.143 Uiso 0.678(7) 1 calc PR C 1
C19' C 0.6476(7) -0.0985(17) -0.2243(9) 0.082(3) Uani 0.322(7) 1 d PDU C 2
H19D H 0.6531 -0.1336 -0.1833 0.123 Uiso 0.322(7) 1 calc PR C 2
H19E H 0.6050 -0.1383 -0.2599 0.123 Uiso 0.322(7) 1 calc PR C 2
H19F H 0.6329 -0.0176 -0.2244 0.123 Uiso 0.322(7) 1 calc PR C 2
C20' C 0.7483(10) -0.2338(9) -0.2437(9) 0.092(4) Uani 0.322(7) 1 d PDU C 2
H20D H 0.7542 -0.2797 -0.2057 0.137 Uiso 0.322(7) 1 calc PR C 2
H20E H 0.7992 -0.2358 -0.2505 0.137 Uiso 0.322(7) 1 calc PR C 2
H20F H 0.7043 -0.2651 -0.2816 0.137 Uiso 0.322(7) 1 calc PR C 2
C21' C 0.7180(11) -0.0421(15) -0.2990(6) 0.091(4) Uani 0.322(7) 1 d PDU C 2
H21D H 0.7434 0.0336 -0.2887 0.136 Uiso 0.322(7) 1 calc PR C 2
H21E H 0.6601 -0.0334 -0.3261 0.136 Uiso 0.322(7) 1 calc PR C 2
H21F H 0.7443 -0.0869 -0.3223 0.136 Uiso 0.322(7) 1 calc PR C 2
C23 C 1.0975(3) 0.1895(5) -0.2549(2) 0.0769(13) Uani 1 1 d DU . .
C22 C 1.0927(3) 0.1291(4) -0.1952(2) 0.0532(10) Uani 1 1 d U D .
C24 C 1.0745(7) 0.3159(7) -0.2548(6) 0.097(3) Uani 0.586(7) 1 d PDU D 1
H24A H 1.1154 0.3546 -0.2177 0.146 Uiso 0.586(7) 1 calc PR D 1
H24B H 1.0213 0.3216 -0.2519 0.146 Uiso 0.586(7) 1 calc PR D 1
H24C H 1.0720 0.3523 -0.2948 0.146 Uiso 0.586(7) 1 calc PR D 1
C25 C 1.1795(5) 0.1701(11) -0.2600(5) 0.095(2) Uani 0.586(7) 1 d PDU D 1
H25A H 1.2227 0.2055 -0.2229 0.143 Uiso 0.586(7) 1 calc PR D 1
H25B H 1.1786 0.2048 -0.2999 0.143 Uiso 0.586(7) 1 calc PR D 1
H25C H 1.1897 0.0877 -0.2604 0.143 Uiso 0.586(7) 1 calc PR D 1
C26 C 1.0289(6) 0.1301(10) -0.3161(4) 0.102(3) Uani 0.586(7) 1 d PDU D 1
H26A H 0.9900 0.0902 -0.3024 0.152 Uiso 0.586(7) 1 calc PR D 1
H26B H 1.0543 0.0749 -0.3353 0.152 Uiso 0.586(7) 1 calc PR D 1
H26C H 1.0004 0.1887 -0.3481 0.152 Uiso 0.586(7) 1 calc PR D 1
C24' C 1.1766(7) 0.2681(13) -0.2299(7) 0.101(3) Uani 0.414(7) 1 d PDU D 2
H24D H 1.1946 0.2795 -0.1833 0.152 Uiso 0.414(7) 1 calc PR D 2
H24E H 1.1639 0.3425 -0.2518 0.152 Uiso 0.414(7) 1 calc PR D 2
H24F H 1.2198 0.2307 -0.2393 0.152 Uiso 0.414(7) 1 calc PR D 2
C25' C 1.1080(10) 0.0965(11) -0.2990(7) 0.101(3) Uani 0.414(7) 1 d PDU D 2
H25D H 1.1655 0.0753 -0.2841 0.151 Uiso 0.414(7) 1 calc PR D 2
H25E H 1.0894 0.1257 -0.3433 0.151 Uiso 0.414(7) 1 calc PR D 2
H25F H 1.0760 0.0290 -0.2979 0.151 Uiso 0.414(7) 1 calc PR D 2
C26' C 1.0238(7) 0.2681(12) -0.2903(7) 0.087(3) Uani 0.414(7) 1 d PDU D 2
H26D H 1.0319 0.3422 -0.2682 0.131 Uiso 0.414(7) 1 calc PR D 2
H26E H 0.9742 0.2321 -0.2902 0.131 Uiso 0.414(7) 1 calc PR D 2
H26F H 1.0184 0.2796 -0.3349 0.131 Uiso 0.414(7) 1 calc PR D 2
C27 C 0.9180(3) -0.3814(4) -0.0176(3) 0.0548(11) Uani 1 1 d . . .
H27A H 0.9096 -0.4187 0.0183 0.082 Uiso 1 1 calc R . .
H27B H 0.9608 -0.4216 -0.0263 0.082 Uiso 1 1 calc R . .
H27C H 0.8674 -0.3836 -0.0562 0.082 Uiso 1 1 calc R . .
C28 C 0.9440(2) -0.2534(3) 0.00057(19) 0.0382(8) Uani 1 1 d . . .
C29 C 0.8738(2) -0.1947(3) 0.0136(2) 0.0395(8) Uani 1 1 d . . .
H29A H 0.8227 -0.2060 -0.0247 0.047 Uiso 1 1 calc R . .
H29B H 0.8675 -0.2340 0.0504 0.047 Uiso 1 1 calc R . .
C30 C 0.9567(2) -0.1985(3) -0.05786(19) 0.0396(8) Uani 1 1 d . . .
H30A H 1.0013 -0.2394 -0.0646 0.047 Uiso 1 1 calc R . .
H30B H 0.9066 -0.2096 -0.0971 0.047 Uiso 1 1 calc R . .
C31 C 1.0256(2) -0.2541(3) 0.0618(2) 0.0411(8) Uani 1 1 d . . .
H31A H 1.0151 -0.2894 0.0978 0.049 Uiso 1 1 calc R . .
H31B H 1.0649 -0.3038 0.0528 0.049 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.0310(15) 0.0501(19) 0.0493(19) 0.0018(15) 0.0168(14) 0.0116(14)
Tb1 0.02546(11) 0.04218(12) 0.03473(11) 0.00099(6) 0.01261(8) 0.00518(6)
Mn1 0.0234(2) 0.0331(3) 0.0300(3) 0.00246(19) 0.0114(2) 0.00605(19)
Mn2 0.0301(3) 0.0551(4) 0.0323(3) 0.0055(2) 0.0152(2) 0.0086(2)
O1 0.0291(12) 0.0335(12) 0.0411(13) 0.0049(10) 0.0140(10) 0.0096(10)
O2 0.0385(16) 0.062(2) 0.067(2) 0.0012(15) 0.0277(15) 0.0057(14)
O3 0.0343(14) 0.0584(18) 0.0436(16) -0.0104(12) 0.0105(12) 0.0017(13)
O4 0.0393(16) 0.071(2) 0.0557(18) -0.0180(15) 0.0097(13) -0.0032(15)
O5 0.066(2) 0.061(2) 0.0630(19) -0.0046(15) 0.0403(17) 0.0129(16)
O6 0.0513(18) 0.0467(17) 0.083(2) -0.0008(15) 0.0377(17) -0.0051(14)
O7 0.059(2) 0.062(2) 0.144(4) 0.004(2) 0.062(2) 0.0024(18)
O8 0.0290(13) 0.0576(17) 0.0363(14) -0.0065(11) 0.0100(11) 0.0039(11)
O9 0.0331(15) 0.087(2) 0.0357(15) -0.0082(14) 0.0116(12) 0.0041(14)
O10 0.065(2) 0.085(2) 0.065(2) 0.0291(18) 0.0416(18) 0.0206(18)
O11 0.0491(18) 0.083(2) 0.0568(19) 0.0272(18) 0.0140(15) 0.0081(17)
O12 0.0307(12) 0.0315(12) 0.0391(13) 0.0028(10) 0.0163(10) 0.0055(10)
O13 0.0261(11) 0.0327(12) 0.0323(11) -0.0003(9) 0.0114(9) 0.0048(9)
O14 0.0293(12) 0.0411(14) 0.0366(13) 0.0077(10) 0.0130(10) 0.0074(10)
C1 0.046(2) 0.047(2) 0.069(3) 0.012(2) 0.028(2) 0.0226(19)
C2 0.042(2) 0.044(2) 0.062(3) 0.0155(19) 0.0240(19) 0.0192(18)
C3 0.038(2) 0.066(3) 0.063(3) -0.008(2) 0.031(2) 0.0060(19)
C4 0.040(2) 0.056(3) 0.067(3) -0.007(2) 0.024(2) 0.0159(19)
C5 0.035(2) 0.083(3) 0.052(2) 0.003(2) 0.0077(18) 0.014(2)
C6 0.030(2) 0.081(3) 0.044(2) -0.015(2) 0.0084(18) -0.0032(19)
C7 0.042(2) 0.054(2) 0.044(2) -0.0130(18) 0.0207(17) -0.0012(18)
C8 0.065(3) 0.100(3) 0.086(3) -0.054(3) 0.025(2) -0.012(3)
C9 0.075(4) 0.118(5) 0.099(5) -0.041(4) 0.003(4) -0.017(4)
C10 0.104(5) 0.132(6) 0.094(5) -0.064(4) 0.044(4) -0.005(5)
C11 0.102(5) 0.090(5) 0.120(5) -0.041(4) 0.030(4) -0.015(4)
C9' 0.089(6) 0.112(7) 0.094(6) -0.040(5) 0.017(5) -0.024(6)
C10' 0.101(6) 0.109(7) 0.107(7) -0.049(6) 0.027(6) 0.001(6)
C11' 0.084(5) 0.106(6) 0.107(6) -0.037(6) 0.024(5) -0.021(5)
C12 0.043(2) 0.052(3) 0.069(3) 0.008(2) 0.019(2) -0.002(2)
C13 0.065(3) 0.053(3) 0.111(3) 0.005(2) 0.039(3) -0.007(2)
C14 0.078(4) 0.058(4) 0.138(6) -0.008(5) 0.037(4) 0.005(4)
C15 0.094(5) 0.083(5) 0.112(5) -0.021(5) 0.030(4) -0.009(5)
C16 0.101(5) 0.073(5) 0.125(6) 0.009(5) 0.049(5) -0.020(5)
C14' 0.083(6) 0.064(6) 0.126(6) 0.004(6) 0.029(6) 0.007(5)
C15' 0.097(6) 0.078(6) 0.118(6) -0.012(6) 0.036(5) -0.010(6)
C16' 0.083(6) 0.070(6) 0.132(7) 0.005(6) 0.036(5) -0.017(5)
C17 0.0300(19) 0.060(2) 0.038(2) -0.0045(17) 0.0073(15) 0.0106(17)
C18 0.042(2) 0.092(3) 0.060(2) -0.028(2) 0.0107(19) -0.004(2)
C19 0.041(3) 0.102(5) 0.067(4) -0.011(4) 0.003(3) 0.004(3)
C20 0.084(5) 0.091(5) 0.098(5) -0.029(4) 0.010(4) -0.017(4)
C21 0.066(4) 0.137(6) 0.075(4) -0.050(4) 0.018(3) -0.006(4)
C19' 0.048(5) 0.107(7) 0.080(6) -0.018(6) 0.012(5) -0.005(6)
C20' 0.069(5) 0.094(5) 0.092(6) -0.031(5) 0.010(5) -0.010(5)
C21' 0.070(6) 0.110(7) 0.067(5) -0.019(5) -0.001(5) -0.025(6)
C23 0.076(3) 0.107(3) 0.062(2) 0.030(2) 0.042(2) 0.018(3)
C22 0.051(2) 0.065(3) 0.047(2) 0.0115(19) 0.0232(19) 0.008(2)
C24 0.107(6) 0.098(5) 0.094(6) 0.034(4) 0.047(5) 0.013(5)
C25 0.091(4) 0.130(6) 0.086(5) 0.033(4) 0.057(4) 0.016(4)
C26 0.108(5) 0.139(6) 0.063(4) 0.011(4) 0.040(4) -0.004(5)
C24' 0.097(5) 0.122(7) 0.094(6) 0.033(5) 0.046(5) -0.001(5)
C25' 0.111(6) 0.127(6) 0.075(5) 0.016(5) 0.047(5) 0.017(5)
C26' 0.095(6) 0.106(6) 0.073(6) 0.043(5) 0.046(5) 0.019(5)
C27 0.050(2) 0.033(2) 0.085(3) -0.003(2) 0.029(2) 0.0045(18)
C28 0.0310(17) 0.0312(17) 0.054(2) 0.0005(15) 0.0178(16) 0.0029(14)
C29 0.0342(18) 0.0307(18) 0.057(2) 0.0004(16) 0.0210(16) 0.0015(14)
C30 0.0375(19) 0.0362(19) 0.045(2) -0.0068(15) 0.0165(16) 0.0035(15)
C31 0.0361(19) 0.0351(19) 0.052(2) 0.0122(16) 0.0169(16) 0.0095(15)

_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
N1 C1 1.472(6) . ?
N1 C5 1.482(5) . ?
N1 C4 1.487(5) . ?
N1 Tb1 2.654(3) . ?
Tb1 O11 2.313(3) 3_755 ?
Tb1 O6 2.359(3) . ?
Tb1 O4 2.367(3) . ?
Tb1 O12 2.386(2) . ?
Tb1 O1 2.420(3) . ?
Tb1 O2 2.420(3) . ?
Tb1 O3 2.488(3) . ?
Tb1 O5 2.798(4) . ?
Tb1 C7 2.963(4) . ?
Tb1 Mn1 3.4533(6) . ?
Mn1 O1 1.901(2) . ?
Mn1 O14 1.905(3) 3_755 ?
Mn1 O12 1.936(2) . ?
Mn1 O13 1.951(2) . ?
Mn1 O8 2.240(3) . ?
Mn1 O13 2.249(2) 3_755 ?
Mn1 Mn2 3.0923(8) . ?
Mn2 O10 2.062(3) . ?
Mn2 O5 2.117(3) 3_755 ?
Mn2 O9 2.123(3) . ?
Mn2 O14 2.156(3) 3_755 ?
Mn2 O13 2.208(2) . ?
O1 C2 1.411(4) . ?
O2 C3 1.424(5) . ?
O3 C6 1.422(5) . ?
O4 C7 1.254(5) . ?
O5 C7 1.247(5) . ?
O5 Mn2 2.117(3) 3_755 ?
O6 C12 1.256(5) . ?
O7 C12 1.243(6) . ?
O8 C17 1.269(5) . ?
O9 C17 1.256(5) . ?
O10 C22 1.255(5) . ?
O11 C22 1.249(5) . ?
O11 Tb1 2.313(3) 3_755 ?
O12 C29 1.437(4) . ?
O13 C30 1.431(4) . ?
O13 Mn1 2.249(2) 3_755 ?
O14 C31 1.413(5) . ?
O14 Mn1 1.905(3) 3_755 ?
O14 Mn2 2.156(3) 3_755 ?
C1 C2 1.523(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.493(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.507(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.512(6) . ?
C8 C10 1.476(7) . ?
C8 C11' 1.497(9) . ?
C8 C10' 1.532(9) . ?
C8 C9' 1.567(9) . ?
C8 C9 1.515(7) . ?
C8 C11 1.585(7) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C9' H9'A 0.9600 . ?
C9' H9'B 0.9600 . ?
C9' H9'C 0.9600 . ?
C10' H10D 0.9600 . ?
C10' H10E 0.9600 . ?
C10' H10F 0.9600 . ?
C11' H11D 0.9600 . ?
C11' H11E 0.9600 . ?
C11' H11F 0.9600 . ?
C12 C13 1.535(7) . ?
C13 C16' 1.507(8) . ?
C13 C14 1.507(7) . ?
C13 C15 1.524(7) . ?
C13 C15' 1.539(9) . ?
C13 C16 1.533(7) . ?
C13 C14' 1.538(8) . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 H14D 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C14' H14E 0.9600 . ?
C14' H14F 0.9600 . ?
C14' H14G 0.9600 . ?
C15' H15D 0.9600 . ?
C15' H15E 0.9600 . ?
C15' H15F 0.9600 . ?
C16' H16D 0.9600 . ?
C16' H16E 0.9600 . ?
C16' H16F 0.9600 . ?
C17 C18 1.534(6) . ?
C18 C21 1.485(6) . ?
C18 C19' 1.497(8) . ?
C18 C19 1.512(7) . ?
C18 C20' 1.524(8) . ?
C18 C20 1.563(7) . ?
C18 C21' 1.589(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C19' H19D 0.9600 . ?
C19' H19E 0.9600 . ?
C19' H19F 0.9600 . ?
C20' H20D 0.9600 . ?
C20' H20E 0.9600 . ?
C20' H20F 0.9600 . ?
C21' H21D 0.9600 . ?
C21' H21E 0.9600 . ?
C21' H21F 0.9600 . ?
C23 C25 1.499(7) . ?
C23 C25' 1.501(8) . ?
C23 C24 1.500(7) . ?
C23 C22 1.516(6) . ?
C23 C26' 1.516(8) . ?
C23 C24' 1.560(8) . ?
C23 C26 1.570(7) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C24' H24D 0.9600 . ?
C24' H24E 0.9600 . ?
C24' H24F 0.9600 . ?
C25' H25D 0.9600 . ?
C25' H25E 0.9600 . ?
C25' H25F 0.9600 . ?
C26' H26D 0.9600 . ?
C26' H26E 0.9600 . ?
C26' H26F 0.9600 . ?
C27 C28 1.539(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.524(5) . ?
C28 C31 1.537(5) . ?
C28 C30 1.525(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?

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
C1 N1 C5 111.3(4) . . ?
C1 N1 C4 109.8(3) . . ?
C5 N1 C4 111.8(3) . . ?
C1 N1 Tb1 104.9(2) . . ?
C5 N1 Tb1 112.9(3) . . ?
C4 N1 Tb1 105.8(2) . . ?
O11 Tb1 O6 71.67(13) 3_755 . ?
O11 Tb1 O4 81.67(13) 3_755 . ?
O6 Tb1 O4 140.43(12) . . ?
O11 Tb1 O12 84.87(11) 3_755 . ?
O6 Tb1 O12 87.50(10) . . ?
O4 Tb1 O12 119.23(9) . . ?
O11 Tb1 O1 132.25(10) 3_755 . ?
O6 Tb1 O1 136.59(10) . . ?
O4 Tb1 O1 82.94(10) . . ?
O12 Tb1 O1 64.38(8) . . ?
O11 Tb1 O2 87.72(12) 3_755 . ?
O6 Tb1 O2 72.16(11) . . ?
O4 Tb1 O2 78.22(11) . . ?
O12 Tb1 O2 159.63(10) . . ?
O1 Tb1 O2 132.30(9) . . ?
O11 Tb1 O3 137.62(13) 3_755 . ?
O6 Tb1 O3 68.69(11) . . ?
O4 Tb1 O3 140.10(11) . . ?
O12 Tb1 O3 79.10(9) . . ?
O1 Tb1 O3 73.74(10) . . ?
O2 Tb1 O3 93.94(11) . . ?
O11 Tb1 N1 147.88(12) 3_755 . ?
O6 Tb1 N1 112.94(11) . . ?
O4 Tb1 N1 76.04(11) . . ?
O12 Tb1 N1 126.24(9) . . ?
O1 Tb1 N1 67.64(9) . . ?
O2 Tb1 N1 65.43(11) . . ?
O3 Tb1 N1 65.34(10) . . ?
O11 Tb1 O5 66.23(11) 3_755 . ?
O6 Tb1 O5 134.08(11) . . ?
O4 Tb1 O5 48.74(9) . . ?
O12 Tb1 O5 71.62(8) . . ?
O1 Tb1 O5 69.67(9) . . ?
O2 Tb1 O5 122.16(10) . . ?
O3 Tb1 O5 140.27(10) . . ?
N1 Tb1 O5 112.38(10) . . ?
O11 Tb1 C7 71.20(13) 3_755 . ?
O6 Tb1 C7 142.18(12) . . ?
O4 Tb1 C7 24.04(11) . . ?
O12 Tb1 C7 96.12(10) . . ?
O1 Tb1 C7 76.58(10) . . ?
O2 Tb1 C7 99.40(11) . . ?
O3 Tb1 C7 148.98(12) . . ?
N1 Tb1 C7 95.08(12) . . ?
O5 Tb1 C7 24.79(10) . . ?
O11 Tb1 Mn1 112.67(9) 3_755 . ?
O6 Tb1 Mn1 111.84(8) . . ?
O4 Tb1 Mn1 105.13(8) . . ?
O12 Tb1 Mn1 32.68(6) . . ?
O1 Tb1 Mn1 32.04(6) . . ?
O2 Tb1 Mn1 159.56(8) . . ?
O3 Tb1 Mn1 70.35(7) . . ?
N1 Tb1 Mn1 95.45(7) . . ?
O5 Tb1 Mn1 70.48(6) . . ?
C7 Tb1 Mn1 89.01(8) . . ?
O1 Mn1 O14 98.46(11) . 3_755 ?
O1 Mn1 O12 83.71(10) . . ?
O14 Mn1 O12 171.74(10) 3_755 . ?
O1 Mn1 O13 174.88(11) . . ?
O14 Mn1 O13 86.40(10) 3_755 . ?
O12 Mn1 O13 91.25(10) . . ?
O1 Mn1 O8 92.62(10) . . ?
O14 Mn1 O8 90.13(11) 3_755 . ?
O12 Mn1 O8 97.75(11) . . ?
O13 Mn1 O8 88.97(10) . . ?
O1 Mn1 O13 99.49(10) . 3_755 ?
O14 Mn1 O13 85.80(10) 3_755 3_755 ?
O12 Mn1 O13 85.98(9) . 3_755 ?
O13 Mn1 O13 79.17(10) . 3_755 ?
O8 Mn1 O13 167.67(10) . 3_755 ?
O1 Mn1 Mn2 139.85(8) . . ?
O14 Mn1 Mn2 43.52(8) 3_755 . ?
O12 Mn1 Mn2 135.91(7) . . ?
O13 Mn1 Mn2 45.27(7) . . ?
O8 Mn1 Mn2 77.98(8) . . ?
O13 Mn1 Mn2 91.14(6) 3_755 . ?
O1 Mn1 Tb1 42.48(8) . . ?
O14 Mn1 Tb1 140.94(8) 3_755 . ?
O12 Mn1 Tb1 41.73(7) . . ?
O13 Mn1 Tb1 132.63(7) . . ?
O8 Mn1 Tb1 91.95(8) . . ?
O13 Mn1 Tb1 98.55(6) 3_755 . ?
Mn2 Mn1 Tb1 169.47(2) . . ?
O10 Mn2 O5 95.13(14) . 3_755 ?
O10 Mn2 O9 106.92(14) . . ?
O5 Mn2 O9 104.88(13) 3_755 . ?
O10 Mn2 O14 100.58(13) . 3_755 ?
O5 Mn2 O14 154.46(11) 3_755 3_755 ?
O9 Mn2 O14 89.72(11) . 3_755 ?
O10 Mn2 O13 164.80(13) . . ?
O5 Mn2 O13 85.17(11) 3_755 . ?
O9 Mn2 O13 87.60(11) . . ?
O14 Mn2 O13 74.44(9) 3_755 . ?
O10 Mn2 Mn1 138.07(11) . . ?
O5 Mn2 Mn1 124.05(9) 3_755 . ?
O9 Mn2 Mn1 79.12(8) . . ?
O14 Mn2 Mn1 37.48(7) 3_755 . ?
O13 Mn2 Mn1 38.88(6) . . ?
C2 O1 Mn1 123.0(2) . . ?
C2 O1 Tb1 120.9(2) . . ?
Mn1 O1 Tb1 105.47(10) . . ?
C3 O2 Tb1 123.8(3) . . ?
C6 O3 Tb1 110.7(2) . . ?
C7 O4 Tb1 105.7(3) . . ?
C7 O5 Mn2 164.3(3) . 3_755 ?
C7 O5 Tb1 85.0(3) . . ?
Mn2 O5 Tb1 99.29(12) 3_755 . ?
C12 O6 Tb1 141.4(3) . . ?
C17 O8 Mn1 127.0(3) . . ?
C17 O9 Mn2 131.7(3) . . ?
C22 O10 Mn2 124.5(3) . . ?
C22 O11 Tb1 148.1(3) . 3_755 ?
C29 O12 Mn1 120.5(2) . . ?
C29 O12 Tb1 115.8(2) . . ?
Mn1 O12 Tb1 105.59(10) . . ?
C30 O13 Mn1 121.4(2) . . ?
C30 O13 Mn2 120.0(2) . . ?
Mn1 O13 Mn2 95.85(10) . . ?
C30 O13 Mn1 113.8(2) . 3_755 ?
Mn1 O13 Mn1 100.83(10) . 3_755 ?
Mn2 O13 Mn1 101.18(10) . 3_755 ?
C31 O14 Mn1 126.9(2) . 3_755 ?
C31 O14 Mn2 120.3(2) . 3_755 ?
Mn1 O14 Mn2 98.99(11) 3_755 3_755 ?
N1 C1 C2 111.2(3) . . ?
N1 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
O1 C2 C1 109.5(3) . . ?
O1 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
O1 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?
O2 C3 C4 109.0(3) . . ?
O2 C3 H3A 109.9 . . ?
C4 C3 H3A 109.9 . . ?
O2 C3 H3B 109.9 . . ?
C4 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
N1 C4 C3 110.2(4) . . ?
N1 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
N1 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
N1 C5 C6 112.1(4) . . ?
N1 C5 H5A 109.2 . . ?
C6 C5 H5A 109.2 . . ?
N1 C5 H5B 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
O3 C6 C5 110.7(4) . . ?
O3 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
O3 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
O5 C7 O4 120.1(4) . . ?
O5 C7 C8 121.1(4) . . ?
O4 C7 C8 118.7(4) . . ?
O5 C7 Tb1 70.2(2) . . ?
O4 C7 Tb1 50.3(2) . . ?
C8 C7 Tb1 168.2(3) . . ?
C10 C8 C11' 125.2(10) . . ?
C10 C8 C7 113.2(5) . . ?
C11' C8 C7 120.5(10) . . ?
C10 C8 C10' 55.6(8) . . ?
C11' C8 C10' 111.7(8) . . ?
C7 C8 C10' 109.9(9) . . ?
C10 C8 C9' 50.2(8) . . ?
C11' C8 C9' 108.6(8) . . ?
C7 C8 C9' 98.7(9) . . ?
C10' C8 C9' 105.8(7) . . ?
C10 C8 C9 114.2(6) . . ?
C11' C8 C9 36.5(8) . . ?
C7 C8 C9 110.0(5) . . ?
C10' C8 C9 139.1(9) . . ?
C9' C8 C9 76.6(8) . . ?
C10 C8 C11 108.6(6) . . ?
C11' C8 C11 69.6(9) . . ?
C7 C8 C11 103.9(5) . . ?
C10' C8 C11 55.2(9) . . ?
C9' C8 C11 154.4(9) . . ?
C9 C8 C11 106.1(5) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C9' H9'A 109.5 . . ?
C8 C9' H9'B 109.5 . . ?
H9'A C9' H9'B 109.5 . . ?
C8 C9' H9'C 109.5 . . ?
H9'A C9' H9'C 109.5 . . ?
H9'B C9' H9'C 109.5 . . ?
C8 C10' H10D 109.5 . . ?
C8 C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C8 C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
C8 C11' H11D 109.5 . . ?
C8 C11' H11E 109.5 . . ?
H11D C11' H11E 109.5 . . ?
C8 C11' H11F 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
O7 C12 O6 124.2(5) . . ?
O7 C12 C13 118.7(4) . . ?
O6 C12 C13 117.1(4) . . ?
C16' C13 C14 129.5(9) . . ?
C16' C13 C15 70.9(7) . . ?
C14 C13 C15 110.6(6) . . ?
C16' C13 C15' 110.4(7) . . ?
C14 C13 C15' 68.5(7) . . ?
C15 C13 C15' 45.4(7) . . ?
C16' C13 C16 38.1(7) . . ?
C14 C13 C16 110.9(6) . . ?
C15 C13 C16 108.7(5) . . ?
C15' C13 C16 141.1(9) . . ?
C16' C13 C14' 110.4(7) . . ?
C14 C13 C14' 39.8(7) . . ?
C15 C13 C14' 144.5(9) . . ?
C15' C13 C14' 108.0(7) . . ?
C16 C13 C14' 77.4(7) . . ?
C16' C13 C12 114.8(8) . . ?
C14 C13 C12 113.2(5) . . ?
C15 C13 C12 104.8(6) . . ?
C15' C13 C12 106.9(8) . . ?
C16 C13 C12 108.3(6) . . ?
C14' C13 C12 106.1(8) . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C14 H14D 109.5 . . ?
H14B C14 H14D 109.5 . . ?
H14C C14 H14D 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C14' H14E 109.5 . . ?
C13 C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C13 C14' H14G 109.5 . . ?
H14E C14' H14G 109.5 . . ?
H14F C14' H14G 109.5 . . ?
C13 C15' H15D 109.5 . . ?
C13 C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C13 C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C13 C16' H16D 109.5 . . ?
C13 C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C13 C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
O9 C17 O8 123.8(4) . . ?
O9 C17 C18 117.9(4) . . ?
O8 C17 C18 118.3(4) . . ?
C21 C18 C19' 129.8(8) . . ?
C21 C18 C19 113.3(5) . . ?
C19' C18 C19 39.6(7) . . ?
C21 C18 C20' 58.7(7) . . ?
C19' C18 C20' 112.0(7) . . ?
C19 C18 C20' 140.8(7) . . ?
C21 C18 C17 112.4(5) . . ?
C19' C18 C17 116.5(7) . . ?
C19 C18 C17 108.4(5) . . ?
C20' C18 C17 109.8(7) . . ?
C21 C18 C20 109.6(5) . . ?
C19' C18 C20 68.0(8) . . ?
C19 C18 C20 107.6(5) . . ?
C20' C18 C20 53.3(7) . . ?
C17 C18 C20 105.3(5) . . ?
C21 C18 C21' 46.5(7) . . ?
C19' C18 C21' 107.9(7) . . ?
C19 C18 C21' 73.4(8) . . ?
C20' C18 C21' 104.6(7) . . ?
C17 C18 C21' 105.1(7) . . ?
C20 C18 C21' 147.4(7) . . ?
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 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C19' H19D 109.5 . . ?
C18 C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C18 C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C18 C20' H20D 109.5 . . ?
C18 C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C18 C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C18 C21' H21D 109.5 . . ?
C18 C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C18 C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C25 C23 C25' 58.9(7) . . ?
C25 C23 C24 114.1(6) . . ?
C25' C23 C24 141.6(8) . . ?
C25 C23 C22 112.0(5) . . ?
C25' C23 C22 107.5(7) . . ?
C24 C23 C22 109.5(6) . . ?
C25 C23 C26' 134.2(7) . . ?
C25' C23 C26' 112.4(7) . . ?
C24 C23 C26' 41.8(6) . . ?
C22 C23 C26' 113.2(6) . . ?
C25 C23 C24' 50.8(7) . . ?
C25' C23 C24' 108.7(7) . . ?
C24 C23 C24' 69.3(7) . . ?
C22 C23 C24' 107.3(7) . . ?
C26' C23 C24' 107.5(7) . . ?
C25 C23 C26 107.8(6) . . ?
C25' C23 C26 51.8(7) . . ?
C24 C23 C26 107.6(6) . . ?
C22 C23 C26 105.5(5) . . ?
C26' C23 C26 66.5(7) . . ?
C24' C23 C26 146.0(8) . . ?
O11 C22 O10 124.1(4) . . ?
O11 C22 C23 118.8(4) . . ?
O10 C22 C23 117.1(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C24' H24D 109.5 . . ?
C23 C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
C23 C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C23 C25' H25D 109.5 . . ?
C23 C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C23 C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
C23 C26' H26D 109.5 . . ?
C23 C26' H26E 109.5 . . ?
H26D C26' H26E 109.5 . . ?
C23 C26' H26F 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C31 112.3(3) . . ?
C29 C28 C30 111.8(3) . . ?
C31 C28 C30 110.7(3) . . ?
C29 C28 C27 106.8(3) . . ?
C31 C28 C27 107.7(3) . . ?
C30 C28 C27 107.3(3) . . ?
O12 C29 C28 115.7(3) . . ?
O12 C29 H29A 108.4 . . ?
C28 C29 H29A 108.4 . . ?
O12 C29 H29B 108.4 . . ?
C28 C29 H29B 108.4 . . ?
H29A C29 H29B 107.4 . . ?
O13 C30 C28 114.0(3) . . ?
O13 C30 H30A 108.8 . . ?
C28 C30 H30A 108.8 . . ?
O13 C30 H30B 108.8 . . ?
C28 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
O14 C31 C28 116.1(3) . . ?
O14 C31 H31A 108.3 . . ?
C28 C31 H31A 108.3 . . ?
O14 C31 H31B 108.3 . . ?
C28 C31 H31B 108.3 . . ?
H31A C31 H31B 107.4 . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.571
_refine_diff_density_min         -1.239
_refine_diff_density_rms         0.102


data_compound7
_database_code_depnum_ccdc_archive 'CCDC 902732'
#TrackingRef '902726-902732.cif'

_database_code_depnum_ccdc_archive 'CCDC 902732'
#TrackingRef 'Compound 7.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
The four tert. butyl groups were disordered into two positions
with occupancies of 60/40,70/30,64/36,54/46 respectively,
and the temperature factors of all atoms were restrained by using
command DELU/SIMU. The following refinement gave good ellipsoid plot.

The bond lengths and bond angles of those four tert. butyl cations
were restrained by using DFIX.


All the hydrogens were added geometrically. the singly-deprotonated
triethanolamine ligands (H2tea C) were confirmed by the charge
consideration and bond-valence-sum (BVS) calculations, but no
different diffraction density was found suitable for the definition
of the proton of H2tea- cations , and these protons were calculated
in the reported formula.
;
_chemical_name_common            
;
The four tert. butyl groups were disordered into two
positions with occupancies of 60/40,70/30,64/36,54/46 respectively, and
the temperature factors of all atoms were restrained by using command
DELU/SIMU. The following refinement gave good ellipsoid plot. The bond
lengths and bond angles of those four tert. butyl cations were
restrained by using DFIX. All the hydrogens were added geometrically. t
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H118 Dy2 Mn4 N2 O28'
_chemical_formula_sum            'C62 H118 Dy2 Mn4 N2 O28'
_chemical_formula_weight         1884.34

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n
_symmetry_space_group_name_hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.5402(11)
_cell_length_b                   11.4633(4)
_cell_length_c                   22.0523(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.085(3)
_cell_angle_gamma                90.00
_cell_volume                     4079.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2966
_cell_measurement_theta_min      2.3224
_cell_measurement_theta_max      27.5244

_exptl_crystal_description       Prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1912
_exptl_absorpt_coefficient_mu    2.482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3422
_exptl_absorpt_correction_T_max  0.6367
_exptl_absorpt_process_details   'CrystalClear (Rigaku Corp., 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 14.6306
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43364
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.52
_diffrn_reflns_theta_max         27.50
_reflns_number_total             9330
_reflns_number_gt                8405
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
# start Validation Reply Form

_vrf_PLAT041_compound7           
;
PROBLEM: Calc. and Reported SumFormula Strings Differ ?


RESPONSE: The four hydrogens of singly-deprotonated triethanolamine
ligands(H2tea-) were not added , but they were calculated in
the reported formula.
;

# end Validation Reply Form

# start Validation Reply Form

_vrf_PLAT860_compound7           
;
PROBLEM: Note: Number of Least-Squares Restraints ....... 486

RESPONSE: The four tert-butyl groups were each disordered into two positions
with occupancies of 60/40,70/30,64/36,54/46, respectively,
and the temperature factors of all atoms were restrained by using
the commands DELU/SIMU/ISOR.The bond lengths and bond angles of those
four tert-butyl groups were restrained by using DFIX.
;

# end Validation Reply Form


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+4.9692P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9330
_refine_ls_number_parameters     554
_refine_ls_number_restraints     552
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1203
_refine_ls_wR_factor_gt          0.1154
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.1718(2) 0.1778(3) -0.01250(18) 0.0419(8) Uani 1 1 d . . .
Dy1 Dy 0.279150(10) 0.016792(18) 0.055669(9) 0.03430(8) Uani 1 1 d . . .
Mn1 Mn 0.48802(4) 0.02204(6) -0.13267(3) 0.03759(15) Uani 1 1 d . . .
Mn2 Mn 0.40275(3) 0.03510(5) -0.03301(3) 0.02816(13) Uani 1 1 d . . .
C1 C 0.3923(3) 0.1864(5) 0.1524(2) 0.0488(11) Uani 1 1 d U A .
C2 C 0.4315(3) 0.2820(6) 0.2028(3) 0.0838(16) Uani 1 1 d DU . .
C3 C 0.4338(8) 0.3878(8) 0.1620(5) 0.104(3) Uani 0.656(9) 1 d PDU A 1
H3A H 0.4590 0.4521 0.1907 0.156 Uiso 0.656(9) 1 calc PR A 1
H3B H 0.3784 0.4084 0.1331 0.156 Uiso 0.656(9) 1 calc PR A 1
H3C H 0.4655 0.3696 0.1363 0.156 Uiso 0.656(9) 1 calc PR A 1
C4 C 0.5205(4) 0.2492(11) 0.2453(6) 0.104(3) Uani 0.656(9) 1 d PDU A 1
H4A H 0.5457 0.3104 0.2764 0.155 Uiso 0.656(9) 1 calc PR A 1
H4B H 0.5509 0.2383 0.2177 0.155 Uiso 0.656(9) 1 calc PR A 1
H4C H 0.5212 0.1781 0.2685 0.155 Uiso 0.656(9) 1 calc PR A 1
C5 C 0.3812(6) 0.3084(12) 0.2437(5) 0.107(3) Uani 0.656(9) 1 d PDU A 1
H5A H 0.4077 0.3694 0.2747 0.161 Uiso 0.656(9) 1 calc PR A 1
H5B H 0.3775 0.2395 0.2672 0.161 Uiso 0.656(9) 1 calc PR A 1
H5C H 0.3265 0.3330 0.2152 0.161 Uiso 0.656(9) 1 calc PR A 1
C3' C 0.3746(11) 0.3877(13) 0.1847(11) 0.108(4) Uani 0.344(9) 1 d PDU A 2
H3'A H 0.3991 0.4492 0.2158 0.162 Uiso 0.344(9) 1 calc PR A 2
H3'B H 0.3220 0.3669 0.1856 0.162 Uiso 0.344(9) 1 calc PR A 2
H3'C H 0.3666 0.4137 0.1413 0.162 Uiso 0.344(9) 1 calc PR A 2
C4' C 0.5190(9) 0.311(2) 0.2178(11) 0.098(4) Uani 0.344(9) 1 d PDU A 2
H4'A H 0.5359 0.3744 0.2485 0.147 Uiso 0.344(9) 1 calc PR A 2
H4'B H 0.5250 0.3327 0.1779 0.147 Uiso 0.344(9) 1 calc PR A 2
H4'C H 0.5530 0.2439 0.2366 0.147 Uiso 0.344(9) 1 calc PR A 2
C5' C 0.4221(14) 0.2230(18) 0.2613(7) 0.101(4) Uani 0.344(9) 1 d PDU A 2
H5'A H 0.4425 0.2739 0.2988 0.151 Uiso 0.344(9) 1 calc PR A 2
H5'B H 0.4534 0.1517 0.2714 0.151 Uiso 0.344(9) 1 calc PR A 2
H5'C H 0.3647 0.2061 0.2506 0.151 Uiso 0.344(9) 1 calc PR A 2
C6 C 0.1316(3) 0.2209(5) 0.0310(3) 0.0522(11) Uani 1 1 d U . .
H6A H 0.0874 0.2744 0.0067 0.063 Uiso 1 1 calc R . .
H6B H 0.1719 0.2630 0.0678 0.063 Uiso 1 1 calc R . .
C7 C 0.0971(3) 0.1225(5) 0.0564(3) 0.0535(12) Uani 1 1 d U A .
H7A H 0.0789 0.1506 0.0900 0.064 Uiso 1 1 calc R . .
H7B H 0.0498 0.0890 0.0209 0.064 Uiso 1 1 calc R . .
C8 C 0.1098(3) 0.1322(5) -0.0760(3) 0.0559(12) Uani 1 1 d U . .
H8A H 0.1204 0.1660 -0.1122 0.067 Uiso 1 1 calc R . .
H8B H 0.0547 0.1556 -0.0805 0.067 Uiso 1 1 calc R . .
C9 C 0.1134(3) 0.0004(5) -0.0796(3) 0.0543(12) Uani 1 1 d U A .
H9A H 0.0892 -0.0342 -0.0511 0.065 Uiso 1 1 calc R . .
H9B H 0.0814 -0.0252 -0.1244 0.065 Uiso 1 1 calc R . .
C10 C 0.2225(3) 0.2702(4) -0.0241(3) 0.0489(11) Uani 1 1 d U . .
H10A H 0.2540 0.3094 0.0172 0.059 Uiso 1 1 calc R . .
H10B H 0.1865 0.3274 -0.0542 0.059 Uiso 1 1 calc R . .
C11 C 0.2817(3) 0.2215(4) -0.0528(2) 0.0466(10) Uani 1 1 d U A .
H11A H 0.2506 0.1879 -0.0959 0.056 Uiso 1 1 calc R . .
H11B H 0.3163 0.2836 -0.0580 0.056 Uiso 1 1 calc R . .
C12 C 0.5555(2) 0.2526(3) -0.0007(2) 0.0369(8) Uani 1 1 d U . .
C13 C 0.5435(2) 0.1981(4) 0.0577(2) 0.0374(8) Uani 1 1 d U A .
H13A H 0.5938 0.2090 0.0968 0.045 Uiso 1 1 calc R . .
H13B H 0.4992 0.2389 0.0646 0.045 Uiso 1 1 calc R . .
C14 C 0.6262(2) 0.1943(3) -0.0138(2) 0.0383(8) Uani 1 1 d U . .
H14A H 0.6319 0.2334 -0.0508 0.046 Uiso 1 1 calc R . .
H14B H 0.6774 0.2061 0.0244 0.046 Uiso 1 1 calc R . .
C15 C 0.4744(2) 0.2536(4) -0.0622(2) 0.0405(9) Uani 1 1 d U A .
H15A H 0.4352 0.3036 -0.0536 0.049 Uiso 1 1 calc R . .
H15B H 0.4853 0.2883 -0.0981 0.049 Uiso 1 1 calc R . .
C16 C 0.5821(3) 0.3811(4) 0.0170(3) 0.0544(12) Uani 1 1 d U . .
H16A H 0.5901 0.4176 -0.0192 0.082 Uiso 1 1 calc R . .
H16B H 0.6329 0.3835 0.0555 0.082 Uiso 1 1 calc R . .
H16C H 0.5396 0.4218 0.0258 0.082 Uiso 1 1 calc R . .
C17 C 0.3032(3) -0.0513(5) -0.1794(2) 0.0450(10) Uani 1 1 d U A .
C18 C 0.2276(3) -0.1099(5) -0.2322(2) 0.0673(13) Uani 1 1 d DU . .
C19 C 0.2457(6) -0.1432(11) -0.2919(4) 0.098(3) Uani 0.671(8) 1 d PDU B 1
H19A H 0.1977 -0.1796 -0.3243 0.147 Uiso 0.671(8) 1 calc PR B 1
H19B H 0.2915 -0.1966 -0.2788 0.147 Uiso 0.671(8) 1 calc PR B 1
H19C H 0.2594 -0.0745 -0.3104 0.147 Uiso 0.671(8) 1 calc PR B 1
C20 C 0.2106(7) -0.2188(7) -0.2002(5) 0.099(3) Uani 0.671(8) 1 d PDU B 1
H20A H 0.1636 -0.2591 -0.2313 0.148 Uiso 0.671(8) 1 calc PR B 1
H20B H 0.1993 -0.1970 -0.1625 0.148 Uiso 0.671(8) 1 calc PR B 1
H20C H 0.2582 -0.2690 -0.1865 0.148 Uiso 0.671(8) 1 calc PR B 1
C21 C 0.1533(4) -0.0290(8) -0.2498(5) 0.075(2) Uani 0.671(8) 1 d PDU B 1
H21A H 0.1058 -0.0650 -0.2830 0.113 Uiso 0.671(8) 1 calc PR B 1
H21B H 0.1651 0.0433 -0.2664 0.113 Uiso 0.671(8) 1 calc PR B 1
H21C H 0.1422 -0.0142 -0.2112 0.113 Uiso 0.671(8) 1 calc PR B 1
C19' C 0.2158(12) -0.0440(16) -0.2952(6) 0.093(4) Uani 0.329(8) 1 d PDU B 2
H19D H 0.1699 -0.0767 -0.3313 0.139 Uiso 0.329(8) 1 calc PR B 2
H19E H 0.2652 -0.0504 -0.3038 0.139 Uiso 0.329(8) 1 calc PR B 2
H19F H 0.2050 0.0367 -0.2900 0.139 Uiso 0.329(8) 1 calc PR B 2
C20' C 0.2489(11) -0.2358(7) -0.2404(10) 0.090(4) Uani 0.329(8) 1 d PDU B 2
H20D H 0.2019 -0.2730 -0.2735 0.135 Uiso 0.329(8) 1 calc PR B 2
H20E H 0.2635 -0.2763 -0.1993 0.135 Uiso 0.329(8) 1 calc PR B 2
H20F H 0.2949 -0.2377 -0.2537 0.135 Uiso 0.329(8) 1 calc PR B 2
C21' C 0.1477(6) -0.1037(18) -0.2208(9) 0.082(3) Uani 0.329(8) 1 d PDU B 2
H21D H 0.1045 -0.1437 -0.2557 0.123 Uiso 0.329(8) 1 calc PR B 2
H21E H 0.1322 -0.0235 -0.2200 0.123 Uiso 0.329(8) 1 calc PR B 2
H21F H 0.1559 -0.1398 -0.1794 0.123 Uiso 0.329(8) 1 calc PR B 2
C22 C 0.1600(3) -0.2212(5) 0.0538(3) 0.0534(11) Uani 1 1 d U A .
C23 C 0.1514(3) -0.3540(5) 0.0406(3) 0.0748(14) Uani 1 1 d DU . .
C24 C 0.1152(7) -0.4070(10) 0.0857(5) 0.094(3) Uani 0.668(9) 1 d PDU C 1
H24A H 0.1095 -0.4897 0.0784 0.141 Uiso 0.668(9) 1 calc PR C 1
H24B H 0.0618 -0.3733 0.0767 0.141 Uiso 0.668(9) 1 calc PR C 1
H24C H 0.1512 -0.3919 0.1307 0.141 Uiso 0.668(9) 1 calc PR C 1
C25 C 0.2322(4) -0.4103(9) 0.0493(6) 0.088(3) Uani 0.668(9) 1 d PDU C 1
H25A H 0.2239 -0.4925 0.0409 0.132 Uiso 0.668(9) 1 calc PR C 1
H25B H 0.2716 -0.3979 0.0935 0.132 Uiso 0.668(9) 1 calc PR C 1
H25C H 0.2528 -0.3764 0.0188 0.132 Uiso 0.668(9) 1 calc PR C 1
C26 C 0.0903(6) -0.3614(10) -0.0296(3) 0.097(3) Uani 0.668(9) 1 d PDU C 1
H26A H 0.0805 -0.4417 -0.0425 0.146 Uiso 0.668(9) 1 calc PR C 1
H26B H 0.1122 -0.3216 -0.0576 0.146 Uiso 0.668(9) 1 calc PR C 1
H26C H 0.0391 -0.3254 -0.0335 0.146 Uiso 0.668(9) 1 calc PR C 1
C24' C 0.0720(7) -0.4098(17) 0.0390(11) 0.092(4) Uani 0.332(9) 1 d PDU C 2
H24D H 0.0729 -0.4918 0.0306 0.138 Uiso 0.332(9) 1 calc PR C 2
H24E H 0.0253 -0.3745 0.0048 0.138 Uiso 0.332(9) 1 calc PR C 2
H24F H 0.0678 -0.3982 0.0807 0.138 Uiso 0.332(9) 1 calc PR C 2
C25' C 0.2265(8) -0.4065(18) 0.0955(8) 0.094(4) Uani 0.332(9) 1 d PDU C 2
H25D H 0.2256 -0.4898 0.0907 0.141 Uiso 0.332(9) 1 calc PR C 2
H25E H 0.2252 -0.3869 0.1374 0.141 Uiso 0.332(9) 1 calc PR C 2
H25F H 0.2762 -0.3759 0.0931 0.141 Uiso 0.332(9) 1 calc PR C 2
C26' C 0.1597(13) -0.3709(19) -0.0249(6) 0.093(3) Uani 0.332(9) 1 d PDU C 2
H26D H 0.1545 -0.4522 -0.0361 0.140 Uiso 0.332(9) 1 calc PR C 2
H26E H 0.2130 -0.3433 -0.0213 0.140 Uiso 0.332(9) 1 calc PR C 2
H26F H 0.1170 -0.3278 -0.0586 0.140 Uiso 0.332(9) 1 calc PR C 2
C27 C 0.4068(3) -0.1284(5) 0.1939(2) 0.0522(11) Uani 1 1 d U A .
C28 C 0.4009(3) -0.1887(5) 0.2539(3) 0.0763(14) Uani 1 1 d DU . .
C29 C 0.3168(5) -0.1708(13) 0.2552(7) 0.093(3) Uani 0.538(8) 1 d PDU D 1
H29A H 0.3144 -0.2089 0.2932 0.140 Uiso 0.538(8) 1 calc PR D 1
H29B H 0.2753 -0.2032 0.2160 0.140 Uiso 0.538(8) 1 calc PR D 1
H29C H 0.3068 -0.0888 0.2572 0.140 Uiso 0.538(8) 1 calc PR D 1
C30 C 0.4214(9) -0.3150(6) 0.2507(7) 0.096(3) Uani 0.538(8) 1 d PDU D 1
H30A H 0.4182 -0.3556 0.2878 0.143 Uiso 0.538(8) 1 calc PR D 1
H30B H 0.4765 -0.3217 0.2519 0.143 Uiso 0.538(8) 1 calc PR D 1
H30C H 0.3826 -0.3486 0.2106 0.143 Uiso 0.538(8) 1 calc PR D 1
C31 C 0.4654(7) -0.1299(12) 0.3123(5) 0.102(3) Uani 0.538(8) 1 d PDU D 1
H31A H 0.4652 -0.1635 0.3521 0.152 Uiso 0.538(8) 1 calc PR D 1
H31B H 0.4534 -0.0481 0.3113 0.152 Uiso 0.538(8) 1 calc PR D 1
H31C H 0.5190 -0.1407 0.3109 0.152 Uiso 0.538(8) 1 calc PR D 1
C29' C 0.3228(6) -0.2628(13) 0.2266(8) 0.104(4) Uani 0.462(8) 1 d PDU D 2
H29D H 0.3153 -0.3026 0.2622 0.156 Uiso 0.462(8) 1 calc PR D 2
H29E H 0.3279 -0.3189 0.1961 0.156 Uiso 0.462(8) 1 calc PR D 2
H29F H 0.2758 -0.2135 0.2043 0.156 Uiso 0.462(8) 1 calc PR D 2
C30' C 0.4751(6) -0.2669(12) 0.2892(6) 0.088(3) Uani 0.462(8) 1 d PDU D 2
H30D H 0.4692 -0.3027 0.3265 0.132 Uiso 0.462(8) 1 calc PR D 2
H30E H 0.5249 -0.2212 0.3039 0.132 Uiso 0.462(8) 1 calc PR D 2
H30F H 0.4780 -0.3264 0.2595 0.132 Uiso 0.462(8) 1 calc PR D 2
C31' C 0.3916(10) -0.0962(11) 0.2999(7) 0.101(3) Uani 0.462(8) 1 d PDU D 2
H31D H 0.3878 -0.1331 0.3377 0.151 Uiso 0.462(8) 1 calc PR D 2
H31E H 0.3423 -0.0515 0.2771 0.151 Uiso 0.462(8) 1 calc PR D 2
H31F H 0.4389 -0.0454 0.3139 0.151 Uiso 0.462(8) 1 calc PR D 2
O1 O 0.4360(3) 0.1174(4) 0.1366(2) 0.0660(10) Uani 1 1 d . . .
O2 O 0.3145(2) 0.1814(4) 0.12438(17) 0.0576(9) Uani 1 1 d . . .
O3 O 0.1604(2) 0.0356(3) 0.08383(19) 0.0517(8) Uani 1 1 d . . .
O4 O 0.33180(16) 0.1350(2) -0.00999(13) 0.0332(5) Uani 1 1 d . . .
O5 O 0.1973(2) -0.0375(3) -0.05962(16) 0.0470(7) Uani 1 1 d . . .
O6 O 0.52425(15) 0.0766(2) 0.05011(13) 0.0305(5) Uani 1 1 d . . .
O7 O 0.61638(16) 0.0716(2) -0.02778(13) 0.0329(5) Uani 1 1 d . . .
O8 O 0.43660(16) 0.1435(3) -0.08326(14) 0.0358(6) Uani 1 1 d . . .
O9 O 0.29858(18) -0.0255(3) -0.12507(15) 0.0413(7) Uani 1 1 d . . .
O10 O 0.3661(2) -0.0341(4) -0.19223(16) 0.0534(9) Uani 1 1 d . . .
O11 O 0.2201(2) -0.1694(3) 0.04847(19) 0.0538(8) Uani 1 1 d . . .
O12 O 0.1051(3) -0.1710(4) 0.0675(3) 0.0804(14) Uani 1 1 d . . .
O13 O 0.3456(2) -0.0749(4) 0.15559(18) 0.0623(10) Uani 1 1 d . . .
O14 O 0.4751(3) -0.1372(4) 0.1875(2) 0.0675(11) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.0300(15) 0.049(2) 0.046(2) 0.0010(16) 0.0140(14) 0.0105(15)
Dy1 0.02539(11) 0.04272(13) 0.03436(12) 0.00088(7) 0.01125(8) 0.00548(7)
Mn1 0.0269(3) 0.0539(4) 0.0330(3) 0.0087(3) 0.0129(2) 0.0103(2)
Mn2 0.0221(2) 0.0338(3) 0.0283(3) 0.0028(2) 0.0096(2) 0.0066(2)
C1 0.043(2) 0.061(3) 0.045(2) -0.017(2) 0.0202(19) -0.003(2)
C2 0.072(3) 0.092(3) 0.082(3) -0.043(3) 0.023(3) -0.012(3)
C3 0.092(6) 0.086(5) 0.116(6) -0.031(4) 0.022(5) -0.011(5)
C4 0.077(4) 0.115(6) 0.092(6) -0.029(5) 0.004(4) -0.020(5)
C5 0.107(6) 0.122(6) 0.097(5) -0.059(5) 0.043(4) -0.007(5)
C3' 0.100(6) 0.092(6) 0.111(7) -0.037(6) 0.019(6) -0.004(6)
C4' 0.081(5) 0.104(7) 0.093(7) -0.028(6) 0.015(5) -0.024(6)
C5' 0.096(7) 0.107(7) 0.092(6) -0.038(6) 0.029(5) -0.018(6)
C6 0.040(2) 0.054(3) 0.064(3) -0.009(2) 0.022(2) 0.015(2)
C7 0.037(2) 0.066(3) 0.064(3) -0.010(2) 0.027(2) 0.008(2)
C8 0.031(2) 0.079(3) 0.046(2) 0.002(2) 0.0036(18) 0.014(2)
C9 0.029(2) 0.077(3) 0.049(3) -0.015(2) 0.0068(19) -0.005(2)
C10 0.040(2) 0.045(2) 0.067(3) 0.009(2) 0.026(2) 0.0186(18)
C11 0.042(2) 0.044(2) 0.058(3) 0.016(2) 0.024(2) 0.0191(18)
C12 0.0310(17) 0.0302(18) 0.051(2) 0.0007(16) 0.0178(16) 0.0047(14)
C13 0.0336(18) 0.0334(19) 0.044(2) -0.0063(16) 0.0141(16) 0.0043(15)
C14 0.0322(18) 0.0300(19) 0.055(2) 0.0014(17) 0.0192(17) 0.0024(15)
C15 0.0338(18) 0.034(2) 0.052(2) 0.0131(18) 0.0148(17) 0.0082(15)
C16 0.046(2) 0.034(2) 0.085(4) -0.004(2) 0.027(2) 0.0017(19)
C17 0.0279(18) 0.062(3) 0.038(2) -0.008(2) 0.0058(16) 0.0076(18)
C18 0.044(2) 0.090(3) 0.059(3) -0.031(2) 0.010(2) -0.002(2)
C19 0.068(5) 0.140(6) 0.075(4) -0.056(5) 0.015(4) -0.009(5)
C20 0.084(5) 0.088(5) 0.097(5) -0.030(4) 0.005(4) -0.015(4)
C21 0.040(3) 0.099(5) 0.067(5) -0.013(4) -0.001(3) 0.004(4)
C19' 0.071(6) 0.110(7) 0.075(6) -0.024(5) 0.004(5) -0.019(6)
C20' 0.067(6) 0.087(6) 0.094(7) -0.033(6) 0.008(6) -0.008(5)
C21' 0.048(5) 0.105(7) 0.076(6) -0.023(6) 0.005(5) -0.005(5)
C22 0.042(2) 0.049(3) 0.068(3) 0.007(2) 0.020(2) -0.001(2)
C23 0.062(3) 0.056(3) 0.106(4) -0.002(3) 0.033(3) -0.006(2)
C24 0.096(5) 0.072(5) 0.119(6) 0.006(5) 0.046(5) -0.019(5)
C25 0.071(4) 0.063(5) 0.129(6) -0.006(5) 0.037(4) 0.001(4)
C26 0.089(5) 0.082(5) 0.110(5) -0.023(5) 0.027(4) -0.005(5)
C24' 0.079(6) 0.067(6) 0.122(7) 0.001(6) 0.032(5) -0.016(6)
C25' 0.078(6) 0.069(6) 0.121(7) 0.004(6) 0.024(6) 0.003(6)
C26' 0.088(6) 0.075(6) 0.110(6) -0.015(6) 0.031(5) -0.008(6)
C27 0.048(2) 0.067(3) 0.044(2) 0.014(2) 0.021(2) 0.009(2)
C28 0.076(3) 0.104(4) 0.064(3) 0.027(3) 0.045(2) 0.016(3)
C29 0.087(5) 0.124(6) 0.087(5) 0.027(5) 0.054(4) 0.014(5)
C30 0.107(6) 0.101(5) 0.085(6) 0.032(5) 0.045(5) 0.013(5)
C31 0.106(6) 0.129(6) 0.075(5) 0.012(5) 0.042(5) -0.002(6)
C29' 0.096(5) 0.122(7) 0.095(6) 0.022(6) 0.040(5) 0.002(5)
C30' 0.097(6) 0.104(6) 0.072(6) 0.043(5) 0.042(5) 0.020(5)
C31' 0.109(6) 0.121(6) 0.080(5) 0.013(5) 0.046(5) 0.016(5)
O1 0.078(3) 0.063(2) 0.079(3) 0.003(2) 0.054(2) 0.021(2)
O2 0.0412(17) 0.073(2) 0.0509(19) -0.0180(17) 0.0094(14) -0.0081(16)
O3 0.0349(16) 0.060(2) 0.066(2) 0.0026(17) 0.0253(16) 0.0056(14)
O4 0.0268(12) 0.0366(14) 0.0351(13) 0.0039(11) 0.0109(10) 0.0103(10)
O5 0.0332(14) 0.062(2) 0.0425(17) -0.0115(15) 0.0110(13) 0.0009(14)
O6 0.0247(11) 0.0352(14) 0.0315(12) 0.0006(10) 0.0107(10) 0.0048(10)
O7 0.0304(12) 0.0317(13) 0.0379(14) 0.0031(11) 0.0149(11) 0.0066(10)
O8 0.0284(12) 0.0410(15) 0.0371(14) 0.0080(12) 0.0118(11) 0.0079(11)
O9 0.0285(13) 0.0583(19) 0.0329(14) -0.0081(13) 0.0076(11) 0.0039(12)
O10 0.0328(15) 0.091(3) 0.0334(16) -0.0071(16) 0.0096(13) 0.0050(16)
O11 0.0455(17) 0.0476(18) 0.077(2) 0.0020(17) 0.0331(17) -0.0037(14)
O12 0.060(2) 0.063(2) 0.141(4) 0.003(3) 0.065(3) -0.0005(19)
O13 0.0486(19) 0.081(3) 0.050(2) 0.0210(19) 0.0121(16) 0.0063(19)
O14 0.064(2) 0.087(3) 0.065(2) 0.030(2) 0.040(2) 0.020(2)

_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
N1 C10 1.470(6) . ?
N1 C8 1.490(6) . ?
N1 C6 1.480(6) . ?
N1 Dy1 2.644(4) . ?
Dy1 O13 2.303(3) . ?
Dy1 O2 2.346(4) . ?
Dy1 O11 2.350(3) . ?
Dy1 O7 2.376(2) 3_655 ?
Dy1 O3 2.406(3) . ?
Dy1 O4 2.416(3) . ?
Dy1 O5 2.460(3) . ?
Dy1 O1 2.870(5) . ?
Dy1 C1 2.991(5) . ?
Dy1 Mn2 3.4486(6) . ?
Mn1 O14 2.059(4) 3_655 ?
Mn1 O1 2.104(4) 3_655 ?
Mn1 O10 2.123(3) . ?
Mn1 O8 2.170(3) . ?
Mn1 O6 2.224(3) 3_655 ?
Mn1 Mn2 3.1093(8) . ?
Mn2 O4 1.901(3) . ?
Mn2 O8 1.908(3) . ?
Mn2 O7 1.938(3) 3_655 ?
Mn2 O6 1.949(3) 3_655 ?
Mn2 O9 2.244(3) . ?
Mn2 O6 2.250(3) . ?
C1 O1 1.242(6) . ?
C1 O2 1.260(6) . ?
C1 C2 1.521(7) . ?
C2 C5 1.5192(11) . ?
C2 C3 1.5208(11) . ?
C2 C3' 1.5202(11) . ?
C2 C4 1.5200(8) . ?
C2 C5' 1.5209(11) . ?
C2 C4' 1.475(13) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C3' H3'A 0.9600 . ?
C3' H3'B 0.9600 . ?
C3' H3'C 0.9600 . ?
C4' H4'A 0.9600 . ?
C4' H4'B 0.9600 . ?
C4' H4'C 0.9600 . ?
C5' H5'A 0.9600 . ?
C5' H5'B 0.9600 . ?
C5' H5'C 0.9600 . ?
C6 C7 1.489(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 O3 1.437(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.515(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 O5 1.429(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.519(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 O4 1.412(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C14 1.534(5) . ?
C12 C15 1.533(6) . ?
C12 C13 1.517(6) . ?
C12 C16 1.548(6) . ?
C13 O6 1.427(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 O7 1.436(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 O8 1.416(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 O9 1.266(5) . ?
C17 O10 1.258(6) . ?
C17 C18 1.535(6) . ?
C18 C19 1.5192(11) . ?
C18 C20 1.5208(11) . ?
C18 C20' 1.5201(11) . ?
C18 C19' 1.5208(11) . ?
C18 C21 1.5198(11) . ?
C18 C21' 1.5200(11) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C19' H19D 0.9600 . ?
C19' H19E 0.9600 . ?
C19' H19F 0.9600 . ?
C20' H20D 0.9600 . ?
C20' H20E 0.9600 . ?
C20' H20F 0.9600 . ?
C21' H21D 0.9600 . ?
C21' H21E 0.9600 . ?
C21' H21F 0.9600 . ?
C22 O11 1.256(6) . ?
C22 O12 1.255(6) . ?
C22 C23 1.546(7) . ?
C23 C25 1.5001(11) . ?
C23 C26 1.5005(11) . ?
C23 C24 1.5008(11) . ?
C23 C24' 1.5199(11) . ?
C23 C25' 1.5202(11) . ?
C23 C26' 1.5202(11) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C24' H24D 0.9600 . ?
C24' H24E 0.9600 . ?
C24' H24F 0.9600 . ?
C25' H25D 0.9600 . ?
C25' H25E 0.9600 . ?
C25' H25F 0.9600 . ?
C26' H26D 0.9600 . ?
C26' H26E 0.9600 . ?
C26' H26F 0.9600 . ?
C27 O13 1.237(6) . ?
C27 O14 1.264(6) . ?
C27 C28 1.532(6) . ?
C28 C30 1.5002(11) . ?
C28 C29 1.5002(11) . ?
C28 C31 1.5010(11) . ?
C28 C30' 1.5201(11) . ?
C28 C31' 1.5198(11) . ?
C28 C29' 1.5205(11) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C29' H29D 0.9600 . ?
C29' H29E 0.9600 . ?
C29' H29F 0.9600 . ?
C30' H30D 0.9600 . ?
C30' H30E 0.9600 . ?
C30' H30F 0.9600 . ?
C31' H31D 0.9600 . ?
C31' H31E 0.9600 . ?
C31' H31F 0.9600 . ?
O1 Mn1 2.104(4) 3_655 ?
O6 Mn2 1.949(3) 3_655 ?
O6 Mn1 2.224(3) 3_655 ?
O7 Mn2 1.938(3) 3_655 ?
O7 Dy1 2.376(2) 3_655 ?
O14 Mn1 2.059(4) 3_655 ?

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
C10 N1 C8 111.0(4) . . ?
C10 N1 C6 110.3(4) . . ?
C8 N1 C6 111.7(4) . . ?
C10 N1 Dy1 104.9(2) . . ?
C8 N1 Dy1 112.6(3) . . ?
C6 N1 Dy1 106.2(3) . . ?
O13 Dy1 O2 80.96(15) . . ?
O13 Dy1 O11 72.21(14) . . ?
O2 Dy1 O11 140.53(13) . . ?
O13 Dy1 O7 84.29(12) . 3_655 ?
O2 Dy1 O7 118.32(11) . 3_655 ?
O11 Dy1 O7 87.69(10) . 3_655 ?
O13 Dy1 O3 87.63(13) . . ?
O2 Dy1 O3 78.34(13) . . ?
O11 Dy1 O3 72.26(12) . . ?
O7 Dy1 O3 159.85(11) 3_655 . ?
O13 Dy1 O4 131.34(11) . . ?
O2 Dy1 O4 82.48(12) . . ?
O11 Dy1 O4 136.97(11) . . ?
O7 Dy1 O4 64.48(9) 3_655 . ?
O3 Dy1 O4 132.68(11) . . ?
O13 Dy1 O5 138.12(15) . . ?
O2 Dy1 O5 140.39(13) . . ?
O11 Dy1 O5 68.72(13) . . ?
O7 Dy1 O5 79.72(10) 3_655 . ?
O3 Dy1 O5 94.34(12) . . ?
O4 Dy1 O5 74.22(11) . . ?
O13 Dy1 N1 147.45(13) . . ?
O2 Dy1 N1 75.81(12) . . ?
O11 Dy1 N1 113.47(12) . . ?
O7 Dy1 N1 126.88(10) 3_655 . ?
O3 Dy1 N1 65.69(12) . . ?
O4 Dy1 N1 67.80(10) . . ?
O5 Dy1 N1 65.92(12) . . ?
O13 Dy1 O1 65.58(13) . . ?
O2 Dy1 O1 47.85(11) . . ?
O11 Dy1 O1 134.17(12) . . ?
O7 Dy1 O1 71.54(9) 3_655 . ?
O3 Dy1 O1 121.33(11) . . ?
O4 Dy1 O1 69.41(10) . . ?
O5 Dy1 O1 140.64(11) . . ?
N1 Dy1 O1 111.63(11) . . ?
O13 Dy1 C1 70.68(15) . . ?
O2 Dy1 C1 23.57(12) . . ?
O11 Dy1 C1 142.18(14) . . ?
O7 Dy1 C1 95.61(11) 3_655 . ?
O3 Dy1 C1 99.08(12) . . ?
O4 Dy1 C1 76.10(12) . . ?
O5 Dy1 C1 148.95(14) . . ?
N1 Dy1 C1 94.45(13) . . ?
O1 Dy1 C1 24.36(11) . . ?
O13 Dy1 Mn2 112.04(10) . . ?
O2 Dy1 Mn2 104.56(9) . . ?
O11 Dy1 Mn2 112.05(9) . . ?
O7 Dy1 Mn2 32.76(7) 3_655 . ?
O3 Dy1 Mn2 160.32(9) . . ?
O4 Dy1 Mn2 32.10(6) . . ?
O5 Dy1 Mn2 70.82(8) . . ?
N1 Dy1 Mn2 95.81(8) . . ?
O1 Dy1 Mn2 70.44(7) . . ?
C1 Dy1 Mn2 88.60(9) . . ?
O14 Mn1 O1 96.53(16) 3_655 3_655 ?
O14 Mn1 O10 107.64(16) 3_655 . ?
O1 Mn1 O10 104.17(17) 3_655 . ?
O14 Mn1 O8 99.87(15) 3_655 . ?
O1 Mn1 O8 154.46(14) 3_655 . ?
O10 Mn1 O8 89.37(12) . . ?
O14 Mn1 O6 163.85(15) 3_655 3_655 ?
O1 Mn1 O6 85.02(13) 3_655 3_655 ?
O10 Mn1 O6 87.43(12) . 3_655 ?
O8 Mn1 O6 73.89(10) . 3_655 ?
O14 Mn1 Mn2 137.17(13) 3_655 . ?
O1 Mn1 Mn2 123.58(11) 3_655 . ?
O10 Mn1 Mn2 78.75(9) . . ?
O8 Mn1 Mn2 37.29(8) . . ?
O6 Mn1 Mn2 38.56(7) 3_655 . ?
O4 Mn2 O8 98.50(12) . . ?
O4 Mn2 O7 83.48(11) . 3_655 ?
O8 Mn2 O7 171.94(12) . 3_655 ?
O4 Mn2 O6 174.81(12) . 3_655 ?
O8 Mn2 O6 86.43(11) . 3_655 ?
O7 Mn2 O6 91.41(11) 3_655 3_655 ?
O4 Mn2 O9 92.42(11) . . ?
O8 Mn2 O9 90.27(12) . . ?
O7 Mn2 O9 97.47(12) 3_655 . ?
O6 Mn2 O9 89.15(11) 3_655 . ?
O4 Mn2 O6 99.51(11) . . ?
O8 Mn2 O6 85.67(11) . . ?
O7 Mn2 O6 86.30(11) 3_655 . ?
O6 Mn2 O6 79.18(11) 3_655 . ?
O9 Mn2 O6 167.84(10) . . ?
O4 Mn2 Mn1 139.86(9) . . ?
O8 Mn2 Mn1 43.56(9) . . ?
O7 Mn2 Mn1 136.07(8) 3_655 . ?
O6 Mn2 Mn1 45.33(8) 3_655 . ?
O9 Mn2 Mn1 78.01(8) . . ?
O6 Mn2 Mn1 91.23(7) . . ?
O4 Mn2 Dy1 42.47(8) . . ?
O8 Mn2 Dy1 140.98(8) . . ?
O7 Mn2 Dy1 41.55(7) 3_655 . ?
O6 Mn2 Dy1 132.57(8) 3_655 . ?
O9 Mn2 Dy1 91.39(8) . . ?
O6 Mn2 Dy1 98.98(7) . . ?
Mn1 Mn2 Dy1 168.96(2) . . ?
O1 C1 O2 120.2(5) . . ?
O1 C1 C2 120.9(5) . . ?
O2 C1 C2 118.9(4) . . ?
O1 C1 Dy1 72.3(3) . . ?
O2 C1 Dy1 48.1(2) . . ?
C2 C1 Dy1 166.7(3) . . ?
C5 C2 C3 110.5(5) . . ?
C5 C2 C3' 61.5(9) . . ?
C3 C2 C3' 51.4(9) . . ?
C5 C2 C4 112.3(5) . . ?
C3 C2 C4 107.6(5) . . ?
C3' C2 C4 140.3(10) . . ?
C5 C2 C5' 45.9(8) . . ?
C3 C2 C5' 153.4(9) . . ?
C3' C2 C5' 107.4(6) . . ?
C4 C2 C5' 78.1(9) . . ?
C5 C2 C4' 128.2(11) . . ?
C3 C2 C4' 71.8(8) . . ?
C3' C2 C4' 113.5(8) . . ?
C4 C2 C4' 35.9(8) . . ?
C5' C2 C4' 111.0(8) . . ?
C5 C2 C1 112.2(6) . . ?
C3 C2 C1 104.5(6) . . ?
C3' C2 C1 108.7(9) . . ?
C4 C2 C1 109.4(6) . . ?
C5' C2 C1 97.6(9) . . ?
C4' C2 C1 117.1(10) . . ?
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 . . ?
C2 C3' H3'A 109.5 . . ?
C2 C3' H3'B 109.5 . . ?
H3'A C3' H3'B 109.5 . . ?
C2 C3' H3'C 109.5 . . ?
H3'A C3' H3'C 109.5 . . ?
H3'B C3' H3'C 109.5 . . ?
C2 C4' H4'A 109.5 . . ?
C2 C4' H4'B 109.5 . . ?
H4'A C4' H4'B 109.5 . . ?
C2 C4' H4'C 109.5 . . ?
H4'A C4' H4'C 109.5 . . ?
H4'B C4' H4'C 109.5 . . ?
C2 C5' H5'A 109.5 . . ?
C2 C5' H5'B 109.5 . . ?
H5'A C5' H5'B 109.5 . . ?
C2 C5' H5'C 109.5 . . ?
H5'A C5' H5'C 109.5 . . ?
H5'B C5' H5'C 109.5 . . ?
N1 C6 C7 111.0(4) . . ?
N1 C6 H6A 109.4 . . ?
C7 C6 H6A 109.4 . . ?
N1 C6 H6B 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
O3 C7 C6 108.8(4) . . ?
O3 C7 H7A 109.9 . . ?
C6 C7 H7A 109.9 . . ?
O3 C7 H7B 109.9 . . ?
C6 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
N1 C8 C9 111.7(4) . . ?
N1 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
N1 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
O5 C9 C8 110.2(4) . . ?
O5 C9 H9A 109.6 . . ?
C8 C9 H9A 109.6 . . ?
O5 C9 H9B 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
N1 C10 C11 111.5(4) . . ?
N1 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
N1 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
O4 C11 C10 109.1(4) . . ?
O4 C11 H11A 109.9 . . ?
C10 C11 H11A 109.9 . . ?
O4 C11 H11B 109.9 . . ?
C10 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
C14 C12 C15 112.0(4) . . ?
C14 C12 C13 111.8(3) . . ?
C15 C12 C13 111.4(3) . . ?
C14 C12 C16 106.1(3) . . ?
C15 C12 C16 107.4(3) . . ?
C13 C12 C16 107.8(4) . . ?
O6 C13 C12 114.1(3) . . ?
O6 C13 H13A 108.7 . . ?
C12 C13 H13A 108.7 . . ?
O6 C13 H13B 108.7 . . ?
C12 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
O7 C14 C12 115.5(3) . . ?
O7 C14 H14A 108.4 . . ?
C12 C14 H14A 108.4 . . ?
O7 C14 H14B 108.4 . . ?
C12 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
O8 C15 C12 115.9(3) . . ?
O8 C15 H15A 108.3 . . ?
C12 C15 H15A 108.3 . . ?
O8 C15 H15B 108.3 . . ?
C12 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O9 C17 O10 124.3(4) . . ?
O9 C17 C18 117.6(4) . . ?
O10 C17 C18 118.1(4) . . ?
C19 C18 C20 110.0(5) . . ?
C19 C18 C20' 60.8(8) . . ?
C20 C18 C20' 51.5(8) . . ?
C19 C18 C19' 48.3(8) . . ?
C20 C18 C19' 148.3(8) . . ?
C20' C18 C19' 108.3(6) . . ?
C19 C18 C21 112.5(5) . . ?
C20 C18 C21 108.3(5) . . ?
C20' C18 C21 140.8(8) . . ?
C19' C18 C21 70.6(8) . . ?
C19 C18 C21' 132.5(8) . . ?
C20 C18 C21' 66.4(8) . . ?
C20' C18 C21' 110.5(6) . . ?
C19' C18 C21' 108.9(6) . . ?
C21 C18 C21' 42.3(8) . . ?
C19 C18 C17 110.8(5) . . ?
C20 C18 C17 105.9(5) . . ?
C20' C18 C17 109.0(7) . . ?
C19' C18 C17 104.1(8) . . ?
C21 C18 C17 109.0(5) . . ?
C21' C18 C17 115.6(7) . . ?
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 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C19' H19D 109.5 . . ?
C18 C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C18 C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C18 C20' H20D 109.5 . . ?
C18 C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C18 C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C18 C21' H21D 109.5 . . ?
C18 C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C18 C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
O11 C22 O12 123.9(5) . . ?
O11 C22 C23 118.1(5) . . ?
O12 C22 C23 118.0(4) . . ?
C25 C23 C26 111.3(5) . . ?
C25 C23 C24 111.5(5) . . ?
C26 C23 C24 110.1(5) . . ?
C25 C23 C24' 129.3(10) . . ?
C26 C23 C24' 71.0(8) . . ?
C24 C23 C24' 39.1(8) . . ?
C25 C23 C25' 41.3(8) . . ?
C26 C23 C25' 147.6(10) . . ?
C24 C23 C25' 76.9(8) . . ?
C24' C23 C25' 110.6(6) . . ?
C25 C23 C26' 68.1(8) . . ?
C26 C23 C26' 46.2(8) . . ?
C24 C23 C26' 143.1(9) . . ?
C24' C23 C26' 110.6(6) . . ?
C25' C23 C26' 109.3(6) . . ?
C25 C23 C22 112.5(5) . . ?
C26 C23 C22 103.1(6) . . ?
C24 C23 C22 108.0(6) . . ?
C24' C23 C22 116.0(9) . . ?
C25' C23 C22 104.5(9) . . ?
C26' C23 C22 105.4(9) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C24' H24D 109.5 . . ?
C23 C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
C23 C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C23 C25' H25D 109.5 . . ?
C23 C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C23 C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
C23 C26' H26D 109.5 . . ?
C23 C26' H26E 109.5 . . ?
H26D C26' H26E 109.5 . . ?
C23 C26' H26F 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
O13 C27 O14 124.8(5) . . ?
O13 C27 C28 118.6(4) . . ?
O14 C27 C28 116.6(4) . . ?
C30 C28 C29 112.9(6) . . ?
C30 C28 C31 111.0(6) . . ?
C29 C28 C31 109.8(5) . . ?
C30 C28 C30' 44.1(7) . . ?
C29 C28 C30' 136.2(8) . . ?
C31 C28 C30' 67.6(7) . . ?
C30 C28 C31' 142.6(8) . . ?
C29 C28 C31' 61.9(7) . . ?
C31 C28 C31' 49.9(7) . . ?
C30' C28 C31' 111.3(6) . . ?
C30 C28 C29' 68.8(7) . . ?
C29 C28 C29' 49.0(7) . . ?
C31 C28 C29' 148.2(8) . . ?
C30' C28 C29' 109.3(6) . . ?
C31' C28 C29' 109.8(6) . . ?
C30 C28 C27 107.2(6) . . ?
C29 C28 C27 110.8(6) . . ?
C31 C28 C27 104.8(7) . . ?
C30' C28 C27 112.0(6) . . ?
C31' C28 C27 108.8(7) . . ?
C29' C28 C27 105.4(7) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C29' H29D 109.5 . . ?
C28 C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C28 C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C28 C30' H30D 109.5 . . ?
C28 C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C28 C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C28 C31' H31D 109.5 . . ?
C28 C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
C28 C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
C1 O1 Mn1 164.8(4) . 3_655 ?
C1 O1 Dy1 83.3(3) . . ?
Mn1 O1 Dy1 97.90(16) 3_655 . ?
C1 O2 Dy1 108.3(3) . . ?
C7 O3 Dy1 123.9(3) . . ?
C11 O4 Mn2 123.0(3) . . ?
C11 O4 Dy1 120.7(2) . . ?
Mn2 O4 Dy1 105.43(12) . . ?
C9 O5 Dy1 110.8(3) . . ?
C13 O6 Mn2 121.3(2) . 3_655 ?
C13 O6 Mn1 119.6(2) . 3_655 ?
Mn2 O6 Mn1 96.11(11) 3_655 3_655 ?
C13 O6 Mn2 114.0(2) . . ?
Mn2 O6 Mn2 100.82(11) 3_655 . ?
Mn1 O6 Mn2 101.23(10) 3_655 . ?
C14 O7 Mn2 120.6(2) . 3_655 ?
C14 O7 Dy1 115.7(2) . 3_655 ?
Mn2 O7 Dy1 105.69(11) 3_655 3_655 ?
C15 O8 Mn2 127.0(3) . . ?
C15 O8 Mn1 120.2(2) . . ?
Mn2 O8 Mn1 99.14(13) . . ?
C17 O9 Mn2 126.6(3) . . ?
C17 O10 Mn1 131.9(3) . . ?
C22 O11 Dy1 141.9(3) . . ?
C27 O13 Dy1 149.1(3) . . ?
C27 O14 Mn1 122.9(3) . 3_655 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.634
_refine_diff_density_min         -1.057
_refine_diff_density_rms         0.104

# = = = = = = = = = = = = = = = = = = = = = = = = = = = = END