# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2018

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

data_B3402BA
_database_code_depnum_ccdc_archive 'CCDC 1844199'
#Added by publCIF



_audit_update_record             
;
2018-05-19 deposited with the CCDC.
2018-07-22 downloaded from the CCDC.
;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H153 K2 Mn8 N O40, C2 H4 O2'
_chemical_formula_sum            'C86 H157 K2 Mn8 N O42'
_chemical_formula_weight         2394.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   18.998(6)
_cell_length_b                   15.678(4)
_cell_length_c                   20.236(9)
_cell_angle_alpha                90
_cell_angle_beta                 100.84(4)
_cell_angle_gamma                90
_cell_volume                     5920(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    80(2)
_cell_measurement_reflns_used    4498
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      31

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_F_000             2508
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.971
_shelx_estimated_absorpt_T_min   0.734
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Analytical numeric absorption correction using a multifaceted crystal
       model based on expressions derived by R.C. Clark & J.S.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_special_details           ?

_diffrn_ambient_temperature      80(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, ccd camera Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32040
_diffrn_reflns_av_unetI/netI     0.1382
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.699
_diffrn_reflns_theta_max         30.780
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             16391
_reflns_number_gt                8935
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlis CCD; Oxford-Diffraction Poland, 2003'
_computing_cell_refinement       'CrysAlis RED; Oxford-Diffraction Poland, 2003'
_computing_data_reduction        'CrysAlis RED; Oxford-Diffraction Poland, 2003'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0438P)²+0.7832P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16391
_refine_ls_number_parameters     667
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1530
_refine_ls_R_factor_gt           0.0728
_refine_ls_wR_factor_ref         0.1486
_refine_ls_wR_factor_gt          0.1233
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.056
_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
Mn1 Mn 0.56116(3) 0.04837(3) 0.53082(3) 0.01760(14) Uani 1 1 d . . . . .
Mn2 Mn 0.42532(3) 0.05939(4) 0.61159(3) 0.01852(14) Uani 1 1 d . . . . .
Mn3 Mn 0.28265(3) -0.01540(4) 0.53316(3) 0.01953(14) Uani 1 1 d . . . . .
Mn4 Mn 0.28553(3) 0.18892(4) 0.56806(3) 0.02345(16) Uani 1 1 d . . . . .
K K 0.39492(5) 0.17806(5) 0.44835(5) 0.0272(2) Uani 1 1 d . . . . .
O1 O 0.46228(13) 0.04357(15) 0.53120(13) 0.0176(6) Uani 1 1 d . . . . .
O2 O 0.33523(14) 0.08850(15) 0.55867(14) 0.0210(6) Uani 1 1 d . . . . .
O3 O 0.66287(14) 0.03622(16) 0.53469(14) 0.0215(6) Uani 1 1 d . . . . .
H3 H 0.6839 0.0721 0.5640 0.032 Uiso 1 1 d R U . . .
O1A O 0.57903(14) 0.14789(16) 0.58962(14) 0.0224(6) Uani 1 1 d . . . . .
O2A O 0.47297(15) 0.18407(16) 0.61488(15) 0.0258(7) Uani 1 1 d . . . . .
C1A C 0.5349(2) 0.2005(2) 0.6082(2) 0.0227(9) Uani 1 1 d . . . . .
C2A C 0.5615(2) 0.2933(2) 0.6195(2) 0.0299(11) Uani 1 1 d . . . . .
C3A C 0.6412(3) 0.2951(3) 0.6500(3) 0.0573(18) Uani 1 1 d . . . . .
H3A1 H 0.6679 0.2645 0.6205 0.086 Uiso 1 1 calc R U . . .
H3A2 H 0.6491 0.2676 0.6943 0.086 Uiso 1 1 calc R U . . .
H3A3 H 0.6577 0.3544 0.6550 0.086 Uiso 1 1 calc R U . . .
C4A C 0.5471(3) 0.3343(3) 0.5496(3) 0.0538(16) Uani 1 1 d . . . . .
H4A1 H 0.4956 0.3328 0.5313 0.081 Uiso 1 1 calc R U . . .
H4A2 H 0.5729 0.3026 0.5198 0.081 Uiso 1 1 calc R U . . .
H4A3 H 0.5637 0.3936 0.5531 0.081 Uiso 1 1 calc R U . . .
C5A C 0.5179(3) 0.3393(3) 0.6653(2) 0.0359(12) Uani 1 1 d . . . . .
H5A1 H 0.4669 0.3367 0.6451 0.054 Uiso 1 1 calc R U . . .
H5A2 H 0.5332 0.3991 0.6706 0.054 Uiso 1 1 calc R U . . .
H5A3 H 0.5260 0.3115 0.7095 0.054 Uiso 1 1 calc R U . . .
O1B O 0.54911(14) 0.14363(15) 0.44615(14) 0.0219(6) Uani 1 1 d . . . . .
O2B O 0.62373(14) 0.06884(15) 0.39565(14) 0.0202(6) Uani 1 1 d . . . . .
C1B C 0.5855(2) 0.1360(2) 0.4015(2) 0.0218(9) Uani 1 1 d . . . . .
C2B C 0.5900(2) 0.2076(2) 0.3518(2) 0.0262(10) Uani 1 1 d . . . . .
C3B C 0.6069(3) 0.1721(3) 0.2866(3) 0.0442(13) Uani 1 1 d . . . . .
H3B1 H 0.6089 0.2190 0.2550 0.066 Uiso 1 1 calc R U . . .
H3B2 H 0.5693 0.1318 0.2669 0.066 Uiso 1 1 calc R U . . .
H3B3 H 0.6532 0.1427 0.2959 0.066 Uiso 1 1 calc R U . . .
C4B C 0.6502(3) 0.2666(3) 0.3859(3) 0.0436(13) Uani 1 1 d . . . . .
H4B1 H 0.6556 0.3140 0.3557 0.065 Uiso 1 1 calc R U . . .
H4B2 H 0.6952 0.2346 0.3963 0.065 Uiso 1 1 calc R U . . .
H4B3 H 0.6383 0.2891 0.4276 0.065 Uiso 1 1 calc R U . . .
C5B C 0.5194(3) 0.2569(3) 0.3383(3) 0.0499(15) Uani 1 1 d . . . . .
H5B1 H 0.5220 0.3023 0.3055 0.075 Uiso 1 1 calc R U . . .
H5B2 H 0.5108 0.2821 0.3804 0.075 Uiso 1 1 calc R U . . .
H5B3 H 0.4801 0.2180 0.3203 0.075 Uiso 1 1 calc R U . . .
O1C O 0.58647(14) -0.03815(16) 0.62138(14) 0.0225(6) Uani 1 1 d . . . . .
O2C O 0.50731(14) 0.01912(16) 0.67653(14) 0.0227(6) Uani 1 1 d . . . . .
C1C C 0.5677(2) -0.0142(2) 0.6744(2) 0.0204(9) Uani 1 1 d . . . . .
C2C C 0.6199(2) -0.0190(3) 0.7418(2) 0.0286(10) Uani 1 1 d . . . . .
C3C C 0.6448(3) 0.0720(3) 0.7585(3) 0.0599(17) Uani 1 1 d . . . . .
H3C1 H 0.6789 0.0726 0.8013 0.090 Uiso 1 1 calc R U . . .
H3C2 H 0.6034 0.1078 0.7621 0.090 Uiso 1 1 calc R U . . .
H3C3 H 0.6682 0.0941 0.7228 0.090 Uiso 1 1 calc R U . . .
C4C C 0.5824(3) -0.0532(4) 0.7960(3) 0.0684(19) Uani 1 1 d . . . . .
H4C1 H 0.6163 -0.0548 0.8390 0.103 Uiso 1 1 calc R U . . .
H4C2 H 0.5648 -0.1110 0.7840 0.103 Uiso 1 1 calc R U . . .
H4C3 H 0.5420 -0.0161 0.8001 0.103 Uiso 1 1 calc R U . . .
C5C C 0.6833(3) -0.0748(4) 0.7357(3) 0.0645(18) Uani 1 1 d . . . . .
H5C1 H 0.7168 -0.0761 0.7789 0.097 Uiso 1 1 calc R U . . .
H5C2 H 0.7076 -0.0517 0.7009 0.097 Uiso 1 1 calc R U . . .
H5C3 H 0.6666 -0.1329 0.7233 0.097 Uiso 1 1 calc R U . . .
O1D O 0.38889(15) 0.08465(17) 0.69332(14) 0.0245(7) Uani 1 1 d . . . . .
O2D O 0.32851(15) 0.20533(17) 0.66199(15) 0.0281(7) Uani 1 1 d . . . . .
C1D C 0.3581(2) 0.1516(3) 0.7060(2) 0.0248(10) Uani 1 1 d . . . . .
C2D C 0.3570(2) 0.1714(3) 0.7793(2) 0.0324(11) Uani 1 1 d . . . . .
C3D C 0.4289(3) 0.2079(4) 0.8079(3) 0.0682(19) Uani 1 1 d . . . . .
H3D1 H 0.4359 0.2607 0.7841 0.102 Uiso 1 1 calc R U . . .
H3D2 H 0.4662 0.1667 0.8025 0.102 Uiso 1 1 calc R U . . .
H3D3 H 0.4316 0.2202 0.8558 0.102 Uiso 1 1 calc R U . . .
C4D C 0.3442(4) 0.0904(4) 0.8154(3) 0.090(3) Uani 1 1 d . . . . .
H4D1 H 0.3443 0.1030 0.8629 0.135 Uiso 1 1 calc R U . . .
H4D2 H 0.3823 0.0493 0.8122 0.135 Uiso 1 1 calc R U . . .
H4D3 H 0.2978 0.0661 0.7947 0.135 Uiso 1 1 calc R U . . .
C5D C 0.2984(3) 0.2352(4) 0.7847(3) 0.0686(19) Uani 1 1 d . . . . .
H5D1 H 0.3060 0.2872 0.7601 0.103 Uiso 1 1 calc R U . . .
H5D2 H 0.2997 0.2491 0.8321 0.103 Uiso 1 1 calc R U . . .
H5D3 H 0.2517 0.2105 0.7653 0.103 Uiso 1 1 calc R U . . .
O1E O 0.22979(14) -0.11985(16) 0.51095(15) 0.0233(6) Uani 1 1 d . . . . .
O2E O 0.23105(15) -0.13273(18) 0.40057(15) 0.0305(7) Uani 1 1 d . . . . .
C1E C 0.2078(2) -0.1522(3) 0.4517(2) 0.0246(10) Uani 1 1 d . . . . .
C2E C 0.1495(2) -0.2205(3) 0.4488(2) 0.0316(11) Uani 1 1 d . . . . .
C3E C 0.1004(3) -0.2194(4) 0.3795(3) 0.0653(19) Uani 1 1 d . . . . .
H3E1 H 0.1285 -0.2321 0.3448 0.098 Uiso 1 1 calc R U . . .
H3E2 H 0.0784 -0.1630 0.3712 0.098 Uiso 1 1 calc R U . . .
H3E3 H 0.0628 -0.2625 0.3782 0.098 Uiso 1 1 calc R U . . .
C4E C 0.1045(3) -0.2053(4) 0.5024(3) 0.081(2) Uani 1 1 d . . . . .
H4E1 H 0.1358 -0.2034 0.5468 0.121 Uiso 1 1 calc R U . . .
H4E2 H 0.0698 -0.2517 0.5012 0.121 Uiso 1 1 calc R U . . .
H4E3 H 0.0790 -0.1509 0.4936 0.121 Uiso 1 1 calc R U . . .
C5E C 0.1872(3) -0.3048(3) 0.4583(4) 0.082(2) Uani 1 1 d . . . . .
H5E1 H 0.2170 -0.3073 0.5034 0.124 Uiso 1 1 calc R U . . .
H5E2 H 0.2176 -0.3114 0.4245 0.124 Uiso 1 1 calc R U . . .
H5E3 H 0.1518 -0.3509 0.4532 0.124 Uiso 1 1 calc R U . . .
O1F O 0.20058(14) 0.05106(17) 0.46535(15) 0.0258(7) Uani 1 1 d . . . . .
O2F O 0.23903(15) 0.18635(16) 0.47376(15) 0.0291(7) Uani 1 1 d . . . . .
C1F C 0.1962(2) 0.1268(3) 0.4472(2) 0.0264(10) Uani 1 1 d . . . . .
C2F C 0.1348(2) 0.1546(3) 0.3915(2) 0.0363(12) Uani 1 1 d . . . . .
C3F C 0.0710(3) 0.1677(4) 0.4285(3) 0.0696(19) Uani 1 1 d . . . . .
H3F1 H 0.0624 0.1148 0.4516 0.104 Uiso 1 1 calc R U . . .
H3F2 H 0.0280 0.1828 0.3957 0.104 Uiso 1 1 calc R U . . .
H3F3 H 0.0824 0.2137 0.4616 0.104 Uiso 1 1 calc R U . . .
C4F C 0.1524(3) 0.2344(3) 0.3568(3) 0.075(2) Uani 1 1 d . . . . .
H4F1 H 0.1114 0.2505 0.3221 0.113 Uiso 1 1 calc R U . . .
H4F2 H 0.1942 0.2241 0.3360 0.113 Uiso 1 1 calc R U . . .
H4F3 H 0.1631 0.2806 0.3898 0.113 Uiso 1 1 calc R U . . .
C5F C 0.1147(3) 0.0822(3) 0.3420(3) 0.0542(16) Uani 1 1 d . . . . .
H5F1 H 0.1069 0.0301 0.3664 0.081 Uiso 1 1 calc R U . . .
H5F2 H 0.1536 0.0728 0.3171 0.081 Uiso 1 1 calc R U . . .
H5F3 H 0.0707 0.0969 0.3104 0.081 Uiso 1 1 calc R U . . .
O1G O 0.22658(15) -0.00416(16) 0.60378(14) 0.0237(7) Uani 1 1 d . . . . .
O2G O 0.19520(15) 0.13425(17) 0.59928(16) 0.0287(7) Uani 1 1 d . . . . .
C1G C 0.1878(2) 0.0578(3) 0.6157(2) 0.0250(9) Uani 1 1 d . . . . .
C2G C 0.1246(3) 0.0360(3) 0.6502(3) 0.0381(12) Uani 1 1 d . . . . .
C3G C 0.1108(5) 0.1078(5) 0.6966(5) 0.053(3) Uani 0.706(8) 1 d . . P A 1
H3G1 H 0.0703 0.0926 0.7179 0.079 Uiso 0.706(8) 1 calc R U P A 1
H3G2 H 0.0996 0.1603 0.6705 0.079 Uiso 0.706(8) 1 calc R U P A 1
H3G3 H 0.1536 0.1167 0.7314 0.079 Uiso 0.706(8) 1 calc R U P A 1
C4G C 0.0579(4) 0.0342(5) 0.5892(4) 0.050(2) Uani 0.706(8) 1 d . . P A 1
H4G1 H 0.0138 0.0453 0.6062 0.076 Uiso 0.706(8) 1 calc R U P A 1
H4G2 H 0.0548 -0.0220 0.5676 0.076 Uiso 0.706(8) 1 calc R U P A 1
H4G3 H 0.0641 0.0781 0.5563 0.076 Uiso 0.706(8) 1 calc R U P A 1
C5G C 0.1313(4) -0.0499(4) 0.6802(4) 0.046(2) Uani 0.706(8) 1 d . . P A 1
H5G1 H 0.1638 -0.0843 0.6589 0.069 Uiso 0.706(8) 1 calc R U P A 1
H5G2 H 0.0840 -0.0771 0.6732 0.069 Uiso 0.706(8) 1 calc R U P A 1
H5G3 H 0.1504 -0.0454 0.7285 0.069 Uiso 0.706(8) 1 calc R U P A 1
C6G C 0.0844(14) 0.1080(16) 0.6661(13) 0.062(8) Uiso 0.294(8) 1 d . . P A 2
H6G1 H 0.1174 0.1525 0.6870 0.093 Uiso 0.294(8) 1 calc R U P A 2
H6G2 H 0.0535 0.0904 0.6973 0.093 Uiso 0.294(8) 1 calc R U P A 2
H6G3 H 0.0549 0.1303 0.6247 0.093 Uiso 0.294(8) 1 calc R U P A 2
C7G C 0.1668(10) 0.0007(11) 0.7254(10) 0.050(6) Uiso 0.294(8) 1 d . . P A 2
H7G1 H 0.1314 -0.0158 0.7525 0.075 Uiso 0.294(8) 1 calc R U P A 2
H7G2 H 0.1974 0.0461 0.7486 0.075 Uiso 0.294(8) 1 calc R U P A 2
H7G3 H 0.1964 -0.0488 0.7193 0.075 Uiso 0.294(8) 1 calc R U P A 2
C8G C 0.0845(10) -0.0378(11) 0.6184(10) 0.048(5) Uiso 0.294(8) 1 d . . P A 2
H8G1 H 0.0448 -0.0504 0.6416 0.071 Uiso 0.294(8) 1 calc R U P A 2
H8G2 H 0.1164 -0.0873 0.6214 0.071 Uiso 0.294(8) 1 calc R U P A 2
H8G3 H 0.0654 -0.0250 0.5711 0.071 Uiso 0.294(8) 1 calc R U P A 2
O1H O 0.25346(16) 0.30789(17) 0.56853(16) 0.0325(8) Uani 1 1 d . . . . .
O2H O 0.35307(16) 0.29786(16) 0.52948(15) 0.0294(7) Uani 1 1 d . . . . .
C1H C 0.3038(2) 0.3429(3) 0.5431(2) 0.0298(10) Uani 1 1 d . . . . .
C2H C 0.2987(3) 0.4387(3) 0.5289(3) 0.0392(13) Uani 1 1 d . . . . .
C3H C 0.2691(4) 0.4853(3) 0.5810(4) 0.087(3) Uani 1 1 d . . . . .
H3H1 H 0.2934 0.4666 0.6257 0.131 Uiso 1 1 calc R U . . .
H3H2 H 0.2177 0.4737 0.5756 0.131 Uiso 1 1 calc R U . . .
H3H3 H 0.2767 0.5467 0.5763 0.131 Uiso 1 1 calc R U . . .
C4H C 0.3722(4) 0.4726(3) 0.5275(5) 0.119(4) Uani 1 1 d . . . . .
H4H1 H 0.4009 0.4720 0.5732 0.178 Uiso 1 1 calc R U . . .
H4H2 H 0.3685 0.5312 0.5104 0.178 Uiso 1 1 calc R U . . .
H4H3 H 0.3953 0.4368 0.4981 0.178 Uiso 1 1 calc R U . . .
C5H C 0.2541(5) 0.4484(4) 0.4605(4) 0.121(4) Uani 1 1 d . . . . .
H5H1 H 0.2773 0.4190 0.4276 0.182 Uiso 1 1 calc R U . . .
H5H2 H 0.2490 0.5091 0.4490 0.182 Uiso 1 1 calc R U . . .
H5H3 H 0.2067 0.4235 0.4598 0.182 Uiso 1 1 calc R U . . .
N1 N 0.3442(2) 0.2898(2) 0.3458(2) 0.0483(10) Uani 0.5 1 d . . P B 3
C1 C 0.3453(6) 0.3487(6) 0.3080(5) 0.0316(17) Uiso 0.5 1 d D . P B 3
C2 C 0.3436(8) 0.4193(9) 0.2583(7) 0.057(3) Uani 0.5 1 d D . P B 3
H2A H 0.3925 0.4394 0.2586 0.086 Uiso 0.5 1 calc R U P B 3
H2B H 0.3146 0.4665 0.2703 0.086 Uiso 0.5 1 calc R U P B 3
H2C H 0.3226 0.3985 0.2132 0.086 Uiso 0.5 1 calc R U P B 3
O10 O 0.3442(2) 0.2898(2) 0.3458(2) 0.0483(10) Uani 0.5 1 d D . P B 4
C01 C 0.3345(6) 0.3260(6) 0.2938(5) 0.0316(17) Uiso 0.5 1 d D . P B 4
O20 O 0.2936(4) 0.2989(6) 0.2383(4) 0.079(3) Uani 0.5 1 d D . P B 4
H20 H 0.2964 0.3328 0.2067 0.118 Uiso 0.5 1 calc R U P B 4
C02 C 0.3697(8) 0.4119(9) 0.2895(8) 0.057(3) Uani 0.5 1 d D . P B 4
H02A H 0.4181 0.4110 0.3168 0.086 Uiso 0.5 1 calc R U P B 4
H02B H 0.3413 0.4563 0.3063 0.086 Uiso 0.5 1 calc R U P B 4
H02C H 0.3725 0.4240 0.2425 0.086 Uiso 0.5 1 calc R U P B 4
O31 O 0.0815(9) 0.3517(15) 0.5857(12) 0.090(5) Uani 0.3 1 d D . P C -5
H31 H 0.1228 0.3459 0.5771 0.134 Uiso 0.3 1 calc R U P C -5
O41 O 0.0434(9) 0.4018(9) 0.4827(9) 0.105(6) Uani 0.3 1 d D . P C -5
C031 C 0.0450(12) 0.3986(15) 0.5422(12) 0.058(5) Uiso 0.3 1 d D . P C -5
C041 C 0.0066(14) 0.4598(15) 0.5793(11) 0.100(8) Uiso 0.3 1 d D . P C -5
H04A H -0.0249 0.4910 0.5434 0.150 Uiso 0.3 1 d R U P C -5
H04B H 0.0411 0.4994 0.6052 0.150 Uiso 0.3 1 d R U P C -5
H04C H -0.0223 0.4335 0.6091 0.150 Uiso 0.3 1 d R U P C -5
O32 O 0.0800(10) 0.4433(16) 0.5117(13) 0.090(5) Uani 0.2 1 d D . P D -6
H32 H 0.0582 0.4876 0.4961 0.134 Uiso 0.2 1 calc R U P D -6
O42 O -0.0124(12) 0.4137(13) 0.5492(15) 0.105(6) Uani 0.2 1 d D . P D -6
C032 C 0.0514(14) 0.414(2) 0.5579(14) 0.058(5) Uiso 0.2 1 d D . P D -6
C042 C 0.096(2) 0.348(3) 0.599(3) 0.100(8) Uiso 0.2 1 d D . P D -6
H04D H 0.0639 0.2991 0.5994 0.150 Uiso 0.2 1 d R U P D -6
H04E H 0.1121 0.3685 0.6453 0.150 Uiso 0.2 1 d R U P D -6
H04F H 0.1371 0.3315 0.5797 0.150 Uiso 0.2 1 d R U P D -6


_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
Mn1 O1 1.881(3) . ?
Mn1 O1 1.908(3) 3_656 ?
Mn1 O3 1.929(3) . ?
Mn1 O1A 1.953(3) . ?
Mn1 O1B 2.252(3) . ?
Mn1 O1C 2.258(3) . ?
Mn1 Mn1 2.8575(15) 3_656 ?
Mn1 K 3.6530(13) 3_656 ?
Mn1 K 3.8615(16) . ?
Mn2 O2 1.896(3) . ?
Mn2 O1 1.906(3) . ?
Mn2 O2C 1.945(3) . ?
Mn2 O1D 1.950(3) . ?
Mn2 O2A 2.150(3) . ?
Mn2 O2B 2.209(3) 3_656 ?
Mn2 Mn3 3.1019(15) . ?
Mn2 K 3.7404(17) . ?
Mn3 O3 1.896(3) 3_656 ?
Mn3 O1E 1.929(3) . ?
Mn3 O2 1.930(3) . ?
Mn3 O1G 1.944(3) . ?
Mn3 O1F 2.144(3) . ?
Mn3 O2B 2.231(3) 3_656 ?
Mn4 O2 1.864(3) . ?
Mn4 O2D 1.940(3) . ?
Mn4 O2F 1.947(3) . ?
Mn4 O1H 1.963(3) . ?
Mn4 O2G 2.118(3) . ?
Mn4 O2H 2.356(3) . ?
Mn4 C1H 2.504(4) . ?
Mn4 K 3.4800(18) . ?
K O1C 2.667(3) 3_656 ?
K O2H 2.710(3) . ?
K N1 2.747(4) . ?
K O1 2.844(3) . ?
K O1B 2.987(3) . ?
K O2 3.032(3) . ?
K O2F 3.103(3) . ?
K O2A 3.418(4) . ?
K Mn1 3.6529(13) 3_656 ?
O1 Mn1 1.908(3) 3_656 ?
O3 Mn3 1.896(3) 3_656 ?
O3 H3 0.8600 . ?
O1A C1A 1.282(5) . ?
O2A C1A 1.236(5) . ?
C1A C2A 1.543(5) . ?
C2A C3A 1.523(6) . ?
C2A C4A 1.529(7) . ?
C2A C5A 1.534(6) . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
C4A H4A1 0.9800 . ?
C4A H4A2 0.9800 . ?
C4A H4A3 0.9800 . ?
C5A H5A1 0.9800 . ?
C5A H5A2 0.9800 . ?
C5A H5A3 0.9800 . ?
O1B C1B 1.243(5) . ?
O2B C1B 1.297(4) . ?
O2B Mn2 2.209(3) 3_656 ?
O2B Mn3 2.231(3) 3_656 ?
C1B C2B 1.520(6) . ?
C2B C3B 1.519(6) . ?
C2B C5B 1.529(6) . ?
C2B C4B 1.531(6) . ?
C3B H3B1 0.9800 . ?
C3B H3B2 0.9800 . ?
C3B H3B3 0.9800 . ?
C4B H4B1 0.9800 . ?
C4B H4B2 0.9800 . ?
C4B H4B3 0.9800 . ?
C5B H5B1 0.9800 . ?
C5B H5B2 0.9800 . ?
C5B H5B3 0.9800 . ?
O1C C1C 1.250(5) . ?
O1C K 2.668(3) 3_656 ?
O2C C1C 1.269(5) . ?
C1C C2C 1.529(6) . ?
C2C C5C 1.513(6) . ?
C2C C4C 1.513(7) . ?
C2C C3C 1.521(6) . ?
C3C H3C1 0.9800 . ?
C3C H3C2 0.9800 . ?
C3C H3C3 0.9800 . ?
C4C H4C1 0.9800 . ?
C4C H4C2 0.9800 . ?
C4C H4C3 0.9800 . ?
C5C H5C1 0.9800 . ?
C5C H5C2 0.9800 . ?
C5C H5C3 0.9800 . ?
O1D C1D 1.251(5) . ?
O2D C1D 1.277(5) . ?
C1D C2D 1.520(6) . ?
C2D C3D 1.492(6) . ?
C2D C4D 1.508(7) . ?
C2D C5D 1.515(6) . ?
C3D H3D1 0.9800 . ?
C3D H3D2 0.9800 . ?
C3D H3D3 0.9800 . ?
C4D H4D1 0.9800 . ?
C4D H4D2 0.9800 . ?
C4D H4D3 0.9800 . ?
C5D H5D1 0.9800 . ?
C5D H5D2 0.9800 . ?
C5D H5D3 0.9800 . ?
O1E C1E 1.296(5) . ?
O2E C1E 1.238(5) . ?
C1E C2E 1.534(6) . ?
C2E C5E 1.498(6) . ?
C2E C4E 1.521(7) . ?
C2E C3E 1.531(7) . ?
C3E H3E1 0.9800 . ?
C3E H3E2 0.9800 . ?
C3E H3E3 0.9800 . ?
C4E H4E1 0.9800 . ?
C4E H4E2 0.9800 . ?
C4E H4E3 0.9800 . ?
C5E H5E1 0.9800 . ?
C5E H5E2 0.9800 . ?
C5E H5E3 0.9800 . ?
O1F C1F 1.242(5) . ?
O2F C1F 1.287(5) . ?
C1F C2F 1.524(6) . ?
C2F C4F 1.503(7) . ?
C2F C5F 1.515(7) . ?
C2F C3F 1.553(7) . ?
C3F H3F1 0.9800 . ?
C3F H3F2 0.9800 . ?
C3F H3F3 0.9800 . ?
C4F H4F1 0.9800 . ?
C4F H4F2 0.9800 . ?
C4F H4F3 0.9800 . ?
C5F H5F1 0.9800 . ?
C5F H5F2 0.9800 . ?
C5F H5F3 0.9800 . ?
O1G C1G 1.270(5) . ?
O2G C1G 1.258(5) . ?
C1G C2G 1.536(6) . ?
C2G C6G 1.43(3) . ?
C2G C8G 1.465(17) . ?
C2G C5G 1.473(8) . ?
C2G C3G 1.521(9) . ?
C2G C4G 1.595(9) . ?
C2G C7G 1.676(19) . ?
C3G H3G1 0.9800 . ?
C3G H3G2 0.9800 . ?
C3G H3G3 0.9800 . ?
C4G H4G1 0.9800 . ?
C4G H4G2 0.9800 . ?
C4G H4G3 0.9800 . ?
C5G H5G1 0.9800 . ?
C5G H5G2 0.9800 . ?
C5G H5G3 0.9800 . ?
C6G H6G1 0.9800 . ?
C6G H6G2 0.9800 . ?
C6G H6G3 0.9800 . ?
C7G H7G1 0.9800 . ?
C7G H7G2 0.9800 . ?
C7G H7G3 0.9800 . ?
C8G H8G1 0.9800 . ?
C8G H8G2 0.9800 . ?
C8G H8G3 0.9800 . ?
O1H C1H 1.290(5) . ?
O2H C1H 1.245(5) . ?
C1H C2H 1.529(6) . ?
C2H C3H 1.478(7) . ?
C2H C5H 1.489(8) . ?
C2H C4H 1.500(8) . ?
C3H H3H1 0.9800 . ?
C3H H3H2 0.9800 . ?
C3H H3H3 0.9800 . ?
C4H H4H1 0.9800 . ?
C4H H4H2 0.9800 . ?
C4H H4H3 0.9800 . ?
C5H H5H1 0.9800 . ?
C5H H5H2 0.9800 . ?
C5H H5H3 0.9800 . ?
N1 C1 1.202(11) . ?
C1 C2 1.493(13) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C01 O20 1.312(10) . ?
C01 C02 1.513(14) . ?
O20 H20 0.8400 . ?
C02 H02A 0.9800 . ?
C02 H02B 0.9800 . ?
C02 H02C 0.9800 . ?
O31 C031 1.25(2) . ?
O31 H31 0.8400 . ?
O41 C031 1.20(2) . ?
C031 C041 1.491(10) . ?
C041 H04A 0.9800 . ?
C041 H04B 0.9800 . ?
C041 H04C 0.9800 . ?
O32 C032 1.25(2) . ?
O32 H32 0.8400 . ?
O42 C032 1.19(2) . ?
C032 C042 1.480(14) . ?
C042 H04D 0.9800 . ?
C042 H04E 0.9800 . ?
C042 H04F 0.9800 . ?

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
O1 Mn1 O1 82.12(12) . 3_656 ?
O1 Mn1 O3 171.65(11) . . ?
O1 Mn1 O3 93.45(11) 3_656 . ?
O1 Mn1 O1A 95.09(11) . . ?
O1 Mn1 O1A 175.31(11) 3_656 . ?
O3 Mn1 O1A 89.78(11) . . ?
O1 Mn1 O1B 94.06(11) . . ?
O1 Mn1 O1B 91.31(11) 3_656 . ?
O3 Mn1 O1B 93.10(11) . . ?
O1A Mn1 O1B 85.11(11) . . ?
O1 Mn1 O1C 91.90(11) . . ?
O1 Mn1 O1C 93.88(11) 3_656 . ?
O3 Mn1 O1C 81.31(11) . . ?
O1A Mn1 O1C 89.97(11) . . ?
O1B Mn1 O1C 172.58(10) . . ?
O1 Mn1 Mn1 41.41(8) . 3_656 ?
O1 Mn1 Mn1 40.71(8) 3_656 3_656 ?
O3 Mn1 Mn1 133.76(9) . 3_656 ?
O1A Mn1 Mn1 136.38(9) . 3_656 ?
O1B Mn1 Mn1 93.55(8) . 3_656 ?
O1C Mn1 Mn1 93.85(8) . 3_656 ?
O1 Mn1 K 99.63(8) . 3_656 ?
O1 Mn1 K 50.34(8) 3_656 3_656 ?
O3 Mn1 K 72.18(8) . 3_656 ?
O1A Mn1 K 134.14(9) . 3_656 ?
O1B Mn1 K 136.11(7) . 3_656 ?
O1C Mn1 K 46.64(7) . 3_656 ?
Mn1 Mn1 K 71.57(3) 3_656 3_656 ?
O1 Mn1 K 44.50(8) . . ?
O1 Mn1 K 92.46(8) 3_656 . ?
O3 Mn1 K 143.25(8) . . ?
O1A Mn1 K 82.93(9) . . ?
O1B Mn1 K 50.51(7) . . ?
O1C Mn1 K 134.36(8) . . ?
Mn1 Mn1 K 63.83(4) 3_656 . ?
K Mn1 K 135.41(2) 3_656 . ?
O2 Mn2 O1 89.29(12) . . ?
O2 Mn2 O2C 169.43(12) . . ?
O1 Mn2 O2C 99.08(12) . . ?
O2 Mn2 O1D 90.20(12) . . ?
O1 Mn2 O1D 175.72(11) . . ?
O2C Mn2 O1D 81.94(12) . . ?
O2 Mn2 O2A 97.39(11) . . ?
O1 Mn2 O2A 85.65(11) . . ?
O2C Mn2 O2A 89.73(11) . . ?
O1D Mn2 O2A 90.21(11) . . ?
O2 Mn2 O2B 81.77(10) . 3_656 ?
O1 Mn2 O2B 92.50(10) . 3_656 ?
O2C Mn2 O2B 91.35(11) . 3_656 ?
O1D Mn2 O2B 91.63(11) . 3_656 ?
O2A Mn2 O2B 177.98(11) . 3_656 ?
O2 Mn2 Mn3 36.19(8) . . ?
O1 Mn2 Mn3 86.60(8) . . ?
O2C Mn2 Mn3 137.29(8) . . ?
O1D Mn2 Mn3 95.48(9) . . ?
O2A Mn2 Mn3 132.98(8) . . ?
O2B Mn2 Mn3 45.97(7) 3_656 . ?
O2 Mn2 K 53.73(9) . . ?
O1 Mn2 K 48.02(8) . . ?
O2C Mn2 K 136.83(9) . . ?
O1D Mn2 K 128.87(9) . . ?
O2A Mn2 K 64.48(8) . . ?
O2B Mn2 K 113.64(8) 3_656 . ?
Mn3 Mn2 K 76.18(4) . . ?
O3 Mn3 O1E 90.93(12) 3_656 . ?
O3 Mn3 O2 90.78(11) 3_656 . ?
O1E Mn3 O2 177.96(13) . . ?
O3 Mn3 O1G 175.28(11) 3_656 . ?
O1E Mn3 O1G 85.12(12) . . ?
O2 Mn3 O1G 93.12(12) . . ?
O3 Mn3 O1F 92.90(12) 3_656 . ?
O1E Mn3 O1F 88.82(11) . . ?
O2 Mn3 O1F 92.22(11) . . ?
O1G Mn3 O1F 89.62(12) . . ?
O3 Mn3 O2B 85.74(11) 3_656 3_656 ?
O1E Mn3 O2B 98.54(11) . 3_656 ?
O2 Mn3 O2B 80.48(10) . 3_656 ?
O1G Mn3 O2B 92.28(11) . 3_656 ?
O1F Mn3 O2B 172.54(10) . 3_656 ?
O3 Mn3 Mn2 83.82(9) 3_656 . ?
O1E Mn3 Mn2 143.75(9) . . ?
O2 Mn3 Mn2 35.46(8) . . ?
O1G Mn3 Mn2 97.84(9) . . ?
O1F Mn3 Mn2 127.17(8) . . ?
O2B Mn3 Mn2 45.40(7) 3_656 . ?
O2 Mn4 O2D 94.81(12) . . ?
O2 Mn4 O2F 91.59(12) . . ?
O2D Mn4 O2F 173.31(12) . . ?
O2 Mn4 O1H 165.22(12) . . ?
O2D Mn4 O1H 86.73(13) . . ?
O2F Mn4 O1H 86.58(12) . . ?
O2 Mn4 O2G 98.22(11) . . ?
O2D Mn4 O2G 88.67(12) . . ?
O2F Mn4 O2G 92.31(13) . . ?
O1H Mn4 O2G 96.51(12) . . ?
O2 Mn4 O2H 105.11(11) . . ?
O2D Mn4 O2H 94.21(12) . . ?
O2F Mn4 O2H 82.25(12) . . ?
O1H Mn4 O2H 60.11(11) . . ?
O2G Mn4 O2H 156.14(10) . . ?
O2 Mn4 C1H 134.59(14) . . ?
O2D Mn4 C1H 91.20(13) . . ?
O2F Mn4 C1H 82.93(13) . . ?
O1H Mn4 C1H 30.63(13) . . ?
O2G Mn4 C1H 126.94(13) . . ?
O2H Mn4 C1H 29.48(12) . . ?
O2 Mn4 K 60.49(9) . . ?
O2D Mn4 K 119.48(9) . . ?
O2F Mn4 K 62.41(10) . . ?
O1H Mn4 K 106.05(9) . . ?
O2G Mn4 K 144.22(8) . . ?
O2H Mn4 K 51.02(7) . . ?
C1H Mn4 K 77.49(11) . . ?
O1C K O2H 166.76(9) 3_656 . ?
O1C K N1 100.81(11) 3_656 . ?
O2H K N1 85.08(11) . . ?
O1C K O1 67.20(8) 3_656 . ?
O2H K O1 107.90(9) . . ?
N1 K O1 166.63(10) . . ?
O1C K O1B 67.39(8) 3_656 . ?
O2H K O1B 122.31(9) . . ?
N1 K O1B 108.03(11) . . ?
O1 K O1B 62.68(8) . . ?
O1C K O2 96.53(8) 3_656 . ?
O2H K O2 71.45(8) . . ?
N1 K O2 136.45(10) . . ?
O1 K O2 53.96(7) . . ?
O1B K O2 115.52(8) . . ?
O1C K O2F 110.35(9) 3_656 . ?
O2H K O2F 58.17(8) . . ?
N1 K O2F 83.60(10) . . ?
O1 K O2F 105.73(8) . . ?
O1B K O2F 168.34(8) . . ?
O2 K O2F 52.88(8) . . ?
O1C K O2A 117.91(8) 3_656 . ?
O2H K O2A 60.40(8) . . ?
N1 K O2A 138.78(10) . . ?
O1 K O2A 51.36(7) . . ?
O1B K O2A 76.99(8) . . ?
O2 K O2A 55.93(7) . . ?
O2F K O2A 94.93(9) . . ?
O1C K Mn4 124.36(7) 3_656 . ?
O2H K Mn4 42.51(6) . . ?
N1 K Mn4 108.90(9) . . ?
O1 K Mn4 83.53(6) . . ?
O1B K Mn4 137.30(7) . . ?
O2 K Mn4 32.34(5) . . ?
O2F K Mn4 33.78(6) . . ?
O2A K Mn4 61.15(6) . . ?
O1C K Mn1 37.98(6) 3_656 3_656 ?
O2H K Mn1 133.64(7) . 3_656 ?
N1 K Mn1 138.32(9) . 3_656 ?
O1 K Mn1 31.10(5) . 3_656 ?
O1B K Mn1 67.83(5) . 3_656 ?
O2 K Mn1 64.78(5) . 3_656 ?
O2F K Mn1 103.06(6) . 3_656 ?
O2A K Mn1 82.28(5) . 3_656 ?
Mn4 K Mn1 96.92(3) . 3_656 ?
O1C K Mn2 92.54(7) 3_656 . ?
O2H K Mn2 79.86(7) . . ?
N1 K Mn2 163.33(9) . . ?
O1 K Mn2 29.88(5) . . ?
O1B K Mn2 86.23(7) . . ?
O2 K Mn2 30.27(5) . . ?
O2F K Mn2 82.42(7) . . ?
O2A K Mn2 34.58(5) . . ?
Mn4 K Mn2 54.74(3) . . ?
Mn1 K Mn2 54.60(2) 3_656 . ?
Mn1 O1 Mn2 121.79(14) . . ?
Mn1 O1 Mn1 97.88(12) . 3_656 ?
Mn2 O1 Mn1 125.59(13) . 3_656 ?
Mn1 O1 K 107.87(11) . . ?
Mn2 O1 K 102.10(10) . . ?
Mn1 O1 K 98.56(11) 3_656 . ?
Mn4 O2 Mn2 124.51(14) . . ?
Mn4 O2 Mn3 119.58(14) . . ?
Mn2 O2 Mn3 108.35(12) . . ?
Mn4 O2 K 87.17(10) . . ?
Mn2 O2 K 96.00(10) . . ?
Mn3 O2 K 116.12(12) . . ?
Mn3 O3 Mn1 131.81(15) 3_656 . ?
Mn3 O3 H3 111.5 3_656 . ?
Mn1 O3 H3 107.1 . . ?
C1A O1A Mn1 130.1(3) . . ?
C1A O2A Mn2 126.2(3) . . ?
C1A O2A K 98.2(3) . . ?
Mn2 O2A K 80.93(9) . . ?
O2A C1A O1A 125.9(4) . . ?
O2A C1A C2A 118.2(4) . . ?
O1A C1A C2A 115.8(4) . . ?
C3A C2A C4A 111.0(4) . . ?
C3A C2A C5A 110.7(4) . . ?
C4A C2A C5A 109.8(4) . . ?
C3A C2A C1A 110.5(4) . . ?
C4A C2A C1A 105.2(4) . . ?
C5A C2A C1A 109.5(3) . . ?
C2A C3A H3A1 109.5 . . ?
C2A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C2A C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C2A C4A H4A1 109.5 . . ?
C2A C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
C2A C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
C2A C5A H5A1 109.5 . . ?
C2A C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
C2A C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
C1B O1B Mn1 119.9(2) . . ?
C1B O1B K 135.2(3) . . ?
Mn1 O1B K 93.91(10) . . ?
C1B O2B Mn2 120.6(2) . 3_656 ?
C1B O2B Mn3 129.6(2) . 3_656 ?
Mn2 O2B Mn3 88.63(9) 3_656 3_656 ?
O1B C1B O2B 122.8(4) . . ?
O1B C1B C2B 121.3(4) . . ?
O2B C1B C2B 115.9(4) . . ?
C3B C2B C1B 110.6(3) . . ?
C3B C2B C5B 110.6(4) . . ?
C1B C2B C5B 109.6(4) . . ?
C3B C2B C4B 110.6(4) . . ?
C1B C2B C4B 106.1(4) . . ?
C5B C2B C4B 109.3(4) . . ?
C2B C3B H3B1 109.5 . . ?
C2B C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
C2B C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
C2B C4B H4B1 109.5 . . ?
C2B C4B H4B2 109.5 . . ?
H4B1 C4B H4B2 109.5 . . ?
C2B C4B H4B3 109.5 . . ?
H4B1 C4B H4B3 109.5 . . ?
H4B2 C4B H4B3 109.5 . . ?
C2B C5B H5B1 109.5 . . ?
C2B C5B H5B2 109.5 . . ?
H5B1 C5B H5B2 109.5 . . ?
C2B C5B H5B3 109.5 . . ?
H5B1 C5B H5B3 109.5 . . ?
H5B2 C5B H5B3 109.5 . . ?
C1C O1C Mn1 117.7(2) . . ?
C1C O1C K 142.0(2) . 3_656 ?
Mn1 O1C K 95.39(10) . 3_656 ?
C1C O2C Mn2 136.5(3) . . ?
O1C C1C O2C 124.0(4) . . ?
O1C C1C C2C 120.6(4) . . ?
O2C C1C C2C 115.4(4) . . ?
C5C C2C C4C 110.1(4) . . ?
C5C C2C C3C 109.9(4) . . ?
C4C C2C C3C 109.9(4) . . ?
C5C C2C C1C 110.4(4) . . ?
C4C C2C C1C 110.5(4) . . ?
C3C C2C C1C 105.9(3) . . ?
C2C C3C H3C1 109.5 . . ?
C2C C3C H3C2 109.5 . . ?
H3C1 C3C H3C2 109.5 . . ?
C2C C3C H3C3 109.5 . . ?
H3C1 C3C H3C3 109.5 . . ?
H3C2 C3C H3C3 109.5 . . ?
C2C C4C H4C1 109.5 . . ?
C2C C4C H4C2 109.5 . . ?
H4C1 C4C H4C2 109.5 . . ?
C2C C4C H4C3 109.5 . . ?
H4C1 C4C H4C3 109.5 . . ?
H4C2 C4C H4C3 109.5 . . ?
C2C C5C H5C1 109.5 . . ?
C2C C5C H5C2 109.5 . . ?
H5C1 C5C H5C2 109.5 . . ?
C2C C5C H5C3 109.5 . . ?
H5C1 C5C H5C3 109.5 . . ?
H5C2 C5C H5C3 109.5 . . ?
C1D O1D Mn2 126.8(3) . . ?
C1D O2D Mn4 130.2(3) . . ?
O1D C1D O2D 124.9(4) . . ?
O1D C1D C2D 117.7(4) . . ?
O2D C1D C2D 117.5(4) . . ?
C3D C2D C4D 110.8(5) . . ?
C3D C2D C5D 110.5(4) . . ?
C4D C2D C5D 109.5(5) . . ?
C3D C2D C1D 106.1(4) . . ?
C4D C2D C1D 109.5(4) . . ?
C5D C2D C1D 110.5(4) . . ?
C2D C3D H3D1 109.5 . . ?
C2D C3D H3D2 109.5 . . ?
H3D1 C3D H3D2 109.5 . . ?
C2D C3D H3D3 109.5 . . ?
H3D1 C3D H3D3 109.5 . . ?
H3D2 C3D H3D3 109.5 . . ?
C2D C4D H4D1 109.5 . . ?
C2D C4D H4D2 109.5 . . ?
H4D1 C4D H4D2 109.5 . . ?
C2D C4D H4D3 109.5 . . ?
H4D1 C4D H4D3 109.5 . . ?
H4D2 C4D H4D3 109.5 . . ?
C2D C5D H5D1 109.5 . . ?
C2D C5D H5D2 109.5 . . ?
H5D1 C5D H5D2 109.5 . . ?
C2D C5D H5D3 109.5 . . ?
H5D1 C5D H5D3 109.5 . . ?
H5D2 C5D H5D3 109.5 . . ?
C1E O1E Mn3 127.6(3) . . ?
O2E C1E O1E 125.0(4) . . ?
O2E C1E C2E 120.5(4) . . ?
O1E C1E C2E 114.5(4) . . ?
C5E C2E C4E 111.5(5) . . ?
C5E C2E C3E 108.8(5) . . ?
C4E C2E C3E 108.9(5) . . ?
C5E C2E C1E 106.6(4) . . ?
C4E C2E C1E 111.1(4) . . ?
C3E C2E C1E 109.9(4) . . ?
C2E C3E H3E1 109.5 . . ?
C2E C3E H3E2 109.5 . . ?
H3E1 C3E H3E2 109.5 . . ?
C2E C3E H3E3 109.5 . . ?
H3E1 C3E H3E3 109.5 . . ?
H3E2 C3E H3E3 109.5 . . ?
C2E C4E H4E1 109.5 . . ?
C2E C4E H4E2 109.5 . . ?
H4E1 C4E H4E2 109.5 . . ?
C2E C4E H4E3 109.5 . . ?
H4E1 C4E H4E3 109.5 . . ?
H4E2 C4E H4E3 109.5 . . ?
C2E C5E H5E1 109.5 . . ?
C2E C5E H5E2 109.5 . . ?
H5E1 C5E H5E2 109.5 . . ?
C2E C5E H5E3 109.5 . . ?
H5E1 C5E H5E3 109.5 . . ?
H5E2 C5E H5E3 109.5 . . ?
C1F O1F Mn3 130.9(3) . . ?
C1F O2F Mn4 124.0(3) . . ?
C1F O2F K 116.7(2) . . ?
Mn4 O2F K 83.80(10) . . ?
O1F C1F O2F 124.6(4) . . ?
O1F C1F C2F 119.4(4) . . ?
O2F C1F C2F 115.9(4) . . ?
C4F C2F C5F 111.4(5) . . ?
C4F C2F C1F 112.1(4) . . ?
C5F C2F C1F 109.7(4) . . ?
C4F C2F C3F 112.2(5) . . ?
C5F C2F C3F 107.2(4) . . ?
C1F C2F C3F 103.9(4) . . ?
C2F C3F H3F1 109.5 . . ?
C2F C3F H3F2 109.5 . . ?
H3F1 C3F H3F2 109.5 . . ?
C2F C3F H3F3 109.5 . . ?
H3F1 C3F H3F3 109.5 . . ?
H3F2 C3F H3F3 109.5 . . ?
C2F C4F H4F1 109.5 . . ?
C2F C4F H4F2 109.5 . . ?
H4F1 C4F H4F2 109.5 . . ?
C2F C4F H4F3 109.5 . . ?
H4F1 C4F H4F3 109.5 . . ?
H4F2 C4F H4F3 109.5 . . ?
C2F C5F H5F1 109.5 . . ?
C2F C5F H5F2 109.5 . . ?
H5F1 C5F H5F2 109.5 . . ?
C2F C5F H5F3 109.5 . . ?
H5F1 C5F H5F3 109.5 . . ?
H5F2 C5F H5F3 109.5 . . ?
C1G O1G Mn3 128.8(3) . . ?
C1G O2G Mn4 127.0(3) . . ?
O2G C1G O1G 125.5(4) . . ?
O2G C1G C2G 117.9(4) . . ?
O1G C1G C2G 116.5(4) . . ?
C6G C2G C8G 117.7(13) . . ?
C5G C2G C3G 115.6(6) . . ?
C6G C2G C1G 114.9(11) . . ?
C8G C2G C1G 111.3(8) . . ?
C5G C2G C1G 112.2(4) . . ?
C3G C2G C1G 110.9(4) . . ?
C5G C2G C4G 107.3(5) . . ?
C3G C2G C4G 106.7(6) . . ?
C1G C2G C4G 103.1(4) . . ?
C6G C2G C7G 103.9(12) . . ?
C8G C2G C7G 105.0(10) . . ?
C1G C2G C7G 101.9(7) . . ?
C2G C3G H3G1 109.5 . . ?
C2G C3G H3G2 109.5 . . ?
H3G1 C3G H3G2 109.5 . . ?
C2G C3G H3G3 109.5 . . ?
H3G1 C3G H3G3 109.5 . . ?
H3G2 C3G H3G3 109.5 . . ?
C2G C4G H4G1 109.5 . . ?
C2G C4G H4G2 109.5 . . ?
H4G1 C4G H4G2 109.5 . . ?
C2G C4G H4G3 109.5 . . ?
H4G1 C4G H4G3 109.5 . . ?
H4G2 C4G H4G3 109.5 . . ?
C2G C5G H5G1 109.5 . . ?
C2G C5G H5G2 109.5 . . ?
H5G1 C5G H5G2 109.5 . . ?
C2G C5G H5G3 109.5 . . ?
H5G1 C5G H5G3 109.5 . . ?
H5G2 C5G H5G3 109.5 . . ?
C2G C6G H6G1 109.5 . . ?
C2G C6G H6G2 109.5 . . ?
H6G1 C6G H6G2 109.5 . . ?
C2G C6G H6G3 109.5 . . ?
H6G1 C6G H6G3 109.5 . . ?
H6G2 C6G H6G3 109.5 . . ?
C2G C7G H7G1 109.5 . . ?
C2G C7G H7G2 109.5 . . ?
H7G1 C7G H7G2 109.5 . . ?
C2G C7G H7G3 109.5 . . ?
H7G1 C7G H7G3 109.5 . . ?
H7G2 C7G H7G3 109.5 . . ?
C2G C8G H8G1 109.5 . . ?
C2G C8G H8G2 109.5 . . ?
H8G1 C8G H8G2 109.5 . . ?
C2G C8G H8G3 109.5 . . ?
H8G1 C8G H8G3 109.5 . . ?
H8G2 C8G H8G3 109.5 . . ?
C1H O1H Mn4 98.6(3) . . ?
C1H O2H Mn4 81.9(3) . . ?
C1H O2H K 147.8(3) . . ?
Mn4 O2H K 86.48(9) . . ?
O2H C1H O1H 119.4(4) . . ?
O2H C1H C2H 122.6(4) . . ?
O1H C1H C2H 117.9(4) . . ?
O2H C1H Mn4 68.6(2) . . ?
O1H C1H Mn4 50.82(19) . . ?
C2H C1H Mn4 168.2(3) . . ?
C3H C2H C5H 112.8(5) . . ?
C3H C2H C4H 108.6(5) . . ?
C5H C2H C4H 108.4(6) . . ?
C3H C2H C1H 111.8(4) . . ?
C5H C2H C1H 106.2(4) . . ?
C4H C2H C1H 109.0(4) . . ?
C2H C3H H3H1 109.5 . . ?
C2H C3H H3H2 109.5 . . ?
H3H1 C3H H3H2 109.5 . . ?
C2H C3H H3H3 109.5 . . ?
H3H1 C3H H3H3 109.5 . . ?
H3H2 C3H H3H3 109.5 . . ?
C2H C4H H4H1 109.5 . . ?
C2H C4H H4H2 109.5 . . ?
H4H1 C4H H4H2 109.5 . . ?
C2H C4H H4H3 109.5 . . ?
H4H1 C4H H4H3 109.5 . . ?
H4H2 C4H H4H3 109.5 . . ?
C2H C5H H5H1 109.5 . . ?
C2H C5H H5H2 109.5 . . ?
H5H1 C5H H5H2 109.5 . . ?
C2H C5H H5H3 109.5 . . ?
H5H1 C5H H5H3 109.5 . . ?
H5H2 C5H H5H3 109.5 . . ?
C1 N1 K 157.7(6) . . ?
N1 C1 C2 176.9(11) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O20 C01 C02 115.9(10) . . ?
C01 O20 H20 109.5 . . ?
C01 C02 H02A 109.5 . . ?
C01 C02 H02B 109.5 . . ?
H02A C02 H02B 109.5 . . ?
C01 C02 H02C 109.5 . . ?
H02A C02 H02C 109.5 . . ?
H02B C02 H02C 109.5 . . ?
C031 O31 H31 109.5 . . ?
O41 C031 O31 130(2) . . ?
O41 C031 C041 124(2) . . ?
O31 C031 C041 106(2) . . ?
C031 C041 H04A 103.7 . . ?
C031 C041 H04B 109.5 . . ?
H04A C041 H04B 109.5 . . ?
C031 C041 H04C 115.0 . . ?
H04A C041 H04C 109.5 . . ?
H04B C041 H04C 109.5 . . ?
C032 O32 H32 109.5 . . ?
O42 C032 O32 118(2) . . ?
O42 C032 C042 122(3) . . ?
O32 C032 C042 113(3) . . ?
C032 C042 H04D 105.3 . . ?
C032 C042 H04E 111.0 . . ?
H04D C042 H04E 109.5 . . ?
C032 C042 H04F 112.0 . . ?
H04D C042 H04F 109.5 . . ?
H04E C042 H04F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Mn1 O1 Mn2 141.0(2) 3_656 . . . ?
O1A Mn1 O1 Mn2 -42.81(16) . . . . ?
O1B Mn1 O1 Mn2 -128.25(15) . . . . ?
O1C Mn1 O1 Mn2 47.33(15) . . . . ?
Mn1 Mn1 O1 Mn2 141.0(2) 3_656 . . . ?
K Mn1 O1 Mn2 93.60(13) 3_656 . . . ?
K Mn1 O1 Mn2 -117.32(18) . . . . ?
O1 Mn1 O1 Mn1 -0.001(1) 3_656 . . 3_656 ?
O1A Mn1 O1 Mn1 176.20(12) . . . 3_656 ?
O1B Mn1 O1 Mn1 90.76(12) . . . 3_656 ?
O1C Mn1 O1 Mn1 -93.66(11) . . . 3_656 ?
K Mn1 O1 Mn1 -47.38(10) 3_656 . . 3_656 ?
K Mn1 O1 Mn1 101.69(14) . . . 3_656 ?
O1 Mn1 O1 K -101.69(14) 3_656 . . . ?
O1A Mn1 O1 K 74.51(12) . . . . ?
O1B Mn1 O1 K -10.93(11) . . . . ?
O1C Mn1 O1 K 164.65(10) . . . . ?
Mn1 Mn1 O1 K -101.69(14) 3_656 . . . ?
K Mn1 O1 K -149.07(7) 3_656 . . . ?
O2D Mn4 O2 Mn2 -25.99(19) . . . . ?
O2F Mn4 O2 Mn2 152.10(18) . . . . ?
O1H Mn4 O2 Mn2 69.5(6) . . . . ?
O2G Mn4 O2 Mn2 -115.34(18) . . . . ?
O2H Mn4 O2 Mn2 69.69(19) . . . . ?
C1H Mn4 O2 Mn2 70.5(3) . . . . ?
K Mn4 O2 Mn2 95.33(17) . . . . ?
O2D Mn4 O2 Mn3 120.07(17) . . . . ?
O2F Mn4 O2 Mn3 -61.85(18) . . . . ?
O1H Mn4 O2 Mn3 -144.5(5) . . . . ?
O2G Mn4 O2 Mn3 30.72(18) . . . . ?
O2H Mn4 O2 Mn3 -144.25(15) . . . . ?
C1H Mn4 O2 Mn3 -143.48(18) . . . . ?
K Mn4 O2 Mn3 -118.61(18) . . . . ?
O2D Mn4 O2 K -121.32(10) . . . . ?
O2F Mn4 O2 K 56.76(10) . . . . ?
O1H Mn4 O2 K -25.9(5) . . . . ?
O2G Mn4 O2 K 149.33(10) . . . . ?
O2H Mn4 O2 K -25.64(11) . . . . ?
C1H Mn4 O2 K -24.9(2) . . . . ?
O1 Mn2 O2 Mn4 -125.55(17) . . . . ?
O2C Mn2 O2 Mn4 92.0(6) . . . . ?
O1D Mn2 O2 Mn4 50.20(18) . . . . ?
O2A Mn2 O2 Mn4 -40.03(19) . . . . ?
O2B Mn2 O2 Mn4 141.82(18) 3_656 . . . ?
Mn3 Mn2 O2 Mn4 149.2(3) . . . . ?
K Mn2 O2 Mn4 -90.69(17) . . . . ?
O1 Mn2 O2 Mn3 85.22(14) . . . . ?
O2C Mn2 O2 Mn3 -57.3(7) . . . . ?
O1D Mn2 O2 Mn3 -99.03(14) . . . . ?
O2A Mn2 O2 Mn3 170.74(13) . . . . ?
O2B Mn2 O2 Mn3 -7.41(13) 3_656 . . . ?
K Mn2 O2 Mn3 120.08(16) . . . . ?
O1 Mn2 O2 K -34.86(10) . . . . ?
O2C Mn2 O2 K -177.3(6) . . . . ?
O1D Mn2 O2 K 140.89(10) . . . . ?
O2A Mn2 O2 K 50.65(10) . . . . ?
O2B Mn2 O2 K -127.49(10) 3_656 . . . ?
Mn3 Mn2 O2 K -120.08(16) . . . . ?
Mn2 O2A C1A O1A 9.5(6) . . . . ?
K O2A C1A O1A -75.2(4) . . . . ?
Mn2 O2A C1A C2A -173.8(3) . . . . ?
K O2A C1A C2A 101.5(4) . . . . ?
Mn1 O1A C1A O2A 29.8(6) . . . . ?
Mn1 O1A C1A C2A -147.0(3) . . . . ?
O2A C1A C2A C3A 146.3(4) . . . . ?
O1A C1A C2A C3A -36.6(6) . . . . ?
O2A C1A C2A C4A -93.8(5) . . . . ?
O1A C1A C2A C4A 83.3(5) . . . . ?
O2A C1A C2A C5A 24.1(6) . . . . ?
O1A C1A C2A C5A -158.9(4) . . . . ?
Mn1 O1B C1B O2B 9.8(5) . . . . ?
K O1B C1B O2B -123.9(3) . . . . ?
Mn1 O1B C1B C2B -167.7(3) . . . . ?
K O1B C1B C2B 58.5(5) . . . . ?
Mn2 O2B C1B O1B 53.9(5) 3_656 . . . ?
Mn3 O2B C1B O1B -63.0(5) 3_656 . . . ?
Mn2 O2B C1B C2B -128.4(3) 3_656 . . . ?
Mn3 O2B C1B C2B 114.7(4) 3_656 . . . ?
O1B C1B C2B C3B -154.2(4) . . . . ?
O2B C1B C2B C3B 28.1(5) . . . . ?
O1B C1B C2B C5B -32.0(6) . . . . ?
O2B C1B C2B C5B 150.3(4) . . . . ?
O1B C1B C2B C4B 85.8(5) . . . . ?
O2B C1B C2B C4B -91.9(4) . . . . ?
Mn1 O1C C1C O2C 43.2(5) . . . . ?
K O1C C1C O2C -104.4(4) 3_656 . . . ?
Mn1 O1C C1C C2C -133.1(3) . . . . ?
K O1C C1C C2C 79.3(5) 3_656 . . . ?
Mn2 O2C C1C O1C -7.7(6) . . . . ?
Mn2 O2C C1C C2C 168.7(3) . . . . ?
O1C C1C C2C C5C -14.6(6) . . . . ?
O2C C1C C2C C5C 168.8(4) . . . . ?
O1C C1C C2C C4C -136.7(4) . . . . ?
O2C C1C C2C C4C 46.7(5) . . . . ?
O1C C1C C2C C3C 104.4(5) . . . . ?
O2C C1C C2C C3C -72.2(5) . . . . ?
Mn2 O1D C1D O2D 19.3(6) . . . . ?
Mn2 O1D C1D C2D -159.3(3) . . . . ?
Mn4 O2D C1D O1D 28.0(6) . . . . ?
Mn4 O2D C1D C2D -153.3(3) . . . . ?
O1D C1D C2D C3D 79.3(5) . . . . ?
O2D C1D C2D C3D -99.4(5) . . . . ?
O1D C1D C2D C4D -40.2(6) . . . . ?
O2D C1D C2D C4D 141.0(5) . . . . ?
O1D C1D C2D C5D -160.9(4) . . . . ?
O2D C1D C2D C5D 20.4(6) . . . . ?
Mn3 O1E C1E O2E 18.1(6) . . . . ?
Mn3 O1E C1E C2E -163.0(3) . . . . ?
O2E C1E C2E C5E 86.0(6) . . . . ?
O1E C1E C2E C5E -92.9(5) . . . . ?
O2E C1E C2E C4E -152.3(5) . . . . ?
O1E C1E C2E C4E 28.8(6) . . . . ?
O2E C1E C2E C3E -31.7(6) . . . . ?
O1E C1E C2E C3E 149.3(4) . . . . ?
Mn3 O1F C1F O2F -9.6(6) . . . . ?
Mn3 O1F C1F C2F 172.9(3) . . . . ?
Mn4 O2F C1F O1F -31.7(6) . . . . ?
K O2F C1F O1F 69.4(5) . . . . ?
Mn4 O2F C1F C2F 145.8(3) . . . . ?
K O2F C1F C2F -113.1(3) . . . . ?
O1F C1F C2F C4F -156.7(5) . . . . ?
O2F C1F C2F C4F 25.6(6) . . . . ?
O1F C1F C2F C5F -32.4(6) . . . . ?
O2F C1F C2F C5F 149.9(4) . . . . ?
O1F C1F C2F C3F 81.9(5) . . . . ?
O2F C1F C2F C3F -95.8(5) . . . . ?
Mn4 O2G C1G O1G -15.0(6) . . . . ?
Mn4 O2G C1G C2G 167.8(3) . . . . ?
Mn3 O1G C1G O2G -24.9(6) . . . . ?
Mn3 O1G C1G C2G 152.2(3) . . . . ?
O2G C1G C2G C6G -5.9(13) . . . . ?
O1G C1G C2G C6G 176.7(11) . . . . ?
O2G C1G C2G C8G 131.1(9) . . . . ?
O1G C1G C2G C8G -46.3(10) . . . . ?
O2G C1G C2G C5G -167.0(5) . . . . ?
O1G C1G C2G C5G 15.6(7) . . . . ?
O2G C1G C2G C3G -36.0(7) . . . . ?
O1G C1G C2G C3G 146.6(6) . . . . ?
O2G C1G C2G C4G 77.9(5) . . . . ?
O1G C1G C2G C4G -99.5(5) . . . . ?
O2G C1G C2G C7G -117.5(7) . . . . ?
O1G C1G C2G C7G 65.1(8) . . . . ?
Mn4 O2H C1H O1H 1.8(4) . . . . ?
K O2H C1H O1H 71.7(7) . . . . ?
Mn4 O2H C1H C2H -176.2(4) . . . . ?
K O2H C1H C2H -106.3(6) . . . . ?
K O2H C1H Mn4 69.9(5) . . . . ?
Mn4 O1H C1H O2H -2.2(5) . . . . ?
Mn4 O1H C1H C2H 175.9(4) . . . . ?
O2H C1H C2H C3H -145.1(5) . . . . ?
O1H C1H C2H C3H 36.8(7) . . . . ?
Mn4 C1H C2H C3H 52.5(19) . . . . ?
O2H C1H C2H C5H 91.5(6) . . . . ?
O1H C1H C2H C5H -86.5(6) . . . . ?
Mn4 C1H C2H C5H -70.9(18) . . . . ?
O2H C1H C2H C4H -25.1(7) . . . . ?
O1H C1H C2H C4H 156.9(5) . . . . ?
Mn4 C1H C2H C4H 172.5(15) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O20 H20 O2E 0.84 2.20 2.961(9) 150.1 2
O31 H31 O1H 0.84 2.59 3.42(2) 169.5 .
O32 H32 O32 0.84 2.82 3.48(5) 136.7 3_566
O32 H32 O42 0.84 1.92 2.76(4) 173.3 3_566

_refine_diff_density_max         0.591
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.101

_shelxl_version_number           2013-2




_publcif_funding_html            
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