# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_LFC02
_database_code_depnum_ccdc_archive 'CCDC 2327293'
loop_
_audit_author_name
_audit_author_address
'Xikui Fang'
;Harbin Institute of Technology
China
;
_audit_update_record             
;
2024-01-22 deposited with the CCDC.	2024-03-15 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT602_LFC02               
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check 
RESPONSE: There are a lot of disordered solvent water molecules in
the crystal lattice. Whereas some of them are located and properly
refined, many others are too disordered to be located or refined.
So typically in the crystal structure there are a fairly large solvent
accessible VOIDs, which are simply occupied by disordered solvent.
;
# end Validation Reply Form 

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H50 Mn3 N6 O53 P W9'
_chemical_formula_weight         3157.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.0162 2.2332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -7.1285 4.4676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           159
_space_group_name_H-M_alt        'P 3 1 c'
_space_group_name_Hall           'P 3 -2c'

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

_cell_length_a                   18.9481(5)
_cell_length_b                   18.9481(5)
_cell_length_c                   29.4882(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     9168.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9140
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      59.32

_exptl_crystal_description       prismatic
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.287
_exptl_crystal_F_000             5736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    16.727
_shelx_estimated_absorpt_T_min   0.038
_shelx_estimated_absorpt_T_max   0.135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4012
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_process_details   'Bruker APEX3'
_exptl_absorpt_special_details   SADABS-2012/1
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60704
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.342
_diffrn_reflns_theta_max         60.354
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_point_group_measured_fraction_full 0.925
_reflns_number_total             11811
_reflns_number_gt                10931
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.714
_reflns_Friedel_fraction_max     0.705
_reflns_Friedel_fraction_full    0.851

_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 P, W as well Mn atoms and partial C, O atoms were anisotropically refined,
 and all other atoms were isotropically refined due to low diffraction quality
 of the crystal.
 Hydrogen atoms were modeled according to idealized positions. 
 The missing hydrogen atoms, disordered countercation atoms and
 solvent water molecules (that could not be located in the Fourier
 difference map but were determined with elemental analyses, TGA and
 other techniques) were added to the formula in the final cycles of 
 refinement. Associated changes in formula weight, density, mu and
 F000 may account for the difference in calculated values and 
 reported ones. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0702P)²+31.3994P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 4274 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.060(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11811
_refine_ls_number_parameters     559
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.1111
_refine_ls_wR_factor_gt          0.1083
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1 C 0.8080(9) 0.9019(9) 1.0252(5) 0.033(3) Uani 1 1 d . . . . .
C2 C 0.8713(9) 0.8992(8) 0.9965(5) 0.030(3) Uani 1 1 d . . . . .
C3 C 0.7595(11) 0.8478(11) 1.0583(6) 0.045(4) Uani 1 1 d . . . . .
H3 H 0.765592 0.802613 1.066560 0.054 Uiso 1 1 calc R U . . .
C4 C 0.7001(13) 0.8617(14) 1.0798(6) 0.061(6) Uani 1 1 d . . . . .
H4 H 0.663139 0.823013 1.100909 0.073 Uiso 1 1 calc R U . . .
C5 C 0.6960(10) 0.9278(12) 1.0706(6) 0.048(4) Uani 1 1 d . . . . .
H5 H 0.658954 0.938911 1.086363 0.057 Uiso 1 1 calc R U . . .
C6 C 0.7485(9) 0.9825(11) 1.0362(5) 0.040(4) Uani 1 1 d . . . . .
C7 C 0.7488(10) 1.0606(11) 1.0205(6) 0.043(4) Uani 1 1 d . . . . .
C9 C 0.8106(9) 0.5086(8) 0.8336(5) 0.033(3) Uani 1 1 d . . . . .
C10 C 0.8219(12) 0.5593(11) 0.8700(6) 0.046(4) Uani 1 1 d . . . . .
H10 H 0.778818 0.567532 0.879832 0.055 Uiso 1 1 calc R U . . .
C11 C 0.8943(11) 0.5967(11) 0.8913(6) 0.048(4) Uani 1 1 d . . . . .
H11 H 0.904443 0.634205 0.915152 0.058 Uiso 1 1 calc R U . . .
C12 C 0.9536(11) 0.5794(12) 0.8776(7) 0.054(5) Uani 1 1 d . . . . .
H12 H 1.004583 0.603895 0.892790 0.065 Uiso 1 1 calc R U . . .
C13 C 0.9394(10) 0.5268(10) 0.8421(6) 0.039(3) Uani 1 1 d . . . . .
C14 C 0.9975(11) 0.5030(12) 0.8240(8) 0.059(5) Uani 1 1 d . . . . .
C15 C 0.7312(9) 0.2635(9) 0.8030(6) 0.037(4) Uani 1 1 d . . . . .
Mn1 Mn 0.84666(13) 0.41079(13) 0.76756(7) 0.0301(5) Uani 1 1 d . . . . .
Mn2 Mn 0.87055(13) 1.04567(13) 0.96269(7) 0.0272(4) Uani 1 1 d . . . . .
N1 N 0.8006(7) 0.9673(7) 1.0148(4) 0.029(2) Uani 1 1 d . . . . .
N2 N 0.8695(7) 0.4926(8) 0.8206(4) 0.033(3) Uani 1 1 d . . . . .
O1 O 0.6134(5) 0.2439(6) 0.6735(3) 0.0260(19) Uani 1 1 d . . . . .
O2 O 0.666667 0.333333 0.6048(5) 0.026(3) Uani 1 3 d S T P . .
O3 O 0.6540(7) 0.1757(6) 0.5998(3) 0.037(2) Uani 1 1 d . . . . .
O4 O 0.7445(8) 0.2178(8) 0.5188(4) 0.046(3) Uani 1 1 d . . . . .
O5 O 0.7592(7) 0.3685(7) 0.5347(3) 0.041(3) Uani 1 1 d . . . . .
O6 O 0.8020(7) 0.3017(7) 0.6008(3) 0.037(2) Uani 1 1 d . . . . .
O7 O 0.9096(7) 0.2827(7) 0.6562(4) 0.043(3) Uani 1 1 d . . . . .
O8 O 0.9057(6) 0.4263(6) 0.6488(3) 0.032(2) Uani 1 1 d . . . . .
O9 O 0.9539(7) 0.5935(6) 0.6515(4) 0.039(2) Uani 1 1 d . . . . .
O10 O 0.7885(6) 0.5330(6) 0.6739(3) 0.033(2) Uani 1 1 d . . . . .
O11 O 0.8533(6) 0.3397(6) 0.7245(3) 0.030(2) Uani 1 1 d . . . . .
O12 O 0.8855(6) 0.4930(6) 0.7234(4) 0.032(2) Uani 1 1 d . . . . .
O13 O 0.9699(7) 0.4492(7) 0.7926(4) 0.045(3) Uani 1 1 d . . . . .
O14 O 0.8033(6) 0.3257(6) 0.8131(3) 0.033(2) Uani 1 1 d . . . . .
O15 O 0.7403(6) 0.4272(6) 0.7714(3) 0.033(2) Uani 1 1 d . . . . .
O19 O 0.8049(6) 0.8646(6) 0.8690(3) 0.031(2) Uani 1 1 d . . . . .
O20 O 0.8282(6) 0.9500(6) 0.7953(3) 0.031(2) Uani 1 1 d . . . . .
O21 O 1.0863(5) 1.0623(5) 0.8705(3) 0.0210(17) Uani 1 1 d . . . . .
O22 O 1.000000 1.000000 0.8015(5) 0.023(3) Uani 1 3 d S T P . .
O23 O 0.8662(6) 0.8351(6) 0.7972(3) 0.031(2) Uani 1 1 d . . . . .
O24 O 0.9361(7) 1.0258(6) 0.7300(3) 0.034(2) Uani 1 1 d . . . . .
O25 O 0.8121(7) 0.8664(7) 0.7143(3) 0.039(2) Uani 1 1 d . . . . .
O26 O 0.9391(7) 1.2363(7) 0.8521(4) 0.037(2) Uani 1 1 d . . . . .
O27 O 0.8351(6) 1.0698(6) 0.8444(3) 0.029(2) Uani 1 1 d . . . . .
O28 O 0.6930(6) 0.9136(6) 0.8465(3) 0.035(2) Uani 1 1 d . . . . .
O29 O 0.9215(6) 1.1331(6) 0.9204(3) 0.031(2) Uani 1 1 d . . . . .
O30 O 0.7927(5) 0.9788(6) 0.9192(3) 0.0276(19) Uani 1 1 d . . . . .
O31 O 0.9010(6) 0.9456(6) 0.9654(3) 0.032(2) Uani 1 1 d . . . . .
O33 O 0.9552(6) 1.1118(7) 1.0073(3) 0.035(2) Uani 1 1 d . . . . .
O34 O 0.7965(7) 1.0966(7) 0.9888(4) 0.039(2) Uani 1 1 d . . . . .
O35 O 0.7027(9) 1.0801(9) 1.0386(6) 0.071(4) Uani 1 1 d . U . . .
O36 O 1.0700(9) 0.5374(12) 0.8399(6) 0.088(6) Uani 1 1 d . U . . .
O1W O 0.666667 0.333333 0.8848(10) 0.058(8) Uiso 0.75 3 d S . P A 1
O2W O 0.000000 0.000000 0.6392(12) 0.048(8) Uiso 0.6 3 d S . P B 1
O3W O 0.7191(13) 0.1012(13) 0.4499(7) 0.036(5) Uiso 0.5 1 d . . P C 1
O4W O 0.9449(15) 0.4413(14) 0.5480(8) 0.047(6) Uiso 0.5 1 d . . P D 1
O5W O 0.824(5) 0.163(5) 0.763(2) 0.069(19) Uiso 0.25 1 d . . P E 3
O16W O 0.724(3) 0.038(3) 0.7591(16) 0.042(10) Uiso 0.25 1 d . . P F 3
O6W O 0.8071(10) 0.0754(10) 0.7432(6) 0.022(3) Uiso 0.5 1 d . . P G 2
O7W O -0.087(2) -0.037(2) 0.6213(13) 0.029(8) Uiso 0.25 1 d . . P H 2
O8W O 0.9329(16) 0.3694(16) 0.9036(9) 0.055(6) Uiso 0.5 1 d . . P I 1
O9W O 0.922(3) 0.271(3) 0.9733(14) 0.037(9) Uiso 0.25 1 d . . P J 1
O10W O 0.807(3) 0.374(3) 0.9373(15) 0.039(10) Uiso 0.25 1 d . . P K 1
O11W O 0.077(2) 0.300(2) 0.9533(13) 0.030(8) Uiso 0.25 1 d . . P L 1
O12W O 0.8184(17) 0.0785(17) 0.6928(9) 0.055(6) Uiso 0.5 1 d . . P M 1
O13W O 0.795(5) 0.135(5) 0.756(3) 0.08(2) Uiso 0.25 1 d . . P N 1
O14W O 0.777(3) 0.718(3) 0.1408(17) 0.049(11) Uiso 0.25 1 d . . P O 1
O15W O 0.894(2) 0.237(2) 0.7644(10) 0.074(8) Uiso 0.5 1 d . . P P 1
P1 P 0.666667 0.333333 0.6584(2) 0.0271(12) Uani 1 3 d S T P . .
P2 P 1.000000 1.000000 0.8549(2) 0.0241(11) Uani 1 3 d S T P . .
W1 W 0.94426(4) 1.15010(4) 0.86077(2) 0.02691(15) Uani 1 1 d . . . . .
W2 W 0.79468(4) 0.95650(4) 0.85863(2) 0.02744(15) Uani 1 1 d . . . . .
W3 W 0.83995(4) 0.31424(4) 0.66463(2) 0.03007(16) Uani 1 1 d . . . . .
W4 W 0.88338(4) 0.91645(4) 0.75601(2) 0.02876(15) Uani 1 1 d . . . . .
W5 W 0.86835(4) 0.50184(4) 0.66287(2) 0.02982(16) Uani 1 1 d . . . . .
W6 W 0.71386(5) 0.26123(5) 0.55979(2) 0.03650(18) Uani 1 1 d . . . . .


_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
C1 N1 1.35(2) . ?
C1 C3 1.38(2) . ?
C1 C2 1.49(2) . ?
C2 O31 1.198(17) . ?
C2 O33 1.288(17) 2_765 ?
C3 C4 1.43(3) . ?
C4 C5 1.32(3) . ?
C5 C6 1.43(2) . ?
C6 N1 1.318(19) . ?
C6 C7 1.55(2) . ?
C7 O35 1.23(2) . ?
C7 O34 1.242(19) . ?
C9 N2 1.35(2) . ?
C9 C10 1.38(2) . ?
C9 C15 1.52(2) 2_655 ?
C10 C11 1.34(2) . ?
C11 C12 1.38(3) . ?
C12 C13 1.37(2) . ?
C13 N2 1.311(19) . ?
C13 C14 1.48(3) . ?
C14 O36 1.28(2) . ?
C14 O13 1.28(2) . ?
C15 O15 1.230(19) 3_665 ?
C15 O14 1.318(18) . ?
Mn1 O12 1.876(10) . ?
Mn1 O11 1.901(10) . ?
Mn1 O14 1.938(10) . ?
Mn1 N2 2.090(13) . ?
Mn1 O15 2.191(10) . ?
Mn1 O13 2.198(12) . ?
Mn2 O30 1.886(10) . ?
Mn2 O29 1.906(10) . ?
Mn2 O33 1.966(11) . ?
Mn2 N1 2.087(12) . ?
Mn2 O34 2.201(10) . ?
Mn2 O31 2.243(10) . ?
O1 P1 1.542(9) . ?
O1 W3 2.314(9) 3_665 ?
O1 W5 2.361(9) 3_665 ?
O2 P1 1.580(15) . ?
O2 W6 2.377(8) . ?
O2 W6 2.377(8) 3_665 ?
O2 W6 2.377(8) 2_655 ?
O3 W6 1.862(11) . ?
O3 W5 1.995(11) 3_665 ?
O4 W6 1.720(11) . ?
O5 W6 1.916(11) . ?
O5 W6 1.963(11) 2_655 ?
O6 W6 1.886(11) . ?
O6 W3 1.987(10) . ?
O7 W3 1.718(12) . ?
O8 W3 1.906(10) . ?
O8 W5 1.932(10) . ?
O9 W5 1.715(11) . ?
O10 W3 1.900(10) 2_655 ?
O10 W5 1.908(10) . ?
O11 W3 1.814(10) . ?
O12 W5 1.836(11) . ?
O19 W2 1.871(10) . ?
O19 W1 1.925(10) 2_765 ?
O20 W4 1.872(11) . ?
O20 W2 1.996(10) . ?
O21 P2 1.532(9) . ?
O21 W1 2.348(9) 3_675 ?
O21 W2 2.375(8) 3_675 ?
O22 P2 1.575(14) . ?
O22 W4 2.385(8) . ?
O22 W4 2.385(8) 3_675 ?
O22 W4 2.385(8) 2_765 ?
O23 W4 1.860(10) . ?
O23 W1 1.992(10) 2_765 ?
O24 W4 1.941(10) 3_675 ?
O24 W4 1.953(10) . ?
O25 W4 1.719(10) . ?
O26 W1 1.704(11) . ?
O27 W1 1.917(10) . ?
O27 W2 1.931(9) . ?
O28 W2 1.713(10) . ?
O29 W1 1.800(10) . ?
O30 W2 1.840(10) . ?

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
N1 C1 C3 120.4(14) . . ?
N1 C1 C2 111.0(13) . . ?
C3 C1 C2 128.6(15) . . ?
O31 C2 O33 125.0(14) . 2_765 ?
O31 C2 C1 120.0(13) . . ?
O33 C2 C1 115.0(12) 2_765 . ?
C1 C3 C4 118.0(16) . . ?
C5 C4 C3 120.6(17) . . ?
C4 C5 C6 118.8(16) . . ?
N1 C6 C5 120.3(16) . . ?
N1 C6 C7 114.8(13) . . ?
C5 C6 C7 124.8(14) . . ?
O35 C7 O34 126.5(17) . . ?
O35 C7 C6 119.7(15) . . ?
O34 C7 C6 113.8(13) . . ?
N2 C9 C10 121.2(14) . . ?
N2 C9 C15 112.0(12) . 2_655 ?
C10 C9 C15 126.8(15) . 2_655 ?
C11 C10 C9 119.4(16) . . ?
C10 C11 C12 118.4(16) . . ?
C13 C12 C11 120.5(16) . . ?
N2 C13 C12 120.6(15) . . ?
N2 C13 C14 113.3(15) . . ?
C12 C13 C14 126.0(16) . . ?
O36 C14 O13 125(2) . . ?
O36 C14 C13 119.0(19) . . ?
O13 C14 C13 115.7(15) . . ?
O15 C15 O14 126.6(14) 3_665 . ?
O15 C15 C9 116.2(13) 3_665 3_665 ?
O14 C15 C9 117.2(14) . 3_665 ?
O12 Mn1 O11 89.3(4) . . ?
O12 Mn1 O14 178.3(4) . . ?
O11 Mn1 O14 91.4(4) . . ?
O12 Mn1 N2 93.1(5) . . ?
O11 Mn1 N2 164.5(5) . . ?
O14 Mn1 N2 86.7(5) . . ?
O12 Mn1 O15 85.7(4) . . ?
O11 Mn1 O15 121.8(4) . . ?
O14 Mn1 O15 92.6(4) . . ?
N2 Mn1 O15 73.7(4) . . ?
O12 Mn1 O13 92.7(5) . . ?
O11 Mn1 O13 91.3(4) . . ?
O14 Mn1 O13 88.9(4) . . ?
N2 Mn1 O13 73.3(5) . . ?
O15 Mn1 O13 146.8(4) . . ?
O30 Mn2 O29 91.4(4) . . ?
O30 Mn2 O33 176.6(4) . . ?
O29 Mn2 O33 89.3(5) . . ?
O30 Mn2 N1 91.0(4) . . ?
O29 Mn2 N1 165.0(5) . . ?
O33 Mn2 N1 89.2(4) . . ?
O30 Mn2 O34 94.4(4) . . ?
O29 Mn2 O34 90.3(4) . . ?
O33 Mn2 O34 89.0(4) . . ?
N1 Mn2 O34 74.7(4) . . ?
O30 Mn2 O31 84.4(4) . . ?
O29 Mn2 O31 121.7(4) . . ?
O33 Mn2 O31 92.4(4) . . ?
N1 Mn2 O31 73.3(4) . . ?
O34 Mn2 O31 148.0(4) . . ?
C6 N1 C1 121.6(13) . . ?
C6 N1 Mn2 118.4(10) . . ?
C1 N1 Mn2 119.9(9) . . ?
C13 N2 C9 119.7(13) . . ?
C13 N2 Mn1 120.8(11) . . ?
C9 N2 Mn1 119.4(9) . . ?
P1 O1 W3 128.0(5) . 3_665 ?
P1 O1 W5 129.8(5) . 3_665 ?
W3 O1 W5 90.4(3) 3_665 3_665 ?
P1 O2 W6 124.0(3) . . ?
P1 O2 W6 124.0(3) . 3_665 ?
W6 O2 W6 91.8(4) . 3_665 ?
P1 O2 W6 124.0(3) . 2_655 ?
W6 O2 W6 91.8(4) . 2_655 ?
W6 O2 W6 91.8(4) 3_665 2_655 ?
W6 O3 W5 149.4(6) . 3_665 ?
W6 O5 W6 123.3(5) . 2_655 ?
W6 O6 W3 148.2(6) . . ?
W3 O8 W5 119.7(5) . . ?
W3 O10 W5 153.5(6) 2_655 . ?
W3 O11 Mn1 142.0(6) . . ?
W5 O12 Mn1 137.5(5) . . ?
C14 O13 Mn1 116.7(11) . . ?
C15 O14 Mn1 113.9(10) . . ?
C15 O15 Mn1 118.2(9) 2_655 . ?
W2 O19 W1 155.8(6) . 2_765 ?
W4 O20 W2 148.2(5) . . ?
P2 O21 W1 127.5(5) . 3_675 ?
P2 O21 W2 129.5(5) . 3_675 ?
W1 O21 W2 89.7(3) 3_675 3_675 ?
P2 O22 W4 124.2(3) . . ?
P2 O22 W4 124.2(3) . 3_675 ?
W4 O22 W4 91.5(4) . 3_675 ?
P2 O22 W4 124.2(3) . 2_765 ?
W4 O22 W4 91.5(4) . 2_765 ?
W4 O22 W4 91.5(4) 3_675 2_765 ?
W4 O23 W1 150.0(6) . 2_765 ?
W4 O24 W4 122.7(5) 3_675 . ?
W1 O27 W2 119.9(5) . . ?
W1 O29 Mn2 140.1(5) . . ?
W2 O30 Mn2 135.7(5) . . ?
C2 O31 Mn2 115.1(9) . . ?
C2 O33 Mn2 115.0(9) 3_675 . ?
C7 O34 Mn2 118.1(10) . . ?
O1 P1 O1 112.0(4) . 2_655 ?
O1 P1 O1 112.0(4) . 3_665 ?
O1 P1 O1 112.0(4) 2_655 3_665 ?
O1 P1 O2 106.8(4) . . ?
O1 P1 O2 106.8(4) 2_655 . ?
O1 P1 O2 106.8(4) 3_665 . ?
O21 P2 O21 111.4(3) 3_675 2_765 ?
O21 P2 O21 111.4(3) 3_675 . ?
O21 P2 O21 111.4(3) 2_765 . ?
O21 P2 O22 107.5(4) 3_675 . ?
O21 P2 O22 107.5(4) 2_765 . ?
O21 P2 O22 107.5(4) . . ?
O26 W1 O29 101.3(5) . . ?
O26 W1 O27 99.6(5) . . ?
O29 W1 O27 92.1(4) . . ?
O26 W1 O19 101.1(5) . 3_675 ?
O29 W1 O19 94.2(4) . 3_675 ?
O27 W1 O19 156.8(4) . 3_675 ?
O26 W1 O23 97.9(5) . 3_675 ?
O29 W1 O23 160.8(4) . 3_675 ?
O27 W1 O23 83.3(4) . 3_675 ?
O19 W1 O23 83.4(4) 3_675 3_675 ?
O26 W1 O21 174.3(4) . 2_765 ?
O29 W1 O21 79.2(4) . 2_765 ?
O27 W1 O21 74.7(3) . 2_765 ?
O19 W1 O21 84.5(3) 3_675 2_765 ?
O23 W1 O21 81.7(3) 3_675 2_765 ?
O28 W2 O30 99.4(4) . . ?
O28 W2 O19 102.0(5) . . ?
O30 W2 O19 94.5(4) . . ?
O28 W2 O27 102.1(5) . . ?
O30 W2 O27 89.9(4) . . ?
O19 W2 O27 154.4(4) . . ?
O28 W2 O20 95.4(4) . . ?
O30 W2 O20 165.0(4) . . ?
O19 W2 O20 84.9(4) . . ?
O27 W2 O20 84.5(4) . . ?
O28 W2 O21 175.2(4) . 2_765 ?
O30 W2 O21 83.2(3) . 2_765 ?
O19 W2 O21 81.7(4) . 2_765 ?
O27 W2 O21 73.8(4) . 2_765 ?
O20 W2 O21 81.9(3) . 2_765 ?
O7 W3 O11 101.7(5) . . ?
O7 W3 O10 99.6(5) . 3_665 ?
O11 W3 O10 93.8(4) . 3_665 ?
O7 W3 O8 99.5(5) . . ?
O11 W3 O8 90.9(4) . . ?
O10 W3 O8 158.9(4) 3_665 . ?
O7 W3 O6 96.7(5) . . ?
O11 W3 O6 161.4(4) . . ?
O10 W3 O6 85.0(4) 3_665 . ?
O8 W3 O6 84.1(5) . . ?
O7 W3 O1 174.2(4) . 2_655 ?
O11 W3 O1 78.8(4) . 2_655 ?
O10 W3 O1 86.0(4) 3_665 2_655 ?
O8 W3 O1 74.8(4) . 2_655 ?
O6 W3 O1 82.7(4) . 2_655 ?
O25 W4 O23 104.3(5) . . ?
O25 W4 O20 102.3(5) . . ?
O23 W4 O20 88.9(4) . . ?
O25 W4 O24 99.1(5) . 2_765 ?
O23 W4 O24 90.1(4) . 2_765 ?
O20 W4 O24 158.1(4) . 2_765 ?
O25 W4 O24 98.5(5) . . ?
O23 W4 O24 157.2(4) . . ?
O20 W4 O24 87.7(4) . . ?
O24 W4 O24 84.9(7) 2_765 . ?
O25 W4 O22 168.5(5) . . ?
O23 W4 O22 84.4(4) . . ?
O20 W4 O22 85.1(3) . . ?
O24 W4 O22 73.0(3) 2_765 . ?
O24 W4 O22 72.8(4) . . ?
O9 W5 O12 99.3(5) . . ?
O9 W5 O10 102.4(5) . . ?
O12 W5 O10 93.8(4) . . ?
O9 W5 O8 101.4(5) . . ?
O12 W5 O8 89.7(4) . . ?
O10 W5 O8 155.1(4) . . ?
O9 W5 O3 97.0(5) . 2_655 ?
O12 W5 O3 163.5(4) . 2_655 ?
O10 W5 O3 85.4(4) . 2_655 ?
O8 W5 O3 84.3(4) . 2_655 ?
O9 W5 O1 174.1(4) . 2_655 ?
O12 W5 O1 83.1(4) . 2_655 ?
O10 W5 O1 82.7(4) . 2_655 ?
O8 W5 O1 73.2(4) . 2_655 ?
O3 W5 O1 80.4(4) 2_655 2_655 ?
O4 W6 O3 103.5(5) . . ?
O4 W6 O6 101.7(5) . . ?
O3 W6 O6 88.7(5) . . ?
O4 W6 O5 99.0(5) . . ?
O3 W6 O5 157.4(4) . . ?
O6 W6 O5 88.8(5) . . ?
O4 W6 O5 100.9(5) . 3_665 ?
O3 W6 O5 87.2(5) . 3_665 ?
O6 W6 O5 157.3(4) . 3_665 ?
O5 W6 O5 86.4(7) . 3_665 ?
O4 W6 O2 169.2(5) . . ?
O3 W6 O2 84.6(4) . . ?
O6 W6 O2 85.4(4) . . ?
O5 W6 O2 72.8(4) . . ?
O5 W6 O2 72.0(4) 3_665 . ?

_refine_diff_density_max         1.348
_refine_diff_density_min         -1.324
_refine_diff_density_rms         0.216



