#------------------------------------------------------------------------------
#$Date: 2016-02-05 01:28:49 +0200 (Fri, 05 Feb 2016) $
#$Revision: 176036 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/77/7037716.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7037716
loop_
_publ_author_name
'Chimamkpam, Theresa O.'
'Clérac, Rodolphe'
'Mitcov, Dmitri'
'Twamley, Brendan'
'Venkatesan, Munuswamy'
'Schmitt, Wolfgang'
_publ_section_title
;
 Structural variation in cation-assisted assembly of high-nuclearity Mn
 arsonate and phosphonate wheels.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1349
_journal_page_last               1353
_journal_paper_doi               10.1039/c5dt04820f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C208 H148 K2 Mn24 N12 O128 P20, Mn O6, 4(O)'
_chemical_formula_sum            'C208 H184 K2 Mn25 N12 O138 P20'
_chemical_formula_weight         7130.76
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           34
_space_group_name_Hall           'P 2 -2n'
_space_group_name_H-M_alt        'P n n 2'
_symmetry_space_group_name_Hall  'P 2 -2n'
_symmetry_space_group_name_H-M   'P n n 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-09-29 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   47.9173(14)
_cell_length_b                   13.8095(6)
_cell_length_c                   25.5449(8)
_cell_measurement_reflns_used    5707
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.880
_cell_measurement_theta_min      3.263
_cell_volume                     16903.4(10)
_computing_cell_refinement       'Bruker SAINT, (Bruker 2012)'
_computing_data_collection       'Bruker APEX2, (Bruker 2012)'
_computing_data_reduction        'Bruker SAINT, (Bruker 2012)'
_computing_molecular_graphics    'Bruker SHELXTL v. 2008/4, (Bruker 2008)'
_computing_publication_material  'Bruker APEX2, (Bruker 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1231
_diffrn_reflns_av_unetI/netI     0.1161
_diffrn_reflns_laue_measured_fraction_full 0.949
_diffrn_reflns_laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            73910
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.126
_diffrn_reflns_theta_max         67.126
_diffrn_reflns_theta_min         1.960
_diffrn_source                   'microfocus copper source'
_exptl_absorpt_coefficient_mu    9.161
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.4525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2012/1 (Bruker, 2012)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       block
_exptl_crystal_F_000             7166
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.475(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1543
_refine_ls_number_reflns         25071
_refine_ls_number_restraints     3371
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.1452
_refine_ls_R_factor_gt           0.0804
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1367P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2036
_refine_ls_wR_factor_ref         0.2427
_reflns_Friedel_coverage         0.951
_reflns_friedel_fraction_full    0.949
_reflns_friedel_fraction_max     0.949
_reflns_number_gt                13418
_reflns_number_total             25071
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt04820f2.cif
_cod_data_source_block           new_toc144_sq
_cod_depositor_comments
'Adding full bibliography for 7037715--7037716.cif.'
_cod_database_code               7037716
_shelx_shelxl_version_number     2014/7
_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. 
;
_shelx_estimated_absorpt_t_min   0.170
_shelx_estimated_absorpt_t_max   0.262
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
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
Mn1 Mn 0.45060(5) 0.0054(2) 0.79318(10) 0.0709(8) Uani 1 1 d . U . . .
Mn2 Mn 0.44948(5) 0.1968(3) 0.69120(10) 0.0754(9) Uani 1 1 d . U . . .
Mn3 Mn 0.38973(5) 0.1523(3) 0.62174(10) 0.0747(9) Uani 1 1 d . U . . .
Mn4 Mn 0.35705(5) 0.2486(2) 0.72988(10) 0.0651(7) Uani 1 1 d . U . . .
Mn5 Mn 0.33052(5) 0.1223(2) 0.62709(11) 0.0696(8) Uani 1 1 d . U . . .
Mn6 Mn 0.29066(5) 0.3330(2) 0.56591(10) 0.0693(8) Uani 1 1 d . U . . .
Mn7 Mn 0.27157(5) 0.0831(2) 0.43082(10) 0.0641(7) Uani 1 1 d . U . . .
Mn8 Mn 0.33732(5) 0.1910(2) 0.36774(10) 0.0589(7) Uani 1 1 d . U . . .
Mn9 Mn 0.38326(5) 0.0578(2) 0.37311(10) 0.0617(7) Uani 1 1 d . U . . .
Mn10 Mn 0.34056(5) 0.0297(2) 0.26549(10) 0.0714(8) Uani 1 1 d . U . . .
Mn11 Mn 0.42916(6) -0.0831(2) 0.30336(14) 0.0832(9) Uani 1 1 d . U . . .
Mn12 Mn 0.45543(6) 0.0792(4) 0.19936(13) 0.1210(15) Uani 1 1 d . U . . .
P1 P 0.49939(9) 0.1408(4) 0.76951(18) 0.0719(13) Uani 1 1 d . U . . .
P2 P 0.41423(9) 0.1897(4) 0.79462(16) 0.0685(12) Uani 1 1 d . U . . .
P3 P 0.44878(10) 0.1379(6) 0.57020(18) 0.106(2) Uani 1 1 d . U . . .
P4 P 0.29908(10) 0.2826(4) 0.68400(17) 0.0729(13) Uani 1 1 d . U . . .
P5 P 0.27519(9) 0.1091(4) 0.55901(17) 0.0672(12) Uani 1 1 d . U . . .
P6 P 0.29276(8) 0.3022(4) 0.43798(16) 0.0613(11) Uani 1 1 d . U . . .
P7 P 0.28630(8) 0.1102(4) 0.31281(16) 0.0618(11) Uani 1 1 d . U . . .
P8 P 0.39775(11) -0.0183(7) 0.1997(2) 0.122(3) Uani 1 1 d . U . . .
P9 P 0.43672(10) -0.0353(6) 0.4237(2) 0.106(2) Uani 1 1 d . U . . .
P10 P 0.47958(11) -0.1157(6) 0.2216(3) 0.121(2) Uani 1 1 d . U . . .
K1 K 0.5000 0.0000 0.6494(3) 0.154(4) Uani 1 2 d S TU P . .
K2 K 0.5000 0.0000 0.3477(3) 0.174(5) Uani 1 2 d S TU P . .
O1 O 0.5247(2) 0.0772(10) 0.7573(5) 0.082(3) Uani 1 1 d . U . . .
O2 O 0.4851(2) 0.1563(11) 0.7165(5) 0.085(3) Uani 1 1 d . U . . .
O3 O 0.47906(19) 0.0955(9) 0.8091(4) 0.067(3) Uani 1 1 d . U . . .
O4 O 0.4235(2) 0.0922(9) 0.8154(4) 0.072(3) Uani 1 1 d . U . . .
O5 O 0.4373(2) 0.2362(9) 0.7595(4) 0.071(3) Uani 1 1 d . U . . .
O6 O 0.38580(18) 0.1788(9) 0.7657(4) 0.062(3) Uani 1 1 d . U . . .
O7 O 0.4606(2) 0.1519(11) 0.6251(5) 0.092(3) Uani 1 1 d . U . . .
O8 O 0.4177(2) 0.1280(12) 0.5714(5) 0.099(4) Uani 1 1 d . U . . .
O9 O 0.4626(3) 0.0598(17) 0.5418(6) 0.144(5) Uani 1 1 d . U . . .
O10 O 0.3279(2) 0.3237(9) 0.6989(5) 0.075(3) Uani 1 1 d . U . . .
O11 O 0.3012(2) 0.1777(9) 0.6711(4) 0.063(2) Uani 1 1 d . U . . .
O12 O 0.2859(2) 0.3403(9) 0.6387(5) 0.078(3) Uani 1 1 d . U . . .
O13 O 0.2702(2) 0.2195(10) 0.5626(5) 0.076(3) Uani 1 1 d . U . . .
O14 O 0.3031(2) 0.0761(9) 0.5788(4) 0.074(3) Uani 1 1 d . U . . .
O15 O 0.2711(2) 0.0722(10) 0.5041(4) 0.076(3) Uani 1 1 d . U . . .
O16 O 0.2964(2) 0.3415(9) 0.4932(4) 0.073(3) Uani 1 1 d . U . . .
O17 O 0.3219(2) 0.2799(9) 0.4162(5) 0.072(3) Uani 1 1 d . U . . .
O18 O 0.2713(2) 0.2181(9) 0.4334(4) 0.073(3) Uani 1 1 d . U . . .
O19 O 0.3053(2) 0.1985(8) 0.3254(4) 0.064(3) Uani 1 1 d . U . . .
O20 O 0.26753(18) 0.0834(8) 0.3571(4) 0.061(3) Uani 1 1 d . U . . .
O21 O 0.30444(19) 0.0226(8) 0.2962(4) 0.059(2) Uani 1 1 d . U . . .
O22 O 0.4109(3) -0.0965(13) 0.2351(7) 0.110(3) Uani 1 1 d . U . . .
O23 O 0.3753(2) 0.0324(12) 0.2292(5) 0.101(4) Uani 1 1 d . U . . .
O24 O 0.4195(2) 0.0442(16) 0.1759(5) 0.134(5) Uani 1 1 d . U . . .
O25 O 0.4107(2) 0.0290(11) 0.4245(5) 0.085(3) Uani 1 1 d . U . . .
O26 O 0.4465(2) -0.0611(10) 0.3683(6) 0.087(3) Uani 1 1 d . U . . .
O27 O 0.4621(2) 0.0097(17) 0.4508(6) 0.149(6) Uani 1 1 d . U . . .
O28 O 0.4652(3) -0.1074(11) 0.2739(6) 0.101(3) Uani 1 1 d . U . . .
O29 O 0.5110(3) -0.1099(15) 0.2351(7) 0.129(5) Uani 1 1 d . U . . .
O30 O 0.4692(3) -0.0404(17) 0.1828(6) 0.133(4) Uani 1 1 d . U . . .
O55 O 0.4153(2) 0.2322(10) 0.6626(4) 0.073(3) Uani 1 1 d . U . . .
O56 O 0.4657(2) 0.3452(12) 0.6769(6) 0.101(4) Uani 1 1 d . U . . .
O57 O 0.3599(2) 0.1713(9) 0.6689(4) 0.066(2) Uani 1 1 d . U . . .
O58 O 0.3609(2) 0.0832(10) 0.5863(4) 0.080(3) Uani 1 1 d . U . . .
O59 O 0.3294(3) -0.0209(10) 0.6686(5) 0.089(3) Uani 1 1 d . U . . .
O60 O 0.3568(2) 0.3109(10) 0.3268(6) 0.089(4) Uani 1 1 d . U . . .
O61 O 0.3697(2) 0.1700(9) 0.4098(4) 0.072(3) Uani 1 1 d . U . . .
O62 O 0.35461(18) 0.0949(8) 0.3259(4) 0.061(2) Uani 1 1 d . U . . .
O63 O 0.3946(2) -0.0559(9) 0.3343(5) 0.078(3) Uani 1 1 d . U . . .
O64 O 0.4231(3) -0.2452(12) 0.3194(10) 0.160(7) Uani 1 1 d . U . . .
C1 C 0.5110(3) 0.2496(9) 0.7969(6) 0.093(4) Uani 1 1 d G U . . .
C2 C 0.5320(3) 0.3031(12) 0.7726(6) 0.118(7) Uani 1 1 d G U . . .
H2A H 0.5397 0.2808 0.7406 0.141 Uiso 1 1 calc R U . . .
C3 C 0.5418(4) 0.3885(13) 0.7946(9) 0.162(10) Uani 1 1 d G U . . .
H3A H 0.5561 0.4242 0.7776 0.195 Uiso 1 1 calc R U . . .
C4 C 0.5306(5) 0.4216(11) 0.8413(9) 0.185(12) Uani 1 1 d G U . . .
H4A H 0.5372 0.4801 0.8564 0.222 Uiso 1 1 calc R U . . .
C5 C 0.5098(5) 0.3691(12) 0.8659(7) 0.164(10) Uani 1 1 d G U . . .
H5A H 0.5022 0.3915 0.8981 0.197 Uiso 1 1 calc R U . . .
C6 C 0.4999(3) 0.2836(11) 0.8437(6) 0.116(7) Uani 1 1 d G U . . .
H6A H 0.4854 0.2483 0.8607 0.139 Uiso 1 1 calc R U . . .
C7 C 0.4095(3) 0.2623(11) 0.8507(4) 0.087(5) Uani 1 1 d G U . . .
C8 C 0.4249(3) 0.3465(12) 0.8588(6) 0.128(8) Uani 1 1 d G U . . .
H8A H 0.4370 0.3693 0.8319 0.153 Uiso 1 1 calc R U . . .
C9 C 0.4230(4) 0.3976(12) 0.9054(7) 0.187(12) Uani 1 1 d G U . . .
H9A H 0.4336 0.4550 0.9103 0.224 Uiso 1 1 calc R U . . .
C10 C 0.4055(4) 0.3649(14) 0.9448(5) 0.172(11) Uani 1 1 d G U . . .
H10G H 0.4041 0.3998 0.9767 0.207 Uiso 1 1 calc R U . . .
C11 C 0.3901(3) 0.2812(14) 0.9374(4) 0.135(9) Uani 1 1 d G U . . .
H11A H 0.3782 0.2585 0.9645 0.162 Uiso 1 1 calc R U . . .
C12 C 0.3919(3) 0.2302(11) 0.8905(5) 0.098(6) Uani 1 1 d G U . . .
H12A H 0.3811 0.1732 0.8856 0.117 Uiso 1 1 calc R U . . .
C13 C 0.4546(4) 0.2360(15) 0.5314(8) 0.147(8) Uani 1 1 d G U . . .
C14 C 0.4754(4) 0.2357(16) 0.4932(10) 0.226(14) Uani 1 1 d G U . . .
H14A H 0.4862 0.1789 0.4879 0.271 Uiso 1 1 calc R U . . .
C15 C 0.4805(5) 0.3171(19) 0.4628(10) 0.233(15) Uani 1 1 d G U . . .
H15A H 0.4948 0.3158 0.4370 0.280 Uiso 1 1 calc R U . . .
C16 C 0.4648(5) 0.4002(15) 0.4703(10) 0.213(14) Uani 1 1 d G U . . .
H16A H 0.4683 0.4560 0.4496 0.255 Uiso 1 1 calc R U . . .
C17 C 0.4441(4) 0.4018(13) 0.5081(9) 0.143(8) Uani 1 1 d G U . . .
H17A H 0.4335 0.4589 0.5134 0.172 Uiso 1 1 calc R U . . .
C18 C 0.4389(4) 0.3198(17) 0.5385(7) 0.150(9) Uani 1 1 d G U . . .
H18A H 0.4245 0.3212 0.5641 0.179 Uiso 1 1 calc R U . . .
C19 C 0.27575(18) 0.2954(7) 0.7360(3) 0.073(4) Uani 1 1 d G U . . .
C20 C 0.25230(16) 0.2360(6) 0.7391(3) 0.086(5) Uani 1 1 d G U . . .
H20A H 0.2499 0.1854 0.7143 0.103 Uiso 1 1 calc R U . . .
C21 C 0.2324(2) 0.2495(8) 0.7778(3) 0.101(6) Uani 1 1 d G U . . .
H21A H 0.2165 0.2084 0.7794 0.122 Uiso 1 1 calc R U . . .
C22 C 0.2357(2) 0.3231(9) 0.8142(3) 0.110(7) Uani 1 1 d G U . . .
H22A H 0.2221 0.3325 0.8408 0.132 Uiso 1 1 calc R U . . .
C23 C 0.2589(2) 0.3828(8) 0.8116(3) 0.099(6) Uani 1 1 d G U . . .
H23A H 0.2611 0.4336 0.8364 0.119 Uiso 1 1 calc R U . . .
C24 C 0.2789(2) 0.3689(7) 0.7728(4) 0.089(5) Uani 1 1 d G U . . .
H24A H 0.2949 0.4097 0.7715 0.107 Uiso 1 1 calc R U . . .
C25 C 0.2478(3) 0.0611(9) 0.5996(4) 0.110(6) Uani 1 1 d G U . . .
C26 C 0.2201(3) 0.0698(10) 0.5840(4) 0.167(10) Uani 1 1 d G U . . .
H26A H 0.2158 0.0995 0.5515 0.201 Uiso 1 1 calc R U . . .
C27 C 0.1986(2) 0.0359(11) 0.6154(5) 0.174(11) Uani 1 1 d G U . . .
H27A H 0.1797 0.0424 0.6043 0.208 Uiso 1 1 calc R U . . .
C28 C 0.2046(3) -0.0074(9) 0.6630(5) 0.174(11) Uani 1 1 d G U . . .
H28A H 0.1899 -0.0308 0.6846 0.209 Uiso 1 1 calc R U . . .
C29 C 0.2321(3) -0.0165(7) 0.6791(5) 0.168(11) Uani 1 1 d G U . . .
H29A H 0.2362 -0.0459 0.7118 0.202 Uiso 1 1 calc R U . . .
C30 C 0.2537(2) 0.0171(7) 0.6474(4) 0.182(11) Uani 1 1 d G U . . .
H30A H 0.2725 0.0100 0.6584 0.218 Uiso 1 1 calc R U . . .
C31 C 0.2767(3) 0.3965(11) 0.4047(6) 0.088(5) Uani 1 1 d G U . . .
C32 C 0.2875(4) 0.4264(14) 0.3567(6) 0.151(10) Uani 1 1 d G U . . .
H32A H 0.3032 0.3938 0.3425 0.181 Uiso 1 1 calc R U . . .
C33 C 0.2757(5) 0.5030(16) 0.3294(6) 0.190(12) Uani 1 1 d G U . . .
H33A H 0.2833 0.5225 0.2968 0.228 Uiso 1 1 calc R U . . .
C34 C 0.2527(5) 0.5509(13) 0.3500(8) 0.172(12) Uani 1 1 d G U . . .
H34A H 0.2446 0.6033 0.3314 0.207 Uiso 1 1 calc R U . . .
C35 C 0.2418(4) 0.5221(13) 0.3976(8) 0.152(10) Uani 1 1 d G U . . .
H35A H 0.2261 0.5552 0.4118 0.182 Uiso 1 1 calc R U . . .
C36 C 0.2536(3) 0.4448(12) 0.4249(6) 0.135(9) Uani 1 1 d G U . . .
H36A H 0.2458 0.4251 0.4574 0.162 Uiso 1 1 calc R U . . .
C37 C 0.2641(2) 0.1415(10) 0.2607(4) 0.069(4) Uani 1 1 d G U . . .
C38 C 0.2528(2) 0.0714(8) 0.2279(5) 0.073(4) Uani 1 1 d G U . . .
H38A H 0.2582 0.0056 0.2320 0.087 Uiso 1 1 calc R U . . .
C39 C 0.2337(3) 0.0959(10) 0.1893(5) 0.094(6) Uani 1 1 d G U . . .
H39A H 0.2261 0.0472 0.1671 0.113 Uiso 1 1 calc R U . . .
C40 C 0.2256(3) 0.1916(11) 0.1830(6) 0.135(9) Uani 1 1 d G U . . .
H40A H 0.2125 0.2086 0.1567 0.162 Uiso 1 1 calc R U . . .
C41 C 0.2368(4) 0.2623(9) 0.2153(7) 0.126(8) Uani 1 1 d G U . . .
H41A H 0.2314 0.3280 0.2109 0.151 Uiso 1 1 calc R U . . .
C42 C 0.2558(3) 0.2375(9) 0.2543(5) 0.104(6) Uani 1 1 d G U . . .
H42A H 0.2632 0.2863 0.2765 0.125 Uiso 1 1 calc R U . . .
C43 C 0.3827(4) -0.075(2) 0.1439(6) 0.174(9) Uani 1 1 d G U . . .
C44 C 0.3706(4) -0.0241(19) 0.1027(9) 0.211(11) Uani 1 1 d G U . . .
H44A H 0.3697 0.0446 0.1041 0.253 Uiso 1 1 calc R U . . .
C45 C 0.3596(4) -0.072(2) 0.0597(7) 0.246(14) Uani 1 1 d G U . . .
H45A H 0.3514 -0.0366 0.0319 0.295 Uiso 1 1 calc R U . . .
C46 C 0.3608(4) -0.172(2) 0.0573(9) 0.259(15) Uani 1 1 d G U . . .
H46A H 0.3533 -0.2056 0.0279 0.311 Uiso 1 1 calc R U . . .
C47 C 0.3728(5) -0.2239(19) 0.0980(12) 0.239(13) Uani 1 1 d G U . . .
H47A H 0.3735 -0.2926 0.0965 0.287 Uiso 1 1 calc R U . . .
C48 C 0.3839(4) -0.175(2) 0.1411(9) 0.213(11) Uani 1 1 d G U . . .
H48A H 0.3923 -0.2112 0.1687 0.256 Uiso 1 1 calc R U . . .
C49 C 0.4274(4) -0.1529(16) 0.4515(11) 0.187(10) Uani 1 1 d G U . . .
C50 C 0.4002(3) -0.1651(17) 0.4695(11) 0.186(12) Uani 1 1 d G U . . .
H50A H 0.3869 -0.1152 0.4638 0.223 Uiso 1 1 calc R U . . .
C51 C 0.3922(3) -0.2489(19) 0.4954(11) 0.217(14) Uani 1 1 d G U . . .
H51A H 0.3736 -0.2561 0.5074 0.261 Uiso 1 1 calc R U . . .
C52 C 0.4115(5) -0.3220(16) 0.5037(13) 0.265(16) Uani 1 1 d G U . . .
H52A H 0.4061 -0.3796 0.5214 0.318 Uiso 1 1 calc R U . . .
C53 C 0.4387(5) -0.3110(19) 0.4862(15) 0.279(17) Uani 1 1 d G U . . .
H53A H 0.4519 -0.3610 0.4922 0.334 Uiso 1 1 calc R U . . .
C54 C 0.4466(4) -0.227(2) 0.4599(14) 0.264(15) Uani 1 1 d G U . . .
H54A H 0.4652 -0.2203 0.4476 0.317 Uiso 1 1 calc R U . . .
C55 C 0.4597(6) -0.223(2) 0.1422(13) 0.218(13) Uani 1 1 d G U . . .
H55A H 0.4541 -0.1656 0.1245 0.261 Uiso 1 1 calc R U . . .
C56 C 0.4726(6) -0.218(2) 0.1909(13) 0.195(10) Uani 1 1 d G U . . .
C57 C 0.4810(7) -0.301(3) 0.2170(13) 0.267(15) Uani 1 1 d G U . . .
H57A H 0.4897 -0.2965 0.2502 0.321 Uiso 1 1 calc R U . . .
C58 C 0.4765(8) -0.391(2) 0.1943(18) 0.327(18) Uani 1 1 d G U . . .
H58A H 0.4822 -0.4482 0.2120 0.393 Uiso 1 1 calc R U . . .
C59 C 0.4637(8) -0.3973(19) 0.1458(18) 0.33(2) Uani 1 1 d G U . . .
H59A H 0.4608 -0.4588 0.1302 0.396 Uiso 1 1 calc R U . . .
C60 C 0.4552(7) -0.314(3) 0.1198(12) 0.275(17) Uani 1 1 d G U . . .
H60A H 0.4462 -0.3185 0.0868 0.330 Uiso 1 1 calc R U . . .
N1 N 0.42115(10) -0.0909(3) 0.77860(19) 0.079(3) Uani 1 1 d G U . . .
O31 O 0.44972(12) -0.0839(5) 0.8627(2) 0.083(3) Uani 1 1 d G U . . .
O32 O 0.42911(16) -0.2133(5) 0.8985(2) 0.139(7) Uani 1 1 d G U . . .
O33 O 0.43448(9) 0.0428(4) 0.71403(18) 0.073(2) Uani 1 1 d G U . . .
O34 O 0.39880(12) 0.0126(4) 0.66003(15) 0.078(3) Uani 1 1 d G U . . .
C61 C 0.43300(13) -0.1583(4) 0.8648(2) 0.095(5) Uani 1 1 d G U . . .
C62 C 0.41642(12) -0.1660(3) 0.8137(2) 0.103(6) Uani 1 1 d G U . . .
C63 C 0.39752(13) -0.2388(3) 0.8014(3) 0.159(10) Uani 1 1 d G U . . .
H63A H 0.3943 -0.2902 0.8254 0.191 Uiso 1 1 calc R U . . .
C64 C 0.38333(13) -0.2365(3) 0.7539(3) 0.170(11) Uani 1 1 d G U . . .
H64A H 0.3704 -0.2863 0.7455 0.204 Uiso 1 1 calc R U . . .
C65 C 0.38807(12) -0.1614(3) 0.7188(2) 0.133(8) Uani 1 1 d G U . . .
H65A H 0.3784 -0.1598 0.6864 0.160 Uiso 1 1 calc R U . . .
C66 C 0.40696(10) -0.0886(3) 0.73115(19) 0.087(5) Uani 1 1 d G U . . .
C67 C 0.41320(10) -0.0054(4) 0.69742(16) 0.076(4) Uani 1 1 d G U . . .
N2 N 0.35412(12) 0.3394(3) 0.7898(2) 0.067(3) Uani 1 1 d G U . . .
O37 O 0.33012(8) 0.1749(4) 0.7847(2) 0.073(3) Uani 1 1 d G U . . .
O38 O 0.31122(11) 0.1855(5) 0.8646(2) 0.112(5) Uani 1 1 d G U . . .
O35 O 0.38109(13) 0.3802(3) 0.7063(2) 0.097(4) Uani 1 1 d G U . . .
O36 O 0.40169(16) 0.5108(3) 0.7409(3) 0.205(13) Uani 1 1 d G U . . .
C68 C 0.32400(10) 0.2154(4) 0.8294(2) 0.085(5) Uani 1 1 d G U . . .
C69 C 0.33734(12) 0.3160(4) 0.8324(2) 0.083(5) Uani 1 1 d G U . . .
C70 C 0.33427(15) 0.3812(4) 0.8734(2) 0.098(6) Uani 1 1 d G U . . .
H70A H 0.3238 0.3633 0.9034 0.118 Uiso 1 1 calc R U . . .
C71 C 0.3457(6) 0.4673(18) 0.8710(10) 0.114(7) Uani 1 1 d . U . . .
H71A H 0.3424 0.5114 0.8988 0.137 Uiso 1 1 calc R U . . .
C72 C 0.3629(5) 0.4976(18) 0.8289(9) 0.098(6) Uani 1 1 d . U . . .
H72A H 0.3719 0.5590 0.8280 0.118 Uiso 1 1 calc R U . . .
C73 C 0.3656(4) 0.4280(15) 0.7880(7) 0.084(5) Uani 1 1 d . U . . .
C74 C 0.3828(5) 0.4473(18) 0.7401(8) 0.090(5) Uani 1 1 d . U . . .
N3 N 0.31737(11) 0.4417(4) 0.57135(18) 0.081(3) Uani 1 1 d G U . . .
O39 O 0.33117(15) 0.2639(4) 0.5783(3) 0.072(2) Uani 1 1 d G U . . .
O40 O 0.37676(13) 0.2946(6) 0.5868(3) 0.085(3) Uani 1 1 d G U . . .
O41 O 0.26470(12) 0.4647(6) 0.5613(3) 0.084(3) Uani 1 1 d G U . . .
O42 O 0.26796(18) 0.6230(6) 0.5440(3) 0.116(5) Uani 1 1 d G U . . .
C75 C 0.35347(13) 0.3172(5) 0.5829(2) 0.077(4) Uani 1 1 d G U . . .
C76 C 0.34548(11) 0.4245(5) 0.5809(2) 0.080(4) Uani 1 1 d G U . . .
C77 C 0.36381(13) 0.5018(5) 0.5868(4) 0.101(6) Uani 1 1 d G U . . .
H77A H 0.3830 0.4900 0.5933 0.121 Uiso 1 1 calc R U . . .
C78 C 0.35400(17) 0.5963(5) 0.5831(5) 0.130(8) Uani 1 1 d G U . . .
H78A H 0.3665 0.6491 0.5871 0.156 Uiso 1 1 calc R U . . .
C79 C 0.32590(18) 0.6134(4) 0.5735(4) 0.111(6) Uani 1 1 d G U . . .
H79A H 0.3192 0.6780 0.5710 0.133 Uiso 1 1 calc R U . . .
C80 C 0.30756(14) 0.5362(4) 0.5677(2) 0.094(5) Uani 1 1 d G U . . .
C81 C 0.27765(15) 0.5461(6) 0.5567(3) 0.093(5) Uani 1 1 d G U . . .
N4 N 0.27943(9) -0.0575(4) 0.43371(16) 0.066(3) Uani 1 1 d G U . . .
O45 O 0.31674(11) 0.0681(5) 0.4125(3) 0.066(3) Uani 1 1 d G U . . .
O46 O 0.35190(9) -0.0383(6) 0.4141(3) 0.079(3) Uani 1 1 d G U . . .
O43 O 0.23046(10) 0.0158(6) 0.4375(3) 0.076(3) Uani 1 1 d G U . . .
O44 O 0.21082(10) -0.1185(7) 0.4698(3) 0.097(4) Uani 1 1 d G U . . .
C82 C 0.32847(9) -0.0168(5) 0.4165(2) 0.061(3) Uani 1 1 d G U . . .
C83 C 0.30625(9) -0.0939(4) 0.4272(2) 0.070(4) Uani 1 1 d G U . . .
C84 C 0.31109(12) -0.1928(4) 0.4315(3) 0.084(5) Uani 1 1 d G U . . .
H84A H 0.3294 -0.2177 0.4270 0.100 Uiso 1 1 calc R U . . .
C85 C 0.28910(15) -0.2553(4) 0.4423(4) 0.105(6) Uani 1 1 d G U . . .
H85A H 0.2924 -0.3229 0.4453 0.126 Uiso 1 1 calc R U . . .
C86 C 0.26228(14) -0.2189(4) 0.4489(3) 0.093(5) Uani 1 1 d G U . . .
H86A H 0.2473 -0.2617 0.4563 0.111 Uiso 1 1 calc R U . . .
C87 C 0.25744(10) -0.1200(5) 0.4446(2) 0.075(4) Uani 1 1 d G U . . .
C88 C 0.23013(9) -0.0739(6) 0.4516(2) 0.079(4) Uani 1 1 d G U . . .
N5 N 0.32354(11) -0.0477(6) 0.2072(2) 0.100(4) Uani 1 1 d G U . . .
O49 O 0.3271(2) 0.1365(6) 0.2060(3) 0.105(4) Uani 1 1 d G U . . .
O50 O 0.3042(2) 0.1526(8) 0.1302(4) 0.191(9) Uani 1 1 d G U . . .
O47 O 0.34618(17) -0.1221(6) 0.2885(3) 0.097(3) Uani 1 1 d G U . . .
O48 O 0.3427(2) -0.2741(6) 0.2590(5) 0.163(8) Uani 1 1 d G U . . .
C89 C 0.31311(17) 0.1079(7) 0.1650(3) 0.128(6) Uani 1 1 d G U . . .
C90 C 0.30977(13) -0.0023(7) 0.1661(2) 0.117(5) Uani 1 1 d G U . . .
C91 C 0.29504(18) -0.0571(9) 0.1298(3) 0.137(8) Uani 1 1 d G U . . .
H91A H 0.2857 -0.0260 0.1017 0.165 Uiso 1 1 calc R U . . .
C92 C 0.2940(2) -0.1573(9) 0.1346(4) 0.146(8) Uani 1 1 d G U . . .
H92A H 0.2839 -0.1947 0.1098 0.175 Uiso 1 1 calc R U . . .
C93 C 0.30781(18) -0.2027(7) 0.1757(4) 0.132(7) Uani 1 1 d G U . . .
H93A H 0.3072 -0.2712 0.1790 0.158 Uiso 1 1 calc R U . . .
C94 C 0.32254(13) -0.1479(6) 0.2120(3) 0.115(5) Uani 1 1 d G U . . .
C95 C 0.33812(15) -0.1885(6) 0.2563(3) 0.109(5) Uani 1 1 d G U . . .
N6 N 0.44046(14) 0.2060(7) 0.2116(3) 0.138(5) Uani 1 1 d G U . . .
O51 O 0.43631(17) 0.0683(6) 0.2776(3) 0.074(3) Uani 1 1 d G U . . .
O52 O 0.41342(18) 0.1570(7) 0.3370(3) 0.082(3) Uani 1 1 d G U . . .
O53 O 0.4655(2) 0.1544(12) 0.1277(3) 0.190(7) Uani 1 1 d G U . . .
O54 O 0.4685(3) 0.3051(14) 0.0963(5) 0.334(19) Uani 1 1 d G U . . .
C96 C 0.42391(13) 0.1448(6) 0.2964(3) 0.086(4) Uani 1 1 d G U . . .
C97 C 0.42520(17) 0.2273(6) 0.2565(3) 0.141(8) Uani 1 1 d G U . . .
C98 C 0.4131(3) 0.3181(7) 0.2624(5) 0.235(14) Uani 1 1 d G U . . .
H98A H 0.4026 0.3326 0.2931 0.281 Uiso 1 1 calc R U . . .
C99 C 0.4163(4) 0.3877(8) 0.2236(7) 0.305(17) Uani 1 1 d G U . . .
H99A H 0.4080 0.4497 0.2276 0.366 Uiso 1 1 calc R U . . .
C100 C 0.4316(3) 0.3664(9) 0.1788(6) 0.286(15) Uani 1 1 d G U . . .
H10H H 0.4337 0.4140 0.1522 0.344 Uiso 1 1 calc R U . . .
C101 C 0.4436(2) 0.2756(9) 0.1728(4) 0.198(9) Uani 1 1 d G U . . .
C102 C 0.4605(2) 0.2462(12) 0.1276(4) 0.226(11) Uani 1 1 d G U . . .
C103 C 0.3592(5) 0.058(2) 0.5310(9) 0.133(11) Uani 1 1 d . U . . .
H10A H 0.3778 0.0399 0.5182 0.200 Uiso 1 1 calc R U . . .
H10B H 0.3464 0.0034 0.5264 0.200 Uiso 1 1 calc R U . . .
H10C H 0.3524 0.1139 0.5111 0.200 Uiso 1 1 calc R U . . .
C104 C 0.3844(5) 0.2350(18) 0.4368(13) 0.148(12) Uani 1 1 d . U . . .
H10D H 0.3999 0.2025 0.4546 0.222 Uiso 1 1 calc R U . . .
H10E H 0.3918 0.2840 0.4128 0.222 Uiso 1 1 calc R U . . .
H10F H 0.3723 0.2661 0.4628 0.222 Uiso 1 1 calc R U . . .
Mn13 Mn 0.4996(4) 0.0089(19) 0.9961(2) 0.204(6) Uani 0.5 1 d G U P A -1
O65 O 0.5030(8) 0.065(3) 1.0754(4) 0.35(3) Uani 0.5 1 d G U P A -1
O66 O 0.4962(7) -0.047(2) 0.9168(5) 0.196(13) Uani 0.5 1 d G U P A -1
O67 O 0.4710(8) 0.123(2) 0.9718(11) 0.25(2) Uani 0.5 1 d G U P A -1
O68 O 0.5282(7) -0.105(3) 1.0205(11) 0.42(4) Uani 0.5 1 d G U P A -1
O67A O 0.4660(6) -0.090(2) 1.0164(10) 0.214(15) Uani 0.5 1 d G U P A -1
O68A O 0.5332(7) 0.108(3) 0.9758(10) 0.36(3) Uani 0.5 1 d G U P A -1
O69 O 0.4566(10) -0.144(2) 0.6006(13) 0.314(18) Uani 1 1 d . U . B -1
O70 O 0.4833(9) 0.220(3) 0.3815(12) 0.334(18) Uani 1 1 d . U . C -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O4 Mn1 O1 168.6(5) . 2_655
O4 Mn1 O3 90.8(5) . .
O1 Mn1 O3 92.9(5) 2_655 .
O4 Mn1 N1 89.5(4) . .
O1 Mn1 N1 87.1(4) 2_655 .
O3 Mn1 N1 178.2(4) . .
O4 Mn1 O31 95.9(4) . .
O1 Mn1 O31 93.8(4) 2_655 .
O3 Mn1 O31 102.2(4) . .
N1 Mn1 O31 76.0(2) . .
O4 Mn1 O33 83.4(4) . .
O1 Mn1 O33 85.2(4) 2_655 .
O3 Mn1 O33 107.0(4) . .
N1 Mn1 O33 74.75(18) . .
O31 Mn1 O33 150.7(3) . .
O55 Mn2 O7 89.0(5) . .
O55 Mn2 O2 176.4(6) . .
O7 Mn2 O2 87.4(5) . .
O55 Mn2 O5 90.9(5) . .
O7 Mn2 O5 177.0(6) . .
O2 Mn2 O5 92.7(5) . .
O55 Mn2 O56 90.1(5) . .
O7 Mn2 O56 93.4(6) . .
O2 Mn2 O56 90.8(5) . .
O5 Mn2 O56 89.7(6) . .
O55 Mn2 O33 93.8(4) . .
O7 Mn2 O33 90.6(5) . .
O2 Mn2 O33 85.6(5) . .
O5 Mn2 O33 86.4(4) . .
O56 Mn2 O33 174.5(4) . .
O55 Mn2 K1 129.8(4) . .
O7 Mn2 K1 47.8(4) . .
O2 Mn2 K1 46.7(4) . .
O5 Mn2 K1 130.7(4) . .
O56 Mn2 K1 113.1(3) . .
O33 Mn2 K1 67.14(13) . .
O57 Mn3 O8 175.7(6) . .
O57 Mn3 O58 79.8(5) . .
O8 Mn3 O58 95.8(6) . .
O57 Mn3 O55 93.2(5) . .
O8 Mn3 O55 91.1(5) . .
O58 Mn3 O55 172.5(5) . .
O57 Mn3 O34 89.3(4) . .
O8 Mn3 O34 90.4(5) . .
O58 Mn3 O34 85.1(4) . .
O55 Mn3 O34 97.7(4) . .
O57 Mn3 O40 85.6(4) . .
O8 Mn3 O40 94.6(5) . .
O58 Mn3 O40 92.8(5) . .
O55 Mn3 O40 83.8(4) . .
O34 Mn3 O40 174.8(3) . .
O57 Mn3 Mn5 40.6(3) . .
O8 Mn3 Mn5 135.1(4) . .
O58 Mn3 Mn5 40.1(3) . .
O55 Mn3 Mn5 132.6(3) . .
O34 Mn3 Mn5 92.7(2) . .
O40 Mn3 Mn5 82.6(2) . .
O57 Mn4 O10 91.0(5) . .
O57 Mn4 O6 93.3(5) . .
O10 Mn4 O6 175.7(5) . .
O57 Mn4 N2 175.1(4) . .
O10 Mn4 N2 85.7(4) . .
O6 Mn4 N2 90.0(4) . .
O57 Mn4 O37 108.1(4) . .
O10 Mn4 O37 95.0(4) . .
O6 Mn4 O37 83.3(3) . .
N2 Mn4 O37 75.81(17) . .
O57 Mn4 O35 101.6(4) . .
O10 Mn4 O35 79.9(4) . .
O6 Mn4 O35 99.6(4) . .
N2 Mn4 O35 74.4(2) . .
O37 Mn4 O35 150.0(3) . .
O58 Mn5 O57 80.7(5) . .
O58 Mn5 O14 94.6(5) . .
O57 Mn5 O14 174.2(5) . .
O58 Mn5 O11 173.1(6) . .
O57 Mn5 O11 94.1(5) . .
O14 Mn5 O11 90.4(5) . .
O58 Mn5 O59 91.5(6) . .
O57 Mn5 O59 93.8(5) . .
O14 Mn5 O59 89.7(5) . .
O11 Mn5 O59 93.2(5) . .
O58 Mn5 O39 86.2(5) . .
O57 Mn5 O39 89.5(4) . .
O14 Mn5 O39 86.8(4) . .
O11 Mn5 O39 89.4(4) . .
O59 Mn5 O39 175.6(4) . .
O58 Mn5 Mn3 41.0(4) . .
O57 Mn5 Mn3 40.5(3) . .
O14 Mn5 Mn3 134.2(4) . .
O11 Mn5 Mn3 133.0(4) . .
O59 Mn5 Mn3 100.0(4) . .
O39 Mn5 Mn3 80.7(2) . .
O13 Mn6 O12 91.5(6) . .
O13 Mn6 O16 94.9(6) . .
O12 Mn6 O16 173.2(6) . .
O13 Mn6 N3 171.5(4) . .
O12 Mn6 N3 88.1(4) . .
O16 Mn6 N3 85.8(4) . .
O13 Mn6 O39 96.2(4) . .
O12 Mn6 O39 89.3(4) . .
O16 Mn6 O39 92.3(4) . .
N3 Mn6 O39 75.3(2) . .
O13 Mn6 O41 113.4(4) . .
O12 Mn6 O41 86.6(4) . .
O16 Mn6 O41 88.7(4) . .
N3 Mn6 O41 75.1(3) . .
O39 Mn6 O41 150.3(3) . .
O18 Mn7 O15 92.5(5) . .
O18 Mn7 O20 91.9(5) . .
O15 Mn7 O20 172.1(5) . .
O18 Mn7 N4 168.6(4) . .
O15 Mn7 N4 83.5(5) . .
O20 Mn7 N4 93.3(4) . .
O18 Mn7 O43 114.7(4) . .
O15 Mn7 O43 83.0(4) . .
O20 Mn7 O43 89.2(3) . .
N4 Mn7 O43 75.6(2) . .
O18 Mn7 O45 96.1(4) . .
O15 Mn7 O45 102.3(4) . .
O20 Mn7 O45 83.7(3) . .
N4 Mn7 O45 74.4(2) . .
O43 Mn7 O45 148.6(3) . .
O19 Mn8 O17 91.3(5) . .
O19 Mn8 O62 94.0(5) . .
O17 Mn8 O62 173.4(5) . .
O19 Mn8 O61 174.4(5) . .
O17 Mn8 O61 92.7(5) . .
O62 Mn8 O61 81.7(4) . .
O19 Mn8 O60 91.8(5) . .
O17 Mn8 O60 89.3(5) . .
O62 Mn8 O60 94.3(5) . .
O61 Mn8 O60 92.2(5) . .
O19 Mn8 O45 88.7(4) . .
O17 Mn8 O45 89.2(4) . .
O62 Mn8 O45 87.2(4) . .
O61 Mn8 O45 87.4(4) . .
O60 Mn8 O45 178.4(5) . .
O19 Mn8 Mn9 133.5(4) . .
O17 Mn8 Mn9 133.1(4) . .
O62 Mn8 Mn9 40.8(3) . .
O61 Mn8 Mn9 41.7(3) . .
O60 Mn8 Mn9 100.5(4) . .
O45 Mn8 Mn9 80.2(2) . .
O62 Mn9 O25 175.0(5) . .
O62 Mn9 O61 81.2(5) . .
O25 Mn9 O61 93.8(5) . .
O62 Mn9 O63 95.6(5) . .
O25 Mn9 O63 89.4(6) . .
O61 Mn9 O63 176.4(5) . .
O62 Mn9 O52 92.3(4) . .
O25 Mn9 O52 88.0(5) . .
O61 Mn9 O52 85.7(4) . .
O63 Mn9 O52 96.1(4) . .
O62 Mn9 O46 88.4(4) . .
O25 Mn9 O46 91.0(4) . .
O61 Mn9 O46 91.2(4) . .
O63 Mn9 O46 87.0(4) . .
O52 Mn9 O46 176.7(3) . .
O62 Mn9 Mn8 40.7(3) . .
O25 Mn9 Mn8 134.2(4) . .
O61 Mn9 Mn8 41.2(3) . .
O63 Mn9 Mn8 135.3(4) . .
O52 Mn9 Mn8 94.8(3) . .
O46 Mn9 Mn8 83.6(2) . .
O21 Mn10 O23 174.9(5) . .
O21 Mn10 O62 90.7(4) . .
O23 Mn10 O62 94.4(5) . .
O21 Mn10 N5 84.7(4) . .
O23 Mn10 N5 90.3(4) . .
O62 Mn10 N5 173.9(4) . .
O21 Mn10 O47 87.3(4) . .
O23 Mn10 O47 92.4(6) . .
O62 Mn10 O47 101.0(4) . .
N5 Mn10 O47 74.9(3) . .
O21 Mn10 O49 93.0(4) . .
O23 Mn10 O49 84.7(6) . .
O62 Mn10 O49 110.1(4) . .
N5 Mn10 O49 74.2(2) . .
O47 Mn10 O49 148.9(3) . .
O63 Mn11 O26 89.1(5) . .
O63 Mn11 O28 177.5(6) . .
O26 Mn11 O28 88.7(6) . .
O63 Mn11 O22 90.0(5) . .
O26 Mn11 O22 176.1(7) . .
O28 Mn11 O22 92.1(6) . .
O63 Mn11 O51 94.2(5) . .
O26 Mn11 O51 92.4(5) . .
O28 Mn11 O51 84.8(5) . .
O22 Mn11 O51 84.0(6) . .
O63 Mn11 O64 90.4(6) . .
O26 Mn11 O64 93.2(8) . .
O28 Mn11 O64 90.8(6) . .
O22 Mn11 O64 90.6(8) . .
O51 Mn11 O64 172.8(7) . .
O63 Mn11 K2 127.6(4) . .
O26 Mn11 K2 44.4(4) . .
O28 Mn11 K2 50.0(5) . .
O22 Mn11 K2 134.5(4) . .
O51 Mn11 K2 70.3(2) . .
O64 Mn11 K2 111.0(5) . .
O30 Mn12 O24 91.5(8) . .
O30 Mn12 O29 90.3(7) . 2_655
O24 Mn12 O29 169.7(7) . 2_655
O30 Mn12 N6 176.0(6) . .
O24 Mn12 N6 86.8(7) . .
O29 Mn12 N6 92.0(7) 2_655 .
O30 Mn12 O53 99.1(7) . .
O24 Mn12 O53 93.3(6) . .
O29 Mn12 O53 96.4(7) 2_655 .
N6 Mn12 O53 77.4(4) . .
O30 Mn12 O51 107.3(6) . .
O24 Mn12 O51 83.7(5) . .
O29 Mn12 O51 86.1(6) 2_655 .
N6 Mn12 O51 76.0(3) . .
O53 Mn12 O51 153.4(6) . .
O1 P1 O2 104.7(7) . .
O1 P1 O3 113.7(7) . .
O2 P1 O3 110.8(6) . .
O1 P1 C1 108.7(8) . .
O2 P1 C1 112.1(8) . .
O3 P1 C1 106.8(8) . .
O1 P1 K1 61.0(5) . .
O2 P1 K1 48.0(6) . .
O3 P1 K1 110.1(5) . .
C1 P1 K1 142.7(6) . .
O4 P2 O6 109.6(7) . .
O4 P2 O5 111.1(6) . .
O6 P2 O5 112.8(6) . .
O4 P2 C7 105.0(7) . .
O6 P2 C7 109.2(6) . .
O5 P2 C7 108.9(7) . .
O9 P3 O8 113.3(11) . .
O9 P3 O7 112.5(8) . .
O8 P3 O7 111.2(7) . .
O9 P3 C13 102.9(12) . .
O8 P3 C13 104.4(9) . .
O7 P3 C13 112.0(11) . .
O9 P3 K1 65.8(6) . .
O8 P3 K1 126.9(7) . .
O7 P3 K1 47.0(5) . .
C13 P3 K1 128.2(7) . .
O11 P4 O12 111.4(7) . .
O11 P4 O10 110.7(7) . .
O12 P4 O10 111.1(8) . .
O11 P4 C19 108.1(6) . .
O12 P4 C19 104.9(6) . .
O10 P4 C19 110.4(6) . .
O14 P5 O15 109.1(7) . .
O14 P5 O13 114.7(7) . .
O15 P5 O13 111.7(7) . .
O14 P5 C25 110.1(7) . .
O15 P5 C25 108.6(6) . .
O13 P5 C25 102.5(6) . .
O16 P6 O17 107.7(6) . .
O16 P6 O18 114.3(6) . .
O17 P6 O18 115.1(7) . .
O16 P6 C31 103.7(8) . .
O17 P6 C31 112.2(7) . .
O18 P6 C31 103.4(8) . .
O20 P7 O21 110.6(7) . .
O20 P7 O19 113.0(6) . .
O21 P7 O19 109.8(6) . .
O20 P7 C37 105.7(6) . .
O21 P7 C37 108.9(6) . .
O19 P7 C37 108.5(7) . .
O23 P8 O24 116.3(12) . .
O23 P8 O22 109.2(9) . .
O24 P8 O22 111.1(8) . .
O23 P8 C43 108.6(8) . .
O24 P8 C43 102.1(9) . .
O22 P8 C43 109.1(12) . .
O25 P9 O27 113.8(10) . .
O25 P9 O26 113.3(7) . .
O27 P9 O26 105.7(8) . .
O25 P9 C49 108.2(8) . .
O27 P9 C49 112.2(12) . .
O26 P9 C49 103.2(12) . .
O25 P9 K2 127.5(6) . .
O27 P9 K2 61.6(6) . .
O26 P9 K2 44.2(5) . .
C49 P9 K2 122.1(7) . .
O28 P10 O30 112.2(9) . .
O28 P10 O29 104.0(10) . .
O30 P10 O29 115.3(11) . .
O28 P10 C56 113.2(13) . .
O30 P10 C56 102.1(16) . .
O29 P10 C56 110.4(14) . .
O28 P10 K2 47.2(6) . .
O30 P10 K2 110.9(8) . .
O29 P10 K2 61.9(7) . .
C56 P10 K2 146.2(15) . .
O2 K1 O2 106.0(5) . 2_655
O2 K1 O7 54.2(3) . .
O2 K1 O7 147.5(3) 2_655 .
O2 K1 O7 147.5(4) . 2_655
O2 K1 O7 54.2(3) 2_655 2_655
O7 K1 O7 155.2(5) . 2_655
O2 K1 O69 123.6(9) . .
O2 K1 O69 85.7(6) 2_655 .
O7 K1 O69 86.6(7) . .
O7 K1 O69 83.6(8) 2_655 .
O2 K1 O1 47.0(3) . .
O2 K1 O1 68.9(4) 2_655 .
O7 K1 O1 100.7(4) . .
O7 K1 O1 100.7(3) 2_655 .
O69 K1 O1 143.4(8) . .
O2 K1 O1 68.9(4) . 2_655
O2 K1 O1 47.0(3) 2_655 2_655
O7 K1 O1 100.7(3) . 2_655
O7 K1 O1 100.7(4) 2_655 2_655
O69 K1 O1 83.4(8) . 2_655
O1 K1 O1 60.1(4) . 2_655
O2 K1 O9 143.8(5) . 2_655
O2 K1 O9 99.9(4) 2_655 2_655
O7 K1 O9 110.4(4) . 2_655
O7 K1 O9 45.8(4) 2_655 2_655
O69 K1 O9 82.8(10) . 2_655
O1 K1 O9 126.0(4) . 2_655
O1 K1 O9 145.0(4) 2_655 2_655
O2 K1 O9 99.9(4) . .
O2 K1 O9 143.8(5) 2_655 .
O7 K1 O9 45.8(4) . .
O7 K1 O9 110.4(4) 2_655 .
O69 K1 O9 58.7(7) . .
O1 K1 O9 145.0(4) . .
O1 K1 O9 126.0(4) 2_655 .
O9 K1 O9 71.3(5) 2_655 .
O2 K1 P1 84.2(3) . 2_655
O2 K1 P1 23.6(2) 2_655 2_655
O7 K1 P1 125.1(3) . 2_655
O7 K1 P1 77.7(3) 2_655 2_655
O69 K1 P1 90.1(7) . 2_655
O1 K1 P1 56.3(3) . 2_655
O1 K1 P1 24.9(2) 2_655 2_655
O9 K1 P1 123.5(3) 2_655 2_655
O9 K1 P1 145.2(4) . 2_655
O2 K1 P1 23.6(2) . .
O2 K1 P1 84.2(3) 2_655 .
O7 K1 P1 77.7(3) . .
O7 K1 P1 125.1(3) 2_655 .
O69 K1 P1 132.0(9) . .
O1 K1 P1 24.9(2) . .
O1 K1 P1 56.3(3) 2_655 .
O9 K1 P1 145.2(4) 2_655 .
O9 K1 P1 123.5(3) . .
P1 K1 P1 64.7(2) 2_655 .
O2 K1 P3 76.9(2) . .
O2 K1 P3 152.1(3) 2_655 .
O7 K1 P3 22.7(3) . .
O7 K1 P3 133.5(3) 2_655 .
O69 K1 P3 70.7(6) . .
O1 K1 P3 123.2(3) . .
O1 K1 P3 113.5(2) 2_655 .
O9 K1 P3 91.9(3) 2_655 .
O9 K1 P3 23.2(3) . .
P1 K1 P3 137.84(13) 2_655 .
P1 K1 P3 100.40(13) . .
O26 K2 O26 158.0(7) . 2_655
O26 K2 O28 144.2(4) . 2_655
O26 K2 O28 55.7(4) 2_655 2_655
O26 K2 O28 55.7(4) . .
O26 K2 O28 144.2(4) 2_655 .
O28 K2 O28 99.5(6) 2_655 .
O26 K2 O27 111.1(5) . 2_655
O26 K2 O27 47.6(4) 2_655 2_655
O28 K2 O27 103.2(4) 2_655 2_655
O28 K2 O27 146.5(5) . 2_655
O26 K2 O27 47.6(4) . .
O26 K2 O27 111.1(5) 2_655 .
O28 K2 O27 146.5(5) 2_655 .
O28 K2 O27 103.2(4) . .
O27 K2 O27 69.4(5) 2_655 .
O26 K2 O70 90.4(7) . .
O26 K2 O70 83.8(8) 2_655 .
O28 K2 O70 80.6(6) 2_655 .
O28 K2 O70 120.3(9) . .
O27 K2 O70 87.8(9) 2_655 .
O27 K2 O70 66.7(7) . .
O26 K2 O29 99.2(4) . 2_655
O26 K2 O29 100.0(4) 2_655 2_655
O28 K2 O29 45.0(4) 2_655 2_655
O28 K2 O29 65.1(5) . 2_655
O27 K2 O29 145.9(5) 2_655 2_655
O27 K2 O29 127.5(4) . 2_655
O70 K2 O29 76.2(8) . 2_655
O26 K2 O29 100.0(4) . .
O26 K2 O29 99.2(4) 2_655 .
O28 K2 O29 65.1(5) 2_655 .
O28 K2 O29 45.0(4) . .
O27 K2 O29 127.5(4) 2_655 .
O27 K2 O29 145.9(5) . .
O70 K2 O29 134.4(8) . .
O29 K2 O29 58.3(7) 2_655 .
O26 K2 P9 135.8(4) . 2_655
O26 K2 P9 22.8(3) 2_655 2_655
O28 K2 P9 78.5(3) 2_655 2_655
O28 K2 P9 152.8(3) . 2_655
O27 K2 P9 24.9(3) 2_655 2_655
O27 K2 P9 91.7(3) . 2_655
O70 K2 P9 86.5(8) . 2_655
O29 K2 P9 122.5(3) 2_655 2_655
O29 K2 P9 113.3(2) . 2_655
O26 K2 P9 22.8(3) . .
O26 K2 P9 135.9(4) 2_655 .
O28 K2 P9 152.8(3) 2_655 .
O28 K2 P9 78.5(3) . .
O27 K2 P9 91.7(3) 2_655 .
O27 K2 P9 24.9(3) . .
O70 K2 P9 77.3(5) . .
O29 K2 P9 113.3(2) 2_655 .
O29 K2 P9 122.5(3) . .
P9 K2 P9 115.5(3) 2_655 .
O26 K2 P10 122.8(3) . 2_655
O26 K2 P10 77.8(3) 2_655 2_655
O28 K2 P10 22.2(3) 2_655 2_655
O28 K2 P10 79.0(4) . 2_655
O27 K2 P10 125.4(3) 2_655 2_655
O27 K2 P10 147.3(4) . 2_655
O70 K2 P10 83.8(6) . 2_655
O29 K2 P10 24.4(2) 2_655 2_655
O29 K2 P10 53.2(4) . 2_655
P9 K2 P10 100.65(15) 2_655 2_655
P9 K2 P10 137.59(16) . 2_655
P1 O1 Mn1 138.4(8) . 2_655
P1 O1 K1 94.2(5) . .
Mn1 O1 K1 116.9(6) 2_655 .
P1 O2 Mn2 137.6(7) . .
P1 O2 K1 108.4(7) . .
Mn2 O2 K1 104.0(5) . .
P1 O3 Mn1 125.7(7) . .
P2 O4 Mn1 132.2(7) . .
P2 O5 Mn2 128.4(7) . .
P2 O6 Mn4 143.9(8) . .
P3 O7 Mn2 139.9(7) . .
P3 O7 K1 110.4(7) . .
Mn2 O7 K1 103.4(5) . .
P3 O8 Mn3 134.8(8) . .
P3 O9 K1 91.0(7) . .
P4 O10 Mn4 123.8(8) . .
P4 O11 Mn5 123.8(7) . .
P4 O12 Mn6 131.9(7) . .
P5 O13 Mn6 139.1(7) . .
P5 O14 Mn5 136.8(8) . .
P5 O15 Mn7 154.2(9) . .
P6 O16 Mn6 151.2(9) . .
P6 O17 Mn8 136.2(7) . .
P6 O18 Mn7 138.2(7) . .
P7 O19 Mn8 123.7(7) . .
P7 O20 Mn7 133.9(6) . .
P7 O21 Mn10 125.7(7) . .
P8 O22 Mn11 129.5(9) . .
P8 O23 Mn10 150.3(11) . .
P8 O24 Mn12 131.3(10) . .
P9 O25 Mn9 132.5(8) . .
P9 O26 Mn11 135.9(7) . .
P9 O26 K2 113.0(7) . .
Mn11 O26 K2 107.0(6) . .
P9 O27 K2 93.5(7) . .
P10 O28 Mn11 140.7(11) . .
P10 O28 K2 110.6(7) . .
Mn11 O28 K2 99.9(6) . .
P10 O29 Mn12 136.8(12) . 2_655
P10 O29 K2 93.7(7) . .
Mn12 O29 K2 116.9(8) 2_655 .
P10 O30 Mn12 125.8(10) . .
Mn2 O55 Mn3 128.0(7) . .
Mn3 O57 Mn5 98.9(5) . .
Mn3 O57 Mn4 131.1(6) . .
Mn5 O57 Mn4 127.8(6) . .
C103 O58 Mn5 124.4(12) . .
C103 O58 Mn3 128.3(12) . .
Mn5 O58 Mn3 98.9(5) . .
C104 O61 Mn8 128.2(14) . .
C104 O61 Mn9 127.9(13) . .
Mn8 O61 Mn9 97.1(5) . .
Mn8 O62 Mn9 98.5(5) . .
Mn8 O62 Mn10 129.2(5) . .
Mn9 O62 Mn10 129.9(6) . .
Mn11 O63 Mn9 128.9(7) . .
C6 C1 C2 118.7 . .
C6 C1 P1 120.7(10) . .
C2 C1 P1 120.6(10) . .
C3 C2 C1 121.1 . .
C3 C2 H2A 119.5 . .
C1 C2 H2A 119.5 . .
C4 C3 C2 119.8 . .
C4 C3 H3A 120.1 . .
C2 C3 H3A 120.1 . .
C5 C4 C3 119.9 . .
C5 C4 H4A 120.1 . .
C3 C4 H4A 120.1 . .
C4 C5 C6 120.3 . .
C4 C5 H5A 119.9 . .
C6 C5 H5A 119.9 . .
C1 C6 C5 120.3 . .
C1 C6 H6A 119.8 . .
C5 C6 H6A 119.8 . .
C8 C7 C12 118.7 . .
C8 C7 P2 121.8(8) . .
C12 C7 P2 119.3(8) . .
C9 C8 C7 121.0 . .
C9 C8 H8A 119.5 . .
C7 C8 H8A 119.5 . .
C10 C9 C8 119.9 . .
C10 C9 H9A 120.1 . .
C8 C9 H9A 120.1 . .
C11 C10 C9 119.8 . .
C11 C10 H10G 120.1 . .
C9 C10 H10G 120.1 . .
C10 C11 C12 120.3 . .
C10 C11 H11A 119.9 . .
C12 C11 H11A 119.9 . .
C7 C12 C11 120.3 . .
C7 C12 H12A 119.8 . .
C11 C12 H12A 119.8 . .
C14 C13 C18 118.7 . .
C14 C13 P3 121.5(12) . .
C18 C13 P3 119.8(12) . .
C15 C14 C13 121.1 . .
C15 C14 H14A 119.5 . .
C13 C14 H14A 119.5 . .
C16 C15 C14 119.8 . .
C16 C15 H15A 120.1 . .
C14 C15 H15A 120.1 . .
C17 C16 C15 119.8 . .
C17 C16 H16A 120.1 . .
C15 C16 H16A 120.1 . .
C16 C17 C18 120.3 . .
C16 C17 H17A 119.9 . .
C18 C17 H17A 119.9 . .
C13 C18 C17 120.3 . .
C13 C18 H18A 119.8 . .
C17 C18 H18A 119.8 . .
C24 C19 C20 118.6 . .
C24 C19 P4 121.2(4) . .
C20 C19 P4 120.0(4) . .
C21 C20 C19 121.1 . .
C21 C20 H20A 119.5 . .
C19 C20 H20A 119.5 . .
C22 C21 C20 119.9 . .
C22 C21 H21A 120.1 . .
C20 C21 H21A 120.1 . .
C23 C22 C21 119.8 . .
C23 C22 H22A 120.1 . .
C21 C22 H22A 120.1 . .
C22 C23 C24 120.3 . .
C22 C23 H23A 119.9 . .
C24 C23 H23A 119.9 . .
C19 C24 C23 120.3 . .
C19 C24 H24A 119.8 . .
C23 C24 H24A 119.8 . .
C30 C25 C26 118.7 . .
C30 C25 P5 121.3(6) . .
C26 C25 P5 120.0(6) . .
C27 C26 C25 121.0 . .
C27 C26 H26A 119.5 . .
C25 C26 H26A 119.5 . .
C28 C27 C26 119.8 . .
C28 C27 H27A 120.1 . .
C26 C27 H27A 120.1 . .
C29 C28 C27 119.9 . .
C29 C28 H28A 120.1 . .
C27 C28 H28A 120.1 . .
C28 C29 C30 120.3 . .
C28 C29 H29A 119.9 . .
C30 C29 H29A 119.9 . .
C25 C30 C29 120.3 . .
C25 C30 H30A 119.8 . .
C29 C30 H30A 119.8 . .
C36 C31 C32 118.6 . .
C36 C31 P6 122.1(9) . .
C32 C31 P6 119.2(9) . .
C33 C32 C31 121.1 . .
C33 C32 H32A 119.5 . .
C31 C32 H32A 119.5 . .
C34 C33 C32 119.8 . .
C34 C33 H33A 120.1 . .
C32 C33 H33A 120.1 . .
C35 C34 C33 119.8 . .
C35 C34 H34A 120.1 . .
C33 C34 H34A 120.1 . .
C34 C35 C36 120.3 . .
C34 C35 H35A 119.9 . .
C36 C35 H35A 119.9 . .
C31 C36 C35 120.4 . .
C31 C36 H36A 119.8 . .
C35 C36 H36A 119.8 . .
C38 C37 C42 118.7 . .
C38 C37 P7 121.4(8) . .
C42 C37 P7 119.8(8) . .
C39 C38 C37 121.1 . .
C39 C38 H38A 119.5 . .
C37 C38 H38A 119.5 . .
C40 C39 C38 119.8 . .
C40 C39 H39A 120.1 . .
C38 C39 H39A 120.1 . .
C41 C40 C39 119.8 . .
C41 C40 H40A 120.1 . .
C39 C40 H40A 120.1 . .
C40 C41 C42 120.3 . .
C40 C41 H41A 119.9 . .
C42 C41 H41A 119.9 . .
C37 C42 C41 120.3 . .
C37 C42 H42A 119.8 . .
C41 C42 H42A 119.8 . .
C44 C43 C48 118.7 . .
C44 C43 P8 123.7(16) . .
C48 C43 P8 117.6(16) . .
C45 C44 C43 121.1 . .
C45 C44 H44A 119.5 . .
C43 C44 H44A 119.5 . .
C46 C45 C44 119.9 . .
C46 C45 H45A 120.1 . .
C44 C45 H45A 120.1 . .
C47 C46 C45 119.8 . .
C47 C46 H46A 120.1 . .
C45 C46 H46A 120.1 . .
C46 C47 C48 120.3 . .
C46 C47 H47A 119.9 . .
C48 C47 H47A 119.9 . .
C43 C48 C47 120.3 . .
C43 C48 H48A 119.9 . .
C47 C48 H48A 119.9 . .
C50 C49 C54 118.7 . .
C50 C49 P9 117.6(12) . .
C54 C49 P9 123.4(12) . .
C51 C50 C49 121.1 . .
C51 C50 H50A 119.5 . .
C49 C50 H50A 119.5 . .
C52 C51 C50 119.8 . .
C52 C51 H51A 120.1 . .
C50 C51 H51A 120.1 . .
C53 C52 C51 119.8 . .
C53 C52 H52A 120.1 . .
C51 C52 H52A 120.1 . .
C52 C53 C54 120.3 . .
C52 C53 H53A 119.9 . .
C54 C53 H53A 119.9 . .
C49 C54 C53 120.3 . .
C49 C54 H54A 119.8 . .
C53 C54 H54A 119.8 . .
C56 C55 C60 118.7 . .
C56 C55 H55A 120.7 . .
C60 C55 H55A 120.7 . .
C57 C56 C55 121.1 . .
C57 C56 P10 115(2) . .
C55 C56 P10 124(2) . .
C58 C57 C56 119.8 . .
C58 C57 H57A 120.1 . .
C56 C57 H57A 120.1 . .
C59 C58 C57 119.9 . .
C59 C58 H58A 120.1 . .
C57 C58 H58A 120.1 . .
C58 C59 C60 120.3 . .
C58 C59 H59A 119.9 . .
C60 C59 H59A 119.9 . .
C55 C60 C59 120.3 . .
C55 C60 H60A 119.9 . .
C59 C60 H60A 119.9 . .
C66 N1 C62 120.0 . .
C66 N1 Mn1 119.93(17) . .
C62 N1 Mn1 119.83(17) . .
C61 O31 Mn1 119.60(16) . .
C67 O33 Mn1 116.95(16) . .
C67 O33 Mn2 129.47(19) . .
Mn1 O33 Mn2 109.5(3) . .
C67 O34 Mn3 130.15(19) . .
O32 C61 O31 130.0 . .
O32 C61 C62 120.1 . .
O31 C61 C62 109.8 . .
C63 C62 N1 120.0 . .
C63 C62 C61 125.6 . .
N1 C62 C61 114.4 . .
C62 C63 C64 120.0 . .
C62 C63 H63A 120.0 . .
C64 C63 H63A 120.0 . .
C65 C64 C63 120.0 . .
C65 C64 H64A 120.0 . .
C63 C64 H64A 120.0 . .
C66 C65 C64 120.0 . .
C66 C65 H65A 120.0 . .
C64 C65 H65A 120.0 . .
C65 C66 N1 120.0 . .
C65 C66 C67 124.5 . .
N1 C66 C67 115.5 . .
O34 C67 O33 127.4 . .
O34 C67 C66 120.7 . .
O33 C67 C66 111.9 . .
C73 N2 C69 118.4(9) . .
C73 N2 Mn4 121.4(9) . .
C69 N2 Mn4 119.85(16) . .
C68 O37 Mn4 119.97(15) . .
C74 O35 Mn4 116.5(10) . .
O38 C68 O37 130.0 . .
O38 C68 C69 120.2 . .
O37 C68 C69 109.8 . .
C70 C69 N2 120.0 . .
C70 C69 C68 125.6 . .
N2 C69 C68 114.4 . .
C71 C70 C69 120.6(10) . .
C71 C70 H70A 119.7 . .
C69 C70 H70A 119.7 . .
C70 C71 C72 123.2(19) . .
C70 C71 H71A 118.4 . .
C72 C71 H71A 118.4 . .
C71 C72 C73 114(2) . .
C71 C72 H72A 122.9 . .
C73 C72 H72A 122.9 . .
N2 C73 C72 123.6(18) . .
N2 C73 C74 114.5(17) . .
C72 C73 C74 122(2) . .
O36 C74 O35 124.6(17) . .
O36 C74 C73 120.3(18) . .
O35 C74 C73 112.9(18) . .
C76 N3 C80 120.0 . .
C76 N3 Mn6 120.7(2) . .
C80 N3 Mn6 119.3(2) . .
C75 O39 Mn6 119.62(19) . .
C75 O39 Mn5 116.1(3) . .
Mn6 O39 Mn5 115.7(3) . .
C75 O40 Mn3 122.3(3) . .
C81 O41 Mn6 116.86(17) . .
O40 C75 O39 130.0 . .
O40 C75 C76 120.2 . .
O39 C75 C76 109.8 . .
N3 C76 C77 120.0 . .
N3 C76 C75 114.4 . .
C77 C76 C75 125.5 . .
C76 C77 C78 120.0 . .
C76 C77 H77A 120.0 . .
C78 C77 H77A 120.0 . .
C79 C78 C77 120.0 . .
C79 C78 H78A 120.0 . .
C77 C78 H78A 120.0 . .
C78 C79 C80 120.0 . .
C78 C79 H79A 120.0 . .
C80 C79 H79A 120.0 . .
N3 C80 C79 120.0 . .
N3 C80 C81 115.5 . .
C79 C80 C81 124.5 . .
O42 C81 O41 127.4 . .
O42 C81 C80 120.7 . .
O41 C81 C80 111.8 . .
C83 N4 C87 120.0 . .
C83 N4 Mn7 121.73(18) . .
C87 N4 Mn7 118.21(18) . .
C82 O45 Mn7 119.16(17) . .
C82 O45 Mn8 121.6(3) . .
Mn7 O45 Mn8 117.3(3) . .
C82 O46 Mn9 121.0(3) . .
C88 O43 Mn7 116.21(17) . .
O46 C82 O45 130.0 . .
O46 C82 C83 120.2 . .
O45 C82 C83 109.8 . .
C84 C83 N4 120.0 . .
C84 C83 C82 125.6 . .
N4 C83 C82 114.4 . .
C83 C84 C85 120.0 . .
C83 C84 H84A 120.0 . .
C85 C84 H84A 120.0 . .
C86 C85 C84 120.0 . .
C86 C85 H85A 120.0 . .
C84 C85 H85A 120.0 . .
C87 C86 C85 120.0 . .
C87 C86 H86A 120.0 . .
C85 C86 H86A 120.0 . .
C86 C87 N4 120.0 . .
C86 C87 C88 124.5 . .
N4 C87 C88 115.5 . .
O44 C88 O43 127.4 . .
O44 C88 C87 120.7 . .
O43 C88 C87 111.8 . .
C94 N5 C90 120.0 . .
C94 N5 Mn10 118.6(3) . .
C90 N5 Mn10 120.9(3) . .
C89 O49 Mn10 119.99(19) . .
C95 O47 Mn10 118.15(17) . .
O50 C89 O49 130.0 . .
O50 C89 C90 120.2 . .
O49 C89 C90 109.8 . .
C91 C90 N5 120.0 . .
C91 C90 C89 125.6 . .
N5 C90 C89 114.4 . .
C90 C91 C92 120.0 . .
C90 C91 H91A 120.0 . .
C92 C91 H91A 120.0 . .
C93 C92 C91 120.0 . .
C93 C92 H92A 120.0 . .
C91 C92 H92A 120.0 . .
C94 C93 C92 120.0 . .
C94 C93 H93A 120.0 . .
C92 C93 H93A 120.0 . .
C93 C94 N5 120.0 . .
C93 C94 C95 124.5 . .
N5 C94 C95 115.5 . .
O48 C95 O47 127.4 . .
O48 C95 C94 120.8 . .
O47 C95 C94 111.9 . .
C101 N6 C97 120.0 . .
C101 N6 Mn12 118.3(3) . .
C97 N6 Mn12 121.6(3) . .
C96 O51 Mn12 117.9(3) . .
C96 O51 Mn11 125.7(4) . .
Mn12 O51 Mn11 113.4(4) . .
C96 O52 Mn9 124.6(4) . .
C102 O53 Mn12 115.8(3) . .
O52 C96 O51 130.0 . .
O52 C96 C97 120.2 . .
O51 C96 C97 109.8 . .
N6 C97 C98 120.0 . .
N6 C97 C96 114.4 . .
C98 C97 C96 125.5 . .
C97 C98 C99 120.0 . .
C97 C98 H98A 120.0 . .
C99 C98 H98A 120.0 . .
C100 C99 C98 120.0 . .
C100 C99 H99A 120.0 . .
C98 C99 H99A 120.0 . .
C99 C100 C101 120.0 . .
C99 C100 H10H 120.0 . .
C101 C100 H10H 120.0 . .
N6 C101 C100 120.0 . .
N6 C101 C102 115.5 . .
C100 C101 C102 124.5 . .
O54 C102 O53 127.4 . .
O54 C102 C101 120.7 . .
O53 C102 C101 111.8 . .
O58 C103 H10A 109.5 . .
O58 C103 H10B 109.5 . .
H10A C103 H10B 109.5 . .
O58 C103 H10C 109.5 . .
H10A C103 H10C 109.5 . .
H10B C103 H10C 109.5 . .
O61 C104 H10D 109.5 . .
O61 C104 H10E 109.5 . .
H10D C104 H10E 109.5 . .
O61 C104 H10F 109.5 . .
H10D C104 H10F 109.5 . .
H10E C104 H10F 109.5 . .
O68A Mn13 O65 86.7 . .
O68A Mn13 O68 93.3 . .
O65 Mn13 O68 86.7 . .
O68A Mn13 O66 93.3 . .
O65 Mn13 O66 179.98(6) . .
O68 Mn13 O66 93.3 . .
O68A Mn13 O67 86.7 . .
O65 Mn13 O67 93.3 . .
O68 Mn13 O67 180.0 . .
O66 Mn13 O67 86.7 . .
O68A Mn13 O67A 179.98(6) . .
O65 Mn13 O67A 93.3 . .
O68 Mn13 O67A 86.7 . .
O66 Mn13 O67A 86.7 . .
O67 Mn13 O67A 93.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O4 1.857(12) .
Mn1 O1 1.880(12) 2_655
Mn1 O3 1.891(12) .
Mn1 N1 1.974(6) .
Mn1 O31 2.163(6) .
Mn1 O33 2.225(6) .
Mn2 O55 1.859(11) .
Mn2 O7 1.875(13) .
Mn2 O2 1.910(11) .
Mn2 O5 1.918(11) .
Mn2 O56 2.221(15) .
Mn2 O33 2.319(7) .
Mn2 K1 3.793(4) .
Mn3 O57 1.887(10) .
Mn3 O8 1.888(12) .
Mn3 O58 1.907(12) .
Mn3 O55 1.951(12) .
Mn3 O34 2.207(7) .
Mn3 O40 2.246(8) .
Mn3 Mn5 2.871(4) .
Mn4 O57 1.894(11) .
Mn4 O10 1.913(12) .
Mn4 O6 1.914(11) .
Mn4 N2 1.984(6) .
Mn4 O37 2.160(5) .
Mn4 O35 2.234(6) .
Mn5 O58 1.870(11) .
Mn5 O57 1.891(11) .
Mn5 O14 1.911(11) .
Mn5 O11 1.956(11) .
Mn5 O59 2.244(14) .
Mn5 O39 2.319(7) .
Mn6 O13 1.851(13) .
Mn6 O12 1.877(12) .
Mn6 O16 1.882(12) .
Mn6 N3 1.978(7) .
Mn6 O39 2.186(7) .
Mn6 O41 2.207(8) .
Mn7 O18 1.865(13) .
Mn7 O15 1.878(11) .
Mn7 O20 1.894(11) .
Mn7 N4 1.980(6) .
Mn7 O43 2.185(6) .
Mn7 O45 2.224(6) .
Mn8 O19 1.878(11) .
Mn8 O17 1.892(12) .
Mn8 O62 1.895(11) .
Mn8 O61 1.908(11) .
Mn8 O60 2.169(12) .
Mn8 O45 2.272(6) .
Mn8 Mn9 2.872(4) .
Mn9 O62 1.898(10) .
Mn9 O25 1.901(12) .
Mn9 O61 1.925(12) .
Mn9 O63 1.935(13) .
Mn9 O52 2.195(9) .
Mn9 O46 2.262(7) .
Mn10 O21 1.903(10) .
Mn10 O23 1.904(11) .
Mn10 O62 1.910(11) .
Mn10 N5 2.005(7) .
Mn10 O47 2.193(9) .
Mn10 O49 2.214(9) .
Mn11 O63 1.871(11) .
Mn11 O26 1.880(15) .
Mn11 O28 1.916(13) .
Mn11 O22 1.960(17) .
Mn11 O51 2.218(8) .
Mn11 O64 2.294(17) .
Mn11 K2 3.758(4) .
Mn12 O30 1.83(2) .
Mn12 O24 1.886(13) .
Mn12 O29 1.900(15) 2_655
Mn12 N6 1.919(11) .
Mn12 O53 2.158(10) .
Mn12 O51 2.205(8) .
P1 O1 1.531(12) .
P1 O2 1.532(12) .
P1 O3 1.538(11) .
P1 C1 1.748(14) .
P1 K1 3.633(8) .
P2 O4 1.514(13) .
P2 O6 1.557(10) .
P2 O5 1.563(11) .
P2 C7 1.764(11) .
P3 O9 1.460(19) .
P3 O8 1.496(13) .
P3 O7 1.525(13) .
P3 C13 1.702(17) .
P3 K1 3.708(6) .
P4 O11 1.489(13) .
P4 O12 1.539(13) .
P4 O10 1.539(13) .
P4 C19 1.745(9) .
P5 O14 1.500(12) .
P5 O15 1.505(12) .
P5 O13 1.545(14) .
P5 C25 1.797(12) .
P6 O16 1.521(13) .
P6 O17 1.536(11) .
P6 O18 1.554(13) .
P6 C31 1.735(11) .
P7 O20 1.491(11) .
P7 O21 1.549(12) .
P7 O19 1.557(12) .
P7 C37 1.757(9) .
P8 O23 1.488(14) .
P8 O24 1.483(18) .
P8 O22 1.54(2) .
P8 C43 1.778(16) .
P9 O25 1.529(13) .
P9 O27 1.530(17) .
P9 O26 1.530(15) .
P9 C49 1.828(18) .
P9 K2 3.632(6) .
P10 O28 1.505(16) .
P10 O30 1.52(2) .
P10 O29 1.545(15) .
P10 C56 1.65(2) .
P10 K2 3.727(10) .
K1 O2 2.846(15) .
K1 O2 2.847(15) 2_655
K1 O7 2.890(13) .
K1 O7 2.890(13) 2_655
K1 O69 3.13(4) .
K1 O1 3.185(14) .
K1 O1 3.185(14) 2_655
K1 O9 3.383(16) 2_655
K1 O9 3.383(16) .
K1 P1 3.633(8) 2_655
K2 O26 2.751(12) .
K2 O26 2.751(12) 2_655
K2 O28 2.921(16) 2_655
K2 O28 2.921(16) .
K2 O27 3.201(15) 2_655
K2 O27 3.201(15) .
K2 O70 3.26(4) .
K2 O29 3.294(19) 2_655
K2 O29 3.294(19) .
K2 P9 3.632(6) 2_655
K2 P10 3.727(10) 2_655
O1 Mn1 1.880(12) 2_655
O29 Mn12 1.900(15) 2_655
O58 C103 1.46(2) .
O61 C104 1.33(2) .
C1 C6 1.3926 .
C1 C2 1.3927 .
C2 C3 1.3877 .
C2 H2A 0.9500 .
C3 C4 1.3860 .
C3 H3A 0.9500 .
C4 C5 1.3843 .
C4 H4A 0.9500 .
C5 C6 1.3938 .
C5 H5A 0.9500 .
C6 H6A 0.9500 .
C7 C8 1.3926 .
C7 C12 1.3930 .
C8 C9 1.3876 .
C8 H8A 0.9500 .
C9 C10 1.3855 .
C9 H9A 0.9500 .
C10 C11 1.3847 .
C10 H10G 0.9500 .
C11 C12 1.3941 .
C11 H11A 0.9500 .
C12 H12A 0.9500 .
C13 C14 1.3921 .
C13 C18 1.3930 .
C14 C15 1.3880 .
C14 H14A 0.9500 .
C15 C16 1.3855 .
C15 H15A 0.9500 .
C16 C17 1.3847 .
C16 H16A 0.9500 .
C17 C18 1.3940 .
C17 H17A 0.9500 .
C18 H18A 0.9500 .
C19 C24 1.3928 .
C19 C20 1.3934 .
C20 C21 1.3865 .
C20 H20A 0.9500 .
C21 C22 1.3851 .
C21 H21A 0.9500 .
C22 C23 1.3844 .
C22 H22A 0.9500 .
C23 C24 1.3940 .
C23 H23A 0.9500 .
C24 H24A 0.9500 .
C25 C30 1.3924 .
C25 C26 1.3929 .
C26 C27 1.3876 .
C26 H26A 0.9500 .
C27 C28 1.3852 .
C27 H27A 0.9500 .
C28 C29 1.3836 .
C28 H28A 0.9500 .
C29 C30 1.3946 .
C29 H29A 0.9500 .
C30 H30A 0.9500 .
C31 C36 1.3925 .
C31 C32 1.3929 .
C32 C33 1.3876 .
C32 H32A 0.9500 .
C33 C34 1.3850 .
C33 H33A 0.9500 .
C34 C35 1.3847 .
C34 H34A 0.9500 .
C35 C36 1.3941 .
C35 H35A 0.9500 .
C36 H36A 0.9500 .
C37 C38 1.3923 .
C37 C42 1.3930 .
C38 C39 1.3882 .
C38 H38A 0.9500 .
C39 C40 1.3853 .
C39 H39A 0.9500 .
C40 C41 1.3844 .
C40 H40A 0.9500 .
C41 C42 1.3943 .
C41 H41A 0.9500 .
C42 H42A 0.9500 .
C43 C44 1.3920 .
C43 C48 1.3931 .
C44 C45 1.3873 .
C44 H44A 0.9500 .
C45 C46 1.3851 .
C45 H45A 0.9500 .
C46 C47 1.3849 .
C46 H46A 0.9500 .
C47 C48 1.3938 .
C47 H47A 0.9500 .
C48 H48A 0.9500 .
C49 C50 1.3920 .
C49 C54 1.3930 .
C50 C51 1.3876 .
C50 H50A 0.9500 .
C51 C52 1.3850 .
C51 H51A 0.9500 .
C52 C53 1.3845 .
C52 H52A 0.9500 .
C53 C54 1.3942 .
C53 H53A 0.9500 .
C54 H54A 0.9500 .
C55 C56 1.3921 .
C55 C60 1.3932 .
C55 H55A 0.9500 .
C56 C57 1.3878 .
C57 C58 1.3857 .
C57 H57A 0.9500 .
C58 C59 1.3840 .
C58 H58A 0.9500 .
C59 C60 1.3941 .
C59 H59A 0.9500 .
C60 H60A 0.9500 .
N1 C66 1.3902 .
N1 C62 1.3902 .
O31 C61 1.3040 .
O32 C61 1.1634 .
O33 C67 1.2899 .
O34 C67 1.2041 .
C61 C62 1.5314 .
C62 C63 1.3896 .
C63 C64 1.3904 .
C63 H63A 0.9500 .
C64 C65 1.3903 .
C64 H64A 0.9500 .
C65 C66 1.3894 .
C65 H65A 0.9500 .
C66 C67 1.4665 .
N2 C73 1.34(2) .
N2 C69 1.3902 .
O37 C68 1.3037 .
O38 C68 1.1638 .
O35 C74 1.27(2) .
O36 C74 1.26(2) .
C68 C69 1.5309 .
C69 C70 1.3900 .
C70 C71 1.31(3) .
C70 H70A 0.9500 .
C71 C72 1.42(3) .
C71 H71A 0.9500 .
C72 C73 1.43(3) .
C72 H72A 0.9500 .
C73 C74 1.50(3) .
N3 C76 1.3895 .
N3 C80 1.3902 .
O39 C75 1.3033 .
O40 C75 1.1631 .
O41 C81 1.2898 .
O42 C81 1.2042 .
C75 C76 1.5309 .
C76 C77 1.3899 .
C77 C78 1.3903 .
C77 H77A 0.9500 .
C78 C79 1.3890 .
C78 H78A 0.9500 .
C79 C80 1.3902 .
C79 H79A 0.9500 .
C80 C81 1.4665 .
N4 C83 1.3901 .
N4 C87 1.3903 .
O45 C82 1.3039 .
O46 C82 1.1633 .
O43 C88 1.2898 .
O44 C88 1.2043 .
C82 C83 1.5302 .
C83 C84 1.3901 .
C84 C85 1.3904 .
C84 H84A 0.9500 .
C85 C86 1.3901 .
C85 H85A 0.9500 .
C86 C87 1.3898 .
C86 H86A 0.9500 .
C87 C88 1.4665 .
N5 C94 1.3900 .
N5 C90 1.3903 .
O49 C89 1.3033 .
O50 C89 1.1635 .
O47 C95 1.2905 .
O48 C95 1.2044 .
C89 C90 1.5311 .
C90 C91 1.3897 .
C91 C92 1.3903 .
C91 H91A 0.9500 .
C92 C93 1.3899 .
C92 H92A 0.9500 .
C93 C94 1.3898 .
C93 H93A 0.9500 .
C94 C95 1.4662 .
N6 C101 1.3898 .
N6 C97 1.3900 .
O51 C96 1.3035 .
O52 C96 1.1635 .
O53 C102 1.2897 .
O54 C102 1.2042 .
C96 C97 1.5310 .
C97 C98 1.3903 .
C98 C99 1.3906 .
C98 H98A 0.9500 .
C99 C100 1.3897 .
C99 H99A 0.9500 .
C100 C101 1.3900 .
C100 H10H 0.9500 .
C101 C102 1.4667 .
C103 H10A 0.9800 .
C103 H10B 0.9800 .
C103 H10C 0.9800 .
C104 H10D 0.9800 .
C104 H10E 0.9800 .
C104 H10F 0.9800 .
Mn13 O68A 2.1743 .
Mn13 O65 2.1745 .
Mn13 O68 2.1745 .
Mn13 O66 2.1747 .
Mn13 O67 2.1748 .
Mn13 O67A 2.1750 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 P1 O1 Mn1 -160.5(12) . 2_655
O3 P1 O1 Mn1 -39.4(15) . 2_655
C1 P1 O1 Mn1 79.5(14) . 2_655
K1 P1 O1 Mn1 -140.0(15) . 2_655
O2 P1 O1 K1 -20.5(7) . .
O3 P1 O1 K1 100.6(6) . .
C1 P1 O1 K1 -140.5(6) . .
O1 P1 O2 Mn2 162.3(12) . .
O3 P1 O2 Mn2 39.3(16) . .
C1 P1 O2 Mn2 -80.0(14) . .
K1 P1 O2 Mn2 138.0(16) . .
O1 P1 O2 K1 24.4(8) . .
O3 P1 O2 K1 -98.7(7) . .
C1 P1 O2 K1 142.1(7) . .
O1 P1 O3 Mn1 -83.5(9) . .
O2 P1 O3 Mn1 34.2(11) . .
C1 P1 O3 Mn1 156.6(8) . .
K1 P1 O3 Mn1 -17.3(9) . .
O4 Mn1 O3 P1 -117.4(8) . .
O1 Mn1 O3 P1 51.8(9) 2_655 .
O31 Mn1 O3 P1 146.4(7) . .
O33 Mn1 O3 P1 -34.1(9) . .
O6 P2 O4 Mn1 104.9(10) . .
O5 P2 O4 Mn1 -20.4(12) . .
C7 P2 O4 Mn1 -137.9(10) . .
O1 Mn1 O4 P2 -44(3) 2_655 .
O3 Mn1 O4 P2 65.3(10) . .
N1 Mn1 O4 P2 -116.4(10) . .
O31 Mn1 O4 P2 167.7(10) . .
O33 Mn1 O4 P2 -41.7(10) . .
O4 P2 O5 Mn2 70.4(10) . .
O6 P2 O5 Mn2 -53.1(11) . .
C7 P2 O5 Mn2 -174.5(8) . .
O4 P2 O6 Mn4 177.2(10) . .
O5 P2 O6 Mn4 -58.5(13) . .
C7 P2 O6 Mn4 62.7(12) . .
O9 P3 O7 Mn2 -152.6(16) . .
O8 P3 O7 Mn2 -24.4(19) . .
C13 P3 O7 Mn2 92.0(16) . .
K1 P3 O7 Mn2 -145.7(19) . .
O9 P3 O7 K1 -6.9(13) . .
O8 P3 O7 K1 121.3(8) . .
C13 P3 O7 K1 -122.3(9) . .
O55 Mn2 O7 P3 -4.4(16) . .
O2 Mn2 O7 P3 174.9(16) . .
O56 Mn2 O7 P3 -94.4(16) . .
O33 Mn2 O7 P3 89.4(15) . .
K1 Mn2 O7 P3 147.1(19) . .
O55 Mn2 O7 K1 -151.5(6) . .
O2 Mn2 O7 K1 27.8(6) . .
O56 Mn2 O7 K1 118.4(5) . .
O33 Mn2 O7 K1 -57.7(4) . .
O9 P3 O8 Mn3 142.1(14) . .
O7 P3 O8 Mn3 14.3(18) . .
C13 P3 O8 Mn3 -106.7(16) . .
K1 P3 O8 Mn3 65.6(17) . .
O58 Mn3 O8 P3 -166.0(15) . .
O55 Mn3 O8 P3 16.7(15) . .
O34 Mn3 O8 P3 -80.9(15) . .
O40 Mn3 O8 P3 100.6(14) . .
Mn5 Mn3 O8 P3 -175.1(10) . .
O8 P3 O9 K1 -121.6(7) . .
O7 P3 O9 K1 5.5(10) . .
C13 P3 O9 K1 126.3(8) . .
O11 P4 O10 Mn4 -28.6(10) . .
O12 P4 O10 Mn4 -153.0(8) . .
C19 P4 O10 Mn4 91.0(9) . .
O12 P4 O11 Mn5 79.7(9) . .
O10 P4 O11 Mn5 -44.5(9) . .
C19 P4 O11 Mn5 -165.5(6) . .
O11 P4 O12 Mn6 -40.9(13) . .
O10 P4 O12 Mn6 83.0(12) . .
C19 P4 O12 Mn6 -157.6(9) . .
O13 Mn6 O12 P4 74.0(11) . .
N3 Mn6 O12 P4 -97.5(11) . .
O39 Mn6 O12 P4 -22.2(11) . .
O41 Mn6 O12 P4 -172.7(11) . .
O14 P5 O13 Mn6 23.5(14) . .
O15 P5 O13 Mn6 -101.2(12) . .
C25 P5 O13 Mn6 142.7(11) . .
O12 Mn6 O13 P5 -99.7(12) . .
O16 Mn6 O13 P5 82.6(12) . .
O39 Mn6 O13 P5 -10.3(12) . .
O41 Mn6 O13 P5 173.3(10) . .
O15 P5 O14 Mn5 150.8(10) . .
O13 P5 O14 Mn5 24.7(13) . .
C25 P5 O14 Mn5 -90.2(11) . .
O14 P5 O15 Mn7 -97.9(19) . .
O13 P5 O15 Mn7 30(2) . .
C25 P5 O15 Mn7 142.1(17) . .
O18 Mn7 O15 P5 -19.0(19) . .
N4 Mn7 O15 P5 150.2(19) . .
O43 Mn7 O15 P5 -133.6(19) . .
O45 Mn7 O15 P5 77.8(19) . .
O17 P6 O16 Mn6 -117.4(15) . .
O18 P6 O16 Mn6 11.8(18) . .
C31 P6 O16 Mn6 123.5(16) . .
O13 Mn6 O16 P6 -1.2(16) . .
N3 Mn6 O16 P6 170.3(16) . .
O39 Mn6 O16 P6 95.2(15) . .
O41 Mn6 O16 P6 -114.5(16) . .
O16 P6 O17 Mn8 150.5(11) . .
O18 P6 O17 Mn8 21.8(14) . .
C31 P6 O17 Mn8 -96.0(13) . .
O19 Mn8 O17 P6 35.8(12) . .
O61 Mn8 O17 P6 -140.3(12) . .
O60 Mn8 O17 P6 127.6(12) . .
O45 Mn8 O17 P6 -52.9(12) . .
Mn9 Mn8 O17 P6 -128.7(9) . .
O16 P6 O18 Mn7 -97.8(11) . .
O17 P6 O18 Mn7 27.6(13) . .
C31 P6 O18 Mn7 150.2(10) . .
O15 Mn7 O18 P6 86.6(10) . .
O20 Mn7 O18 P6 -100.0(10) . .
N4 Mn7 O18 P6 17(3) . .
O43 Mn7 O18 P6 170.0(9) . .
O45 Mn7 O18 P6 -16.1(10) . .
O20 P7 O19 Mn8 76.8(9) . .
O21 P7 O19 Mn8 -47.3(9) . .
C37 P7 O19 Mn8 -166.3(7) . .
O17 Mn8 O19 P7 -118.9(8) . .
O62 Mn8 O19 P7 57.3(8) . .
O60 Mn8 O19 P7 151.8(8) . .
O45 Mn8 O19 P7 -29.7(7) . .
Mn9 Mn8 O19 P7 45.4(9) . .
O21 P7 O20 Mn7 87.4(11) . .
O19 P7 O20 Mn7 -36.2(12) . .
C37 P7 O20 Mn7 -154.8(9) . .
O18 Mn7 O20 P7 70.5(10) . .
N4 Mn7 O20 P7 -99.3(10) . .
O43 Mn7 O20 P7 -174.8(10) . .
O45 Mn7 O20 P7 -25.4(10) . .
O20 P7 O21 Mn10 -151.5(7) . .
O19 P7 O21 Mn10 -26.0(9) . .
C37 P7 O21 Mn10 92.7(8) . .
O23 P8 O22 Mn11 -58.6(12) . .
O24 P8 O22 Mn11 71.1(13) . .
C43 P8 O22 Mn11 -177.1(9) . .
O24 P8 O23 Mn10 172.5(16) . .
O22 P8 O23 Mn10 -60.7(19) . .
C43 P8 O23 Mn10 58(2) . .
O23 P8 O24 Mn12 97.5(17) . .
O22 P8 O24 Mn12 -28.3(19) . .
C43 P8 O24 Mn12 -144.5(16) . .
O30 Mn12 O24 P8 75.1(17) . .
O29 Mn12 O24 P8 -25(7) 2_655 .
N6 Mn12 O24 P8 -108.4(16) . .
O53 Mn12 O24 P8 174.3(16) . .
O51 Mn12 O24 P8 -32.2(16) . .
O27 P9 O25 Mn9 138.4(11) . .
O26 P9 O25 Mn9 17.7(15) . .
C49 P9 O25 Mn9 -96.1(15) . .
K2 P9 O25 Mn9 66.9(14) . .
O25 P9 O26 Mn11 -32.8(17) . .
O27 P9 O26 Mn11 -158.1(13) . .
C49 P9 O26 Mn11 84.0(14) . .
K2 P9 O26 Mn11 -153.3(17) . .
O25 P9 O26 K2 120.5(8) . .
O27 P9 O26 K2 -4.8(12) . .
C49 P9 O26 K2 -122.8(9) . .
O63 Mn11 O26 P9 1.9(13) . .
O28 Mn11 O26 P9 -179.3(14) . .
O51 Mn11 O26 P9 96.0(13) . .
O64 Mn11 O26 P9 -88.5(13) . .
K2 Mn11 O26 P9 154.3(16) . .
O63 Mn11 O26 K2 -152.5(6) . .
O28 Mn11 O26 K2 26.4(6) . .
O51 Mn11 O26 K2 -58.3(5) . .
O64 Mn11 O26 K2 117.1(5) . .
O25 P9 O27 K2 -121.2(7) . .
O26 P9 O27 K2 3.8(9) . .
C49 P9 O27 K2 115.5(10) . .
O30 P10 O28 Mn11 39.9(19) . .
O29 P10 O28 Mn11 165.2(15) . .
C56 P10 O28 Mn11 -75(2) . .
K2 P10 O28 Mn11 138.4(19) . .
O30 P10 O28 K2 -98.4(10) . .
O29 P10 O28 K2 26.8(12) . .
C56 P10 O28 K2 146.7(15) . .
O28 P10 O29 Mn12 -159.0(17) . 2_655
O30 P10 O29 Mn12 -36(2) . 2_655
C56 P10 O29 Mn12 79(2) . 2_655
K2 P10 O29 Mn12 -137(2) . 2_655
O28 P10 O29 K2 -22.1(9) . .
O30 P10 O29 K2 101.2(10) . .
C56 P10 O29 K2 -143.8(15) . .
O28 P10 O30 Mn12 28.5(15) . .
O29 P10 O30 Mn12 -90.3(13) . .
C56 P10 O30 Mn12 150.0(13) . .
K2 P10 O30 Mn12 -22.5(13) . .
O24 Mn12 O30 P10 -112.8(12) . .
O29 Mn12 O30 P10 57.1(12) 2_655 .
O53 Mn12 O30 P10 153.6(11) . .
O51 Mn12 O30 P10 -28.9(13) . .
O7 Mn2 O55 Mn3 52.4(8) . .
O5 Mn2 O55 Mn3 -124.6(8) . .
O56 Mn2 O55 Mn3 145.8(8) . .
O33 Mn2 O55 Mn3 -38.1(7) . .
K1 Mn2 O55 Mn3 25.0(9) . .
O58 Mn3 O57 Mn5 -9.8(6) . .
O55 Mn3 O57 Mn5 167.4(6) . .
O34 Mn3 O57 Mn5 -95.0(5) . .
O40 Mn3 O57 Mn5 83.9(5) . .
O58 Mn3 O57 Mn4 -173.3(9) . .
O55 Mn3 O57 Mn4 3.9(9) . .
O34 Mn3 O57 Mn4 101.5(8) . .
O40 Mn3 O57 Mn4 -79.7(8) . .
Mn5 Mn3 O57 Mn4 -163.5(12) . .
O58 Mn5 O57 Mn3 10.0(6) . .
O11 Mn5 O57 Mn3 -165.6(5) . .
O59 Mn5 O57 Mn3 100.9(6) . .
O39 Mn5 O57 Mn3 -76.2(5) . .
O58 Mn5 O57 Mn4 174.3(9) . .
O11 Mn5 O57 Mn4 -1.3(8) . .
O59 Mn5 O57 Mn4 -94.8(8) . .
O39 Mn5 O57 Mn4 88.0(7) . .
Mn3 Mn5 O57 Mn4 164.3(11) . .
O10 Mn4 O57 Mn3 118.0(8) . .
O6 Mn4 O57 Mn3 -62.4(8) . .
O37 Mn4 O57 Mn3 -146.4(7) . .
O35 Mn4 O57 Mn3 38.1(8) . .
O10 Mn4 O57 Mn5 -41.2(8) . .
O6 Mn4 O57 Mn5 138.4(8) . .
O37 Mn4 O57 Mn5 54.4(8) . .
O35 Mn4 O57 Mn5 -121.1(7) . .
O57 Mn5 O58 C103 -160(2) . .
O14 Mn5 O58 C103 17(2) . .
O59 Mn5 O58 C103 106.3(19) . .
O39 Mn5 O58 C103 -69.9(19) . .
Mn3 Mn5 O58 C103 -150(2) . .
O57 Mn5 O58 Mn3 -9.9(6) . .
O14 Mn5 O58 Mn3 166.7(6) . .
O59 Mn5 O58 Mn3 -103.5(6) . .
O39 Mn5 O58 Mn3 80.3(5) . .
O19 Mn8 O62 Mn9 -166.8(5) . .
O61 Mn8 O62 Mn9 9.5(5) . .
O60 Mn8 O62 Mn9 101.1(5) . .
O45 Mn8 O62 Mn9 -78.3(4) . .
O19 Mn8 O62 Mn10 -3.4(8) . .
O61 Mn8 O62 Mn10 172.9(8) . .
O60 Mn8 O62 Mn10 -95.5(8) . .
O45 Mn8 O62 Mn10 85.0(7) . .
Mn9 Mn8 O62 Mn10 163.4(11) . .
O61 Mn9 O62 Mn8 -9.4(5) . .
O63 Mn9 O62 Mn8 168.9(5) . .
O52 Mn9 O62 Mn8 -94.7(5) . .
O46 Mn9 O62 Mn8 82.1(4) . .
O61 Mn9 O62 Mn10 -172.6(8) . .
O63 Mn9 O62 Mn10 5.8(8) . .
O52 Mn9 O62 Mn10 102.1(7) . .
O46 Mn9 O62 Mn10 -81.1(7) . .
Mn8 Mn9 O62 Mn10 -163.2(10) . .
O26 Mn11 O63 Mn9 54.7(9) . .
O22 Mn11 O63 Mn9 -121.5(10) . .
O51 Mn11 O63 Mn9 -37.6(9) . .
O64 Mn11 O63 Mn9 147.9(11) . .
K2 Mn11 O63 Mn9 30.7(11) . .
O1 P1 C1 C6 -128.7(10) . .
O2 P1 C1 C6 116.0(10) . .
O3 P1 C1 C6 -5.6(11) . .
K1 P1 C1 C6 164.9(8) . .
O1 P1 C1 C2 50.3(11) . .
O2 P1 C1 C2 -65.0(11) . .
O3 P1 C1 C2 173.4(9) . .
K1 P1 C1 C2 -16.1(15) . .
C6 C1 C2 C3 0.3 . .
P1 C1 C2 C3 -178.7(13) . .
C1 C2 C3 C4 -0.1 . .
C2 C3 C4 C5 0.2 . .
C3 C4 C5 C6 -0.5 . .
C2 C1 C6 C5 -0.6 . .
P1 C1 C6 C5 178.4(13) . .
C4 C5 C6 C1 0.7 . .
O4 P2 C7 C8 119.2(10) . .
O6 P2 C7 C8 -123.3(10) . .
O5 P2 C7 C8 0.2(12) . .
O4 P2 C7 C12 -54.6(10) . .
O6 P2 C7 C12 62.9(11) . .
O5 P2 C7 C12 -173.6(9) . .
C12 C7 C8 C9 0.2 . .
P2 C7 C8 C9 -173.6(13) . .
C7 C8 C9 C10 0.0 . .
C8 C9 C10 C11 0.1 . .
C9 C10 C11 C12 -0.4 . .
C8 C7 C12 C11 -0.6 . .
P2 C7 C12 C11 173.4(12) . .
C10 C11 C12 C7 0.7 . .
O9 P3 C13 C14 -17.6(16) . .
O8 P3 C13 C14 -136.2(14) . .
O7 P3 C13 C14 103.4(14) . .
K1 P3 C13 C14 51.7(17) . .
O9 P3 C13 C18 164.1(14) . .
O8 P3 C13 C18 45.6(16) . .
O7 P3 C13 C18 -74.8(15) . .
K1 P3 C13 C18 -126.6(11) . .
C18 C13 C14 C15 0.3 . .
P3 C13 C14 C15 -178.0(19) . .
C13 C14 C15 C16 -0.1 . .
C14 C15 C16 C17 0.1 . .
C15 C16 C17 C18 -0.4 . .
C14 C13 C18 C17 -0.6 . .
P3 C13 C18 C17 177.7(18) . .
C16 C17 C18 C13 0.7 . .
O11 P4 C19 C24 148.2(5) . .
O12 P4 C19 C24 -92.9(6) . .
O10 P4 C19 C24 26.9(7) . .
O11 P4 C19 C20 -36.6(8) . .
O12 P4 C19 C20 82.4(8) . .
O10 P4 C19 C20 -157.8(7) . .
C24 C19 C20 C21 0.2 . .
P4 C19 C20 C21 -175.2(7) . .
C19 C20 C21 C22 0.0 . .
C20 C21 C22 C23 0.1 . .
C21 C22 C23 C24 -0.4 . .
C20 C19 C24 C23 -0.6 . .
P4 C19 C24 C23 174.8(7) . .
C22 C23 C24 C19 0.7 . .
O14 P5 C25 C30 11.5(7) . .
O15 P5 C25 C30 130.9(6) . .
O13 P5 C25 C30 -110.9(6) . .
O14 P5 C25 C26 -170.1(5) . .
O15 P5 C25 C26 -50.8(7) . .
O13 P5 C25 C26 67.4(6) . .
C30 C25 C26 C27 0.3 . .
P5 C25 C26 C27 -178.1(5) . .
C25 C26 C27 C28 0.0 . .
C26 C27 C28 C29 0.1 . .
C27 C28 C29 C30 -0.4 . .
C26 C25 C30 C29 -0.6 . .
P5 C25 C30 C29 177.7(5) . .
C28 C29 C30 C25 0.7 . .
O16 P6 C31 C36 -48.1(13) . .
O17 P6 C31 C36 -164.0(11) . .
O18 P6 C31 C36 71.5(13) . .
O16 P6 C31 C32 130.6(12) . .
O17 P6 C31 C32 14.7(14) . .
O18 P6 C31 C32 -109.9(12) . .
C36 C31 C32 C33 0.3 . .
P6 C31 C32 C33 -178.4(14) . .
C31 C32 C33 C34 0.0 . .
C32 C33 C34 C35 0.0 . .
C33 C34 C35 C36 -0.4 . .
C32 C31 C36 C35 -0.6 . .
P6 C31 C36 C35 178.1(15) . .
C34 C35 C36 C31 0.7 . .
O20 P7 C37 C38 -83.5(9) . .
O21 P7 C37 C38 35.4(10) . .
O19 P7 C37 C38 155.0(8) . .
O20 P7 C37 C42 91.4(9) . .
O21 P7 C37 C42 -149.7(8) . .
O19 P7 C37 C42 -30.2(9) . .
C42 C37 C38 C39 0.3 . .
P7 C37 C38 C39 175.2(10) . .
C37 C38 C39 C40 0.0 . .
C38 C39 C40 C41 0.1 . .
C39 C40 C41 C42 -0.4 . .
C38 C37 C42 C41 -0.6 . .
P7 C37 C42 C41 -175.6(10) . .
C40 C41 C42 C37 0.7 . .
O23 P8 C43 C44 64.8(14) . .
O24 P8 C43 C44 -58.5(14) . .
O22 P8 C43 C44 -176.2(11) . .
O23 P8 C43 C48 -116.6(12) . .
O24 P8 C43 C48 120.0(13) . .
O22 P8 C43 C48 2.3(13) . .
C48 C43 C44 C45 0.3 . .
P8 C43 C44 C45 178.8(14) . .
C43 C44 C45 C46 0.0 . .
C44 C45 C46 C47 0.1 . .
C45 C46 C47 C48 -0.4 . .
C44 C43 C48 C47 -0.7 . .
P8 C43 C48 C47 -179.3(13) . .
C46 C47 C48 C43 0.7 . .
O25 P9 C49 C50 -2(2) . .
O27 P9 C49 C50 124.8(17) . .
O26 P9 C49 C50 -121.9(17) . .
K2 P9 C49 C50 -165.7(13) . .
O25 P9 C49 C54 -175.7(17) . .
O27 P9 C49 C54 -49(2) . .
O26 P9 C49 C54 64.0(19) . .
K2 P9 C49 C54 20(2) . .
C54 C49 C50 C51 0.3 . .
P9 C49 C50 C51 -174(2) . .
C49 C50 C51 C52 -0.1 . .
C50 C51 C52 C53 0.2 . .
C51 C52 C53 C54 -0.5 . .
C50 C49 C54 C53 -0.6 . .
P9 C49 C54 C53 173(2) . .
C52 C53 C54 C49 0.7 . .
C60 C55 C56 C57 0.3 . .
C60 C55 C56 P10 179(2) . .
O28 P10 C56 C57 -61.6(19) . .
O30 P10 C56 C57 177.6(16) . .
O29 P10 C56 C57 54(2) . .
K2 P10 C56 C57 -15(3) . .
O28 P10 C56 C55 119.4(19) . .
O30 P10 C56 C55 -1(2) . .
O29 P10 C56 C55 -124.4(19) . .
K2 P10 C56 C55 165.9(14) . .
C55 C56 C57 C58 -0.1 . .
P10 C56 C57 C58 -179(2) . .
C56 C57 C58 C59 0.1 . .
C57 C58 C59 C60 -0.5 . .
C56 C55 C60 C59 -0.7 . .
C58 C59 C60 C55 0.8 . .
Mn1 O31 C61 O32 -178.40(16) . .
Mn1 O31 C61 C62 -0.25(16) . .
C66 N1 C62 C63 0.0 . .
Mn1 N1 C62 C63 -174.08(18) . .
C66 N1 C62 C61 -178.8 . .
Mn1 N1 C62 C61 7.06(18) . .
O32 C61 C62 C63 -4.5 . .
O31 C61 C62 C63 177.2 . .
O32 C61 C62 N1 174.3 . .
O31 C61 C62 N1 -4.0 . .
N1 C62 C63 C64 0.0 . .
C61 C62 C63 C64 178.7 . .
C62 C63 C64 C65 0.1 . .
C63 C64 C65 C66 -0.1 . .
C64 C65 C66 N1 0.1 . .
C64 C65 C66 C67 -179.0 . .
C62 N1 C66 C65 0.0 . .
Mn1 N1 C66 C65 174.06(18) . .
C62 N1 C66 C67 179.1 . .
Mn1 N1 C66 C67 -6.78(18) . .
Mn3 O34 C67 O33 -26.9(2) . .
Mn3 O34 C67 C66 151.2(2) . .
Mn1 O33 C67 O34 167.84(16) . .
Mn2 O33 C67 O34 13.11(19) . .
Mn1 O33 C67 C66 -10.36(16) . .
Mn2 O33 C67 C66 -165.09(19) . .
C65 C66 C67 O34 11.9 . .
N1 C66 C67 O34 -167.2 . .
C65 C66 C67 O33 -169.8 . .
N1 C66 C67 O33 11.1 . .
Mn4 O37 C68 O38 -175.67(15) . .
Mn4 O37 C68 C69 2.50(15) . .
C73 N2 C69 C70 -4.2(11) . .
Mn4 N2 C69 C70 -177.18(17) . .
C73 N2 C69 C68 176.9(11) . .
Mn4 N2 C69 C68 4.01(16) . .
O38 C68 C69 C70 -4.4 . .
O37 C68 C69 C70 177.2 . .
O38 C68 C69 N2 174.4 . .
O37 C68 C69 N2 -4.0 . .
N2 C69 C70 C71 4.1(15) . .
C68 C69 C70 C71 -177.2(15) . .
C69 C70 C71 C72 -4(3) . .
C70 C71 C72 C73 3(4) . .
C69 N2 C73 C72 4(2) . .
Mn4 N2 C73 C72 176.7(15) . .
C69 N2 C73 C74 -178.6(12) . .
Mn4 N2 C73 C74 -6(2) . .
C71 C72 C73 N2 -3(3) . .
C71 C72 C73 C74 180(2) . .
Mn4 O35 C74 O36 157.1(15) . .
Mn4 O35 C74 C73 -6(2) . .
N2 C73 C74 O36 -156.2(18) . .
C72 C73 C74 O36 21(3) . .
N2 C73 C74 O35 7(3) . .
C72 C73 C74 O35 -175.1(19) . .
Mn3 O40 C75 O39 -27.4(4) . .
Mn3 O40 C75 C76 154.6(4) . .
Mn6 O39 C75 O40 -175.4(3) . .
Mn5 O39 C75 O40 38.1(3) . .
Mn6 O39 C75 C76 2.7(3) . .
Mn5 O39 C75 C76 -143.7(3) . .
C80 N3 C76 C77 0.0 . .
Mn6 N3 C76 C77 -177.4(3) . .
C80 N3 C76 C75 -178.8 . .
Mn6 N3 C76 C75 3.8(3) . .
O40 C75 C76 N3 174.3 . .
O39 C75 C76 N3 -4.1 . .
O40 C75 C76 C77 -4.4 . .
O39 C75 C76 C77 177.2 . .
N3 C76 C77 C78 0.0 . .
C75 C76 C77 C78 178.7 . .
C76 C77 C78 C79 0.0 . .
C77 C78 C79 C80 0.0 . .
C76 N3 C80 C79 0.0 . .
Mn6 N3 C80 C79 177.4(3) . .
C76 N3 C80 C81 179.1 . .
Mn6 N3 C80 C81 -3.5(3) . .
C78 C79 C80 N3 0.0 . .
C78 C79 C80 C81 -179.0 . .
Mn6 O41 C81 O42 165.0(3) . .
Mn6 O41 C81 C80 -13.3(3) . .
N3 C80 C81 O42 -167.2 . .
C79 C80 C81 O42 11.8 . .
N3 C80 C81 O41 11.2 . .
C79 C80 C81 O41 -169.8 . .
Mn9 O46 C82 O45 -22.4(3) . .
Mn9 O46 C82 C83 159.5(4) . .
Mn7 O45 C82 O46 -171.0(3) . .
Mn8 O45 C82 O46 25.4(4) . .
Mn7 O45 C82 C83 7.2(3) . .
Mn8 O45 C82 C83 -156.3(4) . .
C87 N4 C83 C84 0.1 . .
Mn7 N4 C83 C84 177.5(3) . .
C87 N4 C83 C82 -178.8 . .
Mn7 N4 C83 C82 -1.4(3) . .
O46 C82 C83 C84 -4.4 . .
O45 C82 C83 C84 177.2 . .
O46 C82 C83 N4 174.4 . .
O45 C82 C83 N4 -4.0 . .
N4 C83 C84 C85 0.0 . .
C82 C83 C84 C85 178.7 . .
C83 C84 C85 C86 0.0 . .
C84 C85 C86 C87 0.0 . .
C85 C86 C87 N4 0.1 . .
C85 C86 C87 C88 -179.0 . .
C83 N4 C87 C86 -0.1 . .
Mn7 N4 C87 C86 -177.6(3) . .
C83 N4 C87 C88 179.1 . .
Mn7 N4 C87 C88 1.5(3) . .
Mn7 O43 C88 O44 160.5(2) . .
Mn7 O43 C88 C87 -17.7(2) . .
C86 C87 C88 O44 11.9 . .
N4 C87 C88 O44 -167.2 . .
C86 C87 C88 O43 -169.8 . .
N4 C87 C88 O43 11.1 . .
Mn10 O49 C89 O50 179.5(3) . .
Mn10 O49 C89 C90 -2.3(3) . .
C94 N5 C90 C91 0.0 . .
Mn10 N5 C90 C91 -171.7(3) . .
C94 N5 C90 C89 -178.8 . .
Mn10 N5 C90 C89 9.5(3) . .
O50 C89 C90 C91 -4.4 . .
O49 C89 C90 C91 177.2 . .
O50 C89 C90 N5 174.3 . .
O49 C89 C90 N5 -4.1 . .
N5 C90 C91 C92 0.1 . .
C89 C90 C91 C92 178.7 . .
C90 C91 C92 C93 -0.1 . .
C91 C92 C93 C94 0.1 . .
C92 C93 C94 N5 -0.1 . .
C92 C93 C94 C95 -179.0 . .
C90 N5 C94 C93 0.0 . .
Mn10 N5 C94 C93 171.9(3) . .
C90 N5 C94 C95 179.1 . .
Mn10 N5 C94 C95 -9.1(3) . .
Mn10 O47 C95 O48 169.8(3) . .
Mn10 O47 C95 C94 -8.4(3) . .
C93 C94 C95 O48 11.8 . .
N5 C94 C95 O48 -167.2 . .
C93 C94 C95 O47 -169.9 . .
N5 C94 C95 O47 11.1 . .
Mn9 O52 C96 O51 -48.7(4) . .
Mn9 O52 C96 C97 133.1(4) . .
Mn12 O51 C96 O52 -176.9(3) . .
Mn11 O51 C96 O52 23.8(6) . .
Mn12 O51 C96 C97 1.5(3) . .
Mn11 O51 C96 C97 -157.9(6) . .
C101 N6 C97 C98 0.1 . .
Mn12 N6 C97 C98 -175.7(4) . .
C101 N6 C97 C96 -178.8 . .
Mn12 N6 C97 C96 5.4(4) . .
O52 C96 C97 N6 174.4 . .
O51 C96 C97 N6 -4.1 . .
O52 C96 C97 C98 -4.4 . .
O51 C96 C97 C98 177.1 . .
N6 C97 C98 C99 -0.1 . .
C96 C97 C98 C99 178.7 . .
C97 C98 C99 C100 0.0 . .
C98 C99 C100 C101 0.0 . .
C97 N6 C101 C100 0.0 . .
Mn12 N6 C101 C100 175.9(4) . .
C97 N6 C101 C102 179.1 . .
Mn12 N6 C101 C102 -5.0(4) . .
C99 C100 C101 N6 0.0 . .
C99 C100 C101 C102 -179.0 . .
Mn12 O53 C102 O54 166.5(3) . .
Mn12 O53 C102 C101 -11.8(3) . .
N6 C101 C102 O54 -167.3 . .
C100 C101 C102 O54 11.8 . .
N6 C101 C102 O53 11.2 . .
C100 C101 C102 O53 -169.8 . .
