# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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. 
# 
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data_001_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1975528'
loop_
_audit_author_name
_audit_author_address
'Shuai Liu'
;Hunan University
China
;
_audit_update_record             
;
2020-01-06 deposited with the CCDC.	2020-04-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT201_v                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         10 Report
              K008    O6      O7      C5      C01W    C01Y                etc.   
RESPONSE:  In spite of the accurate location of most the non-H
atoms and the relatively low errors,the low quality of the crystal did not
allow the refinement of anisotropic parameters for the carbon and oxygen
atoms.
;
_vrf_PLAT241_v                   
;
PROBLEM: High   MainMol Ueq as Compared to Neighbors of         C5 Check  
RESPONSE: These alert caused from the disorder. The disorder of
the CH3COO- cation and the missing carbon and hydrogens in the
calculated formul may induced the high mainmol Ueq of C5 compared
to neighbors.
;
# end Validation Reply Form
_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19.99 H28.37 K1.15 Mn3.25 Na O15.73'
_chemical_formula_weight         766.76

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.928(2)
_cell_length_b                   24.515(2)
_cell_length_c                   25.527(2)
_cell_angle_alpha                90
_cell_angle_beta                 112.915(5)
_cell_angle_gamma                90
_cell_volume                     14369(2)
_cell_formula_units_Z            16
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1383
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      28.26

_exptl_crystal_description       rod-shaped
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_F_000             6211
_exptl_transmission_factor_min   0.768
_exptl_transmission_factor_max   0.853
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.325
_shelx_estimated_absorpt_T_min   0.778
_shelx_estimated_absorpt_T_max   0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'J. Appl. Cryst. 48 (2015) 3-10'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ' fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            152177
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_av_R_equivalents  0.1030
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.337
_diffrn_reflns_theta_max         28.302
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17838
_reflns_number_gt                13682
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1496P)²+72.7901P] 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         17838
_refine_ls_number_parameters     802
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0722
_refine_ls_wR_factor_ref         0.2519
_refine_ls_wR_factor_gt          0.2330
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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
Mn01 Mn 0.61222(3) 0.59059(2) 0.63230(3) 0.02619(15) Uani 1 1 d . . . . .
Mn02 Mn 0.64049(3) 0.59779(3) 0.52178(3) 0.02777(16) Uani 1 1 d . . . . .
Mn03 Mn 0.68304(3) 0.69259(3) 0.61407(3) 0.02982(16) Uani 1 1 d . . . . .
Mn04 Mn 0.77495(3) 0.60964(3) 0.59560(3) 0.03185(17) Uani 1 1 d . . . . .
Mn05 Mn 0.70463(3) 0.50996(3) 0.61536(3) 0.03202(17) Uani 1 1 d . . . . .
Mn06 Mn 0.500000 0.69749(4) 0.750000 0.0333(2) Uani 1 2 d S T P . .
Mn07 Mn 0.74738(3) 0.60368(3) 0.70775(3) 0.03282(17) Uani 1 1 d . . . . .
K1 K 0.87130(18) 0.50990(14) 0.69132(18) 0.0411(8) Uiso 0.375 1 d . . P . .
K2 K 0.8934(4) 0.3457(4) 0.7584(4) 0.0453(19) Uiso 0.125 1 d . . P . .
K3 K 0.8852(4) 0.3764(4) 0.5947(4) 0.046(2) Uiso 0.125 1 d . . P . .
K4 K 0.8753(5) 0.3226(4) 0.7407(4) 0.048(2) Uiso 0.125 1 d . . P . .
K5 K 0.8712(3) 0.5121(2) 0.7089(3) 0.0443(12) Uiso 0.275 1 d . . P . .
K6 K 0.8459(7) 0.5091(5) 0.6905(6) 0.048(3) Uiso 0.1 1 d . . P . .
K7 K 0.63973(16) 0.70561(15) 0.73668(16) 0.0322(10) Uiso 0.375 1 d . . P . .
K008 K 0.8911(5) 0.5363(4) 0.8006(4) 0.051(2) Uiso 0.125 1 d . . P . .
K8 K 0.64820(10) 0.69726(9) 0.74427(9) 0.0317(6) Uiso 0.625 1 d . . P . .
K9 K 0.9117(10) 0.4119(9) 0.5766(9) 0.041(4) Uiso 0.05 1 d . . P . .
Na0A Na 0.70135(9) 0.69938(7) 0.48487(9) 0.0383(4) Uani 1 1 d . . . . .
Na09 Na 0.56909(8) 0.48283(7) 0.53823(7) 0.0323(4) Uani 1 1 d . . . . .
O1 O 0.63371(14) 0.67698(12) 0.52858(14) 0.0319(6) Uani 1 1 d . . . . .
O00H O 0.62753(15) 0.51260(12) 0.63278(13) 0.0336(7) Uani 1 1 d . . . . .
O00I O 0.48473(14) 0.49440(13) 0.55929(13) 0.0345(7) Uani 1 1 d . . . . .
O00J O 0.73604(14) 0.68270(13) 0.69801(14) 0.0353(7) Uani 1 1 d . . . . .
O00K O 0.66666(16) 0.59529(13) 0.71161(14) 0.0379(7) Uani 1 1 d . . . . .
O00L O 0.72050(16) 0.60792(13) 0.51477(15) 0.0392(7) Uani 1 1 d . . . . .
O00M O 0.53246(15) 0.63646(13) 0.70692(14) 0.0355(7) Uani 1 1 d . . . . .
O00N O 0.58815(16) 0.59271(14) 0.43584(15) 0.0392(7) Uani 1 1 d . . . . .
O00O O 0.65415(16) 0.51964(14) 0.52770(15) 0.0384(7) Uani 1 1 d . . . . .
O00P O 0.67547(16) 0.77770(14) 0.60237(16) 0.0419(8) Uani 1 1 d . . . . .
O00Q O 0.81422(15) 0.61021(14) 0.67913(17) 0.0427(8) Uani 1 1 d . . . . .
O00R O 0.77733(15) 0.53048(14) 0.59610(16) 0.0419(8) Uani 1 1 d . . . . .
O00S O 0.69344(14) 0.59822(14) 0.61282(16) 0.0408(8) Uani 1 1 d . . . . .
O00T O 0.70139(17) 0.79215(14) 0.50812(17) 0.0456(9) Uani 1 1 d . . . . .
O00U O 0.75148(15) 0.52452(15) 0.70208(15) 0.0423(8) Uani 1 1 d . . . . .
O00V O 0.46818(18) 0.75814(15) 0.79506(17) 0.0481(9) Uani 1 1 d . . . . .
O00W O 0.58626(17) 0.70598(17) 0.81583(16) 0.0487(9) Uani 1 1 d . . . . .
O00X O 0.62677(18) 0.66160(15) 0.40494(16) 0.0474(9) Uani 1 1 d . . . . .
O00Y O 0.62386(17) 0.40353(15) 0.5639(2) 0.0523(10) Uani 1 1 d . . . . .
O00Z O 0.71541(17) 0.42701(16) 0.61663(18) 0.0491(9) Uani 1 1 d . . . . .
O2 O 0.57181(13) 0.58703(12) 0.54821(13) 0.0305(6) Uani 1 1 d . . . . .
O01C O 0.5737(2) 0.7710(3) 0.8714(2) 0.0861(17) Uani 1 1 d . . . . .
O3 O 0.75897(14) 0.68780(12) 0.59628(14) 0.0331(7) Uani 1 1 d . . . . .
O4 O 0.60926(14) 0.66952(12) 0.62875(13) 0.0318(6) Uani 1 1 d . . . . .
O5 O 0.53216(14) 0.57398(13) 0.64352(14) 0.0333(7) Uani 1 1 d . . . . .
O6 O 0.9156(2) 0.5735(3) 0.6317(3) 0.104(2) Uani 1 1 d . . . . .
O7 O 0.8336(2) 0.4086(2) 0.6658(3) 0.0814(16) Uani 1 1 d . . . . .
O8 O 1.0005(9) 0.4136(9) 0.6804(9) 0.073(5) Uiso 0.25 1 d . . P . .
O10 O 0.9649(8) 0.4560(10) 0.6879(12) 0.073(8) Uani 0.2 1 d . . P . .
O010 O 0.6605(2) 0.79322(18) 0.68058(19) 0.0574(11) Uani 1 1 d . . . . .
O011 O 0.84667(17) 0.62638(15) 0.5715(2) 0.0522(10) Uani 1 1 d . . . . .
O012 O 0.80000(18) 0.60550(17) 0.79304(19) 0.0543(10) Uani 1 1 d . . . . .
O013 O 0.7478(2) 0.66083(19) 0.82344(18) 0.0587(11) Uani 1 1 d . . . . .
C1 C 0.8991(3) 0.6100(4) 0.5946(4) 0.075(2) Uani 1 1 d . . . . .
C2 C 0.6886(11) 0.7472(10) 0.9503(10) 0.052(5) Uiso 0.25 1 d . . P . .
H2A H 0.662646 0.756997 0.966755 0.062 Uiso 0.25 1 calc R U P . .
H2B H 0.728315 0.745562 0.972426 0.062 Uiso 0.25 1 calc R U P . .
C01A C 0.6666(2) 0.8095(2) 0.6381(2) 0.0428(11) Uani 1 1 d . . . . .
C01B C 0.8054(2) 0.72281(19) 0.6301(2) 0.0376(10) Uani 1 1 d . . . . .
H01A H 0.791158 0.760075 0.625084 0.045 Uiso 1 1 calc R U . . .
H01B H 0.836289 0.720757 0.616091 0.045 Uiso 1 1 calc R U . . .
C01D C 0.5900(3) 0.6260(2) 0.3970(2) 0.0450(12) Uani 1 1 d . . . . .
C01E C 0.6284(2) 0.4796(2) 0.6796(2) 0.0408(11) Uani 1 1 d . . . . .
H01C H 0.635509 0.441991 0.672356 0.049 Uiso 1 1 calc R U . . .
H01D H 0.590407 0.481243 0.681619 0.049 Uiso 1 1 calc R U . . .
C01F C 0.4762(2) 0.7130(2) 0.5001(2) 0.0454(12) Uani 1 1 d . . . . .
H01F H 0.447396 0.695422 0.511963 0.054 Uiso 1 1 calc R U . . .
C01H C 0.6631(3) 0.5556(2) 0.7512(2) 0.0450(12) Uani 1 1 d . . . . .
H01E H 0.624496 0.557160 0.751991 0.054 Uiso 1 1 calc R U . . .
H01G H 0.690954 0.564902 0.788911 0.054 Uiso 1 1 calc R U . . .
C01I C 0.6746(3) 0.4935(2) 0.4888(2) 0.0463(12) Uani 1 1 d . . . . .
H01H H 0.646241 0.499522 0.450485 0.056 Uiso 1 1 calc R U . . .
H01I H 0.676393 0.454542 0.495884 0.056 Uiso 1 1 calc R U . . .
C01J C 0.7828(3) 0.5013(2) 0.5493(3) 0.0478(12) Uani 1 1 d . . . . .
C01K C 0.8308(2) 0.7098(2) 0.6934(2) 0.0397(10) Uani 1 1 d . . . . .
C01L C 0.6748(3) 0.4970(2) 0.7374(2) 0.0436(11) Uani 1 1 d . . . . .
C01M C 0.8561(2) 0.6525(2) 0.7051(3) 0.0476(13) Uani 1 1 d . . . . .
H01J H 0.887224 0.649775 0.691353 0.057 Uiso 1 1 calc R U . . .
H01K H 0.873037 0.646673 0.745895 0.057 Uiso 1 1 calc R U . . .
C01N C 0.7365(3) 0.4908(2) 0.7406(2) 0.0500(13) Uani 1 1 d . . . . .
H01L H 0.763248 0.498960 0.779135 0.060 Uiso 1 1 calc R U . . .
H01M H 0.742483 0.452928 0.733151 0.060 Uiso 1 1 calc R U . . .
C01O C 0.7334(3) 0.5726(2) 0.4765(2) 0.0448(12) Uani 1 1 d . . . . .
H01N H 0.770974 0.582674 0.476358 0.054 Uiso 1 1 calc R U . . .
H01O H 0.704394 0.578109 0.438380 0.054 Uiso 1 1 calc R U . . .
C01P C 0.7347(2) 0.5125(2) 0.4917(2) 0.0432(11) Uani 1 1 d . . . . .
C01R C 0.6751(3) 0.3920(2) 0.5917(3) 0.0496(13) Uani 1 1 d . . . . .
C01S C 0.7925(3) 0.6364(3) 0.8302(3) 0.0524(14) Uani 1 1 d . . . . .
C01T C 0.6683(3) 0.4604(3) 0.7843(2) 0.0574(16) Uani 1 1 d . . . . .
H01P H 0.697119 0.472245 0.820593 0.069 Uiso 1 1 calc R U . . .
H01Q H 0.630324 0.467675 0.784958 0.069 Uiso 1 1 calc R U . . .
C01U C 0.7468(3) 0.4783(2) 0.4460(3) 0.0581(16) Uani 1 1 d . . . . .
H01U H 0.713039 0.485611 0.410699 0.070 Uiso 1 1 calc R U . . .
C01V C 0.8814(2) 0.7506(3) 0.7234(3) 0.0583(16) Uani 1 1 d . . . . .
H01V H 0.866700 0.787871 0.713379 0.070 Uiso 1 1 calc R U . . .
C01W C 0.4477(3) 0.5809(3) 0.6632(3) 0.073(2) Uani 1 1 d . . . . .
H01R H 0.436629 0.593580 0.693633 0.087 Uiso 1 1 calc R U . . .
H01S H 0.444355 0.541511 0.660778 0.087 Uiso 1 1 calc R U . . .
C01X C 0.6049(3) 0.7378(3) 0.8580(3) 0.0607(16) Uani 1 1 d . . . . .
C01Y C 0.8454(3) 0.6426(4) 0.8854(3) 0.079(2) Uani 1 1 d . . . . .
H01T H 0.874208 0.664401 0.878088 0.094 Uiso 1 1 calc R U . . .
H01W H 0.862179 0.606794 0.897518 0.094 Uiso 1 1 calc R U . . .
C3 C 0.4733(7) 0.7715(7) 0.5097(8) 0.063(4) Uani 0.4 1 d . . P . .
H3A H 0.458635 0.795203 0.478974 0.076 Uiso 0.4 1 calc R U P . .
H3B H 0.486243 0.785028 0.546654 0.076 Uiso 0.4 1 calc R U P . .
C02A C 0.7979(4) 0.4921(4) 0.4315(4) 0.070(2) Uani 0.8 1 d . . P . .
H02A H 0.795193 0.472484 0.398033 0.106 Uiso 0.8 1 calc R U P . .
H02B H 0.833261 0.482092 0.462647 0.106 Uiso 0.8 1 calc R U P . .
H02C H 0.798161 0.530582 0.424681 0.106 Uiso 0.8 1 calc R U P . .
C02B C 0.4506(5) 0.7132(5) 0.4350(5) 0.066(3) Uani 0.6 1 d . . P . .
H02D H 0.432911 0.678559 0.421126 0.100 Uiso 0.6 1 calc R U P . .
H02E H 0.481184 0.719800 0.421661 0.100 Uiso 0.6 1 calc R U P . .
H02F H 0.421862 0.741503 0.421242 0.100 Uiso 0.6 1 calc R U P . .
C4 C 0.6571(17) 0.9049(16) 0.6598(17) 0.042(8) Uiso 0.135 1 d . . P . .
H4A H 0.630717 0.933570 0.638728 0.050 Uiso 0.135 1 calc R U P . .
H4AB H 0.694454 0.921248 0.682078 0.050 Uiso 0.135 1 calc R U P . .
C5 C 0.9462(6) 0.6401(6) 0.5785(6) 0.147(5) Uiso 1 1 d . . . . .
H5A H 0.959299 0.614553 0.557013 0.176 Uiso 1 1 calc R U . . .
H5AB H 0.926615 0.669580 0.552879 0.176 Uiso 1 1 calc R U . . .
C6 C 0.9125(6) 0.7483(7) 0.7798(6) 0.052(3) Uani 0.4 1 d . . P . .
H6A H 0.952827 0.744816 0.793740 0.063 Uiso 0.4 1 calc R U P . .
H6B H 0.893737 0.750292 0.804879 0.063 Uiso 0.4 1 calc R U P . .
C7 C 0.9362(5) 0.7456(6) 0.7159(6) 0.076(4) Uani 0.6 1 d . . P . .
H7A H 0.960869 0.776040 0.733506 0.113 Uiso 0.6 1 calc R U P . .
H7B H 0.928659 0.745060 0.676015 0.113 Uiso 0.6 1 calc R U P . .
H7C H 0.955300 0.712332 0.733150 0.113 Uiso 0.6 1 calc R U P . .
C8 C 0.4829(11) 0.6402(10) 0.3395(10) 0.046(5) Uiso 0.225 1 d . . P . .
H8A H 0.452767 0.637188 0.302129 0.068 Uiso 0.225 1 calc R U P . .
H8B H 0.487078 0.677627 0.351381 0.068 Uiso 0.225 1 calc R U P . .
H8C H 0.472778 0.618566 0.365664 0.068 Uiso 0.225 1 calc R U P . .
C9 C 0.4064(9) 0.6103(12) 0.6009(11) 0.056(7) Uani 0.225 1 d . . P . .
H9A H 0.365949 0.604363 0.593341 0.084 Uiso 0.225 1 calc R U P . .
H9B H 0.415444 0.594507 0.570929 0.084 Uiso 0.225 1 calc R U P . .
H9C H 0.414110 0.648765 0.602901 0.084 Uiso 0.225 1 calc R U P . .
C10 C 0.994(2) 0.661(2) 0.619(2) 0.055(12) Uiso 0.115 1 d . . P . .
H10A H 1.019730 0.674269 0.602517 0.083 Uiso 0.115 1 calc R U P . .
H10B H 1.012792 0.633488 0.646770 0.083 Uiso 0.115 1 calc R U P . .
H10C H 0.982579 0.690790 0.637413 0.083 Uiso 0.115 1 calc R U P . .
C11 C 0.746(2) 0.4152(19) 0.453(2) 0.091(13) Uiso 0.2 1 d . . P . .
H11A H 0.753506 0.397720 0.422950 0.137 Uiso 0.2 1 calc R U P . .
H11B H 0.708120 0.404139 0.451157 0.137 Uiso 0.2 1 calc R U P . .
H11C H 0.774978 0.404755 0.489018 0.137 Uiso 0.2 1 calc R U P . .
C014 C 0.52237(19) 0.62098(18) 0.52108(19) 0.0321(9) Uani 1 1 d . . . . .
H01X H 0.492519 0.611184 0.534911 0.039 Uiso 1 1 calc R U . . .
H01Y H 0.506981 0.613713 0.480530 0.039 Uiso 1 1 calc R U . . .
C015 C 0.5086(2) 0.59907(18) 0.6727(2) 0.0332(9) Uani 1 1 d . . . . .
C016 C 0.5776(2) 0.70166(18) 0.5049(2) 0.0354(9) Uani 1 1 d . . . . .
H01Z H 0.560842 0.694237 0.464335 0.042 Uiso 1 1 calc R U . . .
H010 H 0.582271 0.740863 0.509645 0.042 Uiso 1 1 calc R U . . .
C017 C 0.5348(2) 0.68261(18) 0.5306(2) 0.0333(9) Uani 1 1 d . . . . .
C018 C 0.5563(2) 0.69646(18) 0.5944(2) 0.0352(9) Uani 1 1 d . . . . .
H011 H 0.562121 0.735559 0.599123 0.042 Uiso 1 1 calc R U . . .
H012 H 0.526259 0.686518 0.607976 0.042 Uiso 1 1 calc R U . . .
C019 C 0.7852(2) 0.7179(2) 0.7199(2) 0.0404(11) Uani 1 1 d . . . . .
H013 H 0.804094 0.712185 0.760677 0.049 Uiso 1 1 calc R U . . .
H014 H 0.771702 0.755355 0.713845 0.049 Uiso 1 1 calc R U . . .
C021 C 0.6741(4) 0.3999(3) 0.7807(4) 0.081(2) Uani 1 1 d . . . . .
H02G H 0.673054 0.383117 0.814268 0.121 Uiso 1 1 calc R U . . .
H02H H 0.710454 0.391542 0.777749 0.121 Uiso 1 1 calc R U . . .
H02I H 0.642566 0.386245 0.747807 0.121 Uiso 1 1 calc R U . . .
C022 C 0.6960(4) 0.3324(3) 0.5985(3) 0.073(2) Uani 1 1 d . . . . .
H02J H 0.665634 0.309530 0.572224 0.088 Uiso 1 1 calc R U . . .
H02K H 0.730055 0.329465 0.589094 0.088 Uiso 1 1 calc R U . . .
C024 C 0.5437(4) 0.6185(4) 0.3384(4) 0.087(2) Uiso 1 1 d . . . . .
H02L H 0.540380 0.580258 0.327751 0.104 Uiso 1 1 calc R U . . .
H02M H 0.553481 0.639018 0.310829 0.104 Uiso 1 1 calc R U . . .
C026 C 0.7108(4) 0.3128(4) 0.6581(4) 0.045(2) Uiso 0.575 1 d . . P . .
H02N H 0.728991 0.277573 0.662775 0.068 Uiso 0.575 1 calc R U P . .
H02O H 0.675882 0.310075 0.665280 0.068 Uiso 0.575 1 calc R U P . .
H02P H 0.737086 0.338078 0.684348 0.068 Uiso 0.575 1 calc R U P . .
C027 C 0.6633(5) 0.8689(3) 0.6240(4) 0.097(3) Uani 1 1 d . . . . .
H02Q H 0.698436 0.878312 0.618355 0.116 Uiso 1 1 calc R U . . .
H02R H 0.630937 0.873818 0.587721 0.116 Uiso 1 1 calc R U . . .
C028 C 0.6691(4) 0.7356(4) 0.8956(4) 0.095(3) Uiso 1 1 d . . . . .
H028 H 0.695576 0.725889 0.879677 0.113 Uiso 1 1 calc R U . . .
C029 C 0.8339(5) 0.6688(5) 0.9344(5) 0.046(3) Uiso 0.45 1 d . . P . .
H02S H 0.870211 0.673992 0.966204 0.069 Uiso 0.45 1 calc R U P . .
H02T H 0.809184 0.645419 0.945322 0.069 Uiso 0.45 1 calc R U P . .
H02U H 0.815220 0.703443 0.922381 0.069 Uiso 0.45 1 calc R U P . .


_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
Mn01 O4 1.937(3) . ?
Mn01 O00H 1.949(3) . ?
Mn01 O00K 1.953(4) . ?
Mn01 O2 1.987(3) . ?
Mn01 O5 2.162(3) . ?
Mn01 O00S 2.273(3) . ?
Mn01 Mn02 3.1679(9) . ?
Mn01 Mn07 3.1798(10) . ?
Mn01 Mn05 3.1901(10) . ?
Mn01 Mn03 3.1978(9) . ?
Mn01 Na09 3.4484(18) . ?
Mn01 K8 3.717(2) . ?
Mn02 O00O 1.941(3) . ?
Mn02 O1 1.962(3) . ?
Mn02 O00N 2.074(4) . ?
Mn02 O00L 2.086(4) . ?
Mn02 O2 2.087(3) . ?
Mn02 O00S 2.180(4) . ?
Mn02 Mn05 3.1501(10) . ?
Mn02 Mn04 3.1545(10) . ?
Mn02 Mn03 3.1829(9) . ?
Mn02 Na0A 3.2413(18) . ?
Mn02 Na09 3.4451(18) . ?
Mn03 O00J 2.047(3) . ?
Mn03 O1 2.081(3) . ?
Mn03 O4 2.093(3) . ?
Mn03 O00P 2.106(4) . ?
Mn03 O3 2.115(3) . ?
Mn03 O00S 2.330(3) . ?
Mn03 Mn07 3.1711(10) . ?
Mn03 Mn04 3.2325(10) . ?
Mn03 Na0A 3.505(2) . ?
Mn03 K7 3.701(4) . ?
Mn04 O00R 1.942(4) . ?
Mn04 O3 1.959(3) . ?
Mn04 O00Q 1.970(4) . ?
Mn04 O00L 1.980(4) . ?
Mn04 O011 2.144(4) . ?
Mn04 O00S 2.257(3) . ?
Mn04 Mn05 3.1603(9) . ?
Mn04 Mn07 3.1973(10) . ?
Mn04 K6 3.425(14) . ?
Mn04 Na0A 3.487(2) . ?
Mn05 O00Z 2.050(4) . ?
Mn05 O00U 2.092(4) . ?
Mn05 O00O 2.111(4) . ?
Mn05 O00R 2.115(4) . ?
Mn05 O00H 2.136(3) . ?
Mn05 O00S 2.179(3) . ?
Mn05 Mn07 3.1652(10) . ?
Mn05 Na09 3.2487(19) . ?
Mn05 K6 3.290(16) . ?
Mn06 O00W 2.163(4) . ?
Mn06 O00W 2.163(4) 2_656 ?
Mn06 O00M 2.190(3) . ?
Mn06 O00M 2.190(3) 2_656 ?
Mn06 O00V 2.208(4) 2_656 ?
Mn06 O00V 2.208(4) . ?
Mn06 K7 3.634(4) 2_656 ?
Mn06 K7 3.634(4) . ?
Mn06 K8 3.754(2) . ?
Mn06 K8 3.754(2) 2_656 ?
Mn07 O00U 1.952(4) . ?
Mn07 O00J 1.960(3) . ?
Mn07 O012 2.059(4) . ?
Mn07 O00K 2.063(4) . ?
Mn07 O00Q 2.070(4) . ?
Mn07 O00S 2.272(4) . ?
Mn07 K6 3.528(15) . ?
Mn07 K8 3.747(2) . ?
K1 K6 0.625(15) . ?
K1 O7 2.646(7) . ?
K1 O00R 2.686(6) . ?
K1 O6 2.698(9) . ?
K1 O10 2.712(18) . ?
K1 K008 2.715(11) . ?
K1 O00Q 2.797(5) . ?
K1 O00U 3.125(5) . ?
K1 C01J 3.438(8) . ?
K2 K4 0.754(12) . ?
K2 O7 2.728(11) . ?
K2 O010 2.743(11) 4_646 ?
K2 O00V 2.756(10) 3_545 ?
K2 O8 3.00(2) 2_756 ?
K2 C4 3.18(4) 4_646 ?
K2 K7 3.545(11) 4_646 ?
K2 K8 3.776(11) 4_646 ?
K2 K3 4.171(14) . ?
K2 K5 4.244(11) . ?
K2 K6 4.344(16) . ?
K3 K9 1.28(2) . ?
K3 O7 2.718(12) . ?
K3 O01C 2.788(11) 4_646 ?
K3 O8 3.00(2) . ?
K3 O10 3.12(2) . ?
K3 K4 4.050(14) . ?
K3 K6 4.402(17) . ?
K3 K5 4.524(11) . ?
K4 O010 2.599(11) 4_646 ?
K4 O00V 2.698(11) 3_545 ?
K4 O7 2.762(11) . ?
K4 K7 2.978(11) 4_646 ?
K4 K8 3.179(11) 4_646 ?
K4 C01X 3.447(13) 4_646 ?
K4 K5 4.710(12) . ?
K4 K6 4.729(17) . ?
K5 K6 0.626(15) . ?
K5 K008 2.275(12) . ?
K5 O00Q 2.746(6) . ?
K5 O7 2.779(8) . ?
K5 O10 2.934(19) . ?
K5 O00U 2.937(7) . ?
K5 O00R 2.953(7) . ?
K5 O6 3.013(10) . ?
K5 C01M 3.461(7) . ?
K6 O00R 2.407(16) . ?
K6 O00U 2.513(16) . ?
K6 O7 2.533(15) . ?
K6 O00Q 2.583(14) . ?
K6 K008 2.674(19) . ?
K6 O6 3.130(17) . ?
K6 O10 3.26(2) . ?
K6 C01J 3.328(17) . ?
K7 O4 2.706(5) . ?
K7 O010 2.741(6) . ?
K7 O00V 2.802(6) 2_656 ?
K7 O00W 2.820(5) . ?
K7 O00K 2.917(5) . ?
K7 O013 2.953(6) . ?
K7 O00J 2.983(5) . ?
K7 O00M 3.003(5) . ?
K7 C018 3.418(6) . ?
K008 O012 2.780(11) . ?
K008 O00U 3.421(11) . ?
K8 O013 2.672(5) . ?
K8 O00K 2.730(4) . ?
K8 O4 2.806(4) . ?
K8 O00W 2.822(4) . ?
K8 O00J 2.886(4) . ?
K8 O010 2.943(5) . ?
K8 O00M 3.052(4) . ?
K8 O00V 3.063(5) 2_656 ?
K8 C01H 3.491(6) . ?
K9 O8 2.71(3) . ?
K9 O10 2.84(3) . ?
Na0A O00X 2.350(4) . ?
Na0A O00T 2.350(4) . ?
Na0A O00L 2.357(4) . ?
Na0A O00T 2.369(4) 7_666 ?
Na0A O1 2.420(3) . ?
Na0A O3 2.655(4) . ?
Na0A Na0A 3.344(4) 7_666 ?
Na09 O00Y 2.319(4) . ?
Na09 O00I 2.382(4) . ?
Na09 O00I 2.389(4) 5_666 ?
Na09 O00H 2.396(4) . ?
Na09 O00O 2.414(4) . ?
Na09 O2 2.566(3) . ?
Na09 Na09 3.339(4) 5_666 ?
O1 C016 1.424(6) . ?
O00H C01E 1.436(5) . ?
O00J C019 1.423(5) . ?
O00K C01H 1.432(6) . ?
O00L C01O 1.432(6) . ?
O00M C015 1.246(5) . ?
O00N C01D 1.299(6) . ?
O00O C01I 1.431(6) . ?
O00P C01A 1.282(6) . ?
O00Q C01M 1.438(6) . ?
O00R C01J 1.443(6) . ?
O00U C01N 1.441(6) . ?
O00W C01X 1.261(7) . ?
O00X C01D 1.224(6) . ?
O00Y C01R 1.229(7) . ?
O00Z C01R 1.285(7) . ?
O2 C014 1.423(5) . ?
O01C C01X 1.263(8) . ?
O3 C01B 1.429(5) . ?
O4 C018 1.431(6) . ?
O5 C015 1.272(5) . ?
O6 C1 1.250(11) . ?
O8 O10 1.43(3) . ?
O010 C01A 1.220(7) . ?
O011 C1 1.272(9) . ?
O012 C01S 1.283(8) . ?
O013 C01S 1.217(8) . ?
C1 C5 1.570(16) . ?
C2 C028 1.32(2) . ?
C01A C027 1.493(8) . ?
C01B C01K 1.521(7) . ?
C01D C024 1.504(10) . ?
C01E C01L 1.539(7) . ?
C01F C3 1.460(19) . ?
C01F C02B 1.532(13) . ?
C01F C017 1.553(7) . ?
C01H C01L 1.533(8) . ?
C01I C01P 1.542(8) . ?
C01J C01P 1.519(8) . ?
C01K C01M 1.521(7) . ?
C01K C019 1.547(7) . ?
C01K C01V 1.558(7) . ?
C01L C01N 1.517(8) . ?
C01L C01T 1.555(7) . ?
C01O C01P 1.522(7) . ?
C01P C01U 1.560(7) . ?
C01R C022 1.539(8) . ?
C01S C01Y 1.517(9) . ?
C01T C021 1.496(10) . ?
C01U C02A 1.497(10) . ?
C01U C11 1.56(5) . ?
C01V C6 1.344(16) . ?
C01V C7 1.457(13) . ?
C01W C015 1.509(7) . ?
C01W C9 1.68(3) . ?
C01X C028 1.514(12) . ?
C01Y C029 1.527(15) . ?
C4 C027 1.32(4) . ?
C5 C10 1.34(5) . ?
C6 C7 1.94(2) . ?
C8 C024 1.62(3) . ?
C014 C017 1.542(6) . ?
C016 C017 1.529(6) . ?
C017 C018 1.542(7) . ?
C022 C026 1.499(12) . ?

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
O4 Mn01 O00H 169.76(14) . . ?
O4 Mn01 O00K 89.31(13) . . ?
O00H Mn01 O00K 89.77(14) . . ?
O4 Mn01 O2 89.96(13) . . ?
O00H Mn01 O2 88.82(13) . . ?
O00K Mn01 O2 167.98(14) . . ?
O4 Mn01 O5 100.03(13) . . ?
O00H Mn01 O5 90.17(13) . . ?
O00K Mn01 O5 100.28(14) . . ?
O2 Mn01 O5 91.66(13) . . ?
O4 Mn01 O00S 85.89(13) . . ?
O00H Mn01 O00S 83.86(13) . . ?
O00K Mn01 O00S 84.45(14) . . ?
O2 Mn01 O00S 83.53(13) . . ?
O5 Mn01 O00S 172.40(12) . . ?
O4 Mn01 Mn02 85.43(9) . . ?
O00H Mn01 Mn02 87.09(9) . . ?
O00K Mn01 Mn02 127.89(11) . . ?
O2 Mn01 Mn02 40.11(9) . . ?
O5 Mn01 Mn02 131.70(9) . . ?
O00S Mn01 Mn02 43.49(10) . . ?
O4 Mn01 Mn07 86.54(10) . . ?
O00H Mn01 Mn07 86.35(10) . . ?
O00K Mn01 Mn07 38.87(10) . . ?
O2 Mn01 Mn07 129.11(9) . . ?
O5 Mn01 Mn07 138.91(9) . . ?
O00S Mn01 Mn07 45.58(10) . . ?
Mn02 Mn01 Mn07 89.03(2) . . ?
O4 Mn01 Mn05 128.97(10) . . ?
O00H Mn01 Mn05 40.79(10) . . ?
O00K Mn01 Mn05 85.99(11) . . ?
O2 Mn01 Mn05 85.15(9) . . ?
O5 Mn01 Mn05 130.82(9) . . ?
O00S Mn01 Mn05 43.07(9) . . ?
Mn02 Mn01 Mn05 59.40(2) . . ?
Mn07 Mn01 Mn05 59.59(2) . . ?
O4 Mn01 Mn03 39.21(10) . . ?
O00H Mn01 Mn03 130.56(10) . . ?
O00K Mn01 Mn03 84.52(10) . . ?
O2 Mn01 Mn03 87.33(9) . . ?
O5 Mn01 Mn03 139.19(9) . . ?
O00S Mn01 Mn03 46.73(9) . . ?
Mn02 Mn01 Mn03 60.00(2) . . ?
Mn07 Mn01 Mn03 59.63(2) . . ?
Mn05 Mn01 Mn03 89.78(2) . . ?
O4 Mn01 Na09 137.46(10) . . ?
O00H Mn01 Na09 42.26(10) . . ?
O00K Mn01 Na09 132.03(11) . . ?
O2 Mn01 Na09 47.50(9) . . ?
O5 Mn01 Na09 83.93(9) . . ?
O00S Mn01 Na09 88.48(9) . . ?
Mn02 Mn01 Na09 62.59(3) . . ?
Mn07 Mn01 Na09 117.94(4) . . ?
Mn05 Mn01 Na09 58.44(3) . . ?
Mn03 Mn01 Na09 122.53(4) . . ?
O4 Mn01 K8 47.68(10) . . ?
O00H Mn01 K8 134.22(10) . . ?
O00K Mn01 K8 45.50(11) . . ?
O2 Mn01 K8 136.96(10) . . ?
O5 Mn01 K8 89.40(9) . . ?
O00S Mn01 K8 98.14(10) . . ?
Mn02 Mn01 K8 125.09(4) . . ?
Mn07 Mn01 K8 65.27(4) . . ?
Mn05 Mn01 K8 124.71(4) . . ?
Mn03 Mn01 K8 65.17(4) . . ?
Na09 Mn01 K8 172.28(5) . . ?
O00O Mn02 O1 171.11(15) . . ?
O00O Mn02 O00N 92.41(14) . . ?
O1 Mn02 O00N 96.46(14) . . ?
O00O Mn02 O00L 88.83(14) . . ?
O1 Mn02 O00L 90.45(13) . . ?
O00N Mn02 O00L 98.34(14) . . ?
O00O Mn02 O2 89.50(13) . . ?
O1 Mn02 O2 89.24(12) . . ?
O00N Mn02 O2 94.41(13) . . ?
O00L Mn02 O2 167.19(14) . . ?
O00O Mn02 O00S 84.66(14) . . ?
O1 Mn02 O00S 86.46(13) . . ?
O00N Mn02 O00S 176.46(13) . . ?
O00L Mn02 O00S 83.60(13) . . ?
O2 Mn02 O00S 83.60(12) . . ?
O00O Mn02 Mn05 40.95(11) . . ?
O1 Mn02 Mn05 130.16(10) . . ?
O00N Mn02 Mn05 133.28(10) . . ?
O00L Mn02 Mn05 85.79(10) . . ?
O2 Mn02 Mn05 84.64(9) . . ?
O00S Mn02 Mn05 43.72(9) . . ?
O00O Mn02 Mn04 86.05(11) . . ?
O1 Mn02 Mn04 87.94(10) . . ?
O00N Mn02 Mn04 136.21(10) . . ?
O00L Mn02 Mn04 37.92(10) . . ?
O2 Mn02 Mn04 129.29(9) . . ?
O00S Mn02 Mn04 45.69(8) . . ?
Mn05 Mn02 Mn04 60.17(2) . . ?
O00O Mn02 Mn01 88.22(10) . . ?
O1 Mn02 Mn01 85.39(9) . . ?
O00N Mn02 Mn01 132.24(10) . . ?
O00L Mn02 Mn01 129.41(10) . . ?
O2 Mn02 Mn01 37.82(9) . . ?
O00S Mn02 Mn01 45.85(8) . . ?
Mn05 Mn02 Mn01 60.65(2) . . ?
Mn04 Mn02 Mn01 91.51(2) . . ?
O00O Mn02 Mn03 131.70(11) . . ?
O1 Mn02 Mn03 39.42(10) . . ?
O00N Mn02 Mn03 135.87(10) . . ?
O00L Mn02 Mn03 85.55(10) . . ?
O2 Mn02 Mn03 86.09(8) . . ?
O00S Mn02 Mn03 47.05(9) . . ?
Mn05 Mn02 Mn03 90.77(3) . . ?
Mn04 Mn02 Mn03 61.33(2) . . ?
Mn01 Mn02 Mn03 60.47(2) . . ?
O00O Mn02 Na0A 133.88(11) . . ?
O1 Mn02 Na0A 48.06(9) . . ?
O00N Mn02 Na0A 84.92(10) . . ?
O00L Mn02 Na0A 46.53(10) . . ?
O2 Mn02 Na0A 136.62(9) . . ?
O00S Mn02 Na0A 98.54(9) . . ?
Mn05 Mn02 Na0A 126.07(5) . . ?
Mn04 Mn02 Na0A 66.05(4) . . ?
Mn01 Mn02 Na0A 126.39(4) . . ?
Mn03 Mn02 Na0A 66.13(4) . . ?
O00O Mn02 Na09 42.82(10) . . ?
O1 Mn02 Na09 137.07(9) . . ?
O00N Mn02 Na09 86.43(10) . . ?
O00L Mn02 Na09 131.65(10) . . ?
O2 Mn02 Na09 47.89(9) . . ?
O00S Mn02 Na09 90.07(9) . . ?
Mn05 Mn02 Na09 58.82(3) . . ?
Mn04 Mn02 Na09 118.80(4) . . ?
Mn01 Mn02 Na09 62.70(3) . . ?
Mn03 Mn02 Na09 123.11(4) . . ?
Na0A Mn02 Na09 170.58(5) . . ?
O00J Mn03 O1 162.32(13) . . ?
O00J Mn03 O4 91.99(12) . . ?
O1 Mn03 O4 86.36(12) . . ?
O00J Mn03 O00P 104.57(14) . . ?
O1 Mn03 O00P 92.85(13) . . ?
O4 Mn03 O00P 104.88(13) . . ?
O00J Mn03 O3 87.21(13) . . ?
O1 Mn03 O3 88.70(12) . . ?
O4 Mn03 O3 161.07(12) . . ?
O00P Mn03 O3 93.60(12) . . ?
O00J Mn03 O00S 82.35(13) . . ?
O1 Mn03 O00S 80.00(13) . . ?
O4 Mn03 O00S 81.05(11) . . ?
O00P Mn03 O00S 170.51(13) . . ?
O3 Mn03 O00S 80.10(11) . . ?
O00J Mn03 Mn07 36.73(9) . . ?
O1 Mn03 Mn07 125.67(9) . . ?
O4 Mn03 Mn07 84.32(9) . . ?
O00P Mn03 Mn07 141.19(11) . . ?
O3 Mn03 Mn07 83.78(9) . . ?
O00S Mn03 Mn07 45.68(9) . . ?
O00J Mn03 Mn02 125.55(10) . . ?
O1 Mn03 Mn02 36.78(8) . . ?
O4 Mn03 Mn02 82.67(8) . . ?
O00P Mn03 Mn02 129.26(11) . . ?
O3 Mn03 Mn02 82.45(9) . . ?
O00S Mn03 Mn02 43.24(9) . . ?
Mn07 Mn03 Mn02 88.92(3) . . ?
O00J Mn03 Mn01 85.58(9) . . ?
O1 Mn03 Mn01 82.79(8) . . ?
O4 Mn03 Mn01 35.82(8) . . ?
O00P Mn03 Mn01 140.48(10) . . ?
O3 Mn03 Mn01 125.37(9) . . ?
O00S Mn03 Mn01 45.27(8) . . ?
Mn07 Mn03 Mn01 59.90(2) . . ?
Mn02 Mn03 Mn01 59.53(2) . . ?
O00J Mn03 Mn04 82.70(10) . . ?
O1 Mn03 Mn04 83.93(9) . . ?
O4 Mn03 Mn04 125.33(9) . . ?
O00P Mn03 Mn04 129.20(10) . . ?
O3 Mn03 Mn04 35.83(8) . . ?
O00S Mn03 Mn04 44.29(8) . . ?
Mn07 Mn03 Mn04 59.90(2) . . ?
Mn02 Mn03 Mn04 58.90(2) . . ?
Mn01 Mn03 Mn04 89.55(2) . . ?
O00J Mn03 Na0A 136.31(10) . . ?
O1 Mn03 Na0A 42.46(9) . . ?
O4 Mn03 Na0A 128.81(9) . . ?
O00P Mn03 Na0A 81.76(10) . . ?
O3 Mn03 Na0A 49.09(10) . . ?
O00S Mn03 Na0A 88.75(9) . . ?
Mn07 Mn03 Na0A 121.95(4) . . ?
Mn02 Mn03 Na0A 57.74(3) . . ?
Mn01 Mn03 Na0A 117.10(4) . . ?
Mn04 Mn03 Na0A 62.17(4) . . ?
O00J Mn03 K7 53.62(11) . . ?
O1 Mn03 K7 130.91(10) . . ?
O4 Mn03 K7 46.03(10) . . ?
O00P Mn03 K7 89.72(11) . . ?
O3 Mn03 K7 140.06(11) . . ?
O00S Mn03 K7 99.67(10) . . ?
Mn07 Mn03 K7 69.51(7) . . ?
Mn02 Mn03 K7 124.48(6) . . ?
Mn01 Mn03 K7 65.48(6) . . ?
Mn04 Mn03 K7 129.38(7) . . ?
Na0A Mn03 K7 168.37(7) . . ?
O00R Mn04 O3 169.63(14) . . ?
O00R Mn04 O00Q 89.93(15) . . ?
O3 Mn04 O00Q 90.04(14) . . ?
O00R Mn04 O00L 89.57(15) . . ?
O3 Mn04 O00L 88.33(14) . . ?
O00Q Mn04 O00L 168.05(15) . . ?
O00R Mn04 O011 99.58(15) . . ?
O3 Mn04 O011 90.60(14) . . ?
O00Q Mn04 O011 100.99(17) . . ?
O00L Mn04 O011 90.87(16) . . ?
O00R Mn04 O00S 84.39(14) . . ?
O3 Mn04 O00S 85.30(13) . . ?
O00Q Mn04 O00S 84.01(14) . . ?
O00L Mn04 O00S 84.06(14) . . ?
O011 Mn04 O00S 173.56(16) . . ?
O00R Mn04 Mn02 86.24(11) . . ?
O3 Mn04 Mn02 85.58(10) . . ?
O00Q Mn04 Mn02 127.73(11) . . ?
O00L Mn04 Mn02 40.34(10) . . ?
O011 Mn04 Mn02 131.07(13) . . ?
O00S Mn04 Mn02 43.72(10) . . ?
O00R Mn04 Mn05 40.84(10) . . ?
O3 Mn04 Mn05 128.88(10) . . ?
O00Q Mn04 Mn05 84.57(10) . . ?
O00L Mn04 Mn05 87.25(10) . . ?
O011 Mn04 Mn05 140.35(11) . . ?
O00S Mn04 Mn05 43.59(9) . . ?
Mn02 Mn04 Mn05 59.85(2) . . ?
O00R Mn04 Mn07 87.99(11) . . ?
O3 Mn04 Mn07 85.49(10) . . ?
O00Q Mn04 Mn07 38.78(11) . . ?
O00L Mn04 Mn07 129.27(11) . . ?
O011 Mn04 Mn07 139.40(13) . . ?
O00S Mn04 Mn07 45.28(10) . . ?
Mn02 Mn04 Mn07 88.96(2) . . ?
Mn05 Mn04 Mn07 59.71(2) . . ?
O00R Mn04 Mn03 130.50(11) . . ?
O3 Mn04 Mn03 39.20(9) . . ?
O00Q Mn04 Mn03 85.38(11) . . ?
O00L Mn04 Mn03 85.88(10) . . ?
O011 Mn04 Mn03 129.71(11) . . ?
O00S Mn04 Mn03 46.11(9) . . ?
Mn02 Mn04 Mn03 59.77(2) . . ?
Mn05 Mn04 Mn03 89.68(2) . . ?
Mn07 Mn04 Mn03 59.10(2) . . ?
O00R Mn04 K6 43.1(3) . . ?
O3 Mn04 K6 138.5(3) . . ?
O00Q Mn04 K6 48.5(3) . . ?
O00L Mn04 K6 132.6(3) . . ?
O011 Mn04 K6 94.7(3) . . ?
O00S Mn04 K6 91.7(3) . . ?
Mn02 Mn04 K6 119.5(3) . . ?
Mn05 Mn04 K6 59.8(3) . . ?
Mn07 Mn04 K6 64.3(3) . . ?
Mn03 Mn04 K6 123.4(3) . . ?
O00R Mn04 Na0A 129.88(12) . . ?
O3 Mn04 Na0A 49.10(10) . . ?
O00Q Mn04 Na0A 139.11(11) . . ?
O00L Mn04 Na0A 40.35(10) . . ?
O011 Mn04 Na0A 83.17(12) . . ?
O00S Mn04 Na0A 90.38(10) . . ?
Mn02 Mn04 Na0A 58.17(3) . . ?
Mn05 Mn04 Na0A 117.89(4) . . ?
Mn07 Mn04 Na0A 121.74(4) . . ?
Mn03 Mn04 Na0A 62.75(4) . . ?
K6 Mn04 Na0A 172.3(2) . . ?
O00Z Mn05 O00U 97.86(15) . . ?
O00Z Mn05 O00O 98.55(15) . . ?
O00U Mn05 O00O 163.59(14) . . ?
O00Z Mn05 O00R 96.93(15) . . ?
O00U Mn05 O00R 91.69(14) . . ?
O00O Mn05 O00R 86.44(14) . . ?
O00Z Mn05 O00H 98.61(14) . . ?
O00U Mn05 O00H 87.21(13) . . ?
O00O Mn05 O00H 90.23(13) . . ?
O00R Mn05 O00H 164.42(13) . . ?
O00Z Mn05 O00S 179.11(15) . . ?
O00U Mn05 O00S 82.78(14) . . ?
O00O Mn05 O00S 80.81(14) . . ?
O00R Mn05 O00S 82.43(12) . . ?
O00H Mn05 O00S 82.02(12) . . ?
O00Z Mn05 Mn02 135.62(12) . . ?
O00U Mn05 Mn02 126.52(10) . . ?
O00O Mn05 Mn02 37.08(9) . . ?
O00R Mn05 Mn02 83.63(10) . . ?
O00H Mn05 Mn02 84.55(9) . . ?
O00S Mn05 Mn02 43.75(10) . . ?
O00Z Mn05 Mn04 133.80(12) . . ?
O00U Mn05 Mn04 85.48(10) . . ?
O00O Mn05 Mn04 83.26(9) . . ?
O00R Mn05 Mn04 36.89(9) . . ?
O00H Mn05 Mn04 127.58(9) . . ?
O00S Mn05 Mn04 45.58(8) . . ?
Mn02 Mn05 Mn04 59.99(2) . . ?
O00Z Mn05 Mn07 134.77(12) . . ?
O00U Mn05 Mn07 36.93(10) . . ?
O00O Mn05 Mn07 126.67(9) . . ?
O00R Mn05 Mn07 86.00(10) . . ?
O00H Mn05 Mn07 83.81(9) . . ?
O00S Mn05 Mn07 45.86(10) . . ?
Mn02 Mn05 Mn07 89.61(3) . . ?
Mn04 Mn05 Mn07 60.72(2) . . ?
O00Z Mn05 Mn01 135.21(12) . . ?
O00U Mn05 Mn01 83.45(11) . . ?
O00O Mn05 Mn01 84.85(10) . . ?
O00R Mn05 Mn01 127.85(10) . . ?
O00H Mn05 Mn01 36.60(8) . . ?
O00S Mn05 Mn01 45.42(8) . . ?
Mn02 Mn05 Mn01 59.95(2) . . ?
Mn04 Mn05 Mn01 90.99(2) . . ?
Mn07 Mn05 Mn01 60.04(2) . . ?
O00Z Mn05 Na09 84.57(12) . . ?
O00U Mn05 Na09 134.14(11) . . ?
O00O Mn05 Na09 47.96(10) . . ?
O00R Mn05 Na09 133.70(11) . . ?
O00H Mn05 Na09 47.51(9) . . ?
O00S Mn05 Na09 95.42(10) . . ?
Mn02 Mn05 Na09 65.13(4) . . ?
Mn04 Mn05 Na09 124.90(4) . . ?
Mn07 Mn05 Na09 124.69(4) . . ?
Mn01 Mn05 Na09 64.76(4) . . ?
O00Z Mn05 K6 83.1(3) . . ?
O00U Mn05 K6 49.8(3) . . ?
O00O Mn05 K6 132.8(3) . . ?
O00R Mn05 K6 46.9(3) . . ?
O00H Mn05 K6 136.5(3) . . ?
O00S Mn05 K6 96.8(3) . . ?
Mn02 Mn05 K6 123.9(2) . . ?
Mn04 Mn05 K6 64.1(2) . . ?
Mn07 Mn05 K6 66.2(2) . . ?
Mn01 Mn05 K6 126.2(3) . . ?
Na09 Mn05 K6 167.6(2) . . ?
O00W Mn06 O00W 168.9(2) . 2_656 ?
O00W Mn06 O00M 90.34(14) . . ?
O00W Mn06 O00M 97.22(14) 2_656 . ?
O00W Mn06 O00M 97.22(14) . 2_656 ?
O00W Mn06 O00M 90.34(14) 2_656 2_656 ?
O00M Mn06 O00M 93.81(17) . 2_656 ?
O00W Mn06 O00V 83.67(16) . 2_656 ?
O00W Mn06 O00V 88.89(15) 2_656 2_656 ?
O00M Mn06 O00V 85.44(13) . 2_656 ?
O00M Mn06 O00V 178.85(15) 2_656 2_656 ?
O00W Mn06 O00V 88.89(15) . . ?
O00W Mn06 O00V 83.67(16) 2_656 . ?
O00M Mn06 O00V 178.85(15) . . ?
O00M Mn06 O00V 85.44(13) 2_656 . ?
O00V Mn06 O00V 95.3(2) 2_656 . ?
O00W Mn06 K7 128.41(12) . 2_656 ?
O00W Mn06 K7 50.82(12) 2_656 2_656 ?
O00M Mn06 K7 129.74(11) . 2_656 ?
O00M Mn06 K7 55.63(10) 2_656 2_656 ?
O00V Mn06 K7 124.31(12) 2_656 2_656 ?
O00V Mn06 K7 50.40(13) . 2_656 ?
O00W Mn06 K7 50.82(12) . . ?
O00W Mn06 K7 128.41(12) 2_656 . ?
O00M Mn06 K7 55.63(10) . . ?
O00M Mn06 K7 129.75(11) 2_656 . ?
O00V Mn06 K7 50.40(13) 2_656 . ?
O00V Mn06 K7 124.31(12) . . ?
K7 Mn06 K7 173.72(12) 2_656 . ?
O00W Mn06 K8 48.28(11) . . ?
O00W Mn06 K8 131.75(11) 2_656 . ?
O00M Mn06 K8 54.39(9) . . ?
O00M Mn06 K8 125.47(9) 2_656 . ?
O00V Mn06 K8 54.69(11) 2_656 . ?
O00V Mn06 K8 125.45(12) . . ?
K7 Mn06 K8 175.79(8) 2_656 . ?
K7 Mn06 K8 4.33(7) . . ?
O00W Mn06 K8 131.75(11) . 2_656 ?
O00W Mn06 K8 48.28(11) 2_656 2_656 ?
O00M Mn06 K8 125.47(9) . 2_656 ?
O00M Mn06 K8 54.39(9) 2_656 2_656 ?
O00V Mn06 K8 125.45(12) 2_656 2_656 ?
O00V Mn06 K8 54.69(11) . 2_656 ?
K7 Mn06 K8 4.33(7) 2_656 2_656 ?
K7 Mn06 K8 175.79(8) . 2_656 ?
K8 Mn06 K8 179.83(7) . 2_656 ?
O00U Mn07 O00J 169.34(15) . . ?
O00U Mn07 O012 94.00(16) . . ?
O00J Mn07 O012 96.54(15) . . ?
O00U Mn07 O00K 89.12(14) . . ?
O00J Mn07 O00K 90.54(13) . . ?
O012 Mn07 O00K 100.56(16) . . ?
O00U Mn07 O00Q 88.75(14) . . ?
O00J Mn07 O00Q 88.56(13) . . ?
O012 Mn07 O00Q 95.89(17) . . ?
O00K Mn07 O00Q 163.51(15) . . ?
O00U Mn07 O00S 83.61(14) . . ?
O00J Mn07 O00S 85.79(13) . . ?
O012 Mn07 O00S 176.45(16) . . ?
O00K Mn07 O00S 82.06(12) . . ?
O00Q Mn07 O00S 81.45(13) . . ?
O00U Mn07 Mn05 40.11(11) . . ?
O00J Mn07 Mn05 129.26(10) . . ?
O012 Mn07 Mn05 134.00(12) . . ?
O00K Mn07 Mn05 84.93(9) . . ?
O00Q Mn07 Mn05 82.93(11) . . ?
O00S Mn07 Mn05 43.51(9) . . ?
O00U Mn07 Mn03 130.79(11) . . ?
O00J Mn07 Mn03 38.66(10) . . ?
O012 Mn07 Mn03 135.19(12) . . ?
O00K Mn07 Mn03 83.58(10) . . ?
O00Q Mn07 Mn03 85.47(10) . . ?
O00S Mn07 Mn03 47.20(9) . . ?
Mn05 Mn07 Mn03 90.71(3) . . ?
O00U Mn07 Mn01 85.90(11) . . ?
O00J Mn07 Mn01 87.50(10) . . ?
O012 Mn07 Mn01 136.99(13) . . ?
O00K Mn07 Mn01 36.45(10) . . ?
O00Q Mn07 Mn01 127.07(11) . . ?
O00S Mn07 Mn01 45.62(8) . . ?
Mn05 Mn07 Mn01 60.37(2) . . ?
Mn03 Mn07 Mn01 60.47(2) . . ?
O00U Mn07 Mn04 86.75(11) . . ?
O00J Mn07 Mn04 84.94(10) . . ?
O012 Mn07 Mn04 132.48(13) . . ?
O00K Mn07 Mn04 126.95(10) . . ?
O00Q Mn07 Mn04 36.59(11) . . ?
O00S Mn07 Mn04 44.91(8) . . ?
Mn05 Mn07 Mn04 59.56(2) . . ?
Mn03 Mn07 Mn04 61.00(2) . . ?
Mn01 Mn07 Mn04 90.50(3) . . ?
O00U Mn07 K6 43.8(3) . . ?
O00J Mn07 K6 135.0(3) . . ?
O012 Mn07 K6 87.6(3) . . ?
O00K Mn07 K6 132.9(3) . . ?
O00Q Mn07 K6 46.5(3) . . ?
O00S Mn07 K6 88.8(3) . . ?
Mn05 Mn07 K6 58.6(3) . . ?
Mn03 Mn07 K6 122.0(2) . . ?
Mn01 Mn07 K6 118.9(3) . . ?
Mn04 Mn07 K6 61.0(2) . . ?
O00U Mn07 K8 133.31(11) . . ?
O00J Mn07 K8 49.43(10) . . ?
O012 Mn07 K8 86.22(14) . . ?
O00K Mn07 K8 45.47(10) . . ?
O00Q Mn07 K8 137.76(10) . . ?
O00S Mn07 K8 97.34(9) . . ?
Mn05 Mn07 K8 124.50(4) . . ?
Mn03 Mn07 K8 65.02(4) . . ?
Mn01 Mn07 K8 64.30(4) . . ?
Mn04 Mn07 K8 125.98(4) . . ?
K6 Mn07 K8 172.9(2) . . ?
K6 K1 O7 72.8(13) . . ?
K6 K1 O00R 57.3(15) . . ?
O7 K1 O00R 81.53(18) . . ?
K6 K1 O6 129.1(14) . . ?
O7 K1 O6 126.0(3) . . ?
O00R K1 O6 77.61(18) . . ?
K6 K1 O10 148.9(14) . . ?
O7 K1 O10 76.2(5) . . ?
O00R K1 O10 121.4(6) . . ?
O6 K1 O10 73.5(7) . . ?
K6 K1 K008 79.6(16) . . ?
O7 K1 K008 112.4(3) . . ?
O00R K1 K008 129.1(3) . . ?
O6 K1 K008 119.5(3) . . ?
O10 K1 K008 109.6(6) . . ?
K6 K1 O00Q 63.8(13) . . ?
O7 K1 O00Q 133.0(2) . . ?
O00R K1 O00Q 60.50(13) . . ?
O6 K1 O00Q 74.45(17) . . ?
O10 K1 O00Q 146.3(6) . . ?
K008 K1 O00Q 77.6(3) . . ?
K6 K1 O00U 10.6(14) . . ?
O7 K1 O00U 82.49(18) . . ?
O00R K1 O00U 62.05(13) . . ?
O6 K1 O00U 126.80(18) . . ?
O10 K1 O00U 157.3(6) . . ?
K008 K1 O00U 71.3(3) . . ?
O00Q K1 O00U 56.40(12) . . ?
K6 K1 C01J 74.7(16) . . ?
O7 K1 C01J 70.26(18) . . ?
O00R K1 C01J 23.38(12) . . ?
O6 K1 C01J 71.1(2) . . ?
O10 K1 C01J 98.2(6) . . ?
K008 K1 C01J 152.0(3) . . ?
O00Q K1 C01J 81.19(15) . . ?
O00U K1 C01J 81.76(15) . . ?
K6 K1 Mn04 66.5(14) . . ?
O7 K1 Mn04 112.88(17) . . ?
O00R K1 Mn04 31.59(9) . . ?
O6 K1 Mn04 62.59(14) . . ?
O10 K1 Mn04 131.2(7) . . ?
K008 K1 Mn04 109.8(2) . . ?
O00Q K1 Mn04 32.58(9) . . ?
O00U K1 Mn04 64.97(9) . . ?
C01J K1 Mn04 49.18(10) . . ?
K6 K1 Mn05 26.0(15) . . ?
O7 K1 Mn05 70.46(15) . . ?
O00R K1 Mn05 32.03(9) . . ?
O6 K1 Mn05 108.38(17) . . ?
O10 K1 Mn05 139.4(5) . . ?
K008 K1 Mn05 104.3(3) . . ?
O00Q K1 Mn05 62.61(10) . . ?
O00U K1 Mn05 32.98(8) . . ?
C01J K1 Mn05 48.98(11) . . ?
Mn04 K1 Mn05 49.98(5) . . ?
K6 K1 Mn07 37.7(13) . . ?
O7 K1 Mn07 110.52(18) . . ?
O00R K1 Mn07 63.27(11) . . ?
O6 K1 Mn07 103.30(16) . . ?
O10 K1 Mn07 172.8(5) . . ?
K008 K1 Mn07 66.0(2) . . ?
O00Q K1 Mn07 29.14(9) . . ?
O00U K1 Mn07 28.54(7) . . ?
C01J K1 Mn07 86.62(12) . . ?
Mn04 K1 Mn07 49.26(5) . . ?
Mn05 K1 Mn07 47.56(5) . . ?
K4 K2 O7 84.7(11) . . ?
K4 K2 O010 71.1(11) . 4_646 ?
O7 K2 O010 122.2(4) . 4_646 ?
K4 K2 O00V 77.7(11) . 3_545 ?
O7 K2 O00V 143.5(4) . 3_545 ?
O010 K2 O00V 81.9(3) 4_646 3_545 ?
K4 K2 O8 158.4(13) . 2_756 ?
O7 K2 O8 102.2(5) . 2_756 ?
O010 K2 O8 119.5(5) 4_646 2_756 ?
O00V K2 O8 85.0(5) 3_545 2_756 ?
K4 K2 C4 115.9(14) . 4_646 ?
O7 K2 C4 95.1(8) . 4_646 ?
O010 K2 C4 55.5(7) 4_646 4_646 ?
O00V K2 C4 121.4(8) 3_545 4_646 ?
O8 K2 C4 84.2(9) 2_756 4_646 ?
K4 K2 K7 37.0(10) . 4_646 ?
O7 K2 K7 121.5(4) . 4_646 ?
O010 K2 K7 49.7(2) 4_646 4_646 ?
O00V K2 K7 51.0(2) 3_545 4_646 ?
O8 K2 K7 133.7(5) 2_756 4_646 ?
C4 K2 K7 105.2(7) 4_646 4_646 ?
K4 K2 K8 34.0(10) . 4_646 ?
O7 K2 K8 118.4(4) . 4_646 ?
O010 K2 K8 50.70(19) 4_646 4_646 ?
O00V K2 K8 53.2(2) 3_545 4_646 ?
O8 K2 K8 136.5(5) 2_756 4_646 ?
C4 K2 K8 106.0(7) 4_646 4_646 ?
K7 K2 K8 3.08(8) 4_646 4_646 ?
K4 K2 K3 75.6(11) . . ?
O7 K2 K3 39.9(2) . . ?
O010 K2 K3 144.1(4) 4_646 . ?
O00V K2 K3 104.1(3) 3_545 . ?
O8 K2 K3 96.4(5) 2_756 . ?
C4 K2 K3 134.3(8) 4_646 . ?
K7 K2 K3 106.8(3) 4_646 . ?
K8 K2 K3 104.5(3) 4_646 . ?
K4 K2 K5 124.4(12) . . ?
O7 K2 K5 40.0(2) . . ?
O010 K2 K5 125.7(3) 4_646 . ?
O00V K2 K5 147.4(4) 3_545 . ?
O8 K2 K5 66.9(5) 2_756 . ?
C4 K2 K5 73.6(7) 4_646 . ?
K7 K2 K5 159.5(3) 4_646 . ?
K8 K2 K5 156.6(3) 4_646 . ?
K3 K2 K5 65.0(2) . . ?
K4 K2 K1 120.4(12) . . ?
O7 K2 K1 35.75(19) . . ?
O010 K2 K1 130.2(3) 4_646 . ?
O00V K2 K1 145.5(3) 3_545 . ?
O8 K2 K1 68.9(5) 2_756 . ?
C4 K2 K1 79.2(7) 4_646 . ?
K7 K2 K1 156.9(3) 4_646 . ?
K8 K2 K1 153.9(3) 4_646 . ?
K3 K2 K1 59.10(19) . . ?
K5 K2 K1 5.95(8) . . ?
K4 K2 K6 116.5(12) . . ?
O7 K2 K6 32.9(3) . . ?
O010 K2 K6 122.8(4) 4_646 . ?
O00V K2 K6 153.8(4) 3_545 . ?
O8 K2 K6 75.1(5) 2_756 . ?
C4 K2 K6 74.0(7) 4_646 . ?
K7 K2 K6 151.2(4) 4_646 . ?
K8 K2 K6 148.3(4) 4_646 . ?
K3 K2 K6 62.2(3) . . ?
K5 K2 K6 8.3(2) . . ?
K1 K2 K6 8.3(2) . . ?
K9 K3 O7 119.2(11) . . ?
K9 K3 O01C 124.2(12) . 4_646 ?
O7 K3 O01C 105.9(4) . 4_646 ?
K9 K3 O8 64.8(12) . . ?
O7 K3 O8 89.6(5) . . ?
O01C K3 O8 85.7(5) 4_646 . ?
K9 K3 O10 65.6(12) . . ?
O7 K3 O10 68.6(5) . . ?
O01C K3 O10 107.2(6) 4_646 . ?
O8 K3 O10 26.9(5) . . ?
K9 K3 K4 141.0(12) . . ?
O7 K3 K4 42.8(2) . . ?
O01C K3 K4 63.9(3) 4_646 . ?
O8 K3 K4 79.2(5) . . ?
O10 K3 K4 75.6(6) . . ?
K9 K3 K2 130.7(11) . . ?
O7 K3 K2 40.1(2) . . ?
O01C K3 K2 69.7(3) 4_646 . ?
O8 K3 K2 70.4(5) . . ?
O10 K3 K2 65.2(6) . . ?
K4 K3 K2 10.39(17) . . ?
K9 K3 K1 81.6(11) . . ?
O7 K3 K1 37.98(18) . . ?
O01C K3 K1 130.2(3) 4_646 . ?
O8 K3 K1 66.9(5) . . ?
O10 K3 K1 40.3(3) . . ?
K4 K3 K1 70.4(2) . . ?
K2 K3 K1 62.3(2) . . ?
K9 K3 K6 87.5(11) . . ?
O7 K3 K6 31.7(3) . . ?
O01C K3 K6 130.3(4) 4_646 . ?
O8 K3 K6 74.2(5) . . ?
O10 K3 K6 47.7(4) . . ?
K4 K3 K6 67.9(3) . . ?
K2 K3 K6 60.8(3) . . ?
K1 K3 K6 7.9(2) . . ?
K9 K3 K5 85.0(11) . . ?
O7 K3 K5 35.05(19) . . ?
O01C K3 K5 126.4(3) 4_646 . ?
O8 K3 K5 66.3(5) . . ?
O10 K3 K5 40.1(3) . . ?
K4 K3 K5 66.4(2) . . ?
K2 K3 K5 58.3(2) . . ?
K1 K3 K5 4.04(9) . . ?
K6 K3 K5 7.9(2) . . ?
K2 K4 O010 92.9(12) . 4_646 ?
K2 K4 O00V 86.4(11) . 3_545 ?
O010 K4 O00V 85.7(3) 4_646 3_545 ?
K2 K4 O7 79.5(11) . . ?
O010 K4 O7 126.6(4) 4_646 . ?
O00V K4 O7 145.0(4) 3_545 . ?
K2 K4 K7 134.2(12) . 4_646 ?
O010 K4 K7 58.4(2) 4_646 4_646 ?
O00V K4 K7 58.9(2) 3_545 4_646 ?
O7 K4 K7 145.8(4) . 4_646 ?
K2 K4 K8 138.4(12) . 4_646 ?
O010 K4 K8 60.3(2) 4_646 4_646 ?
O00V K4 K8 62.2(2) 3_545 4_646 ?
O7 K4 K8 141.6(4) . 4_646 ?
K7 K4 K8 4.23(9) 4_646 4_646 ?
K2 K4 C01X 131.8(12) . 4_646 ?
O010 K4 C01X 126.0(4) 4_646 4_646 ?
O00V K4 C01X 71.6(3) 3_545 4_646 ?
O7 K4 C01X 94.4(3) . 4_646 ?
K7 K4 C01X 68.0(3) 4_646 4_646 ?
K8 K4 C01X 65.8(2) 4_646 4_646 ?
K2 K4 K3 94.0(12) . . ?
O010 K4 K3 164.6(4) 4_646 . ?
O00V K4 K3 108.4(3) 3_545 . ?
O7 K4 K3 41.9(2) . . ?
K7 K4 K3 123.3(4) 4_646 . ?
K8 K4 K3 120.4(3) 4_646 . ?
C01X K4 K3 56.4(2) 4_646 . ?
K2 K4 K5 48.1(11) . . ?
O010 K4 K5 114.6(3) 4_646 . ?
O00V K4 K5 128.5(4) 3_545 . ?
O7 K4 K5 31.9(2) . . ?
K7 K4 K5 170.9(3) 4_646 . ?
K8 K4 K5 168.9(3) 4_646 . ?
C01X K4 K5 117.9(3) 4_646 . ?
K3 K4 K5 61.6(2) . . ?
K2 K4 K6 55.3(11) . . ?
O010 K4 K6 114.5(4) 4_646 . ?
O00V K4 K6 135.8(4) 3_545 . ?
O7 K4 K6 25.5(3) . . ?
K7 K4 K6 165.0(4) 4_646 . ?
K8 K4 K6 162.0(4) 4_646 . ?
C01X K4 K6 115.9(3) 4_646 . ?
K3 K4 K6 59.6(3) . . ?
K5 K4 K6 7.60(18) . . ?
K2 K4 K1 51.7(11) . . ?
O010 K4 K1 119.7(3) 4_646 . ?
O00V K4 K1 128.9(3) 3_545 . ?
O7 K4 K1 27.84(19) . . ?
K7 K4 K1 172.2(3) 4_646 . ?
K8 K4 K1 168.5(3) 4_646 . ?
C01X K4 K1 112.5(3) 4_646 . ?
K3 K4 K1 56.2(2) . . ?
K5 K4 K1 5.45(7) . . ?
K6 K4 K1 7.55(18) . . ?
K6 K5 K008 123.7(18) . . ?
K6 K5 O00Q 68.5(14) . . ?
K008 K5 O00Q 86.4(3) . . ?
K6 K5 O7 60.8(14) . . ?
K008 K5 O7 123.4(4) . . ?
O00Q K5 O7 129.2(3) . . ?
K6 K5 O10 116.6(17) . . ?
K008 K5 O10 116.1(6) . . ?
O00Q K5 O10 136.3(6) . . ?
O7 K5 O10 70.7(5) . . ?
K6 K5 O00U 42.7(16) . . ?
K008 K5 O00U 80.9(3) . . ?
O00Q K5 O00U 59.24(15) . . ?
O7 K5 O00U 83.9(2) . . ?
O10 K5 O00U 154.3(5) . . ?
K6 K5 O00R 26.2(15) . . ?
K008 K5 O00R 137.4(4) . . ?
O00Q K5 O00R 57.89(15) . . ?
O7 K5 O00R 74.75(19) . . ?
O10 K5 O00R 106.2(6) . . ?
O00U K5 O00R 61.67(15) . . ?
K6 K5 O6 95.0(16) . . ?
K008 K5 O6 123.7(4) . . ?
O00Q K5 O6 70.37(18) . . ?
O7 K5 O6 110.5(3) . . ?
O10 K5 O6 66.0(6) . . ?
O00U K5 O6 122.3(2) . . ?
O00R K5 O6 68.88(19) . . ?
K6 K5 C01M 91.6(14) . . ?
K008 K5 C01M 75.3(3) . . ?
O00Q K5 C01M 23.35(12) . . ?
O7 K5 C01M 151.8(2) . . ?
O10 K5 C01M 123.2(6) . . ?
O00U K5 C01M 78.36(17) . . ?
O00R K5 C01M 77.57(17) . . ?
O6 K5 C01M 63.16(19) . . ?
K6 K5 Mn04 49.4(14) . . ?
K008 K5 Mn04 116.0(3) . . ?
O00Q K5 Mn04 29.86(10) . . ?
O7 K5 Mn04 105.0(2) . . ?
O10 K5 Mn04 117.9(6) . . ?
O00U K5 Mn04 64.14(12) . . ?
O00R K5 Mn04 30.24(9) . . ?
O6 K5 Mn04 58.12(14) . . ?
C01M K5 Mn04 47.39(12) . . ?
K6 K5 Mn07 59.1(15) . . ?
K008 K5 Mn07 72.8(3) . . ?
O00Q K5 Mn07 31.89(10) . . ?
O7 K5 Mn07 112.8(2) . . ?
O10 K5 Mn07 167.3(6) . . ?
O00U K5 Mn07 30.27(9) . . ?
O00R K5 Mn07 64.56(12) . . ?
O6 K5 Mn07 101.78(17) . . ?
C01M K5 Mn07 48.26(11) . . ?
Mn04 K5 Mn07 49.71(7) . . ?
K6 K5 Mn05 11.4(16) . . ?
K008 K5 Mn05 112.7(3) . . ?
O00Q K5 Mn05 61.96(13) . . ?
O7 K5 Mn05 68.37(16) . . ?
O10 K5 Mn05 128.0(5) . . ?
O00U K5 Mn05 31.84(10) . . ?
O00R K5 Mn05 32.34(9) . . ?
O6 K5 Mn05 100.45(19) . . ?
C01M K5 Mn05 85.31(14) . . ?
Mn04 K5 Mn05 48.44(7) . . ?
Mn07 K5 Mn05 48.46(7) . . ?
K1 K6 K5 42.4(12) . . ?
K1 K6 O00R 110.1(17) . . ?
K5 K6 O00R 147.2(19) . . ?
K1 K6 O00U 166.8(18) . . ?
K5 K6 O00U 127.5(19) . . ?
O00R K6 O00U 75.7(5) . . ?
K1 K6 O7 93.5(14) . . ?
K5 K6 O7 106.8(15) . . ?
O00R K6 O7 89.6(5) . . ?
O00U K6 O7 98.5(5) . . ?
K1 K6 O00Q 103.7(14) . . ?
K5 K6 O00Q 98.5(15) . . ?
O00R K6 O00Q 67.2(4) . . ?
O00U K6 O00Q 67.0(4) . . ?
O7 K6 O00Q 154.6(7) . . ?
K1 K6 K008 87.2(16) . . ?
K5 K6 K008 45.1(15) . . ?
O00R K6 K008 147.4(7) . . ?
O00U K6 K008 82.5(5) . . ?
O7 K6 K008 117.7(6) . . ?
O00Q K6 K008 82.2(5) . . ?
K1 K6 O6 42.0(12) . . ?
K5 K6 O6 73.6(16) . . ?
O00R K6 O6 73.8(4) . . ?
O00U K6 O6 134.5(5) . . ?
O7 K6 O6 114.1(6) . . ?
O00Q K6 O6 70.5(4) . . ?
K008 K6 O6 107.1(6) . . ?
K1 K6 O10 25.5(12) . . ?
K5 K6 O10 53.5(15) . . ?
O00R K6 O10 111.3(7) . . ?
O00U K6 O10 164.3(7) . . ?
O7 K6 O10 68.3(5) . . ?
O00Q K6 O10 128.4(7) . . ?
K008 K6 O10 96.2(7) . . ?
O6 K6 O10 60.8(6) . . ?
K1 K6 Mn05 149.3(18) . . ?
K5 K6 Mn05 166.5(19) . . ?
O00R K6 Mn05 39.9(3) . . ?
O00U K6 Mn05 39.5(2) . . ?
O7 K6 Mn05 82.1(4) . . ?
O00Q K6 Mn05 73.6(4) . . ?
K008 K6 Mn05 121.9(6) . . ?
O6 K6 Mn05 112.7(5) . . ?
O10 K6 Mn05 140.0(6) . . ?
K1 K6 C01J 94.9(16) . . ?
K5 K6 C01J 137.1(19) . . ?
O00R K6 C01J 22.6(2) . . ?
O00U K6 C01J 93.8(5) . . ?
O7 K6 C01J 73.4(4) . . ?
O00Q K6 C01J 86.5(4) . . ?
K008 K6 C01J 168.7(6) . . ?
O6 K6 C01J 68.1(3) . . ?
O10 K6 C01J 90.3(6) . . ?
Mn05 K6 C01J 54.7(3) . . ?
K1 K6 Mn04 103.9(15) . . ?
K5 K6 Mn04 122.6(15) . . ?
O00R K6 Mn04 33.5(2) . . ?
O00U K6 Mn04 74.1(4) . . ?
O7 K6 Mn04 123.0(6) . . ?
O00Q K6 Mn04 34.8(2) . . ?
K008 K6 Mn04 117.0(5) . . ?
O6 K6 Mn04 61.9(3) . . ?
O10 K6 Mn04 119.7(7) . . ?
Mn05 K6 Mn04 56.1(2) . . ?
C01J K6 Mn04 51.7(2) . . ?
O4 K7 O010 76.07(15) . . ?
O4 K7 O00V 89.92(16) . 2_656 ?
O010 K7 O00V 81.06(16) . 2_656 ?
O4 K7 O00W 134.98(17) . . ?
O010 K7 O00W 127.60(18) . . ?
O00V K7 O00W 62.45(14) 2_656 . ?
O4 K7 O00K 58.05(12) . . ?
O010 K7 O00K 120.35(17) . . ?
O00V K7 O00K 129.76(17) 2_656 . ?
O00W K7 O00K 111.93(16) . . ?
O4 K7 O013 117.03(17) . . ?
O010 K7 O013 112.34(18) . . ?
O00V K7 O013 151.68(18) 2_656 . ?
O00W K7 O013 90.67(16) . . ?
O00K K7 O013 66.37(14) . . ?
O4 K7 K4 120.4(3) . 4_656 ?
O010 K7 K4 53.9(2) . 4_656 ?
O00V K7 K4 55.6(2) 2_656 4_656 ?
O00W K7 K4 74.2(2) . 4_656 ?
O00K K7 K4 173.0(3) . 4_656 ?
O013 K7 K4 111.1(3) . 4_656 ?
O4 K7 O00J 62.90(12) . . ?
O010 K7 O00J 68.53(14) . . ?
O00V K7 O00J 142.78(18) 2_656 . ?
O00W K7 O00J 154.60(19) . . ?
O00K K7 O00J 57.94(11) . . ?
O013 K7 O00J 63.99(14) . . ?
K4 K7 O00J 115.1(2) 4_656 . ?
O4 K7 O00M 71.86(12) . . ?
O010 K7 O00M 129.88(19) . . ?
O00V K7 O00M 61.73(13) 2_656 . ?
O00W K7 O00M 63.93(12) . . ?
O00K K7 O00M 71.30(12) . . ?
O013 K7 O00M 116.25(17) . . ?
K4 K7 O00M 115.2(2) 4_656 . ?
O00J K7 O00M 124.20(15) . . ?
O4 K7 C018 23.54(10) . . ?
O010 K7 C018 69.94(15) . . ?
O00V K7 C018 66.69(14) 2_656 . ?
O00W K7 C018 119.96(17) . . ?
O00K K7 C018 78.63(13) . . ?
O013 K7 C018 140.57(17) . . ?
K4 K7 C018 101.5(2) 4_656 . ?
O00J K7 C018 82.61(13) . . ?
O00M K7 C018 65.20(12) . . ?
O4 K7 K2 112.1(2) . 4_656 ?
O010 K7 K2 49.75(19) . 4_656 ?
O00V K7 K2 49.79(19) 2_656 4_656 ?
O00W K7 K2 77.9(2) . 4_656 ?
O00K K7 K2 169.2(2) . 4_656 ?
O013 K7 K2 119.4(2) . 4_656 ?
K4 K7 K2 8.8(2) 4_656 4_656 ?
O00J K7 K2 115.0(2) . 4_656 ?
O00M K7 K2 111.0(2) . 4_656 ?
C018 K7 K2 92.7(2) . 4_656 ?
O4 K7 Mn06 100.26(13) . . ?
O010 K7 Mn06 118.37(16) . . ?
O00V K7 Mn06 37.37(9) 2_656 . ?
O00W K7 Mn06 36.47(9) . . ?
O00K K7 Mn06 106.29(12) . . ?
O013 K7 Mn06 122.49(15) . . ?
K4 K7 Mn06 80.6(2) 4_656 . ?
O00J K7 Mn06 160.86(14) . . ?
O00M K7 Mn06 37.01(7) . . ?
C018 K7 Mn06 83.50(11) . . ?
K2 K7 Mn06 78.73(18) 4_656 . ?
K5 K008 K6 11.2(4) . . ?
K5 K008 K1 2.4(2) . . ?
K6 K008 K1 13.3(3) . . ?
K5 K008 O012 104.1(4) . . ?
K6 K008 O012 94.7(5) . . ?
K1 K008 O012 104.9(4) . . ?
K5 K008 O00U 58.0(3) . . ?
K6 K008 O00U 46.8(4) . . ?
K1 K008 O00U 59.9(2) . . ?
O012 K008 O00U 55.3(2) . . ?
K5 K008 Mn07 72.4(3) . . ?
K6 K008 Mn07 63.0(4) . . ?
K1 K008 Mn07 73.4(2) . . ?
O012 K008 Mn07 31.70(15) . . ?
O00U K008 Mn07 30.67(11) . . ?
K5 K008 K2 62.1(3) . . ?
K6 K008 K2 63.8(4) . . ?
K1 K008 K2 63.3(2) . . ?
O012 K008 K2 131.3(3) . . ?
O00U K008 K2 81.4(2) . . ?
Mn07 K008 K2 111.9(3) . . ?
O013 K8 O00K 72.99(13) . . ?
O013 K8 O4 123.59(14) . . ?
O00K K8 O4 59.18(10) . . ?
O013 K8 O00W 96.74(15) . . ?
O00K K8 O00W 117.83(13) . . ?
O4 K8 O00W 130.25(13) . . ?
O013 K8 O00J 68.81(13) . . ?
O00K K8 O00J 61.11(11) . . ?
O4 K8 O00J 63.07(10) . . ?
O00W K8 O00J 165.41(14) . . ?
O013 K8 O010 114.75(16) . . ?
O00K K8 O010 119.79(13) . . ?
O4 K8 O010 71.39(12) . . ?
O00W K8 O010 119.89(14) . . ?
O00J K8 O010 67.27(12) . . ?
O013 K8 O00M 124.07(14) . . ?
O00K K8 O00M 73.06(11) . . ?
O4 K8 O00M 69.83(10) . . ?
O00W K8 O00M 63.27(11) . . ?
O00J K8 O00M 125.97(11) . . ?
O010 K8 O00M 120.48(14) . . ?
O013 K8 O00V 153.30(15) . 2_656 ?
O00K K8 O00V 126.63(13) . 2_656 ?
O4 K8 O00V 82.97(12) . 2_656 ?
O00W K8 O00V 59.21(12) . 2_656 ?
O00J K8 O00V 134.32(13) . 2_656 ?
O010 K8 O00V 73.68(12) . 2_656 ?
O00M K8 O00V 58.40(10) . 2_656 ?
O013 K8 K4 113.1(2) . 4_656 ?
O00K K8 K4 169.3(2) . 4_656 ?
O4 K8 K4 110.9(2) . 4_656 ?
O00W K8 K4 71.1(2) . 4_656 ?
O00J K8 K4 111.9(2) . 4_656 ?
O010 K8 K4 50.1(2) . 4_656 ?
O00M K8 K4 108.3(2) . 4_656 ?
O00V K8 K4 51.2(2) 2_656 4_656 ?
O013 K8 C01H 65.17(14) . . ?
O00K K8 C01H 22.66(10) . . ?
O4 K8 C01H 78.38(11) . . ?
O00W K8 C01H 96.69(13) . . ?
O00J K8 C01H 79.36(12) . . ?
O010 K8 C01H 142.34(14) . . ?
O00M K8 C01H 66.33(12) . . ?
O00V K8 C01H 124.73(14) 2_656 . ?
K4 K8 C01H 167.6(2) 4_656 . ?
O013 K8 Mn01 102.79(12) . . ?
O00K K8 Mn01 30.68(8) . . ?
O4 K8 Mn01 30.70(7) . . ?
O00W K8 Mn01 121.47(10) . . ?
O00J K8 Mn01 65.97(7) . . ?
O010 K8 Mn01 100.56(10) . . ?
O00M K8 Mn01 60.02(7) . . ?
O00V K8 Mn01 100.16(10) 2_656 . ?
K4 K8 Mn01 140.5(2) 4_656 . ?
C01H K8 Mn01 47.78(8) . . ?
O013 K8 Mn07 58.31(11) . . ?
O00K K8 Mn07 32.59(8) . . ?
O4 K8 Mn07 65.28(8) . . ?
O00W K8 Mn07 141.98(12) . . ?
O00J K8 Mn07 31.05(7) . . ?
O010 K8 Mn07 97.52(10) . . ?
O00M K8 Mn07 104.97(8) . . ?
O00V K8 Mn07 148.12(10) 2_656 . ?
K4 K8 Mn07 142.4(2) 4_656 . ?
C01H K8 Mn07 48.40(9) . . ?
Mn01 K8 Mn07 50.43(3) . . ?
K3 K9 O8 89.8(13) . . ?
K3 K9 O10 90.1(13) . . ?
O8 K9 O10 29.7(6) . . ?
K3 K9 K1 80.8(11) . . ?
O8 K9 K1 68.7(6) . . ?
O10 K9 K1 39.7(5) . . ?
K3 K9 K6 76.1(11) . . ?
O8 K9 K6 74.1(7) . . ?
O10 K9 K6 45.8(5) . . ?
K1 K9 K6 7.0(2) . . ?
K3 K9 K5 78.8(11) . . ?
O8 K9 K5 66.6(6) . . ?
O10 K9 K5 38.0(5) . . ?
K1 K9 K5 2.94(10) . . ?
K6 K9 K5 7.83(19) . . ?
O00X Na0A O00T 121.53(17) . . ?
O00X Na0A O00L 84.16(14) . . ?
O00T Na0A O00L 149.17(16) . . ?
O00X Na0A O00T 122.71(16) . 7_666 ?
O00T Na0A O00T 89.79(14) . 7_666 ?
O00L Na0A O00T 89.23(14) . 7_666 ?
O00X Na0A O1 81.56(13) . . ?
O00T Na0A O1 92.01(13) . . ?
O00L Na0A O1 74.00(12) . . ?
O00T Na0A O1 149.45(16) 7_666 . ?
O00X Na0A O3 143.41(13) . . ?
O00T Na0A O3 83.46(13) . . ?
O00L Na0A O3 66.08(12) . . ?
O00T Na0A O3 79.49(13) 7_666 . ?
O1 Na0A O3 70.45(11) . . ?
O00X Na0A Mn02 69.39(9) . . ?
O00T Na0A Mn02 128.64(11) . . ?
O00L Na0A Mn02 39.96(9) . . ?
O00T Na0A Mn02 128.78(11) 7_666 . ?
O1 Na0A Mn02 37.10(8) . . ?
O3 Na0A Mn02 74.08(8) . . ?
O00X Na0A Na0A 138.63(13) . 7_666 ?
O00T Na0A Na0A 45.13(10) . 7_666 ?
O00L Na0A Na0A 126.45(14) . 7_666 ?
O00T Na0A Na0A 44.66(9) 7_666 7_666 ?
O1 Na0A Na0A 129.42(13) . 7_666 ?
O3 Na0A Na0A 77.92(10) . 7_666 ?
Mn02 Na0A Na0A 151.97(11) . 7_666 ?
O00X Na0A Mn04 116.35(11) . . ?
O00T Na0A Mn04 117.23(13) . . ?
O00L Na0A Mn04 32.95(9) . . ?
O00T Na0A Mn04 78.12(11) 7_666 . ?
O1 Na0A Mn04 73.99(9) . . ?
O3 Na0A Mn04 33.88(7) . . ?
Mn02 Na0A Mn04 55.78(3) . . ?
Na0A Na0A Mn04 100.12(9) 7_666 . ?
O00X Na0A Mn03 116.70(11) . . ?
O00T Na0A Mn03 78.22(10) . . ?
O00L Na0A Mn03 74.59(10) . . ?
O00T Na0A Mn03 115.93(12) 7_666 . ?
O1 Na0A Mn03 35.50(8) . . ?
O3 Na0A Mn03 37.01(7) . . ?
Mn02 Na0A Mn03 56.14(3) . . ?
Na0A Na0A Mn03 99.58(8) 7_666 . ?
Mn04 Na0A Mn03 55.07(3) . . ?
O00Y Na09 O00I 120.72(15) . . ?
O00Y Na09 O00I 121.34(16) . 5_666 ?
O00I Na09 O00I 91.17(12) . 5_666 ?
O00Y Na09 O00H 84.89(15) . . ?
O00I Na09 O00H 88.87(13) . . ?
O00I Na09 O00H 148.52(13) 5_666 . ?
O00Y Na09 O00O 84.18(14) . . ?
O00I Na09 O00O 150.66(13) . . ?
O00I Na09 O00O 87.59(13) 5_666 . ?
O00H Na09 O00O 77.43(12) . . ?
O00Y Na09 O2 144.78(15) . . ?
O00I Na09 O2 81.40(11) . . ?
O00I Na09 O2 81.56(11) 5_666 . ?
O00H Na09 O2 67.33(11) . . ?
O00O Na09 O2 69.42(12) . . ?
O00Y Na09 Mn05 68.99(11) . . ?
O00I Na09 Mn05 129.80(10) . . ?
O00I Na09 Mn05 127.83(10) 5_666 . ?
O00H Na09 Mn05 41.09(9) . . ?
O00O Na09 Mn05 40.50(9) . . ?
O2 Na09 Mn05 75.81(8) . . ?
O00Y Na09 Na09 137.44(14) . 5_666 ?
O00I Na09 Na09 45.67(9) . 5_666 ?
O00I Na09 Na09 45.49(9) 5_666 5_666 ?
O00H Na09 Na09 126.59(12) . 5_666 ?
O00O Na09 Na09 126.28(13) . 5_666 ?
O2 Na09 Na09 77.78(10) . 5_666 ?
Mn05 Na09 Na09 153.56(9) . 5_666 ?
O00Y Na09 Mn02 116.41(12) . . ?
O00I Na09 Mn02 118.26(10) . . ?
O00I Na09 Mn02 77.82(9) 5_666 . ?
O00H Na09 Mn02 74.53(8) . . ?
O00O Na09 Mn02 33.14(9) . . ?
O2 Na09 Mn02 37.12(7) . . ?
Mn05 Na09 Mn02 56.05(3) . . ?
Na09 Na09 Mn02 100.77(7) 5_666 . ?
O00Y Na09 Mn01 117.14(13) . . ?
O00I Na09 Mn01 79.33(9) . . ?
O00I Na09 Mn01 116.29(10) 5_666 . ?
O00H Na09 Mn01 33.16(8) . . ?
O00O Na09 Mn01 75.04(9) . . ?
O2 Na09 Mn01 34.81(7) . . ?
Mn05 Na09 Mn01 56.80(3) . . ?
Na09 Na09 Mn01 100.65(7) 5_666 . ?
Mn02 Na09 Mn01 54.72(3) . . ?
C016 O1 Mn02 119.1(3) . . ?
C016 O1 Mn03 116.7(3) . . ?
Mn02 O1 Mn03 103.80(14) . . ?
C016 O1 Na0A 116.9(3) . . ?
Mn02 O1 Na0A 94.84(13) . . ?
Mn03 O1 Na0A 102.04(14) . . ?
C01E O00H Mn01 119.8(3) . . ?
C01E O00H Mn05 115.6(3) . . ?
Mn01 O00H Mn05 102.61(13) . . ?
C01E O00H Na09 118.2(3) . . ?
Mn01 O00H Na09 104.58(14) . . ?
Mn05 O00H Na09 91.40(12) . . ?
Na09 O00I Na09 88.83(12) . 5_666 ?
C019 O00J Mn07 119.3(3) . . ?
C019 O00J Mn03 116.5(3) . . ?
Mn07 O00J Mn03 104.62(14) . . ?
C019 O00J K8 116.0(3) . . ?
Mn07 O00J K8 99.51(13) . . ?
Mn03 O00J K8 97.49(13) . . ?
C019 O00J K7 115.9(3) . . ?
Mn07 O00J K7 103.83(14) . . ?
Mn03 O00J K7 92.84(14) . . ?
K8 O00J K7 5.62(9) . . ?
C01H O00K Mn01 118.9(3) . . ?
C01H O00K Mn07 115.6(3) . . ?
Mn01 O00K Mn07 104.68(15) . . ?
C01H O00K K8 110.1(3) . . ?
Mn01 O00K K8 103.82(15) . . ?
Mn07 O00K K8 101.94(13) . . ?
C01H O00K K7 113.1(3) . . ?
Mn01 O00K K7 98.96(16) . . ?
Mn07 O00K K7 103.31(14) . . ?
K8 O00K K7 4.86(10) . . ?
C01O O00L Mn04 118.6(3) . . ?
C01O O00L Mn02 117.6(3) . . ?
Mn04 O00L Mn02 101.74(15) . . ?
C01O O00L Na0A 115.2(3) . . ?
Mn04 O00L Na0A 106.71(15) . . ?
Mn02 O00L Na0A 93.51(14) . . ?
C015 O00M Mn06 133.3(3) . . ?
C015 O00M K7 136.7(3) . . ?
Mn06 O00M K7 87.36(12) . . ?
C015 O00M K8 135.5(3) . . ?
Mn06 O00M K8 89.92(11) . . ?
K7 O00M K8 5.68(8) . . ?
C01D O00N Mn02 125.1(3) . . ?
C01I O00O Mn02 119.1(3) . . ?
C01I O00O Mn05 117.3(3) . . ?
Mn02 O00O Mn05 101.98(14) . . ?
C01I O00O Na09 118.4(3) . . ?
Mn02 O00O Na09 104.04(15) . . ?
Mn05 O00O Na09 91.54(13) . . ?
C01A O00P Mn03 122.2(3) . . ?
C01M O00Q Mn04 118.0(3) . . ?
C01M O00Q Mn07 115.7(3) . . ?
Mn04 O00Q Mn07 104.63(16) . . ?
C01M O00Q K6 120.3(5) . . ?
Mn04 O00Q K6 96.7(4) . . ?
Mn07 O00Q K6 98.0(4) . . ?
C01M O00Q K5 107.5(3) . . ?
Mn04 O00Q K5 106.2(2) . . ?
Mn07 O00Q K5 103.62(19) . . ?
K6 O00Q K5 13.0(3) . . ?
C01M O00Q K1 109.7(3) . . ?
Mn04 O00Q K1 97.54(17) . . ?
Mn07 O00Q K1 109.71(16) . . ?
K6 O00Q K1 12.5(3) . . ?
K5 O00Q K1 9.30(12) . . ?
C01J O00R Mn04 120.2(3) . . ?
C01J O00R Mn05 116.1(3) . . ?
Mn04 O00R Mn05 102.27(15) . . ?
C01J O00R K6 117.4(5) . . ?
Mn04 O00R K6 103.4(4) . . ?
Mn05 O00R K6 93.1(4) . . ?
C01J O00R K1 109.0(3) . . ?
Mn04 O00R K1 101.97(17) . . ?
Mn05 O00R K1 105.63(17) . . ?
K6 O00R K1 12.6(4) . . ?
C01J O00R K5 115.9(3) . . ?
Mn04 O00R K5 99.77(17) . . ?
Mn05 O00R K5 99.36(18) . . ?
K6 O00R K5 6.6(4) . . ?
K1 O00R K5 7.44(14) . . ?
Mn05 O00S Mn02 92.53(14) . . ?
Mn05 O00S Mn04 90.83(12) . . ?
Mn02 O00S Mn04 90.59(13) . . ?
Mn05 O00S Mn07 90.63(14) . . ?
Mn02 O00S Mn07 176.81(18) . . ?
Mn04 O00S Mn07 89.81(12) . . ?
Mn05 O00S Mn01 91.51(12) . . ?
Mn02 O00S Mn01 90.67(13) . . ?
Mn04 O00S Mn01 177.29(18) . . ?
Mn07 O00S Mn01 88.80(12) . . ?
Mn05 O00S Mn03 177.70(19) . . ?
Mn02 O00S Mn03 89.72(13) . . ?
Mn04 O00S Mn03 89.60(11) . . ?
Mn07 O00S Mn03 87.12(12) . . ?
Mn01 O00S Mn03 88.01(12) . . ?
Na0A O00T Na0A 90.21(14) . 7_666 ?
C01N O00U Mn07 119.0(4) . . ?
C01N O00U Mn05 116.0(3) . . ?
Mn07 O00U Mn05 102.96(15) . . ?
C01N O00U K6 119.8(4) . . ?
Mn07 O00U K6 103.7(3) . . ?
Mn05 O00U K6 90.7(4) . . ?
C01N O00U K5 115.3(3) . . ?
Mn07 O00U K5 100.38(17) . . ?
Mn05 O00U K5 100.39(18) . . ?
K6 O00U K5 9.7(4) . . ?
C01N O00U K1 120.3(3) . . ?
Mn07 O00U K1 101.54(15) . . ?
Mn05 O00U K1 92.65(15) . . ?
K6 O00U K1 2.6(4) . . ?
K5 O00U K1 7.78(12) . . ?
C01N O00U K008 90.3(3) . . ?
Mn07 O00U K008 85.9(2) . . ?
Mn05 O00U K008 141.4(2) . . ?
K6 O00U K008 50.8(4) . . ?
K5 O00U K008 41.1(2) . . ?
K1 O00U K008 48.8(2) . . ?
Mn06 O00V K4 122.5(3) . 3_455 ?
Mn06 O00V K2 132.8(3) . 3_455 ?
K4 O00V K2 15.9(2) 3_455 3_455 ?
Mn06 O00V K7 92.23(15) . 2_656 ?
K4 O00V K7 65.5(3) 3_455 2_656 ?
K2 O00V K7 79.3(3) 3_455 2_656 ?
Mn06 O00V K8 89.29(13) . 2_656 ?
K4 O00V K8 66.6(3) 3_455 2_656 ?
K2 O00V K8 80.7(2) 3_455 2_656 ?
K7 O00V K8 3.03(10) 2_656 2_656 ?
C01X O00W Mn06 130.3(4) . . ?
C01X O00W K7 119.5(4) . . ?
Mn06 O00W K7 92.72(15) . . ?
C01X O00W K8 119.1(4) . . ?
Mn06 O00W K8 96.83(14) . . ?
K7 O00W K8 6.17(9) . . ?
C01D O00X Na0A 135.5(3) . . ?
C01R O00Y Na09 136.1(4) . . ?
C01R O00Z Mn05 125.6(4) . . ?
C014 O2 Mn01 118.6(3) . . ?
C014 O2 Mn02 115.6(3) . . ?
Mn01 O2 Mn02 102.07(14) . . ?
C014 O2 Na09 123.3(2) . . ?
Mn01 O2 Na09 97.69(13) . . ?
Mn02 O2 Na09 94.99(12) . . ?
C01X O01C K3 119.5(5) . 4_656 ?
C01B O3 Mn04 118.3(3) . . ?
C01B O3 Mn03 114.7(3) . . ?
Mn04 O3 Mn03 104.97(13) . . ?
C01B O3 Na0A 123.8(3) . . ?
Mn04 O3 Na0A 97.02(13) . . ?
Mn03 O3 Na0A 93.90(12) . . ?
C018 O4 Mn01 119.9(3) . . ?
C018 O4 Mn03 115.6(3) . . ?
Mn01 O4 Mn03 104.97(14) . . ?
C018 O4 K7 107.4(3) . . ?
Mn01 O4 K7 106.76(15) . . ?
Mn03 O4 K7 100.14(14) . . ?
C018 O4 K8 113.0(2) . . ?
Mn01 O4 K8 101.63(13) . . ?
Mn03 O4 K8 98.87(12) . . ?
K7 O4 K8 5.96(9) . . ?
C015 O5 Mn01 130.3(3) . . ?
C1 O6 K1 138.9(5) . . ?
C1 O6 K5 139.1(5) . . ?
K1 O6 K5 6.53(14) . . ?
C1 O6 K6 130.0(5) . . ?
K1 O6 K6 8.9(3) . . ?
K5 O6 K6 11.5(3) . . ?
K6 O7 K1 13.6(3) . . ?
K6 O7 K3 113.9(5) . . ?
K1 O7 K3 102.8(3) . . ?
K6 O7 K2 111.3(5) . . ?
K1 O7 K2 107.2(3) . . ?
K3 O7 K2 100.0(3) . . ?
K6 O7 K4 126.4(5) . . ?
K1 O7 K4 123.0(3) . . ?
K3 O7 K4 95.3(3) . . ?
K2 O7 K4 15.8(2) . . ?
K6 O7 K5 12.5(3) . . ?
K1 O7 K5 9.14(13) . . ?
K3 O7 K5 110.8(3) . . ?
K2 O7 K5 100.8(3) . . ?
K4 O7 K5 116.4(3) . . ?
O10 O8 K9 80.1(15) . . ?
O10 O8 K3 81.3(13) . . ?
K9 O8 K3 25.4(5) . . ?
O10 O8 K2 143.5(16) . 2_756 ?
K9 O8 K2 136.0(9) . 2_756 ?
K3 O8 K2 127.7(8) . 2_756 ?
O8 O10 K1 161.3(16) . . ?
O8 O10 K9 70.3(14) . . ?
K1 O10 K9 98.4(8) . . ?
O8 O10 K5 161.3(18) . . ?
K1 O10 K5 8.01(15) . . ?
K9 O10 K5 105.4(8) . . ?
O8 O10 K3 71.8(12) . . ?
K1 O10 K3 91.7(6) . . ?
K9 O10 K3 24.3(5) . . ?
K5 O10 K3 96.7(6) . . ?
O8 O10 K6 155.7(16) . . ?
K1 O10 K6 5.7(3) . . ?
K9 O10 K6 95.6(8) . . ?
K5 O10 K6 9.9(3) . . ?
K3 O10 K6 87.2(6) . . ?
C01A O010 K4 142.8(5) . 4_656 ?
C01A O010 K7 146.7(4) . . ?
K4 O010 K7 67.7(3) 4_656 . ?
C01A O010 K2 127.6(4) . 4_656 ?
K4 O010 K2 15.9(3) 4_656 4_656 ?
K7 O010 K2 80.6(3) . 4_656 ?
C01A O010 K8 146.0(4) . . ?
K4 O010 K8 69.7(3) 4_656 . ?
K7 O010 K8 4.57(10) . . ?
K2 O010 K8 83.2(2) 4_656 . ?
C1 O011 Mn04 128.9(5) . . ?
C01S O012 Mn07 125.3(4) . . ?
C01S O012 K008 131.2(4) . . ?
Mn07 O012 K008 103.1(3) . . ?
C01S O013 K8 143.3(4) . . ?
C01S O013 K7 143.8(4) . . ?
K8 O013 K7 2.33(10) . . ?
O6 C1 O011 123.7(7) . . ?
O6 C1 C5 118.3(9) . . ?
O011 C1 C5 117.9(9) . . ?
O010 C01A O00P 123.3(5) . . ?
O010 C01A C027 121.2(6) . . ?
O00P C01A C027 115.5(6) . . ?
O3 C01B C01K 114.9(4) . . ?
O00X C01D O00N 124.6(5) . . ?
O00X C01D C024 119.2(6) . . ?
O00N C01D C024 116.2(6) . . ?
O00H C01E C01L 113.8(4) . . ?
C3 C01F C02B 98.8(9) . . ?
C3 C01F C017 119.0(8) . . ?
C02B C01F C017 117.2(6) . . ?
O00K C01H C01L 113.9(4) . . ?
O00K C01H K8 47.3(2) . . ?
C01L C01H K8 161.1(3) . . ?
O00O C01I C01P 115.7(4) . . ?
O00R C01J C01P 114.7(4) . . ?
O00R C01J K6 39.9(3) . . ?
C01P C01J K6 154.3(4) . . ?
O00R C01J K1 47.6(3) . . ?
C01P C01J K1 162.0(3) . . ?
K6 C01J K1 10.4(3) . . ?
C01B C01K C01M 111.8(4) . . ?
C01B C01K C019 111.4(4) . . ?
C01M C01K C019 110.5(4) . . ?
C01B C01K C01V 108.2(4) . . ?
C01M C01K C01V 107.6(4) . . ?
C019 C01K C01V 107.2(4) . . ?
C01N C01L C01H 111.3(4) . . ?
C01N C01L C01E 113.0(5) . . ?
C01H C01L C01E 109.9(4) . . ?
C01N C01L C01T 107.9(5) . . ?
C01H C01L C01T 106.1(5) . . ?
C01E C01L C01T 108.3(4) . . ?
O00Q C01M C01K 113.9(4) . . ?
O00Q C01M K5 49.2(2) . . ?
C01K C01M K5 163.0(3) . . ?
O00Q C01M K6 39.1(3) . . ?
C01K C01M K6 153.0(4) . . ?
K5 C01M K6 10.2(2) . . ?
O00U C01N C01L 115.6(4) . . ?
O00U C01N K6 39.0(3) . . ?
C01L C01N K6 153.5(4) . . ?
O00L C01O C01P 113.6(4) . . ?
C01J C01P C01O 110.6(5) . . ?
C01J C01P C01I 112.2(5) . . ?
C01O C01P C01I 110.9(5) . . ?
C01J C01P C01U 108.5(5) . . ?
C01O C01P C01U 108.8(4) . . ?
C01I C01P C01U 105.7(4) . . ?
O00Y C01R O00Z 124.7(5) . . ?
O00Y C01R C022 120.8(6) . . ?
O00Z C01R C022 114.5(6) . . ?
O013 C01S O012 125.1(5) . . ?
O013 C01S C01Y 119.9(7) . . ?
O012 C01S C01Y 115.0(6) . . ?
C021 C01T C01L 118.9(6) . . ?
C02A C01U C11 107.9(19) . . ?
C02A C01U C01P 119.6(6) . . ?
C11 C01U C01P 115.6(19) . . ?
C6 C01V C7 87.6(9) . . ?
C6 C01V C01K 121.3(8) . . ?
C7 C01V C01K 120.1(7) . . ?
C015 C01W C9 103.5(10) . . ?
O00W C01X O01C 124.8(6) . . ?
O00W C01X C028 117.8(7) . . ?
O01C C01X C028 117.4(7) . . ?
O00W C01X K4 81.9(4) . 4_656 ?
O01C C01X K4 95.0(5) . 4_656 ?
C028 C01X K4 93.9(5) . 4_656 ?
C01S C01Y C029 115.5(8) . . ?
C027 C4 K2 109(2) . 4_656 ?
C10 C5 C1 120(3) . . ?
C01V C6 C7 48.6(7) . . ?
C01V C7 C6 43.8(6) . . ?
O2 C014 C017 114.4(4) . . ?
O00M C015 O5 124.3(4) . . ?
O00M C015 C01W 120.3(4) . . ?
O5 C015 C01W 115.4(4) . . ?
O1 C016 C017 115.0(4) . . ?
C016 C017 C018 111.9(4) . . ?
C016 C017 C014 111.2(4) . . ?
C018 C017 C014 110.4(4) . . ?
C016 C017 C01F 108.4(4) . . ?
C018 C017 C01F 107.2(4) . . ?
C014 C017 C01F 107.5(4) . . ?
O4 C018 C017 113.8(4) . . ?
O4 C018 K7 49.1(2) . . ?
C017 C018 K7 162.7(3) . . ?
O00J C019 C01K 114.7(4) . . ?
C026 C022 C01R 111.0(7) . . ?
C01D C024 C8 107.6(11) . . ?
C4 C027 C01A 119.7(18) . . ?
C2 C028 C01X 121.8(14) . . ?

_refine_diff_density_max         1.748
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.161



