# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s
_audit_block_doi                 10.5517/cc143csd
_database_code_depnum_ccdc_archive 'CCDC 1045933'
_audit_update_record             
;
2015-11-05 deposited with the CCDC.
2015-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C120 H99.50 La4 Mn8 N8.50 O51.50'
_chemical_formula_weight         3479.74

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'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.3054(4)
_cell_length_b                   14.7076(4)
_cell_length_c                   17.1296(4)
_cell_angle_alpha                66.248(2)
_cell_angle_beta                 88.795(2)
_cell_angle_gamma                84.011(2)
_cell_volume                     3279.89(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17045
_cell_measurement_theta_min      3.1240
_cell_measurement_theta_max      28.6970

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_F_000             1719
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_absorpt_coefficient_mu    2.105
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60225
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_reflns_number            35030
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.862
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11527
_reflns_number_gt                9157
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 209 30 ' '
2 0.061 0.683 0.337 13 1 ' '
3 0.938 0.317 0.663 13 1 ' '
_platon_squeeze_details          
;
The unit cell contains 0.5 hmpH molecules which have been treated as a diffuse
contribution to the overall scattering without specific atom positions by SQUEEZE/ PLATON.
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
diamond 3.0
;
_computing_publication_material  
;
olex2-1.2
;
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0529P)²+11.9719P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11527
_refine_ls_number_parameters     841
_refine_ls_number_restraints     172
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1273
_refine_ls_wR_factor_gt          0.1192
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.121
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.62410(3) 0.25654(2) 0.38490(2) 0.03210(11) Uani 1 1 d . . . . .
La2 La 0.70385(2) 0.35560(2) 0.13995(2) 0.02803(11) Uani 1 1 d . . . . .
Mn1 Mn 0.52500(6) 0.48474(5) 0.22665(5) 0.02447(19) Uani 1 1 d . . . . .
Mn2 Mn 0.46982(6) 0.28591(5) 0.21524(5) 0.02508(19) Uani 1 1 d . . . . .
Mn3 Mn 0.47224(6) 0.40692(5) -0.00502(5) 0.0282(2) Uani 1 1 d . . . . .
Mn4 Mn 0.36286(6) 0.49622(6) 0.10180(6) 0.0331(2) Uani 1 1 d . U . . .
O1 O 0.8437(5) 0.3693(6) 0.2145(6) 0.105(2) Uani 1 1 d . . . . .
O3 O 0.7944(3) 0.4823(3) 0.0370(3) 0.0456(11) Uani 1 1 d . . . . .
O4 O 0.7977(5) 0.1867(5) 0.2086(5) 0.093(2) Uani 1 1 d . . . . .
O6 O 0.7440(3) 0.2910(3) 0.0301(3) 0.0395(10) Uani 1 1 d . . . . .
O7 O 0.5847(3) 0.2304(2) 0.1504(2) 0.0260(8) Uani 1 1 d . . . . .
O8 O 0.5296(3) 0.2609(3) 0.0209(2) 0.0366(10) Uani 1 1 d . . . . .
O9 O 0.5249(2) 0.4536(2) -0.1146(2) 0.0259(8) Uani 1 1 d . . . . .
O10 O 0.3571(3) 0.3550(3) -0.0435(3) 0.0392(10) Uani 1 1 d . . . . .
O11 O 0.4061(3) 0.5424(3) -0.0199(3) 0.0318(8) Uani 1 1 d . U . . .
O12 O 0.4253(3) 0.3741(2) 0.1061(2) 0.0280(8) Uani 1 1 d . . . . .
O13 O 0.2436(3) 0.4439(3) 0.1018(3) 0.0451(11) Uani 1 1 d . . . . .
O14 O 0.2919(3) 0.6142(3) 0.1080(3) 0.0410(10) Uani 1 1 d . . . . .
O17 O 0.5597(3) 0.4327(3) 0.3432(2) 0.0329(9) Uani 1 1 d . . . . .
O18 O 0.6649(3) 0.5186(3) 0.1710(2) 0.0280(8) Uani 1 1 d . . . . .
O19 O 0.4778(4) 0.2659(3) 0.4778(3) 0.0540(13) Uani 1 1 d . . . . .
O20 O 0.4306(5) 0.1387(5) 0.5826(4) 0.088(2) Uani 1 1 d . . . . .
O21 O 0.5533(4) 0.1193(4) 0.5135(3) 0.0572(14) Uani 1 1 d . . . . .
O22 O 0.6749(5) 0.2829(6) 0.5204(4) 0.0805(18) Uani 1 1 d . . . . .
O23 O 0.7887(6) 0.1927(6) 0.6091(4) 0.117(3) Uani 1 1 d . . . . .
O24 O 0.7567(5) 0.1580(4) 0.5007(4) 0.0782(18) Uani 1 1 d . . . . .
O25 O 0.5658(3) 0.3574(2) 0.2295(2) 0.0262(8) Uani 1 1 d . . . . .
O26 O 0.4973(3) 0.1953(3) 0.3277(2) 0.0401(10) Uani 1 1 d . . . . .
N1 N 0.7400(6) 0.2095(6) 0.5464(4) 0.077(2) Uani 1 1 d . . . . .
N2 N 0.4857(5) 0.1738(5) 0.5265(4) 0.0562(17) Uani 1 1 d . . . . .
N3 N 0.4935(3) 0.6111(3) 0.2473(3) 0.0293(11) Uani 1 1 d . . . . .
N4 N 0.3877(4) 0.1791(3) 0.2177(3) 0.0333(11) Uani 1 1 d . . . . .
C1 C 0.9081(7) 0.3986(8) 0.3248(7) 0.0860(18) Uani 1 1 d . U . . .
C2 C 0.9050(8) 0.3903(9) 0.4059(8) 0.104(2) Uani 1 1 d . U . . .
H2A H 0.8524 0.3678 0.4380 0.125 Uiso 1 1 calc R U . . .
C3 C 0.9771(9) 0.4143(10) 0.4417(9) 0.118(2) Uani 1 1 d . U . . .
H3A H 0.9786 0.4012 0.4996 0.141 Uiso 1 1 calc R U . . .
C4 C 1.0451(10) 0.4571(11) 0.3910(10) 0.126(2) Uani 1 1 d . U . . .
H4A H 1.0920 0.4762 0.4162 0.152 Uiso 1 1 calc R U . . .
C5 C 1.0560(9) 0.4781(11) 0.3015(10) 0.123(2) Uani 1 1 d . U . . .
H5A H 1.1021 0.5140 0.2671 0.148 Uiso 1 1 calc R U . . .
C6 C 0.9825(8) 0.4338(9) 0.2731(9) 0.106(2) Uani 1 1 d . U . . .
H6A H 0.9865 0.4298 0.2203 0.128 Uiso 1 1 calc R U . . .
C7 C 0.8314(7) 0.3655(8) 0.2892(8) 0.083(2) Uani 1 1 d . U . . .
C8 C 0.8169(8) 0.0297(7) 0.3188(7) 0.0857(19) Uani 1 1 d . U . . .
C9 C 0.9039(9) 0.0068(8) 0.2809(8) 0.110(2) Uani 1 1 d . U . . .
H9A H 0.9278 0.0569 0.2344 0.132 Uiso 1 1 calc R U . . .
C10 C 0.9510(10) -0.0879(9) 0.3130(9) 0.130(3) Uani 1 1 d . U . . .
H10A H 1.0052 -0.1025 0.2875 0.156 Uiso 1 1 calc R U . . .
C11 C 0.9187(12) -0.1554(10) 0.3789(10) 0.141(3) Uani 1 1 d . U . . .
H11A H 0.9556 -0.2164 0.4018 0.169 Uiso 1 1 calc R U . . .
C12 C 0.8434(11) -0.1494(10) 0.4164(10) 0.138(3) Uani 1 1 d . U . . .
H12A H 0.8224 -0.2037 0.4613 0.165 Uiso 1 1 calc R U . . .
C13 C 0.7929(10) -0.0526(9) 0.3844(8) 0.119(3) Uani 1 1 d . U . . .
H13A H 0.7375 -0.0452 0.4117 0.143 Uiso 1 1 calc R U . . .
C14 C 0.7732(8) 0.1285(7) 0.2820(7) 0.077(2) Uani 1 1 d . U . . .
C15 C 0.5931(4) 0.0955(4) 0.1080(4) 0.0281(12) Uani 1 1 d . . . . .
C16 C 0.5898(6) 0.0630(5) 0.0433(5) 0.0525(19) Uani 1 1 d . . . . .
H16A H 0.5694 0.1073 -0.0113 0.063 Uiso 1 1 calc R U . . .
C17 C 0.6176(6) -0.0374(6) 0.0605(6) 0.067(3) Uani 1 1 d . . . . .
H17A H 0.6172 -0.0602 0.0171 0.080 Uiso 1 1 calc R U . . .
C18 C 0.6458(5) -0.1028(5) 0.1427(6) 0.060(2) Uani 1 1 d . . . . .
H18A H 0.6650 -0.1693 0.1540 0.072 Uiso 1 1 calc R U . . .
C19 C 0.6457(6) -0.0715(5) 0.2067(6) 0.062(2) Uani 1 1 d . . . . .
H19A H 0.6623 -0.1167 0.2620 0.074 Uiso 1 1 calc R U . . .
C20 C 0.6208(5) 0.0285(4) 0.1897(4) 0.0447(16) Uani 1 1 d . . . . .
H20A H 0.6227 0.0506 0.2334 0.054 Uiso 1 1 calc R U . . .
C21 C 0.5673(4) 0.2026(4) 0.0907(4) 0.0275(12) Uani 1 1 d . . . . .
C22 C 0.2460(4) 0.3444(4) -0.1391(4) 0.0343(14) Uani 1 1 d . . . . .
C23 C 0.2213(6) 0.3738(6) -0.2239(6) 0.061(2) Uani 1 1 d . . . . .
H23A H 0.2492 0.4257 -0.2656 0.073 Uiso 1 1 calc R U . . .
C24 C 0.1548(7) 0.3263(8) -0.2474(8) 0.101(4) Uani 1 1 d . . . . .
H24A H 0.1398 0.3443 -0.3047 0.121 Uiso 1 1 calc R U . . .
C25 C 0.1121(7) 0.2530(8) -0.1853(10) 0.097(4) Uani 1 1 d . . . . .
H25A H 0.0678 0.2209 -0.2008 0.117 Uiso 1 1 calc R U . . .
C26 C 0.1326(7) 0.2258(6) -0.1020(8) 0.080(3) Uani 1 1 d . . . . .
H26A H 0.1004 0.1776 -0.0607 0.096 Uiso 1 1 calc R U . . .
C27 C 0.2019(5) 0.2695(5) -0.0775(6) 0.055(2) Uani 1 1 d . . . . .
H27A H 0.2184 0.2483 -0.0202 0.066 Uiso 1 1 calc R U . . .
C28 C 0.3171(4) 0.3959(4) -0.1157(4) 0.0284(12) Uani 1 1 d . . . . .
C29 C 0.3359(4) 0.1790(4) 0.1533(4) 0.0362(14) Uani 1 1 d . . . . .
H29A H 0.3333 0.2340 0.1013 0.043 Uiso 1 1 calc R U . . .
C30 C 0.2865(5) 0.0999(5) 0.1620(5) 0.0508(18) Uani 1 1 d . . . . .
H30A H 0.2529 0.1002 0.1160 0.061 Uiso 1 1 calc R U . . .
C31 C 0.2882(6) 0.0205(5) 0.2403(5) 0.063(2) Uani 1 1 d . . . . .
H31A H 0.2541 -0.0330 0.2483 0.076 Uiso 1 1 calc R U . . .
C32 C 0.3402(6) 0.0208(5) 0.3061(5) 0.064(2) Uani 1 1 d . . . . .
H32A H 0.3412 -0.0323 0.3593 0.077 Uiso 1 1 calc R U . . .
C33 C 0.3916(5) 0.1003(5) 0.2939(4) 0.0457(17) Uani 1 1 d . . . . .
C34 C 0.4522(6) 0.1066(5) 0.3607(4) 0.054(2) Uani 1 1 d . . . . .
H34A H 0.4141 0.1055 0.4085 0.065 Uiso 1 1 calc R U . . .
H34B H 0.4992 0.0492 0.3812 0.065 Uiso 1 1 calc R U . . .
C35 C 0.1162(4) 0.3908(4) 0.0537(4) 0.0323(13) Uani 1 1 d . . . . .
C36 C 0.1061(5) 0.3168(5) 0.1327(5) 0.0507(18) Uani 1 1 d . . . . .
H36A H 0.1471 0.3071 0.1775 0.061 Uiso 1 1 calc R U . . .
C37 C 0.0339(6) 0.2562(6) 0.1455(5) 0.065(2) Uani 1 1 d . . . . .
H37A H 0.0258 0.2064 0.1991 0.078 Uiso 1 1 calc R U . . .
C38 C -0.0258(5) 0.2700(6) 0.0783(6) 0.061(2) Uani 1 1 d . . . . .
H38A H -0.0733 0.2286 0.0868 0.073 Uiso 1 1 calc R U . . .
C39 C -0.0157(5) 0.3444(6) -0.0010(5) 0.0528(19) Uani 1 1 d . . . . .
H39A H -0.0568 0.3543 -0.0457 0.063 Uiso 1 1 calc R U . . .
C40 C 0.0564(4) 0.4046(5) -0.0137(5) 0.0451(16) Uani 1 1 d . . . . .
H40A H 0.0647 0.4542 -0.0674 0.054 Uiso 1 1 calc R U . . .
C41 C 0.1936(4) 0.4563(4) 0.0369(4) 0.0350(14) Uani 1 1 d . . . . .
C42 C 0.2073(4) 0.7723(4) 0.0726(4) 0.0333(14) Uani 1 1 d . . . . .
C43 C 0.1972(5) 0.7566(5) 0.1574(5) 0.0450(16) Uani 1 1 d . . . . .
H43A H 0.2202 0.6958 0.2002 0.054 Uiso 1 1 calc R U . . .
C44 C 0.1528(5) 0.8316(7) 0.1784(6) 0.062(2) Uani 1 1 d . . . . .
H44A H 0.1459 0.8209 0.2355 0.074 Uiso 1 1 calc R U . . .
C45 C 0.1193(6) 0.9203(6) 0.1171(7) 0.068(2) Uani 1 1 d . . . . .
H45A H 0.0892 0.9700 0.1320 0.081 Uiso 1 1 calc R U . . .
C46 C 0.1298(5) 0.9374(5) 0.0320(6) 0.064(2) Uani 1 1 d . . . . .
H46A H 0.1069 0.9987 -0.0101 0.077 Uiso 1 1 calc R U . . .
C47 C 0.1742(4) 0.8635(5) 0.0092(5) 0.0445(16) Uani 1 1 d . . . . .
H47A H 0.1817 0.8750 -0.0480 0.053 Uiso 1 1 calc R U . . .
C48 C 0.2553(4) 0.6931(4) 0.0471(4) 0.0345(14) Uani 1 1 d . . . . .
C49 C 0.3039(8) 0.4139(7) 0.3747(6) 0.038(3) Uiso 0.5 1 d D U P A 1
C50 C 0.2984(8) 0.5153(7) 0.3505(8) 0.059(4) Uiso 0.5 1 d D U P A 1
H50A H 0.3153 0.5503 0.2944 0.071 Uiso 0.5 1 calc R U P A 1
C51 C 0.2728(11) 0.5745(10) 0.3932(9) 0.077(5) Uiso 0.5 1 d D U P A 1
H51A H 0.2661 0.6439 0.3711 0.092 Uiso 0.5 1 calc R U P A 1
C52 C 0.2593(13) 0.5104(11) 0.4746(10) 0.083(5) Uiso 0.5 1 d D U P A 1
H52A H 0.2448 0.5411 0.5121 0.100 Uiso 0.5 1 calc R U P A 1
C53 C 0.2633(15) 0.4070(11) 0.5116(11) 0.100(7) Uiso 0.5 1 d D U P A 1
H53A H 0.2539 0.3727 0.5696 0.120 Uiso 0.5 1 calc R U P A 1
C54 C 0.2824(12) 0.3559(11) 0.4578(7) 0.076(5) Uiso 0.5 1 d D U P A 1
H54A H 0.2805 0.2873 0.4772 0.091 Uiso 0.5 1 calc R U P A 1
C55 C 0.3319(10) 0.3682(8) 0.3135(7) 0.055(4) Uiso 0.5 1 d D U P A 1
O16 O 0.3089(12) 0.2872(10) 0.3270(9) 0.107(5) Uiso 0.5 1 d D U P A 1
O15 O 0.3800(10) 0.4132(10) 0.2543(9) 0.090(6) Uiso 0.5 1 d D U P A 1
O01 O 0.3794(6) 0.4248(7) 0.2233(7) 0.038(2) Uiso 0.5 1 d D U P A 2
C01 C 0.3009(9) 0.4317(10) 0.2723(9) 0.054(4) Uiso 0.5 1 d D U P A 2
H01A H 0.2481 0.4702 0.2349 0.065 Uiso 0.5 1 calc R U P A 2
H01B H 0.3154 0.4659 0.3078 0.065 Uiso 0.5 1 calc R U P A 2
C02 C 0.2747(18) 0.3283(14) 0.3282(15) 0.113(8) Uiso 0.5 1 d D U P A 2
H02A H 0.2211 0.3341 0.3613 0.169 Uiso 0.5 1 calc R U P A 2
H02B H 0.2596 0.2948 0.2930 0.169 Uiso 0.5 1 calc R U P A 2
H02C H 0.3267 0.2906 0.3658 0.169 Uiso 0.5 1 calc R U P A 2
C56 C 0.5111(5) 0.5994(4) 0.3279(4) 0.0397(15) Uani 1 1 d . . . . .
C57 C 0.4959(6) 0.6795(5) 0.3517(5) 0.057(2) Uani 1 1 d . . . . .
H57A H 0.5100 0.6715 0.4070 0.068 Uiso 1 1 calc R U . . .
C58 C 0.4597(6) 0.7703(5) 0.2922(5) 0.054(2) Uani 1 1 d . . . . .
H58A H 0.4483 0.8245 0.3073 0.065 Uiso 1 1 calc R U . . .
C59 C 0.4402(5) 0.7818(4) 0.2103(4) 0.0436(16) Uani 1 1 d . . . . .
H59A H 0.4144 0.8432 0.1701 0.052 Uiso 1 1 calc R U . . .
C60 C 0.4592(4) 0.7015(4) 0.1888(4) 0.0344(14) Uani 1 1 d . . . . .
H60A H 0.4483 0.7095 0.1329 0.041 Uiso 1 1 calc R U . . .
C61 C 0.5447(6) 0.4961(4) 0.3878(4) 0.0501(18) Uani 1 1 d . . . . .
H61A H 0.6030 0.4964 0.4156 0.060 Uiso 1 1 calc R U . . .
H61B H 0.4985 0.4708 0.4315 0.060 Uiso 1 1 calc R U . . .
O5 O 0.7097(5) 0.1606(6) 0.3126(5) 0.102(2) Uani 1 1 d . U . . .
O2 O 0.7623(5) 0.3420(5) 0.3212(5) 0.097(2) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 O5 2.451(6) . ?
La1 O2 2.450(7) . ?
La1 O17 2.472(4) . ?
La1 O26 2.487(4) . ?
La1 O25 2.576(4) . ?
La1 O21 2.589(4) . ?
La1 O24 2.627(5) . ?
La1 O22 2.630(6) . ?
La1 O19 2.628(5) . ?
La1 N2 3.034(6) . ?
La1 N1 3.049(7) . ?
La1 Mn1 3.5303(8) . ?
La2 O3 2.453(4) . ?
La2 O6 2.461(4) . ?
La2 O1 2.464(7) . ?
La2 O11 2.472(4) 2_665 ?
La2 O25 2.480(4) . ?
La2 O4 2.524(6) . ?
La2 O7 2.589(4) . ?
La2 O18 2.660(4) . ?
La2 Mn2 3.6595(9) . ?
La2 Mn1 3.6684(8) . ?
Mn1 O9 1.880(4) 2_665 ?
Mn1 O25 1.885(3) . ?
Mn1 O17 1.884(4) . ?
Mn1 N3 2.033(4) . ?
Mn1 O18 2.216(4) . ?
Mn1 O01 2.356(9) . ?
Mn1 O15 2.376(14) . ?
Mn1 Mn4 3.1334(12) . ?
Mn1 Mn2 3.1877(10) . ?
Mn2 O26 1.870(4) . ?
Mn2 O12 1.873(4) . ?
Mn2 O25 1.889(4) . ?
Mn2 N4 2.044(5) . ?
Mn2 O7 2.231(4) . ?
Mn2 O01 2.352(9) . ?
Mn2 O15 2.464(12) . ?
Mn2 Mn4 3.1593(11) . ?
Mn3 O9 1.891(4) . ?
Mn3 O12 1.892(4) . ?
Mn3 O11 2.035(4) . ?
Mn3 O11 2.080(4) 2_665 ?
Mn3 O8 2.089(4) . ?
Mn3 O10 2.109(4) . ?
Mn3 Mn4 2.9847(13) . ?
Mn3 Mn4 2.9961(13) 2_665 ?
Mn3 Mn3 2.9993(15) 2_665 ?
Mn4 O9 1.888(4) 2_665 ?
Mn4 O12 1.895(3) . ?
Mn4 O01 1.923(11) . ?
Mn4 O13 1.943(4) . ?
Mn4 O14 1.957(4) . ?
Mn4 O11 2.020(4) . ?
Mn4 O15 2.401(14) . ?
Mn4 Mn3 2.9962(13) 2_665 ?
O1 C7 1.267(12) . ?
O3 C41 1.245(8) 2_665 ?
O4 C14 1.270(11) . ?
O6 C48 1.247(8) 2_665 ?
O7 C21 1.282(7) . ?
O8 C21 1.249(7) . ?
O9 Mn1 1.880(4) 2_665 ?
O9 Mn4 1.888(4) 2_665 ?
O10 C28 1.257(7) . ?
O11 Mn3 2.080(4) 2_665 ?
O11 La2 2.472(4) 2_665 ?
O13 C41 1.273(8) . ?
O14 C48 1.276(7) . ?
O17 C61 1.422(7) . ?
O18 C28 1.281(6) 2_665 ?
O19 N2 1.266(7) . ?
O20 N2 1.212(8) . ?
O21 N2 1.265(8) . ?
O22 N1 1.285(10) . ?
O23 N1 1.217(9) . ?
O24 N1 1.296(10) . ?
O26 C34 1.416(7) . ?
N3 C56 1.345(8) . ?
N3 C60 1.351(7) . ?
N4 C29 1.342(8) . ?
N4 C33 1.349(8) . ?
C1 C2 1.345(15) . ?
C1 C6 1.376(15) . ?
C1 C7 1.480(14) . ?
C2 C3 1.358(16) . ?
C3 C4 1.323(17) . ?
C4 C5 1.445(18) . ?
C5 C6 1.479(16) . ?
C7 O2 1.137(11) . ?
C8 C13 1.349(14) . ?
C8 C14 1.410(13) . ?
C8 C9 1.463(15) . ?
C9 C10 1.377(15) . ?
C10 C11 1.283(17) . ?
C11 C12 1.255(18) . ?
C12 C13 1.422(17) . ?
C14 O5 1.189(11) . ?
C15 C16 1.376(9) . ?
C15 C20 1.385(9) . ?
C15 C21 1.487(7) . ?
C16 C17 1.399(10) . ?
C17 C18 1.387(12) . ?
C18 C19 1.349(11) . ?
C19 C20 1.387(9) . ?
C22 C23 1.381(10) . ?
C22 C27 1.381(9) . ?
C22 C28 1.480(8) . ?
C23 C24 1.391(11) . ?
C24 C25 1.361(16) . ?
C25 C26 1.348(15) . ?
C26 C27 1.393(12) . ?
C28 O18 1.280(6) 2_665 ?
C29 C30 1.379(8) . ?
C30 C31 1.378(9) . ?
C31 C32 1.367(10) . ?
C32 C33 1.388(9) . ?
C33 C34 1.487(9) . ?
C35 C36 1.370(9) . ?
C35 C40 1.387(9) . ?
C35 C41 1.491(8) . ?
C36 C37 1.391(10) . ?
C37 C38 1.383(12) . ?
C38 C39 1.375(11) . ?
C39 C40 1.385(9) . ?
C41 O3 1.245(8) 2_665 ?
C42 C43 1.383(9) . ?
C42 C47 1.385(9) . ?
C42 C48 1.499(8) . ?
C43 C44 1.385(10) . ?
C44 C45 1.350(12) . ?
C45 C46 1.383(12) . ?
C46 C47 1.388(10) . ?
C48 O6 1.247(8) 2_665 ?
C49 C50 1.371(9) . ?
C49 C54 1.381(9) . ?
C49 C55 1.486(11) . ?
C50 C51 1.364(9) . ?
C51 C52 1.356(10) . ?
C52 C53 1.387(10) . ?
C53 C54 1.412(10) . ?
C55 O16 1.199(9) . ?
C55 O15 1.211(9) . ?
O01 C01 1.408(9) . ?
C01 C02 1.516(10) . ?
C56 C57 1.390(8) . ?
C56 C61 1.486(9) . ?
C57 C58 1.368(10) . ?
C58 C59 1.375(10) . ?
C59 C60 1.373(8) . ?

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
O5 La1 O2 72.8(3) . . ?
O5 La1 O17 135.4(2) . . ?
O2 La1 O17 79.37(18) . . ?
O5 La1 O26 76.32(19) . . ?
O2 La1 O26 133.2(2) . . ?
O17 La1 O26 100.12(14) . . ?
O5 La1 O25 78.8(2) . . ?
O2 La1 O25 78.83(19) . . ?
O17 La1 O25 61.86(12) . . ?
O26 La1 O25 61.24(11) . . ?
O5 La1 O21 102.7(2) . . ?
O2 La1 O21 147.9(2) . . ?
O17 La1 O21 118.93(17) . . ?
O26 La1 O21 72.76(14) . . ?
O25 La1 O21 132.37(14) . . ?
O5 La1 O24 80.7(2) . . ?
O2 La1 O24 77.5(2) . . ?
O17 La1 O24 126.36(17) . . ?
O26 La1 O24 130.51(16) . . ?
O25 La1 O24 152.33(18) . . ?
O21 La1 O24 70.47(19) . . ?
O5 La1 O22 129.0(2) . . ?
O2 La1 O22 84.2(3) . . ?
O17 La1 O22 80.35(19) . . ?
O26 La1 O22 142.34(17) . . ?
O25 La1 O22 140.67(19) . . ?
O21 La1 O22 74.32(19) . . ?
O24 La1 O22 49.8(2) . . ?
O5 La1 O19 145.0(2) . . ?
O2 La1 O19 142.2(2) . . ?
O17 La1 O19 70.29(14) . . ?
O26 La1 O19 75.49(15) . . ?
O25 La1 O19 104.79(15) . . ?
O21 La1 O19 48.91(17) . . ?
O24 La1 O19 102.7(2) . . ?
O22 La1 O19 69.25(18) . . ?
O5 La1 N2 124.7(2) . . ?
O2 La1 N2 154.2(2) . . ?
O17 La1 N2 94.70(17) . . ?
O26 La1 N2 72.42(15) . . ?
O25 La1 N2 120.66(16) . . ?
O21 La1 N2 24.38(16) . . ?
O24 La1 N2 86.4(2) . . ?
O22 La1 N2 70.03(18) . . ?
O19 La1 N2 24.53(17) . . ?
O5 La1 N1 105.2(3) . . ?
O2 La1 N1 80.4(2) . . ?
O17 La1 N1 103.6(2) . . ?
O26 La1 N1 142.17(16) . . ?
O25 La1 N1 156.55(15) . . ?
O21 La1 N1 70.07(17) . . ?
O24 La1 N1 25.0(2) . . ?
O22 La1 N1 24.8(2) . . ?
O19 La1 N1 85.3(2) . . ?
N2 La1 N1 76.6(2) . . ?
O5 La1 Mn1 107.8(2) . . ?
O2 La1 Mn1 76.96(15) . . ?
O17 La1 Mn1 30.60(9) . . ?
O26 La1 Mn1 80.20(9) . . ?
O25 La1 Mn1 31.27(8) . . ?
O21 La1 Mn1 132.65(14) . . ?
O24 La1 Mn1 149.08(13) . . ?
O22 La1 Mn1 110.29(17) . . ?
O19 La1 Mn1 87.32(11) . . ?
N2 La1 Mn1 110.31(15) . . ?
N1 La1 Mn1 131.79(17) . . ?
O3 La2 O6 75.94(15) . . ?
O3 La2 O1 71.6(2) . . ?
O6 La2 O1 112.7(2) . . ?
O3 La2 O11 73.95(14) . 2_665 ?
O6 La2 O11 75.96(13) . 2_665 ?
O1 La2 O11 140.7(2) . 2_665 ?
O3 La2 O25 135.63(12) . . ?
O6 La2 O25 135.57(13) . . ?
O1 La2 O25 107.9(2) . . ?
O11 La2 O25 84.23(13) 2_665 . ?
O3 La2 O4 112.9(2) . . ?
O6 La2 O4 70.9(2) . . ?
O1 La2 O4 70.3(2) . . ?
O11 La2 O4 142.75(19) 2_665 . ?
O25 La2 O4 107.89(19) . . ?
O3 La2 O7 142.23(14) . . ?
O6 La2 O7 72.72(12) . . ?
O1 La2 O7 140.8(2) . . ?
O11 La2 O7 78.40(11) 2_665 . ?
O25 La2 O7 64.46(11) . . ?
O4 La2 O7 75.90(18) . . ?
O3 La2 O18 74.41(13) . . ?
O6 La2 O18 145.45(13) . . ?
O1 La2 O18 73.87(19) . . ?
O11 La2 O18 79.13(12) 2_665 . ?
O25 La2 O18 63.65(11) . . ?
O4 La2 O18 138.02(19) . . ?
O7 La2 O18 124.83(11) . . ?
O3 La2 Mn2 146.12(10) . . ?
O6 La2 Mn2 107.26(10) . . ?
O1 La2 Mn2 131.7(2) . . ?
O11 La2 Mn2 74.29(9) 2_665 . ?
O25 La2 Mn2 28.36(8) . . ?
O4 La2 Mn2 99.53(17) . . ?
O7 La2 Mn2 37.08(8) . . ?
O18 La2 Mn2 88.31(8) . . ?
O3 La2 Mn1 107.69(10) . . ?
O6 La2 Mn1 147.22(10) . . ?
O1 La2 Mn1 98.94(19) . . ?
O11 La2 Mn1 74.06(9) 2_665 . ?
O25 La2 Mn1 28.06(7) . . ?
O4 La2 Mn1 131.06(18) . . ?
O7 La2 Mn1 88.48(8) . . ?
O18 La2 Mn1 36.82(8) . . ?
Mn2 La2 Mn1 51.572(17) . . ?
O3 La2 La1 140.87(12) . . ?
O6 La2 La1 139.53(10) . . ?
O1 La2 La1 77.3(2) . . ?
O11 La2 La1 122.19(9) 2_665 . ?
O25 La2 La1 37.96(8) . . ?
O4 La2 La1 76.83(18) . . ?
O7 La2 La1 76.24(8) . . ?
O18 La2 La1 74.59(8) . . ?
Mn2 La2 La1 54.628(15) . . ?
Mn1 La2 La1 54.333(14) . . ?
O9 Mn1 O25 99.32(16) 2_665 . ?
O9 Mn1 O17 171.63(17) 2_665 . ?
O25 Mn1 O17 87.08(16) . . ?
O9 Mn1 N3 92.21(17) 2_665 . ?
O25 Mn1 N3 168.44(18) . . ?
O17 Mn1 N3 81.55(18) . . ?
O9 Mn1 O18 87.18(15) 2_665 . ?
O25 Mn1 O18 82.50(14) . . ?
O17 Mn1 O18 99.08(16) . . ?
N3 Mn1 O18 97.25(16) . . ?
O9 Mn1 O01 71.4(3) 2_665 . ?
O25 Mn1 O01 79.5(2) . . ?
O17 Mn1 O01 104.8(3) . . ?
N3 Mn1 O01 105.3(3) . . ?
O18 Mn1 O01 149.1(3) . . ?
O9 Mn1 O15 82.8(4) 2_665 . ?
O25 Mn1 O15 80.3(3) . . ?
O17 Mn1 O15 93.1(4) . . ?
N3 Mn1 O15 102.2(3) . . ?
O18 Mn1 O15 158.4(3) . . ?
O9 Mn1 Mn4 33.82(11) 2_665 . ?
O25 Mn1 Mn4 87.30(12) . . ?
O17 Mn1 Mn4 142.43(13) . . ?
N3 Mn1 Mn4 102.97(14) . . ?
O18 Mn1 Mn4 116.91(10) . . ?
O01 Mn1 Mn4 37.8(3) . . ?
O15 Mn1 Mn4 49.4(4) . . ?
O9 Mn1 Mn2 83.75(10) 2_665 . ?
O25 Mn1 Mn2 32.41(11) . . ?
O17 Mn1 Mn2 99.17(11) . . ?
N3 Mn1 Mn2 152.18(14) . . ?
O18 Mn1 Mn2 109.97(10) . . ?
O01 Mn1 Mn2 47.3(2) . . ?
O15 Mn1 Mn2 50.0(3) . . ?
Mn4 Mn1 Mn2 59.97(3) . . ?
O9 Mn1 La1 144.27(11) 2_665 . ?
O25 Mn1 La1 45.19(11) . . ?
O17 Mn1 La1 41.89(11) . . ?
N3 Mn1 La1 123.38(14) . . ?
O18 Mn1 La1 90.95(9) . . ?
O01 Mn1 La1 93.8(2) . . ?
O15 Mn1 La1 86.2(4) . . ?
Mn4 Mn1 La1 122.45(3) . . ?
Mn2 Mn1 La1 63.45(2) . . ?
O9 Mn1 La2 85.62(11) 2_665 . ?
O25 Mn1 La2 38.24(11) . . ?
O17 Mn1 La2 102.72(12) . . ?
N3 Mn1 La2 143.25(13) . . ?
O18 Mn1 La2 46.02(9) . . ?
O01 Mn1 La2 108.6(2) . . ?
O15 Mn1 La2 113.8(3) . . ?
Mn4 Mn1 La2 95.40(3) . . ?
Mn2 Mn1 La2 64.07(2) . . ?
La1 Mn1 La2 68.080(16) . . ?
O26 Mn2 O12 172.26(19) . . ?
O26 Mn2 O25 86.67(17) . . ?
O12 Mn2 O25 99.32(15) . . ?
O26 Mn2 N4 82.15(18) . . ?
O12 Mn2 N4 92.59(18) . . ?
O25 Mn2 N4 166.02(18) . . ?
O26 Mn2 O7 98.96(17) . . ?
O12 Mn2 O7 86.82(15) . . ?
O25 Mn2 O7 81.60(14) . . ?
N4 Mn2 O7 91.85(17) . . ?
O26 Mn2 O01 106.4(3) . . ?
O12 Mn2 O01 70.2(3) . . ?
O25 Mn2 O01 79.5(3) . . ?
N4 Mn2 O01 111.7(3) . . ?
O7 Mn2 O01 147.2(3) . . ?
O26 Mn2 O15 95.1(4) . . ?
O12 Mn2 O15 81.5(4) . . ?
O25 Mn2 O15 77.9(4) . . ?
N4 Mn2 O15 111.3(4) . . ?
O7 Mn2 O15 154.4(3) . . ?
O26 Mn2 Mn4 143.69(14) . . ?
O12 Mn2 Mn4 33.23(11) . . ?
O25 Mn2 Mn4 86.46(11) . . ?
N4 Mn2 Mn4 107.52(14) . . ?
O7 Mn2 Mn4 115.17(9) . . ?
O01 Mn2 Mn4 37.3(3) . . ?
O15 Mn2 Mn4 48.7(3) . . ?
O26 Mn2 Mn1 99.65(12) . . ?
O12 Mn2 Mn1 83.23(11) . . ?
O25 Mn2 Mn1 32.32(11) . . ?
N4 Mn2 Mn1 158.87(14) . . ?
O7 Mn2 Mn1 108.51(9) . . ?
O01 Mn2 Mn1 47.4(2) . . ?
O15 Mn2 Mn1 47.6(3) . . ?
Mn4 Mn2 Mn1 59.16(3) . . ?
O26 Mn2 La1 41.84(12) . . ?
O12 Mn2 La1 143.76(11) . . ?
O25 Mn2 La1 44.85(11) . . ?
N4 Mn2 La1 123.65(14) . . ?
O7 Mn2 La1 91.63(10) . . ?
O01 Mn2 La1 93.5(3) . . ?
O15 Mn2 La1 84.6(4) . . ?
Mn4 Mn2 La1 121.22(3) . . ?
Mn1 Mn2 La1 62.99(2) . . ?
O26 Mn2 La2 101.34(14) . . ?
O12 Mn2 La2 86.39(12) . . ?
O25 Mn2 La2 38.56(11) . . ?
N4 Mn2 La2 136.26(14) . . ?
O7 Mn2 La2 44.41(9) . . ?
O01 Mn2 La2 109.0(2) . . ?
O15 Mn2 La2 111.7(3) . . ?
Mn4 Mn2 La2 95.13(3) . . ?
Mn1 Mn2 La2 64.36(2) . . ?
La1 Mn2 La2 68.033(17) . . ?
O9 Mn3 O12 172.79(15) . . ?
O9 Mn3 O11 94.81(15) . . ?
O12 Mn3 O11 80.42(15) . . ?
O9 Mn3 O11 79.78(16) . 2_665 ?
O12 Mn3 O11 94.45(16) . 2_665 ?
O11 Mn3 O11 86.41(16) . 2_665 ?
O9 Mn3 O8 91.12(15) . . ?
O12 Mn3 O8 93.89(15) . . ?
O11 Mn3 O8 173.65(16) . . ?
O11 Mn3 O8 96.90(15) 2_665 . ?
O9 Mn3 O10 93.70(16) . . ?
O12 Mn3 O10 92.23(16) . . ?
O11 Mn3 O10 96.57(15) . . ?
O11 Mn3 O10 173.06(17) 2_665 . ?
O8 Mn3 O10 80.75(16) . . ?
O9 Mn3 Mn4 136.88(10) . . ?
O12 Mn3 Mn4 38.01(10) . . ?
O11 Mn3 Mn4 42.41(12) . . ?
O11 Mn3 Mn4 90.19(11) 2_665 . ?
O8 Mn3 Mn4 131.87(12) . . ?
O10 Mn3 Mn4 96.24(12) . . ?
O9 Mn3 Mn4 37.51(11) . 2_665 ?
O12 Mn3 Mn4 136.52(12) . 2_665 ?
O11 Mn3 Mn4 90.74(11) . 2_665 ?
O11 Mn3 Mn4 42.28(11) 2_665 2_665 ?
O8 Mn3 Mn4 95.36(12) . 2_665 ?
O10 Mn3 Mn4 131.18(12) . 2_665 ?
Mn4 Mn3 Mn4 119.81(3) . 2_665 ?
O9 Mn3 Mn3 86.21(11) . 2_665 ?
O12 Mn3 Mn3 86.61(11) . 2_665 ?
O11 Mn3 Mn3 43.80(11) . 2_665 ?
O11 Mn3 Mn3 42.62(10) 2_665 2_665 ?
O8 Mn3 Mn3 139.25(12) . 2_665 ?
O10 Mn3 Mn3 140.00(12) . 2_665 ?
Mn4 Mn3 Mn3 60.09(3) . 2_665 ?
Mn4 Mn3 Mn3 59.71(3) 2_665 2_665 ?
O9 Mn4 O12 93.83(15) 2_665 . ?
O9 Mn4 O01 82.1(3) 2_665 . ?
O12 Mn4 O01 80.3(3) . . ?
O9 Mn4 O13 173.29(19) 2_665 . ?
O12 Mn4 O13 88.72(17) . . ?
O01 Mn4 O13 92.3(3) . . ?
O9 Mn4 O14 88.89(16) 2_665 . ?
O12 Mn4 O14 174.15(18) . . ?
O01 Mn4 O14 94.9(3) . . ?
O13 Mn4 O14 88.03(18) . . ?
O9 Mn4 O11 81.41(16) 2_665 . ?
O12 Mn4 O11 80.75(15) . . ?
O01 Mn4 O11 153.9(3) . . ?
O13 Mn4 O11 105.14(19) . . ?
O14 Mn4 O11 104.81(17) . . ?
O9 Mn4 O15 81.9(4) 2_665 . ?
O12 Mn4 O15 82.8(3) . . ?
O13 Mn4 O15 92.3(4) . . ?
O14 Mn4 O15 92.4(3) . . ?
O11 Mn4 O15 155.7(3) . . ?
O9 Mn4 Mn3 86.69(11) 2_665 . ?
O12 Mn4 Mn3 37.96(12) . . ?
O01 Mn4 Mn3 116.1(3) . . ?
O13 Mn4 Mn3 99.08(14) . . ?
O14 Mn4 Mn3 147.59(14) . . ?
O11 Mn4 Mn3 42.80(10) . . ?
O15 Mn4 Mn3 118.6(3) . . ?
O9 Mn4 Mn3 37.58(12) 2_665 2_665 ?
O12 Mn4 Mn3 86.66(11) . 2_665 ?
O01 Mn4 Mn3 117.1(3) . 2_665 ?
O13 Mn4 Mn3 148.97(15) . 2_665 ?
O14 Mn4 Mn3 98.61(13) . 2_665 ?
O11 Mn4 Mn3 43.83(11) . 2_665 ?
O15 Mn4 Mn3 117.5(4) . 2_665 ?
Mn3 Mn4 Mn3 60.20(3) . 2_665 ?
O9 Mn4 Mn1 33.65(11) 2_665 . ?
O12 Mn4 Mn1 84.46(12) . . ?
O01 Mn4 Mn1 48.6(3) . . ?
O13 Mn4 Mn1 140.88(15) . . ?
O14 Mn4 Mn1 95.01(13) . . ?
O11 Mn4 Mn1 111.62(12) . . ?
O15 Mn4 Mn1 48.7(4) . . ?
Mn3 Mn4 Mn1 98.81(3) . . ?
Mn3 Mn4 Mn1 69.07(3) 2_665 . ?
O9 Mn4 Mn2 84.45(10) 2_665 . ?
O12 Mn4 Mn2 32.81(12) . . ?
O01 Mn4 Mn2 47.9(3) . . ?
O13 Mn4 Mn2 94.43(13) . . ?
O14 Mn4 Mn2 142.78(14) . . ?
O11 Mn4 Mn2 110.27(11) . . ?
O15 Mn4 Mn2 50.4(3) . . ?
Mn3 Mn4 Mn2 68.58(3) . . ?
Mn3 Mn4 Mn2 98.07(3) 2_665 . ?
Mn1 Mn4 Mn2 60.87(3) . . ?
C7 O1 La2 116.3(7) . . ?
C41 O3 La2 150.6(4) 2_665 . ?
C14 O4 La2 117.3(6) . . ?
C48 O6 La2 147.9(4) 2_665 . ?
C21 O7 Mn2 121.6(3) . . ?
C21 O7 La2 124.6(3) . . ?
Mn2 O7 La2 98.51(12) . . ?
C21 O8 Mn3 124.0(4) . . ?
Mn1 O9 Mn4 112.53(18) 2_665 2_665 ?
Mn1 O9 Mn3 134.4(2) 2_665 . ?
Mn4 O9 Mn3 104.92(18) 2_665 . ?
C28 O10 Mn3 124.8(4) . . ?
Mn4 O11 Mn3 94.79(15) . . ?
Mn4 O11 Mn3 93.89(17) . 2_665 ?
Mn3 O11 Mn3 93.58(16) . 2_665 ?
Mn4 O11 La2 120.57(18) . 2_665 ?
Mn3 O11 La2 123.42(18) . 2_665 ?
Mn3 O11 La2 122.95(16) 2_665 2_665 ?
Mn2 O12 Mn3 133.9(2) . . ?
Mn2 O12 Mn4 114.0(2) . . ?
Mn3 O12 Mn4 104.03(17) . . ?
C41 O13 Mn4 127.0(4) . . ?
C48 O14 Mn4 128.7(4) . . ?
C61 O17 Mn1 118.6(4) . . ?
C61 O17 La1 133.9(4) . . ?
Mn1 O17 La1 107.52(16) . . ?
C28 O18 Mn1 124.4(3) 2_665 . ?
C28 O18 La2 120.4(3) 2_665 . ?
Mn1 O18 La2 97.16(13) . . ?
N2 O19 La1 96.0(4) . . ?
N2 O21 La1 97.9(4) . . ?
N1 O22 La1 96.2(5) . . ?
N1 O24 La1 96.0(5) . . ?
Mn1 O25 Mn2 115.27(19) . . ?
Mn1 O25 La2 113.69(15) . . ?
Mn2 O25 La2 113.08(16) . . ?
Mn1 O25 La1 103.54(15) . . ?
Mn2 O25 La1 104.01(14) . . ?
La2 O25 La1 105.73(13) . . ?
C34 O26 Mn2 118.7(4) . . ?
C34 O26 La1 133.0(4) . . ?
Mn2 O26 La1 108.05(16) . . ?
O23 N1 O22 121.1(10) . . ?
O23 N1 O24 120.7(10) . . ?
O22 N1 O24 118.0(7) . . ?
O23 N1 La1 177.6(6) . . ?
O22 N1 La1 59.1(4) . . ?
O24 N1 La1 59.0(4) . . ?
O20 N2 O21 121.0(7) . . ?
O20 N2 O19 121.8(8) . . ?
O21 N2 O19 117.2(6) . . ?
O20 N2 La1 178.4(5) . . ?
O21 N2 La1 57.7(3) . . ?
O19 N2 La1 59.5(3) . . ?
C56 N3 C60 119.8(5) . . ?
C56 N3 Mn1 113.9(4) . . ?
C60 N3 Mn1 126.3(4) . . ?
C29 N4 C33 119.7(5) . . ?
C29 N4 Mn2 127.5(4) . . ?
C33 N4 Mn2 112.7(4) . . ?
C2 C1 C6 122.4(11) . . ?
C2 C1 C7 120.1(11) . . ?
C6 C1 C7 117.5(11) . . ?
C1 C2 C3 121.2(13) . . ?
C4 C3 C2 117.2(14) . . ?
C3 C4 C5 128.5(14) . . ?
C4 C5 C6 109.4(12) . . ?
C1 C6 C5 120.0(12) . . ?
O2 C7 O1 118.5(11) . . ?
O2 C7 C1 125.8(12) . . ?
O1 C7 C1 115.6(10) . . ?
C13 C8 C14 131.9(11) . . ?
C13 C8 C9 110.6(10) . . ?
C14 C8 C9 117.4(9) . . ?
C10 C9 C8 121.1(11) . . ?
C11 C10 C9 118.6(14) . . ?
C12 C11 C10 128.1(15) . . ?
C11 C12 C13 114.3(13) . . ?
C8 C13 C12 126.9(13) . . ?
O5 C14 O4 116.2(9) . . ?
O5 C14 C8 124.4(11) . . ?
O4 C14 C8 119.2(9) . . ?
C16 C15 C20 120.1(5) . . ?
C16 C15 C21 120.3(6) . . ?
C20 C15 C21 119.6(5) . . ?
C15 C16 C17 119.3(7) . . ?
C18 C17 C16 119.5(7) . . ?
C19 C18 C17 121.1(6) . . ?
C18 C19 C20 119.7(7) . . ?
C15 C20 C19 120.3(6) . . ?
O8 C21 O7 122.9(5) . . ?
O8 C21 C15 120.2(5) . . ?
O7 C21 C15 117.0(5) . . ?
C23 C22 C27 119.3(6) . . ?
C23 C22 C28 119.5(6) . . ?
C27 C22 C28 121.2(6) . . ?
C22 C23 C24 120.5(8) . . ?
C25 C24 C23 118.9(11) . . ?
C26 C25 C24 121.6(9) . . ?
C25 C26 C27 120.2(9) . . ?
C22 C27 C26 119.4(9) . . ?
O10 C28 O18 122.8(5) . 2_665 ?
O10 C28 C22 119.4(5) . . ?
O18 C28 C22 117.8(5) 2_665 . ?
N4 C29 C30 122.1(6) . . ?
C29 C30 C31 118.5(7) . . ?
C32 C31 C30 119.5(6) . . ?
C31 C32 C33 120.2(6) . . ?
N4 C33 C32 120.0(6) . . ?
N4 C33 C34 115.7(5) . . ?
C32 C33 C34 124.3(6) . . ?
O26 C34 C33 110.7(5) . . ?
C36 C35 C40 120.7(6) . . ?
C36 C35 C41 121.1(6) . . ?
C40 C35 C41 118.2(6) . . ?
C35 C36 C37 119.4(7) . . ?
C38 C37 C36 119.9(7) . . ?
C37 C38 C39 120.7(7) . . ?
C38 C39 C40 119.3(7) . . ?
C39 C40 C35 120.0(7) . . ?
O3 C41 O13 124.6(6) 2_665 . ?
O3 C41 C35 119.7(6) 2_665 . ?
O13 C41 C35 115.6(6) . . ?
C43 C42 C47 119.9(6) . . ?
C43 C42 C48 121.5(6) . . ?
C47 C42 C48 118.7(6) . . ?
C42 C43 C44 119.8(7) . . ?
C45 C44 C43 120.8(8) . . ?
C44 C45 C46 120.1(7) . . ?
C45 C46 C47 120.3(8) . . ?
C46 C47 C42 119.2(7) . . ?
O6 C48 O14 125.8(5) 2_665 . ?
O6 C48 C42 118.4(6) 2_665 . ?
O14 C48 C42 115.9(6) . . ?
C50 C49 C54 117.8(11) . . ?
C50 C49 C55 121.0(8) . . ?
C54 C49 C55 121.2(8) . . ?
C51 C50 C49 132.2(13) . . ?
C52 C51 C50 105.2(14) . . ?
C51 C52 C53 131.0(17) . . ?
C52 C53 C54 117.5(16) . . ?
C49 C54 C53 115.9(13) . . ?
O16 C55 O15 123.4(10) . . ?
O16 C55 C49 118.5(9) . . ?
O15 C55 C49 118.0(9) . . ?
C55 O15 Mn1 140.4(13) . . ?
C55 O15 Mn4 137.1(13) . . ?
Mn1 O15 Mn4 82.0(4) . . ?
C55 O15 Mn2 106.1(9) . . ?
Mn1 O15 Mn2 82.4(4) . . ?
Mn4 O15 Mn2 81.0(3) . . ?
C01 O01 Mn4 116.0(9) . . ?
C01 O01 Mn2 131.5(8) . . ?
Mn4 O01 Mn2 94.8(4) . . ?
C01 O01 Mn1 125.9(9) . . ?
Mn4 O01 Mn1 93.6(4) . . ?
Mn2 O01 Mn1 85.2(3) . . ?
O01 C01 C02 110.3(13) . . ?
N3 C56 C57 121.0(6) . . ?
N3 C56 C61 115.3(5) . . ?
C57 C56 C61 123.7(6) . . ?
C58 C57 C56 118.6(7) . . ?
C57 C58 C59 120.4(6) . . ?
C60 C59 C58 119.1(6) . . ?
N3 C60 C59 121.1(6) . . ?
O17 C61 C56 110.3(5) . . ?
C14 O5 La1 159.5(7) . . ?
C7 O2 La1 166.8(8) . . ?

_refine_diff_density_max         1.755
_refine_diff_density_min         -1.143
_refine_diff_density_rms         0.130


_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_x
_audit_block_doi                 10.5517/cc143ctf
_database_code_depnum_ccdc_archive 'CCDC 1045934'
_audit_update_record             
;
2015-11-05 deposited with the CCDC.
2015-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C120 H99.50 Mn8 N8.50 O51.50 Pr4'
_chemical_formula_weight         3487.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.3358(4)
_cell_length_b                   14.6448(2)
_cell_length_c                   17.0596(4)
_cell_angle_alpha                66.305(2)
_cell_angle_beta                 88.319(2)
_cell_angle_gamma                84.0997(17)
_cell_volume                     3261.98(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    21639
_cell_measurement_theta_min      2.8760
_cell_measurement_theta_max      28.7190

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_F_000             1727
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    2.301
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70857
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_reflns_number            36593
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.855
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11460
_reflns_number_gt                9744
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 203 27 ' '
2 0.048 0.181 0.321 8 1 ' '
3 0.951 0.819 0.679 8 1 ' '
_platon_squeeze_details          
;
The unit cell contains 0.5 hmpH molecules which have been treated as a diffuse
contribution to the overall scattering without specific atom positions by SQUEEZE/ PLATON.
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
diamond 3.0
;
_computing_publication_material  
;
olex2-1.2
;
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+15.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11460
_refine_ls_number_parameters     889
_refine_ls_number_restraints     488
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.1086
_refine_ls_wR_factor_gt          0.1038
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.058
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1 Pr 0.20121(2) 0.35816(2) 0.13641(2) 0.02356(9) Uani 1 1 d . U . . .
Pr2 Pr -0.12139(2) 0.74174(2) -0.38207(2) 0.02396(9) Uani 1 1 d . . . . .
Mn1 Mn 0.13703(5) 0.50582(5) -0.10326(5) 0.02642(18) Uani 1 1 d . . . . .
Mn2 Mn 0.02671(5) 0.59403(5) 0.00540(5) 0.02269(17) Uani 1 1 d . U . . .
Mn3 Mn 0.02929(5) 0.71497(5) -0.21540(4) 0.01872(16) Uani 1 1 d . . . . .
Mn4 Mn -0.02531(5) 0.51560(5) -0.22685(4) 0.01820(16) Uani 1 1 d . . . . .
N1 N 0.1116(3) 0.8221(3) -0.2198(2) 0.0241(9) Uani 1 1 d . . . . .
N2 N 0.0083(3) 0.3899(3) -0.2488(3) 0.0230(9) Uani 1 1 d . . . . .
N3 N -0.2380(4) 0.7879(4) -0.5402(3) 0.0497(14) Uani 1 1 d . . . . .
N4 N 0.0151(4) 0.8246(4) -0.5237(3) 0.0419(13) Uani 1 1 d . . . . .
O1 O 0.3365(4) 0.3730(4) 0.2116(4) 0.0710(16) Uani 1 1 d . . . . .
O2 O 0.2573(3) 0.3413(4) 0.3273(5) 0.093(2) Uani 1 1 d . . . . .
O3 O 0.2877(4) 0.1907(3) 0.2098(4) 0.0754(15) Uani 1 1 d . U . . .
O4 O 0.2038(4) 0.1499(5) 0.3253(4) 0.0864(15) Uani 1 1 d . U . . .
O5 O 0.1409(3) 0.6474(2) 0.0425(2) 0.0298(7) Uani 1 1 d . U . . .
O6 O 0.1634(2) 0.5185(2) 0.1691(2) 0.0239(7) Uani 1 1 d . . . . .
O7 O 0.2911(3) 0.4839(3) 0.0342(3) 0.0375(9) Uani 1 1 d . . . . .
O8 O 0.2549(3) 0.5604(3) -0.1049(3) 0.0381(9) Uani 1 1 d . . . . .
O9 O 0.0317(3) 0.2594(2) 0.0202(2) 0.0314(8) Uani 1 1 d . . . . .
O10 O 0.0855(2) 0.2308(2) 0.1493(2) 0.0215(7) Uani 1 1 d . . . . .
O11 O 0.2087(3) 0.3888(3) -0.1103(2) 0.0343(9) Uani 1 1 d . . . . .
O12 O 0.2425(3) 0.2944(3) 0.0278(2) 0.0331(8) Uani 1 1 d . . . . .
O15 O -0.0600(2) 0.5682(2) -0.3434(2) 0.0243(7) Uani 1 1 d . . . . .
O16 O 0.0032(3) 0.8044(2) -0.3288(2) 0.0293(8) Uani 1 1 d . . . . .
O17 O -0.1741(3) 0.7156(4) -0.5149(3) 0.0515(11) Uani 1 1 d . . . . .
O18 O -0.2865(4) 0.8051(4) -0.6034(3) 0.0759(17) Uani 1 1 d . . . . .
O19 O -0.2512(3) 0.8401(3) -0.4965(3) 0.0532(12) Uani 1 1 d . . . . .
O20 O 0.0230(3) 0.7330(3) -0.4744(2) 0.0387(9) Uani 1 1 d . . . . .
O21 O 0.0702(4) 0.8601(4) -0.5810(3) 0.0663(15) Uani 1 1 d . . . . .
O22 O -0.0541(3) 0.8787(3) -0.5115(2) 0.0418(10) Uani 1 1 d . . . . .
O23 O 0.0938(2) 0.4574(2) 0.0191(2) 0.0241(7) Uani 1 1 d . . . . .
O24 O 0.0251(2) 0.4540(2) -0.1153(2) 0.0214(7) Uani 1 1 d . . . . .
O25 O 0.0739(2) 0.6274(2) -0.1061(2) 0.0221(7) Uani 1 1 d . . . . .
O26 O 0.0674(2) 0.3572(2) 0.2287(2) 0.0192(7) Uani 1 1 d . . . . .
C1 C 0.4074(5) 0.3961(6) 0.3231(5) 0.0596(15) Uani 1 1 d . U . . .
C2 C 0.4823(6) 0.4313(7) 0.2726(7) 0.0799(19) Uani 1 1 d . U . . .
H2A H 0.4859 0.4313 0.2181 0.096 Uiso 1 1 calc R U . . .
C3 C 0.5541(7) 0.4674(9) 0.3031(8) 0.098(2) Uani 1 1 d . U . . .
H3A H 0.6026 0.4989 0.2687 0.117 Uiso 1 1 calc R U . . .
C4 C 0.5468(7) 0.4519(8) 0.3908(8) 0.097(2) Uani 1 1 d . U . . .
H4A H 0.5949 0.4710 0.4145 0.117 Uiso 1 1 calc R U . . .
C5 C 0.4777(7) 0.4129(8) 0.4405(7) 0.092(2) Uani 1 1 d . U . . .
H5A H 0.4777 0.4027 0.4980 0.111 Uiso 1 1 calc R U . . .
C6 C 0.4050(7) 0.3876(7) 0.4051(6) 0.0817(19) Uani 1 1 d . U . . .
H6A H 0.3530 0.3641 0.4382 0.098 Uiso 1 1 calc R U . . .
C7 C 0.3286(5) 0.3668(6) 0.2872(6) 0.0593(16) Uani 1 1 d . U . . .
C8 C 0.3156(6) 0.0321(6) 0.3159(6) 0.0725(17) Uani 1 1 d . U . . .
C9 C 0.2881(8) -0.0525(8) 0.3852(7) 0.103(2) Uani 1 1 d . U . . .
H9A H 0.2330 -0.0460 0.4136 0.124 Uiso 1 1 calc R U . . .
C10 C 0.3425(9) -0.1487(9) 0.4137(8) 0.120(3) Uani 1 1 d . U . . .
H10A H 0.3211 -0.2052 0.4565 0.144 Uiso 1 1 calc R U . . .
C11 C 0.4238(9) -0.1538(9) 0.3768(9) 0.121(3) Uani 1 1 d . U . . .
H11A H 0.4625 -0.2136 0.3990 0.145 Uiso 1 1 calc R U . . .
C12 C 0.4540(9) -0.0781(8) 0.3094(8) 0.114(3) Uani 1 1 d . U . . .
H12A H 0.5111 -0.0861 0.2844 0.137 Uiso 1 1 calc R U . . .
C13 C 0.3992(7) 0.0114(7) 0.2778(7) 0.097(2) Uani 1 1 d . U . . .
H13A H 0.4183 0.0618 0.2280 0.116 Uiso 1 1 calc R U . . .
C14 C 0.2673(6) 0.1294(6) 0.2833(6) 0.0644(16) Uani 1 1 d . U . . .
C15 C 0.2543(4) 0.6561(4) 0.1375(4) 0.0306(12) Uani 1 1 d . . . . .
C16 C 0.2975(5) 0.7319(4) 0.0757(5) 0.0542(19) Uani 1 1 d . . . . .
H16A H 0.2801 0.7539 0.0184 0.065 Uiso 1 1 calc R U . . .
C17 C 0.3668(6) 0.7753(6) 0.0991(8) 0.083(3) Uani 1 1 d . . . . .
H17A H 0.3971 0.8255 0.0572 0.099 Uiso 1 1 calc R U . . .
C18 C 0.3907(6) 0.7460(8) 0.1811(10) 0.100(4) Uani 1 1 d . . . . .
H18A H 0.4363 0.7774 0.1958 0.120 Uiso 1 1 calc R U . . .
C19 C 0.3493(7) 0.6701(7) 0.2444(8) 0.096(3) Uani 1 1 d . . . . .
H19A H 0.3669 0.6498 0.3014 0.115 Uiso 1 1 calc R U . . .
C20 C 0.2805(5) 0.6239(5) 0.2222(5) 0.0535(17) Uani 1 1 d . . . . .
H20A H 0.2525 0.5717 0.2642 0.064 Uiso 1 1 calc R U . . .
C21 C 0.1814(3) 0.6054(3) 0.1142(3) 0.0225(10) Uani 1 1 d . . . . .
C22 C 0.3830(3) 0.6101(4) -0.0553(4) 0.0280(11) Uani 1 1 d . . . . .
C23 C 0.3965(4) 0.6848(5) -0.1338(4) 0.0471(16) Uani 1 1 d . . . . .
H23A H 0.3567 0.6958 -0.1795 0.056 Uiso 1 1 calc R U . . .
C24 C 0.4687(5) 0.7434(6) -0.1449(5) 0.063(2) Uani 1 1 d . . . . .
H24A H 0.4771 0.7943 -0.1982 0.076 Uiso 1 1 calc R U . . .
C25 C 0.5287(4) 0.7282(5) -0.0786(5) 0.0548(18) Uani 1 1 d . . . . .
H25A H 0.5778 0.7680 -0.0871 0.066 Uiso 1 1 calc R U . . .
C26 C 0.5155(4) 0.6532(5) 0.0010(5) 0.0499(17) Uani 1 1 d . . . . .
H26A H 0.5557 0.6426 0.0463 0.060 Uiso 1 1 calc R U . . .
C27 C 0.4430(4) 0.5942(4) 0.0131(4) 0.0394(14) Uani 1 1 d . . . . .
H27A H 0.4340 0.5440 0.0667 0.047 Uiso 1 1 calc R U . . .
C28 C 0.3046(4) 0.5463(4) -0.0395(3) 0.0279(11) Uani 1 1 d . . . . .
C29 C 0.0933(3) 0.0938(4) 0.1082(3) 0.0250(11) Uani 1 1 d . . . . .
C30 C 0.0907(5) 0.0601(4) 0.0436(4) 0.0430(15) Uani 1 1 d . . . . .
H30A H 0.0709 0.1039 -0.0114 0.052 Uiso 1 1 calc R U . . .
C31 C 0.1182(5) -0.0408(5) 0.0619(5) 0.058(2) Uani 1 1 d . . . . .
H31A H 0.1187 -0.0644 0.0188 0.069 Uiso 1 1 calc R U . . .
C32 C 0.1445(5) -0.1049(5) 0.1439(6) 0.056(2) Uani 1 1 d . . . . .
H32A H 0.1628 -0.1720 0.1555 0.067 Uiso 1 1 calc R U . . .
C33 C 0.1446(5) -0.0730(4) 0.2090(5) 0.0501(17) Uani 1 1 d . . . . .
H33A H 0.1611 -0.1179 0.2644 0.060 Uiso 1 1 calc R U . . .
C34 C 0.1195(4) 0.0275(4) 0.1910(4) 0.0369(13) Uani 1 1 d . . . . .
H34A H 0.1203 0.0506 0.2344 0.044 Uiso 1 1 calc R U . . .
C35 C 0.0683(3) 0.2020(3) 0.0899(3) 0.0219(10) Uani 1 1 d . . . . .
C36 C 0.2922(4) 0.2296(4) -0.0742(4) 0.0288(11) Uani 1 1 d . . . . .
C37 C 0.3036(4) 0.2451(5) -0.1597(4) 0.0396(14) Uani 1 1 d . . . . .
H37A H 0.2813 0.3060 -0.2027 0.047 Uiso 1 1 calc R U . . .
C38 C 0.3481(5) 0.1698(6) -0.1806(5) 0.0564(19) Uani 1 1 d . . . . .
H38A H 0.3559 0.1802 -0.2377 0.068 Uiso 1 1 calc R U . . .
C39 C 0.3811(5) 0.0795(6) -0.1172(6) 0.063(2) Uani 1 1 d . . . . .
H39A H 0.4115 0.0293 -0.1316 0.076 Uiso 1 1 calc R U . . .
C40 C 0.3694(5) 0.0635(5) -0.0330(6) 0.0579(19) Uani 1 1 d . . . . .
H40A H 0.3913 0.0021 0.0096 0.070 Uiso 1 1 calc R U . . .
C41 C 0.3248(4) 0.1384(4) -0.0107(4) 0.0397(14) Uani 1 1 d . . . . .
H41A H 0.3169 0.1273 0.0467 0.048 Uiso 1 1 calc R U . . .
C42 C 0.2446(4) 0.3094(4) -0.0493(3) 0.0273(11) Uani 1 1 d . . . . .
C50 C -0.0098(4) 0.4020(4) -0.3298(3) 0.0308(12) Uani 1 1 d . . . . .
C51 C 0.0063(5) 0.3219(4) -0.3540(4) 0.0435(15) Uani 1 1 d . . . . .
H51A H -0.0076 0.3301 -0.4095 0.052 Uiso 1 1 calc R U . . .
C52 C 0.0427(5) 0.2309(4) -0.2954(4) 0.0445(16) Uani 1 1 d . . . . .
H52A H 0.0546 0.1770 -0.3111 0.053 Uiso 1 1 calc R U . . .
C53 C 0.0620(4) 0.2188(4) -0.2130(4) 0.0357(13) Uani 1 1 d . . . . .
H53A H 0.0874 0.1572 -0.1729 0.043 Uiso 1 1 calc R U . . .
C54 C 0.0432(4) 0.2990(3) -0.1908(3) 0.0278(11) Uani 1 1 d . . . . .
H54A H 0.0546 0.2908 -0.1349 0.033 Uiso 1 1 calc R U . . .
C55 C -0.0448(5) 0.5059(4) -0.3887(4) 0.0413(15) Uani 1 1 d . . . . .
H55A H 0.0007 0.5326 -0.4333 0.050 Uiso 1 1 calc R U . . .
H55B H -0.1030 0.5048 -0.4158 0.050 Uiso 1 1 calc R U . . .
C56 C 0.1086(4) 0.9010(4) -0.2961(3) 0.0342(13) Uani 1 1 d . . . . .
C57 C 0.1605(5) 0.9810(4) -0.3098(4) 0.0501(18) Uani 1 1 d . . . . .
H57A H 0.1596 1.0340 -0.3633 0.060 Uiso 1 1 calc R U . . .
C58 C 0.2134(5) 0.9810(5) -0.2434(4) 0.0544(19) Uani 1 1 d . . . . .
H58A H 0.2483 1.0342 -0.2516 0.065 Uiso 1 1 calc R U . . .
C59 C 0.2138(5) 0.9015(4) -0.1648(4) 0.0459(16) Uani 1 1 d . . . . .
H59A H 0.2477 0.9010 -0.1190 0.055 Uiso 1 1 calc R U . . .
C60 C 0.1632(4) 0.8226(4) -0.1552(3) 0.0329(12) Uani 1 1 d . . . . .
H60A H 0.1647 0.7681 -0.1025 0.040 Uiso 1 1 calc R U . . .
C61 C 0.0464(5) 0.8948(4) -0.3625(3) 0.0393(14) Uani 1 1 d . . . . .
H61A H -0.0013 0.9514 -0.3810 0.047 Uiso 1 1 calc R U . . .
H61B H 0.0832 0.8977 -0.4120 0.047 Uiso 1 1 calc R U . . .
C43 C 0.1972(5) 0.5863(6) -0.3753(5) 0.034(2) Uani 0.5 1 d DG U P A 1
C44 C 0.2038(6) 0.4823(5) -0.3439(4) 0.049(3) Uani 0.5 1 d G U P A 1
H44A H 0.1929 0.4449 -0.2863 0.059 Uiso 0.5 1 calc R U P A 1
C45 C 0.2264(6) 0.4342(5) -0.3985(6) 0.050(3) Uani 0.5 1 d G U P A 1
H45A H 0.2308 0.3647 -0.3774 0.060 Uiso 0.5 1 calc R U P A 1
C46 C 0.2426(6) 0.4901(7) -0.4845(5) 0.062(3) Uani 0.5 1 d G U P A 1
H46A H 0.2577 0.4580 -0.5211 0.075 Uiso 0.5 1 calc R U P A 1
C47 C 0.2361(7) 0.5941(7) -0.5160(4) 0.065(3) Uani 0.5 1 d G U P A 1
H47A H 0.2469 0.6315 -0.5735 0.078 Uiso 0.5 1 calc R U P A 1
C48 C 0.2134(6) 0.6422(5) -0.4614(5) 0.061(3) Uani 0.5 1 d G U P A 1
H48A H 0.2090 0.7117 -0.4824 0.073 Uiso 0.5 1 calc R U P A 1
C49 C 0.1691(6) 0.6381(8) -0.3153(7) 0.048(3) Uani 0.5 1 d D U P A 1
O13 O 0.1163(10) 0.5874(14) -0.2518(9) 0.056(4) Uani 0.5 1 d . U P A 1
O02 O 0.1974(8) 0.7215(8) -0.3306(8) 0.067(3) Uani 0.5 1 d D U P A 1
O01 O 0.1229(9) 0.5802(9) -0.2251(7) 0.031(3) Uani 0.5 1 d D U P A 2
C02 C 0.1939(10) 0.5711(9) -0.2752(8) 0.052(3) Uani 0.5 1 d D U P A 2
H0B H 0.1748 0.5378 -0.3102 0.062 Uiso 0.5 1 calc R U P A 2
H0F H 0.2470 0.5306 -0.2399 0.062 Uiso 0.5 1 calc R U P A 2
C03 C 0.2220(12) 0.6727(11) -0.3317(10) 0.064(4) Uani 0.5 1 d D U P A 2
H0C H 0.2729 0.6655 -0.3673 0.097 Uiso 0.5 1 calc R U P A 2
H0D H 0.1696 0.7124 -0.3671 0.097 Uiso 0.5 1 calc R U P A 2
H0E H 0.2416 0.7052 -0.2969 0.097 Uiso 0.5 1 calc R U P A 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
Pr1 O12 2.422(4) . ?
Pr1 O7 2.422(4) . ?
Pr1 O23 2.423(3) . ?
Pr1 O1 2.431(5) . ?
Pr1 O26 2.444(3) . ?
Pr1 O3 2.473(4) . ?
Pr1 O10 2.562(3) . ?
Pr1 O6 2.626(3) . ?
Pr1 Mn3 3.6316(8) 2_565 ?
Pr1 Mn4 3.6419(7) 2_565 ?
Pr1 Pr2 4.0186(4) 2_565 ?
Pr2 O2 2.369(5) 2_565 ?
Pr2 O4 2.373(6) 2_565 ?
Pr2 O15 2.429(3) . ?
Pr2 O16 2.442(3) . ?
Pr2 O26 2.527(3) 2_565 ?
Pr2 O22 2.558(4) . ?
Pr2 O20 2.588(4) . ?
Pr2 O17 2.591(4) . ?
Pr2 O19 2.599(4) . ?
Pr2 N4 3.000(5) . ?
Pr2 N3 3.016(5) . ?
Pr2 Mn4 3.4791(7) . ?
Mn1 O24 1.894(3) . ?
Mn1 O25 1.896(3) . ?
Mn1 O01 1.926(11) . ?
Mn1 O8 1.937(4) . ?
Mn1 O11 1.950(4) . ?
Mn1 O23 2.018(3) . ?
Mn1 O13 2.340(14) . ?
Mn1 Mn2 2.9898(11) . ?
Mn1 Mn2 2.9916(11) 2_565 ?
Mn1 Mn4 3.1399(10) . ?
Mn1 Mn3 3.1493(10) . ?
Mn2 O24 1.878(3) 2_565 ?
Mn2 O25 1.887(3) . ?
Mn2 O23 2.055(3) . ?
Mn2 O23 2.071(3) 2_565 ?
Mn2 O9 2.097(4) 2_565 ?
Mn2 O5 2.101(3) . ?
Mn2 Mn1 2.9916(11) 2_565 ?
Mn2 Mn2 3.0091(13) 2_565 ?
Mn3 O16 1.872(3) . ?
Mn3 O25 1.874(3) . ?
Mn3 O26 1.897(3) 2_565 ?
Mn3 N1 2.035(4) . ?
Mn3 O10 2.225(3) 2_565 ?
Mn3 O01 2.331(12) . ?
Mn3 O13 2.417(17) . ?
Mn3 Mn4 3.1801(9) . ?
Mn3 Pr1 3.6316(8) 2_565 ?
Mn4 O24 1.878(3) . ?
Mn4 O15 1.883(3) . ?
Mn4 O26 1.887(3) 2_565 ?
Mn4 N2 2.030(4) . ?
Mn4 O6 2.198(3) 2_565 ?
Mn4 O13 2.331(16) . ?
Mn4 O01 2.419(13) . ?
Mn4 Pr1 3.6418(7) 2_565 ?
N1 C56 1.347(6) . ?
N1 C60 1.349(7) . ?
N2 C50 1.351(7) . ?
N2 C54 1.355(6) . ?
N3 O18 1.225(7) . ?
N3 O19 1.264(7) . ?
N3 O17 1.266(7) . ?
N4 O21 1.216(6) . ?
N4 O20 1.261(6) . ?
N4 O22 1.270(7) . ?
O1 C7 1.258(10) . ?
O2 C7 1.219(9) . ?
O2 Pr2 2.369(5) 2_565 ?
O3 C14 1.261(10) . ?
O4 C14 1.229(10) . ?
O4 Pr2 2.373(6) 2_565 ?
O5 C21 1.256(6) . ?
O6 C21 1.287(6) . ?
O6 Mn4 2.198(3) 2_565 ?
O7 C28 1.245(6) . ?
O8 C28 1.276(7) . ?
O9 C35 1.241(6) . ?
O9 Mn2 2.097(4) 2_565 ?
O10 C35 1.282(6) . ?
O10 Mn3 2.225(3) 2_565 ?
O11 C42 1.279(6) . ?
O12 C42 1.244(6) . ?
O15 C55 1.411(6) . ?
O16 C61 1.415(6) . ?
O23 Mn2 2.071(3) 2_565 ?
O24 Mn2 1.878(3) 2_565 ?
O26 Mn4 1.887(3) 2_565 ?
O26 Mn3 1.897(3) 2_565 ?
O26 Pr2 2.527(3) 2_565 ?
C1 C6 1.354(12) . ?
C1 C2 1.365(12) . ?
C1 C7 1.479(10) . ?
C2 C3 1.405(13) . ?
C2 H2A 0.9300 . ?
C3 C4 1.422(15) . ?
C3 H3A 0.9300 . ?
C4 C5 1.306(14) . ?
C4 H4A 0.9300 . ?
C5 C6 1.373(13) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C8 C13 1.411(13) . ?
C8 C9 1.408(13) . ?
C8 C14 1.415(10) . ?
C9 C10 1.442(14) . ?
C9 H9A 0.9300 . ?
C10 C11 1.317(16) . ?
C10 H10A 0.9300 . ?
C11 C12 1.335(16) . ?
C11 H11A 0.9300 . ?
C12 C13 1.367(13) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C15 C16 1.375(8) . ?
C15 C20 1.379(9) . ?
C15 C21 1.490(7) . ?
C16 C17 1.383(12) . ?
C16 H16A 0.9300 . ?
C17 C18 1.331(15) . ?
C17 H17A 0.9300 . ?
C18 C19 1.374(15) . ?
C18 H18A 0.9300 . ?
C19 C20 1.392(10) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C22 C23 1.370(8) . ?
C22 C27 1.399(8) . ?
C22 C28 1.485(7) . ?
C23 C24 1.373(9) . ?
C23 H23A 0.9300 . ?
C24 C25 1.372(10) . ?
C24 H24A 0.9300 . ?
C25 C26 1.384(10) . ?
C25 H25A 0.9300 . ?
C26 C27 1.378(8) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C29 C30 1.379(8) . ?
C29 C34 1.391(8) . ?
C29 C35 1.494(6) . ?
C30 C31 1.399(9) . ?
C30 H30A 0.9300 . ?
C31 C32 1.372(11) . ?
C31 H31A 0.9300 . ?
C32 C33 1.367(10) . ?
C32 H32A 0.9300 . ?
C33 C34 1.386(8) . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
C36 C41 1.384(8) . ?
C36 C37 1.390(8) . ?
C36 C42 1.494(7) . ?
C37 C38 1.382(9) . ?
C37 H37A 0.9300 . ?
C38 C39 1.376(11) . ?
C38 H38A 0.9300 . ?
C39 C40 1.367(11) . ?
C39 H39A 0.9300 . ?
C40 C41 1.391(9) . ?
C40 H40A 0.9300 . ?
C41 H41A 0.9300 . ?
C50 C51 1.387(7) . ?
C50 C55 1.490(7) . ?
C51 C52 1.366(8) . ?
C51 H51A 0.9300 . ?
C52 C53 1.377(8) . ?
C52 H52A 0.9300 . ?
C53 C54 1.371(7) . ?
C53 H53A 0.9300 . ?
C54 H54A 0.9300 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.389(8) . ?
C56 C61 1.498(8) . ?
C57 C58 1.383(9) . ?
C57 H57A 0.9300 . ?
C58 C59 1.378(8) . ?
C58 H58A 0.9300 . ?
C59 C60 1.378(8) . ?
C59 H59A 0.9300 . ?
C60 H60A 0.9300 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C43 C49 1.524(9) . ?
C44 C45 1.3900 . ?
C44 H44A 0.9300 . ?
C45 C46 1.3900 . ?
C45 H45A 0.9300 . ?
C46 C47 1.3900 . ?
C46 H46A 0.9300 . ?
C47 C48 1.3900 . ?
C47 H47A 0.9300 . ?
C48 H48A 0.9300 . ?
C49 O02 1.250(9) . ?
C49 O13 1.312(19) . ?
O01 C02 1.339(9) . ?
C02 C03 1.501(9) . ?
C02 H0B 0.9700 . ?
C02 H0F 0.9700 . ?
C03 H0C 0.9600 . ?
C03 H0D 0.9600 . ?
C03 H0E 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
O12 Pr1 O7 75.72(13) . . ?
O12 Pr1 O23 76.29(12) . . ?
O7 Pr1 O23 74.31(12) . . ?
O12 Pr1 O1 113.29(17) . . ?
O7 Pr1 O1 72.17(18) . . ?
O23 Pr1 O1 141.03(15) . . ?
O12 Pr1 O26 136.67(11) . . ?
O7 Pr1 O26 136.27(11) . . ?
O23 Pr1 O26 85.43(11) . . ?
O1 Pr1 O26 105.66(17) . . ?
O12 Pr1 O3 73.04(18) . . ?
O7 Pr1 O3 115.34(17) . . ?
O23 Pr1 O3 143.72(16) . . ?
O1 Pr1 O3 70.78(17) . . ?
O26 Pr1 O3 103.99(17) . . ?
O12 Pr1 O10 73.18(11) . . ?
O7 Pr1 O10 142.95(12) . . ?
O23 Pr1 O10 79.16(10) . . ?
O1 Pr1 O10 139.57(16) . . ?
O26 Pr1 O10 64.88(10) . . ?
O3 Pr1 O10 73.82(14) . . ?
O12 Pr1 O6 145.97(11) . . ?
O7 Pr1 O6 74.70(12) . . ?
O23 Pr1 O6 79.82(10) . . ?
O1 Pr1 O6 72.68(14) . . ?
O26 Pr1 O6 63.65(10) . . ?
O3 Pr1 O6 135.93(16) . . ?
O10 Pr1 O6 125.38(10) . . ?
O12 Pr1 Mn3 107.93(9) . 2_565 ?
O7 Pr1 Mn3 147.02(9) . 2_565 ?
O23 Pr1 Mn3 74.89(8) . 2_565 ?
O1 Pr1 Mn3 130.06(16) . 2_565 ?
O26 Pr1 Mn3 28.75(7) . 2_565 ?
O3 Pr1 Mn3 96.55(14) . 2_565 ?
O10 Pr1 Mn3 37.30(7) . 2_565 ?
O6 Pr1 Mn3 88.53(7) . 2_565 ?
O12 Pr1 Mn4 148.43(9) . 2_565 ?
O7 Pr1 Mn4 108.06(9) . 2_565 ?
O23 Pr1 Mn4 74.84(8) . 2_565 ?
O1 Pr1 Mn4 97.25(14) . 2_565 ?
O26 Pr1 Mn4 28.28(7) . 2_565 ?
O3 Pr1 Mn4 127.51(16) . 2_565 ?
O10 Pr1 Mn4 89.02(7) . 2_565 ?
O6 Pr1 Mn4 36.75(7) . 2_565 ?
Mn3 Pr1 Mn4 51.854(15) 2_565 2_565 ?
O12 Pr1 Pr2 139.52(9) . 2_565 ?
O7 Pr1 Pr2 140.81(10) . 2_565 ?
O23 Pr1 Pr2 122.18(8) . 2_565 ?
O1 Pr1 Pr2 76.21(16) . 2_565 ?
O26 Pr1 Pr2 36.75(7) . 2_565 ?
O3 Pr1 Pr2 73.86(16) . 2_565 ?
O10 Pr1 Pr2 75.73(7) . 2_565 ?
O6 Pr1 Pr2 74.22(7) . 2_565 ?
Mn3 Pr1 Pr2 54.033(12) 2_565 2_565 ?
Mn4 Pr1 Pr2 53.750(12) 2_565 2_565 ?
O2 Pr2 O4 78.3(2) 2_565 2_565 ?
O2 Pr2 O15 78.99(16) 2_565 . ?
O4 Pr2 O15 142.12(19) 2_565 . ?
O2 Pr2 O16 137.4(2) 2_565 . ?
O4 Pr2 O16 76.42(17) 2_565 . ?
O15 Pr2 O16 101.40(12) . . ?
O2 Pr2 O26 80.99(18) 2_565 2_565 ?
O4 Pr2 O26 83.70(18) 2_565 2_565 ?
O15 Pr2 O26 63.06(10) . 2_565 ?
O16 Pr2 O26 62.67(10) . 2_565 ?
O2 Pr2 O22 144.27(18) 2_565 . ?
O4 Pr2 O22 96.7(2) 2_565 . ?
O15 Pr2 O22 119.15(13) . . ?
O16 Pr2 O22 72.80(12) . . ?
O26 Pr2 O22 134.11(12) 2_565 . ?
O2 Pr2 O20 140.2(2) 2_565 . ?
O4 Pr2 O20 140.83(19) 2_565 . ?
O15 Pr2 O20 70.16(12) . . ?
O16 Pr2 O20 74.72(12) . . ?
O26 Pr2 O20 105.48(12) 2_565 . ?
O22 Pr2 O20 49.52(13) . . ?
O2 Pr2 O17 80.0(2) 2_565 . ?
O4 Pr2 O17 124.93(18) 2_565 . ?
O15 Pr2 O17 79.78(13) . . ?
O16 Pr2 O17 142.49(13) . . ?
O26 Pr2 O17 140.79(13) 2_565 . ?
O22 Pr2 O17 74.16(14) . . ?
O20 Pr2 O17 70.50(14) . . ?
O2 Pr2 O19 75.41(18) 2_565 . ?
O4 Pr2 O19 76.41(18) 2_565 . ?
O15 Pr2 O19 125.70(13) . . ?
O16 Pr2 O19 129.47(13) . . ?
O26 Pr2 O19 151.67(14) 2_565 . ?
O22 Pr2 O19 69.07(15) . . ?
O20 Pr2 O19 102.68(15) . . ?
O17 Pr2 O19 49.23(15) . . ?
O2 Pr2 N4 150.8(2) 2_565 . ?
O4 Pr2 N4 119.3(2) 2_565 . ?
O15 Pr2 N4 94.65(13) . . ?
O16 Pr2 N4 71.71(12) . . ?
O26 Pr2 N4 121.69(13) 2_565 . ?
O22 Pr2 N4 24.83(14) . . ?
O20 Pr2 N4 24.70(14) . . ?
O17 Pr2 N4 70.84(14) . . ?
O19 Pr2 N4 85.96(16) . . ?
O2 Pr2 N3 76.5(2) 2_565 . ?
O4 Pr2 N3 100.69(19) 2_565 . ?
O15 Pr2 N3 102.93(14) . . ?
O16 Pr2 N3 141.78(12) . . ?
O26 Pr2 N3 155.55(12) 2_565 . ?
O22 Pr2 N3 69.70(13) . . ?
O20 Pr2 N3 86.40(15) . . ?
O17 Pr2 N3 24.63(15) . . ?
O19 Pr2 N3 24.60(15) . . ?
N4 Pr2 N3 77.32(15) . . ?
O2 Pr2 Mn4 78.41(12) 2_565 . ?
O4 Pr2 Mn4 113.89(17) 2_565 . ?
O15 Pr2 Mn4 31.18(7) . . ?
O16 Pr2 Mn4 81.25(8) . . ?
O26 Pr2 Mn4 31.88(7) 2_565 . ?
O22 Pr2 Mn4 133.67(11) . . ?
O20 Pr2 Mn4 87.20(9) . . ?
O17 Pr2 Mn4 110.22(11) . . ?
O19 Pr2 Mn4 149.12(11) . . ?
N4 Pr2 Mn4 110.51(11) . . ?
N3 Pr2 Mn4 131.48(11) . . ?
O24 Mn1 O25 93.81(14) . . ?
O24 Mn1 O01 83.7(4) . . ?
O25 Mn1 O01 80.1(4) . . ?
O24 Mn1 O8 173.09(16) . . ?
O25 Mn1 O8 88.52(15) . . ?
O01 Mn1 O8 90.4(4) . . ?
O24 Mn1 O11 89.11(15) . . ?
O25 Mn1 O11 174.33(16) . . ?
O01 Mn1 O11 95.4(4) . . ?
O8 Mn1 O11 88.04(16) . . ?
O24 Mn1 O23 80.99(14) . . ?
O25 Mn1 O23 80.91(14) . . ?
O01 Mn1 O23 154.6(4) . . ?
O8 Mn1 O23 105.81(16) . . ?
O11 Mn1 O23 104.37(15) . . ?
O24 Mn1 O13 80.8(4) . . ?
O25 Mn1 O13 82.4(4) . . ?
O8 Mn1 O13 93.1(4) . . ?
O11 Mn1 O13 93.2(4) . . ?
O23 Mn1 O13 154.3(4) . . ?
O24 Mn1 Mn2 86.58(10) . . ?
O25 Mn1 Mn2 37.67(10) . . ?
O01 Mn1 Mn2 115.9(3) . . ?
O8 Mn1 Mn2 99.17(12) . . ?
O11 Mn1 Mn2 147.61(12) . . ?
O23 Mn1 Mn2 43.25(9) . . ?
O13 Mn1 Mn2 117.6(4) . . ?
O24 Mn1 Mn2 37.33(10) . 2_565 ?
O25 Mn1 Mn2 86.69(10) . 2_565 ?
O01 Mn1 Mn2 118.3(4) . 2_565 ?
O8 Mn1 Mn2 149.48(13) . 2_565 ?
O11 Mn1 Mn2 98.55(12) . 2_565 ?
O23 Mn1 Mn2 43.67(10) . 2_565 ?
O13 Mn1 Mn2 116.0(4) . 2_565 ?
Mn2 Mn1 Mn2 60.41(3) . 2_565 ?
O24 Mn1 Mn4 33.49(10) . . ?
O25 Mn1 Mn4 84.51(10) . . ?
O01 Mn1 Mn4 50.3(4) . . ?
O8 Mn1 Mn4 140.70(12) . . ?
O11 Mn1 Mn4 95.33(11) . . ?
O23 Mn1 Mn4 111.12(10) . . ?
O13 Mn1 Mn4 47.6(4) . . ?
Mn2 Mn1 Mn4 98.52(3) . . ?
Mn2 Mn1 Mn4 68.68(2) 2_565 . ?
O24 Mn1 Mn3 84.32(9) . . ?
O25 Mn1 Mn3 33.12(10) . . ?
O01 Mn1 Mn3 47.5(3) . . ?
O8 Mn1 Mn3 94.18(11) . . ?
O11 Mn1 Mn3 142.83(12) . . ?
O23 Mn1 Mn3 110.59(10) . . ?
O13 Mn1 Mn3 49.6(4) . . ?
Mn2 Mn1 Mn3 68.55(2) . . ?
Mn2 Mn1 Mn3 98.05(3) 2_565 . ?
Mn4 Mn1 Mn3 60.75(2) . . ?
O24 Mn2 O25 172.62(14) 2_565 . ?
O24 Mn2 O23 94.62(13) 2_565 . ?
O25 Mn2 O23 80.16(13) . . ?
O24 Mn2 O23 79.98(13) 2_565 2_565 ?
O25 Mn2 O23 94.40(14) . 2_565 ?
O23 Mn2 O23 86.33(14) . 2_565 ?
O24 Mn2 O9 91.54(14) 2_565 2_565 ?
O25 Mn2 O9 93.87(13) . 2_565 ?
O23 Mn2 O9 173.55(14) . 2_565 ?
O23 Mn2 O9 96.63(14) 2_565 2_565 ?
O24 Mn2 O5 93.96(14) 2_565 . ?
O25 Mn2 O5 91.84(14) . . ?
O23 Mn2 O5 96.75(14) . . ?
O23 Mn2 O5 173.44(14) 2_565 . ?
O9 Mn2 O5 80.90(14) 2_565 . ?
O24 Mn2 Mn1 136.60(10) 2_565 . ?
O25 Mn2 Mn1 37.88(9) . . ?
O23 Mn2 Mn1 42.29(9) . . ?
O23 Mn2 Mn1 90.21(9) 2_565 . ?
O9 Mn2 Mn1 131.73(10) 2_565 . ?
O5 Mn2 Mn1 95.97(11) . . ?
O24 Mn2 Mn1 37.70(10) 2_565 2_565 ?
O25 Mn2 Mn1 136.43(10) . 2_565 ?
O23 Mn2 Mn1 90.47(10) . 2_565 ?
O23 Mn2 Mn1 42.28(9) 2_565 2_565 ?
O9 Mn2 Mn1 95.58(11) 2_565 2_565 ?
O5 Mn2 Mn1 131.64(10) . 2_565 ?
Mn1 Mn2 Mn1 119.59(3) . 2_565 ?
O24 Mn2 Mn2 86.29(10) 2_565 2_565 ?
O25 Mn2 Mn2 86.34(10) . 2_565 ?
O23 Mn2 Mn2 43.37(10) . 2_565 ?
O23 Mn2 Mn2 42.96(9) 2_565 2_565 ?
O9 Mn2 Mn2 139.29(11) 2_565 2_565 ?
O5 Mn2 Mn2 139.81(10) . 2_565 ?
Mn1 Mn2 Mn2 59.83(3) . 2_565 ?
Mn1 Mn2 Mn2 59.77(3) 2_565 2_565 ?
O16 Mn3 O25 171.59(16) . . ?
O16 Mn3 O26 86.60(14) . 2_565 ?
O25 Mn3 O26 99.68(13) . 2_565 ?
O16 Mn3 N1 81.94(15) . . ?
O25 Mn3 N1 92.59(15) . . ?
O26 Mn3 N1 165.81(15) 2_565 . ?
O16 Mn3 O10 99.97(14) . 2_565 ?
O25 Mn3 O10 86.62(13) . 2_565 ?
O26 Mn3 O10 80.94(13) 2_565 2_565 ?
N1 Mn3 O10 92.78(14) . 2_565 ?
O16 Mn3 O01 105.1(3) . . ?
O25 Mn3 O01 70.6(3) . . ?
O26 Mn3 O01 81.6(3) 2_565 . ?
N1 Mn3 O01 109.4(3) . . ?
O10 Mn3 O01 148.4(3) 2_565 . ?
O16 Mn3 O13 95.2(4) . . ?
O25 Mn3 O13 80.8(4) . . ?
O26 Mn3 O13 77.8(4) 2_565 . ?
N1 Mn3 O13 111.5(4) . . ?
O10 Mn3 O13 153.0(4) 2_565 . ?
O16 Mn3 Mn1 142.64(12) . . ?
O25 Mn3 Mn1 33.56(10) . . ?
O26 Mn3 Mn1 87.04(9) 2_565 . ?
N1 Mn3 Mn1 107.15(12) . . ?
O10 Mn3 Mn1 115.27(8) 2_565 . ?
O01 Mn3 Mn1 37.5(3) . . ?
O13 Mn3 Mn1 47.5(3) . . ?
O16 Mn3 Mn4 99.03(10) . . ?
O25 Mn3 Mn4 83.68(10) . . ?
O26 Mn3 Mn4 32.71(9) 2_565 . ?
N1 Mn3 Mn4 158.26(12) . . ?
O10 Mn3 Mn4 108.31(8) 2_565 . ?
O01 Mn3 Mn4 49.2(3) . . ?
O13 Mn3 Mn4 46.8(4) . . ?
Mn1 Mn3 Mn4 59.48(2) . . ?
O16 Mn3 Pr2 41.86(10) . . ?
O25 Mn3 Pr2 143.94(10) . . ?
O26 Mn3 Pr2 44.75(9) 2_565 . ?
N1 Mn3 Pr2 123.46(11) . . ?
O10 Mn3 Pr2 91.82(9) 2_565 . ?
O01 Mn3 Pr2 94.1(3) . . ?
O13 Mn3 Pr2 84.7(3) . . ?
Mn1 Mn3 Pr2 121.11(2) . . ?
Mn4 Mn3 Pr2 62.651(18) . . ?
O16 Mn3 Pr1 102.44(11) . 2_565 ?
O25 Mn3 Pr1 85.92(10) . 2_565 ?
O26 Mn3 Pr1 38.28(9) 2_565 2_565 ?
N1 Mn3 Pr1 137.03(12) . 2_565 ?
O10 Mn3 Pr1 44.26(8) 2_565 2_565 ?
O01 Mn3 Pr1 110.4(3) . 2_565 ?
O13 Mn3 Pr1 110.6(4) . 2_565 ?
Mn1 Mn3 Pr1 94.92(2) . 2_565 ?
Mn4 Mn3 Pr1 64.239(18) . 2_565 ?
Pr2 Mn3 Pr1 68.648(14) . 2_565 ?
O24 Mn4 O15 171.48(15) . . ?
O24 Mn4 O26 99.44(14) . 2_565 ?
O15 Mn4 O26 86.93(14) . 2_565 ?
O24 Mn4 N2 92.08(15) . . ?
O15 Mn4 N2 81.67(15) . . ?
O26 Mn4 N2 168.47(15) 2_565 . ?
O24 Mn4 O6 87.05(13) . 2_565 ?
O15 Mn4 O6 99.56(14) . 2_565 ?
O26 Mn4 O6 81.53(13) 2_565 2_565 ?
N2 Mn4 O6 98.62(14) . 2_565 ?
O24 Mn4 O13 81.3(4) . . ?
O15 Mn4 O13 94.3(4) . . ?
O26 Mn4 O13 80.2(4) 2_565 . ?
N2 Mn4 O13 102.2(4) . . ?
O6 Mn4 O13 156.4(4) 2_565 . ?
O24 Mn4 O01 71.5(3) . . ?
O15 Mn4 O01 104.5(3) . . ?
O26 Mn4 O01 79.5(3) 2_565 . ?
N2 Mn4 O01 105.0(3) . . ?
O6 Mn4 O01 148.3(3) 2_565 . ?
O24 Mn4 Mn1 33.81(10) . . ?
O15 Mn4 Mn1 142.16(11) . . ?
O26 Mn4 Mn1 87.49(10) 2_565 . ?
N2 Mn4 Mn1 102.57(12) . . ?
O6 Mn4 Mn1 116.54(9) 2_565 . ?
O13 Mn4 Mn1 47.9(3) . . ?
O01 Mn4 Mn1 37.8(3) . . ?
O24 Mn4 Mn3 83.67(9) . . ?
O15 Mn4 Mn3 99.02(10) . . ?
O26 Mn4 Mn3 32.92(10) 2_565 . ?
N2 Mn4 Mn3 151.33(12) . . ?
O6 Mn4 Mn3 109.41(9) 2_565 . ?
O13 Mn4 Mn3 49.1(4) . . ?
O01 Mn4 Mn3 46.8(3) . . ?
Mn1 Mn4 Mn3 59.77(2) . . ?
O24 Mn4 Pr2 144.07(9) . . ?
O15 Mn4 Pr2 41.91(9) . . ?
O26 Mn4 Pr2 45.02(9) 2_565 . ?
N2 Mn4 Pr2 123.56(12) . . ?
O6 Mn4 Pr2 91.38(8) 2_565 . ?
O13 Mn4 Pr2 86.3(4) . . ?
O01 Mn4 Pr2 92.8(3) . . ?
Mn1 Mn4 Pr2 121.81(2) . . ?
Mn3 Mn4 Pr2 63.068(18) . . ?
O24 Mn4 Pr1 85.28(10) . 2_565 ?
O15 Mn4 Pr1 103.18(10) . 2_565 ?
O26 Mn4 Pr1 37.85(10) 2_565 2_565 ?
N2 Mn4 Pr1 144.19(12) . 2_565 ?
O6 Mn4 Pr1 45.61(9) 2_565 2_565 ?
O13 Mn4 Pr1 112.6(4) . 2_565 ?
O01 Mn4 Pr1 107.9(3) . 2_565 ?
Mn1 Mn4 Pr1 94.89(2) . 2_565 ?
Mn3 Mn4 Pr1 63.908(18) . 2_565 ?
Pr2 Mn4 Pr1 68.667(14) . 2_565 ?
C56 N1 C60 119.5(4) . . ?
C56 N1 Mn3 113.5(3) . . ?
C60 N1 Mn3 127.0(3) . . ?
C50 N2 C54 119.7(4) . . ?
C50 N2 Mn4 113.8(3) . . ?
C54 N2 Mn4 126.5(3) . . ?
O18 N3 O19 121.4(6) . . ?
O18 N3 O17 121.2(6) . . ?
O19 N3 O17 117.4(5) . . ?
O18 N3 Pr2 178.7(4) . . ?
O19 N3 Pr2 58.9(3) . . ?
O17 N3 Pr2 58.5(3) . . ?
O21 N4 O20 122.1(6) . . ?
O21 N4 O22 121.2(5) . . ?
O20 N4 O22 116.8(4) . . ?
O21 N4 Pr2 178.7(4) . . ?
O20 N4 Pr2 59.0(3) . . ?
O22 N4 Pr2 57.7(2) . . ?
C7 O1 Pr1 120.0(5) . . ?
C7 O2 Pr2 162.0(7) . 2_565 ?
C14 O3 Pr1 123.4(5) . . ?
C14 O4 Pr2 152.4(6) . 2_565 ?
C21 O5 Mn2 124.2(3) . . ?
C21 O6 Mn4 124.1(3) . 2_565 ?
C21 O6 Pr1 120.9(3) . . ?
Mn4 O6 Pr1 97.65(12) 2_565 . ?
C28 O7 Pr1 151.6(4) . . ?
C28 O8 Mn1 125.8(4) . . ?
C35 O9 Mn2 123.5(3) . 2_565 ?
C35 O10 Mn3 121.6(3) . 2_565 ?
C35 O10 Pr1 124.5(3) . . ?
Mn3 O10 Pr1 98.44(11) 2_565 . ?
C42 O11 Mn1 128.5(3) . . ?
C42 O12 Pr1 148.4(3) . . ?
C55 O15 Mn4 118.8(3) . . ?
C55 O15 Pr2 134.3(3) . . ?
Mn4 O15 Pr2 106.92(14) . . ?
C61 O16 Mn3 119.1(3) . . ?
C61 O16 Pr2 133.0(3) . . ?
Mn3 O16 Pr2 107.37(14) . . ?
N3 O17 Pr2 96.8(3) . . ?
N3 O19 Pr2 96.5(3) . . ?
N4 O20 Pr2 96.3(3) . . ?
N4 O22 Pr2 97.4(3) . . ?
Mn1 O23 Mn2 94.46(13) . . ?
Mn1 O23 Mn2 94.05(14) . 2_565 ?
Mn2 O23 Mn2 93.67(14) . 2_565 ?
Mn1 O23 Pr1 120.76(16) . . ?
Mn2 O23 Pr1 123.09(15) . . ?
Mn2 O23 Pr1 123.16(14) 2_565 . ?
Mn2 O24 Mn4 134.28(18) 2_565 . ?
Mn2 O24 Mn1 104.97(16) 2_565 . ?
Mn4 O24 Mn1 112.70(16) . . ?
Mn3 O25 Mn2 133.86(18) . . ?
Mn3 O25 Mn1 113.33(17) . . ?
Mn2 O25 Mn1 104.46(15) . . ?
Mn4 O26 Mn3 114.37(16) 2_565 2_565 ?
Mn4 O26 Pr1 113.87(14) 2_565 . ?
Mn3 O26 Pr1 112.96(14) 2_565 . ?
Mn4 O26 Pr2 103.09(13) 2_565 2_565 ?
Mn3 O26 Pr2 103.33(12) 2_565 2_565 ?
Pr1 O26 Pr2 107.89(12) . 2_565 ?
C6 C1 C2 120.7(8) . . ?
C6 C1 C7 120.1(8) . . ?
C2 C1 C7 119.1(8) . . ?
C1 C2 C3 119.9(9) . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C2 C3 C4 114.7(10) . . ?
C2 C3 H3A 122.7 . . ?
C4 C3 H3A 122.7 . . ?
C5 C4 C3 125.0(10) . . ?
C5 C4 H4A 117.5 . . ?
C3 C4 H4A 117.5 . . ?
C4 C5 C6 117.7(11) . . ?
C4 C5 H5A 121.2 . . ?
C6 C5 H5A 121.2 . . ?
C1 C6 C5 121.4(10) . . ?
C1 C6 H6A 119.3 . . ?
C5 C6 H6A 119.3 . . ?
O2 C7 O1 120.9(7) . . ?
O2 C7 C1 122.0(8) . . ?
O1 C7 C1 117.1(7) . . ?
C13 C8 C9 113.0(8) . . ?
C13 C8 C14 120.5(9) . . ?
C9 C8 C14 126.4(9) . . ?
C8 C9 C10 122.1(11) . . ?
C8 C9 H9A 118.9 . . ?
C10 C9 H9A 118.9 . . ?
C11 C10 C9 117.5(12) . . ?
C11 C10 H10A 121.2 . . ?
C9 C10 H10A 121.2 . . ?
C10 C11 C12 123.9(12) . . ?
C10 C11 H11A 118.0 . . ?
C12 C11 H11A 118.0 . . ?
C11 C12 C13 118.6(12) . . ?
C11 C12 H12A 120.7 . . ?
C13 C12 H12A 120.7 . . ?
C12 C13 C8 124.2(11) . . ?
C12 C13 H13A 117.9 . . ?
C8 C13 H13A 117.9 . . ?
O4 C14 O3 122.1(7) . . ?
O4 C14 C8 119.2(9) . . ?
O3 C14 C8 118.6(8) . . ?
C16 C15 C20 119.8(6) . . ?
C16 C15 C21 121.1(6) . . ?
C20 C15 C21 119.1(5) . . ?
C15 C16 C17 119.6(8) . . ?
C15 C16 H16A 120.2 . . ?
C17 C16 H16A 120.2 . . ?
C18 C17 C16 120.7(8) . . ?
C18 C17 H17A 119.7 . . ?
C16 C17 H17A 119.7 . . ?
C17 C18 C19 121.1(8) . . ?
C17 C18 H18A 119.4 . . ?
C19 C18 H18A 119.4 . . ?
C18 C19 C20 119.3(10) . . ?
C18 C19 H19A 120.4 . . ?
C20 C19 H19A 120.4 . . ?
C15 C20 C19 119.5(8) . . ?
C15 C20 H20A 120.3 . . ?
C19 C20 H20A 120.3 . . ?
O5 C21 O6 122.5(4) . . ?
O5 C21 C15 119.6(4) . . ?
O6 C21 C15 117.9(4) . . ?
C23 C22 C27 119.6(5) . . ?
C23 C22 C28 122.1(5) . . ?
C27 C22 C28 118.3(5) . . ?
C22 C23 C24 119.9(6) . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C25 C24 C23 121.2(7) . . ?
C25 C24 H24A 119.4 . . ?
C23 C24 H24A 119.4 . . ?
C24 C25 C26 119.4(6) . . ?
C24 C25 H25A 120.3 . . ?
C26 C25 H25A 120.3 . . ?
C27 C26 C25 120.1(6) . . ?
C27 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C26 C27 C22 119.8(6) . . ?
C26 C27 H27A 120.1 . . ?
C22 C27 H27A 120.1 . . ?
O7 C28 O8 124.3(5) . . ?
O7 C28 C22 119.9(5) . . ?
O8 C28 C22 115.7(5) . . ?
C30 C29 C34 120.5(5) . . ?
C30 C29 C35 120.3(5) . . ?
C34 C29 C35 119.2(5) . . ?
C29 C30 C31 119.0(6) . . ?
C29 C30 H30A 120.5 . . ?
C31 C30 H30A 120.5 . . ?
C32 C31 C30 119.7(6) . . ?
C32 C31 H31A 120.2 . . ?
C30 C31 H31A 120.2 . . ?
C33 C32 C31 121.8(6) . . ?
C33 C32 H32A 119.1 . . ?
C31 C32 H32A 119.1 . . ?
C32 C33 C34 119.0(6) . . ?
C32 C33 H33A 120.5 . . ?
C34 C33 H33A 120.5 . . ?
C33 C34 C29 120.1(6) . . ?
C33 C34 H34A 119.9 . . ?
C29 C34 H34A 119.9 . . ?
O9 C35 O10 122.9(4) . . ?
O9 C35 C29 120.1(4) . . ?
O10 C35 C29 117.0(4) . . ?
C41 C36 C37 119.7(5) . . ?
C41 C36 C42 119.1(5) . . ?
C37 C36 C42 121.2(5) . . ?
C38 C37 C36 119.8(6) . . ?
C38 C37 H37A 120.1 . . ?
C36 C37 H37A 120.1 . . ?
C39 C38 C37 120.3(7) . . ?
C39 C38 H38A 119.8 . . ?
C37 C38 H38A 119.8 . . ?
C40 C39 C38 120.1(6) . . ?
C40 C39 H39A 119.9 . . ?
C38 C39 H39A 119.9 . . ?
C39 C40 C41 120.4(7) . . ?
C39 C40 H40A 119.8 . . ?
C41 C40 H40A 119.8 . . ?
C36 C41 C40 119.6(6) . . ?
C36 C41 H41A 120.2 . . ?
C40 C41 H41A 120.2 . . ?
O12 C42 O11 125.1(5) . . ?
O12 C42 C36 118.6(5) . . ?
O11 C42 C36 116.4(5) . . ?
N2 C50 C51 120.6(5) . . ?
N2 C50 C55 115.0(4) . . ?
C51 C50 C55 124.4(5) . . ?
C52 C51 C50 119.3(5) . . ?
C52 C51 H51A 120.4 . . ?
C50 C51 H51A 120.4 . . ?
C51 C52 C53 120.1(5) . . ?
C51 C52 H52A 119.9 . . ?
C53 C52 H52A 119.9 . . ?
C54 C53 C52 119.0(5) . . ?
C54 C53 H53A 120.5 . . ?
C52 C53 H53A 120.5 . . ?
N2 C54 C53 121.3(5) . . ?
N2 C54 H54A 119.4 . . ?
C53 C54 H54A 119.4 . . ?
O15 C55 C50 110.6(4) . . ?
O15 C55 H55A 109.5 . . ?
C50 C55 H55A 109.5 . . ?
O15 C55 H55B 109.5 . . ?
C50 C55 H55B 109.5 . . ?
H55A C55 H55B 108.1 . . ?
N1 C56 C57 120.8(5) . . ?
N1 C56 C61 115.2(4) . . ?
C57 C56 C61 123.9(5) . . ?
C58 C57 C56 119.5(5) . . ?
C58 C57 H57A 120.3 . . ?
C56 C57 H57A 120.3 . . ?
C59 C58 C57 119.3(5) . . ?
C59 C58 H58A 120.4 . . ?
C57 C58 H58A 120.4 . . ?
C58 C59 C60 119.0(6) . . ?
C58 C59 H59A 120.5 . . ?
C60 C59 H59A 120.5 . . ?
N1 C60 C59 121.9(5) . . ?
N1 C60 H60A 119.0 . . ?
C59 C60 H60A 119.0 . . ?
O16 C61 C56 110.2(4) . . ?
O16 C61 H61A 109.6 . . ?
C56 C61 H61A 109.6 . . ?
O16 C61 H61B 109.6 . . ?
C56 C61 H61B 109.6 . . ?
H61A C61 H61B 108.1 . . ?
C44 C43 C48 120.0 . . ?
C44 C43 C49 119.4(7) . . ?
C48 C43 C49 120.6(6) . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44A 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45A 120.0 . . ?
C46 C45 H45A 120.0 . . ?
C45 C46 C47 120.0 . . ?
C45 C46 H46A 120.0 . . ?
C47 C46 H46A 120.0 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 H47A 120.0 . . ?
C48 C47 H47A 120.0 . . ?
C47 C48 C43 120.0 . . ?
C47 C48 H48A 120.0 . . ?
C43 C48 H48A 120.0 . . ?
O02 C49 O13 127.4(12) . . ?
O02 C49 C43 118.7(10) . . ?
O13 C49 C43 113.9(11) . . ?
C49 O13 Mn4 140.5(8) . . ?
C49 O13 Mn1 134.5(8) . . ?
Mn4 O13 Mn1 84.5(5) . . ?
C49 O13 Mn3 103.8(11) . . ?
Mn4 O13 Mn3 84.1(5) . . ?
Mn1 O13 Mn3 82.9(5) . . ?
C02 O01 Mn1 118.3(10) . . ?
C02 O01 Mn3 134.6(9) . . ?
Mn1 O01 Mn3 95.0(4) . . ?
C02 O01 Mn4 121.7(10) . . ?
Mn1 O01 Mn4 91.8(4) . . ?
Mn3 O01 Mn4 84.0(4) . . ?
O01 C02 C03 110.0(10) . . ?
O01 C02 H0B 109.7 . . ?
C03 C02 H0B 109.7 . . ?
O01 C02 H0F 109.7 . . ?
C03 C02 H0F 109.7 . . ?
H0B C02 H0F 108.2 . . ?
C02 C03 H0C 109.5 . . ?
C02 C03 H0D 109.5 . . ?
H0C C03 H0D 109.5 . . ?
C02 C03 H0E 109.5 . . ?
H0C C03 H0E 109.5 . . ?
H0D C03 H0E 109.5 . . ?

_refine_diff_density_max         2.253
_refine_diff_density_min         -1.199
_refine_diff_density_rms         0.122


_exptl_crystal_preparation       'Magnetic properties'
