# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1498633'
_audit_update_record             
;
2016-09-19 deposited with the CCDC.
2016-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C144 H126 Br12 Mn18 N24 Na6 O66'
_chemical_formula_sum            'C144 H126 Br12 Mn18 N24 Na6 O66'
_chemical_formula_weight         5334.47

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'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   'R -3 c'

loop_
_symmetry_equiv_pos_as_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'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-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'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   44.3099(12)
_cell_length_b                   44.3099(12)
_cell_length_c                   21.2242(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     36088(2)
_cell_formula_units_Z            6
_cell_measurement_temperature    100.05(10)
_cell_measurement_reflns_used    6593
_cell_measurement_theta_min      3.6842
_cell_measurement_theta_max      72.1412

_exptl_crystal_description       hexagon
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             15732
_exptl_absorpt_coefficient_mu    10.449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.50723
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)'


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24939
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.69
_diffrn_reflns_theta_max         66.99
_reflns_number_total             7153
_reflns_number_gt                5746
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1402P)²+102.5098P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7153
_refine_ls_number_parameters     415
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0688
_refine_ls_wR_factor_ref         0.2175
_refine_ls_wR_factor_gt          0.2089
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.137
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.88894(14) 0.70455(15) 0.8743(3) 0.0397(12) Uani 1 1 d DU . .
C2 C 0.92396(15) 0.70987(15) 0.8765(3) 0.0434(13) Uani 1 1 d . . .
C3 C 0.95096(15) 0.73652(14) 0.9110(3) 0.0390(12) Uani 1 1 d . . .
C4 C 0.98371(15) 0.73893(16) 0.9113(3) 0.0446(13) Uani 1 1 d . . .
H4 H 1.0019 0.7565 0.9341 0.054 Uiso 1 1 calc R . .
C5 C 0.98893(19) 0.7155(2) 0.8782(4) 0.065(2) Uani 1 1 d . . .
H5 H 1.0103 0.7165 0.8811 0.078 Uiso 1 1 calc R . .
C6 C 0.9632(2) 0.6904(2) 0.8404(5) 0.078(3) Uani 1 1 d . . .
H6 H 0.9680 0.6767 0.8138 0.094 Uiso 1 1 calc R . .
C7 C 0.92976(18) 0.68610(19) 0.8431(4) 0.0585(18) Uani 1 1 d . . .
H7 H 0.9114 0.6674 0.8226 0.070 Uiso 1 1 calc R . .
C9 C 0.94154(16) 0.88405(17) 1.0625(4) 0.0591(19) Uani 1 1 d . . .
C10 C 1.02801(16) 0.90854(15) 0.9367(3) 0.0477(15) Uani 1 1 d . . .
C23 C 0.7919(4) 0.6926(3) 1.1422(6) 0.111(4) Uani 1 1 d DU . .
H23A H 0.7840 0.6770 1.1774 0.167 Uiso 1 1 calc R . .
H23B H 0.7765 0.7017 1.1357 0.167 Uiso 1 1 calc R . .
H23C H 0.8150 0.7116 1.1505 0.167 Uiso 1 1 calc R . .
C24 C 0.7862(4) 0.6390(3) 1.0937(6) 0.113(4) Uani 1 1 d DU . .
H24A H 0.7794 0.6319 1.1366 0.169 Uiso 1 1 calc R . .
H24B H 0.8071 0.6384 1.0844 0.169 Uiso 1 1 calc R . .
H24C H 0.7679 0.6234 1.0659 0.169 Uiso 1 1 calc R . .
N1 N 0.87872(11) 0.72311(11) 0.9026(2) 0.0375(10) Uani 1 1 d . . .
N3 N 0.80849(12) 0.77297(14) 0.9514(3) 0.0505(13) Uani 1 1 d . . .
N4 N 0.7924(2) 0.6739(2) 1.0852(3) 0.082(2) Uani 1 1 d DU . .
O1 O 0.87069(9) 0.77339(10) 0.9612(2) 0.0401(9) Uani 1 1 d . . .
O2 O 0.84390(10) 0.71286(10) 0.8953(2) 0.0513(11) Uani 1 1 d . . .
O3 O 0.94769(9) 0.76074(10) 0.9428(2) 0.0432(9) Uani 1 1 d . . .
O4 O 0.93811(10) 0.80575(11) 1.0037(3) 0.0553(13) Uani 1 1 d . . .
O5 O 0.93107(19) 0.80542(19) 0.8621(4) 0.093(2) Uani 1 1 d U . .
O7 O 1.02901(11) 0.88033(11) 0.9526(3) 0.0661(15) Uani 1 1 d . . .
O8 O 1.02797(12) 0.82923(11) 1.0103(3) 0.0772(19) Uani 1 1 d . . .
O9 O 0.78534(11) 0.71135(12) 0.8872(3) 0.0612(14) Uani 1 1 d . . .
O11 O 0.84477(17) 0.77429(15) 0.8334(3) 0.0750(15) Uani 1 1 d . . .
Mn1 Mn 0.90744(2) 0.76380(2) 0.95887(5) 0.0423(3) Uani 1 1 d . . .
Mn2 Mn 1.06296(2) 0.87665(2) 0.99902(6) 0.0579(4) Uani 1 1 d . . .
Mn3 Mn 0.82767(2) 0.74258(2) 0.92356(5) 0.0411(3) Uani 1 1 d . . .
Br1 Br 0.88991(2) 0.72024(2) 1.05820(4) 0.0602(3) Uani 1 1 d . . .
Br2 Br 1.04341(2) 0.89637(2) 1.10779(5) 0.0704(3) Uani 1 1 d . . .
Na1 Na 0.98749(7) 0.82140(6) 0.93505(13) 0.0524(6) Uani 1 1 d . . .
O12 O 0.80879(14) 0.71764(14) 1.0222(3) 0.0724(15) Uani 1 1 d DU . .
C22 C 0.8018(2) 0.68818(17) 1.0293(4) 0.072(2) Uani 1 1 d DU . .
C11 C 0.99598(16) 0.90481(17) 0.9175(4) 0.0574(18) Uani 1 1 d . . .
H11 H 0.9759 0.8832 0.9208 0.069 Uiso 1 1 calc R . .
C12 C 0.99389(19) 0.93234(19) 0.8941(6) 0.086(3) Uani 1 1 d . . .
H12 H 0.9725 0.9294 0.8814 0.104 Uiso 1 1 calc R . .
C14 C 0.9691(2) 0.9147(2) 1.0871(5) 0.081(2) Uani 1 1 d U . .
H14 H 0.9913 0.9174 1.0875 0.098 Uiso 1 1 calc R . .
C13 C 1.0236(3) 0.9646(3) 0.8893(6) 0.091(3) Uani 1 1 d U . .
H13 H 1.0227 0.9831 0.8703 0.110 Uiso 1 1 calc R . .
C8 C 0.94878(15) 0.85730(16) 1.0429(4) 0.0489(15) Uani 1 1 d DU . .
N2 N 0.92644(12) 0.82851(13) 1.0188(3) 0.0461(12) Uani 1 1 d . . .
O10 O 1.0802(2) 0.8601(2) 0.9066(3) 0.100(2) Uani 1 1 d U . .
C17 C 0.75672(13) 0.71378(15) 0.8781(3) 0.0409(12) Uani 1 1 d . . .
C16 C 0.75227(13) 0.74031(16) 0.9024(3) 0.0410(12) Uani 1 1 d . . .
C18 C 0.72972(15) 0.68689(17) 0.8424(3) 0.0486(15) Uani 1 1 d . . .
H18 H 0.7325 0.6691 0.8252 0.058 Uiso 1 1 calc R . .
C15 C 0.77865(14) 0.76915(16) 0.9394(3) 0.0434(13) Uani 1 1 d DU . .
C19 C 0.69924(17) 0.6875(2) 0.8334(4) 0.072(2) Uani 1 1 d . . .
H19 H 0.6812 0.6698 0.8105 0.087 Uiso 1 1 calc R . .
C21 C 0.72131(18) 0.7401(2) 0.8931(4) 0.069(2) Uani 1 1 d . . .
H21 H 0.7182 0.7576 0.9105 0.083 Uiso 1 1 calc R . .
C20 C 0.6953(2) 0.7144(3) 0.8586(5) 0.091(3) Uani 1 1 d . . .
H20 H 0.6748 0.7148 0.8518 0.109 Uiso 1 1 calc R . .
H8 H 0.970(2) 0.856(3) 1.054(5) 0.109 Uiso 1 1 d D . .
H15 H 0.775(3) 0.788(2) 0.957(5) 0.109 Uiso 1 1 d D . .
H1 H 0.877(3) 0.684(2) 0.845(4) 0.109 Uiso 1 1 d 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 1.270(7) . ?
C1 C2 1.449(8) . ?
C1 H1 0.99(5) . ?
C2 C3 1.395(8) . ?
C2 C7 1.396(8) . ?
C3 O3 1.336(6) . ?
C3 C4 1.401(8) . ?
C4 C5 1.364(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.396(10) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C9 C10 1.391(8) 20_567 ?
C9 C14 1.397(10) . ?
C9 C8 1.436(8) . ?
C10 O7 1.317(7) . ?
C10 C9 1.391(8) 21_657 ?
C10 C11 1.405(8) . ?
C23 N4 1.475(14) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 N4 1.438(15) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
N1 O2 1.382(6) . ?
N1 Mn1 2.001(5) . ?
N3 C15 1.272(7) . ?
N3 O8 1.388(6) 20_567 ?
N3 Mn3 2.007(5) . ?
N4 C22 1.311(7) . ?
O1 Mn2 1.871(4) 20_567 ?
O1 Mn1 1.878(3) . ?
O1 Mn3 1.880(3) . ?
O2 Mn3 1.886(4) . ?
O3 Mn1 1.886(4) . ?
O3 Na1 2.371(4) . ?
O4 N2 1.381(6) . ?
O4 Mn1 1.918(4) . ?
O4 Na1 2.423(5) . ?
O5 Na1 2.717(8) . ?
O7 Mn2 1.872(4) . ?
O7 Na1 2.353(5) . ?
O8 N3 1.388(6) 21_657 ?
O8 Mn2 1.902(4) . ?
O8 Na1 2.295(5) . ?
O9 C17 1.339(7) . ?
O9 Mn3 1.853(4) . ?
O11 Mn3 2.268(6) . ?
Mn1 Br1 2.6969(14) . ?
Mn1 Na1 3.209(3) . ?
Mn2 O1 1.871(4) 21_657 ?
Mn2 N2 1.998(5) 21_657 ?
Mn2 O10 2.351(8) . ?
Mn2 Br2 2.7569(18) . ?
Mn2 Na1 3.291(3) . ?
Mn3 O12 2.319(7) . ?
O12 C22 1.190(6) . ?
C11 C12 1.363(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.380(13) . ?
C12 H12 0.9300 . ?
C14 C13 1.375(12) 20_567 ?
C14 H14 0.9300 . ?
C13 C14 1.375(12) 21_657 ?
C13 H13 0.9300 . ?
C8 N2 1.268(8) . ?
C8 H8 1.01(5) . ?
N2 Mn2 1.998(5) 20_567 ?
C17 C16 1.385(9) . ?
C17 C18 1.415(7) . ?
C16 C21 1.380(9) . ?
C16 C15 1.458(8) . ?
C18 C19 1.376(10) . ?
C18 H18 0.9300 . ?
C15 H15 1.00(5) . ?
C19 C20 1.397(12) . ?
C19 H19 0.9300 . ?
C21 C20 1.357(11) . ?
C21 H21 0.9300 . ?
C20 H20 0.9300 . ?

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 C2 125.3(5) . . ?
N1 C1 H1 132(7) . . ?
C2 C1 H1 103(7) . . ?
C3 C2 C7 120.1(5) . . ?
C3 C2 C1 123.4(5) . . ?
C7 C2 C1 116.5(6) . . ?
O3 C3 C2 123.6(5) . . ?
O3 C3 C4 117.4(5) . . ?
C2 C3 C4 119.0(5) . . ?
C5 C4 C3 120.1(6) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 121.7(6) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C7 118.6(6) . . ?
C5 C6 H6 120.7 . . ?
C7 C6 H6 120.7 . . ?
C2 C7 C6 120.0(6) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C10 C9 C14 117.7(6) 20_567 . ?
C10 C9 C8 124.5(5) 20_567 . ?
C14 C9 C8 117.6(6) . . ?
O7 C10 C9 122.4(5) . 21_657 ?
O7 C10 C11 118.3(5) . . ?
C9 C10 C11 119.3(5) 21_657 . ?
N4 C23 H23A 109.5 . . ?
N4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 H24A 109.5 . . ?
N4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C1 N1 O2 115.8(4) . . ?
C1 N1 Mn1 126.4(4) . . ?
O2 N1 Mn1 117.7(3) . . ?
C15 N3 O8 114.3(5) . 20_567 ?
C15 N3 Mn3 127.8(4) . . ?
O8 N3 Mn3 117.8(3) 20_567 . ?
C22 N4 C24 118.7(8) . . ?
C22 N4 C23 123.9(9) . . ?
C24 N4 C23 117.0(9) . . ?
Mn2 O1 Mn1 120.24(18) 20_567 . ?
Mn2 O1 Mn3 119.52(18) 20_567 . ?
Mn1 O1 Mn3 120.23(18) . . ?
N1 O2 Mn3 119.2(3) . . ?
C3 O3 Mn1 129.4(3) . . ?
C3 O3 Na1 123.9(3) . . ?
Mn1 O3 Na1 97.19(17) . . ?
N2 O4 Mn1 118.7(3) . . ?
N2 O4 Na1 123.0(4) . . ?
Mn1 O4 Na1 94.58(19) . . ?
C10 O7 Mn2 128.9(4) . . ?
C10 O7 Na1 129.3(4) . . ?
Mn2 O7 Na1 101.73(19) . . ?
N3 O8 Mn2 118.2(3) 21_657 . ?
N3 O8 Na1 137.5(4) 21_657 . ?
Mn2 O8 Na1 102.9(2) . . ?
C17 O9 Mn3 130.2(4) . . ?
O1 Mn1 O3 168.3(2) . . ?
O1 Mn1 O4 92.40(15) . . ?
O3 Mn1 O4 85.54(16) . . ?
O1 Mn1 N1 89.25(17) . . ?
O3 Mn1 N1 91.47(17) . . ?
O4 Mn1 N1 173.0(2) . . ?
O1 Mn1 Br1 99.72(14) . . ?
O3 Mn1 Br1 91.97(14) . . ?
O4 Mn1 Br1 96.71(18) . . ?
N1 Mn1 Br1 89.76(15) . . ?
O1 Mn1 Na1 124.26(13) . . ?
O3 Mn1 Na1 47.14(13) . . ?
O4 Mn1 Na1 48.84(15) . . ?
N1 Mn1 Na1 125.09(15) . . ?
Br1 Mn1 Na1 120.05(6) . . ?
O1 Mn2 O7 174.5(3) 21_657 . ?
O1 Mn2 O8 93.37(16) 21_657 . ?
O7 Mn2 O8 85.15(18) . . ?
O1 Mn2 N2 90.26(17) 21_657 21_657 ?
O7 Mn2 N2 91.02(19) . 21_657 ?
O8 Mn2 N2 175.7(2) . 21_657 ?
O1 Mn2 O10 85.3(2) 21_657 . ?
O7 Mn2 O10 89.4(3) . . ?
O8 Mn2 O10 88.5(3) . . ?
N2 Mn2 O10 89.6(3) 21_657 . ?
O1 Mn2 Br2 94.23(15) 21_657 . ?
O7 Mn2 Br2 91.1(2) . . ?
O8 Mn2 Br2 91.9(2) . . ?
N2 Mn2 Br2 90.08(18) 21_657 . ?
O10 Mn2 Br2 179.4(2) . . ?
O1 Mn2 Na1 132.60(12) 21_657 . ?
O7 Mn2 Na1 44.43(14) . . ?
O8 Mn2 Na1 42.81(15) . . ?
N2 Mn2 Na1 132.99(15) 21_657 . ?
O10 Mn2 Na1 78.0(2) . . ?
Br2 Mn2 Na1 102.57(6) . . ?
O9 Mn3 O1 178.7(2) . . ?
O9 Mn3 O2 86.75(18) . . ?
O1 Mn3 O2 92.29(16) . . ?
O9 Mn3 N3 90.76(19) . . ?
O1 Mn3 N3 90.21(17) . . ?
O2 Mn3 N3 177.48(18) . . ?
O9 Mn3 O11 90.6(2) . . ?
O1 Mn3 O11 90.3(2) . . ?
O2 Mn3 O11 92.2(2) . . ?
N3 Mn3 O11 87.4(3) . . ?
O9 Mn3 O12 91.8(2) . . ?
O1 Mn3 O12 87.4(2) . . ?
O2 Mn3 O12 97.3(2) . . ?
N3 Mn3 O12 83.2(2) . . ?
O11 Mn3 O12 170.3(2) . . ?
O8 Na1 O7 66.63(16) . . ?
O8 Na1 O3 101.85(17) . . ?
O7 Na1 O3 166.5(2) . . ?
O8 Na1 O4 98.7(2) . . ?
O7 Na1 O4 108.4(2) . . ?
O3 Na1 O4 65.20(14) . . ?
O8 Na1 O5 169.8(3) . . ?
O7 Na1 O5 119.1(2) . . ?
O3 Na1 O5 71.2(2) . . ?
O4 Na1 O5 71.7(2) . . ?
O8 Na1 Mn1 118.70(17) . . ?
O7 Na1 Mn1 142.90(18) . . ?
O3 Na1 Mn1 35.67(9) . . ?
O4 Na1 Mn1 36.58(10) . . ?
O5 Na1 Mn1 51.35(18) . . ?
O8 Na1 Mn2 34.28(11) . . ?
O7 Na1 Mn2 33.84(10) . . ?
O3 Na1 Mn2 135.87(14) . . ?
O4 Na1 Mn2 113.65(14) . . ?
O5 Na1 Mn2 152.80(18) . . ?
Mn1 Na1 Mn2 146.57(10) . . ?
C22 O12 Mn3 118.1(6) . . ?
O12 C22 N4 119.5(8) . . ?
C12 C11 C10 121.2(6) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C13 120.0(7) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C13 C14 C9 122.3(7) 20_567 . ?
C13 C14 H14 118.9 20_567 . ?
C9 C14 H14 118.9 . . ?
C14 C13 C12 119.1(8) 21_657 . ?
C14 C13 H13 120.5 21_657 . ?
C12 C13 H13 120.5 . . ?
N2 C8 C9 124.3(5) . . ?
N2 C8 H8 108(7) . . ?
C9 C8 H8 126(7) . . ?
C8 N2 O4 116.1(4) . . ?
C8 N2 Mn2 125.8(4) . 20_567 ?
O4 N2 Mn2 118.1(3) . 20_567 ?
O9 C17 C16 123.9(5) . . ?
O9 C17 C18 116.4(5) . . ?
C16 C17 C18 119.6(5) . . ?
C21 C16 C17 120.2(5) . . ?
C21 C16 C15 116.2(6) . . ?
C17 C16 C15 123.5(5) . . ?
C19 C18 C17 118.9(6) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
N3 C15 C16 123.3(5) . . ?
N3 C15 H15 115(7) . . ?
C16 C15 H15 122(7) . . ?
C18 C19 C20 120.4(6) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C20 C21 C16 120.5(7) . . ?
C20 C21 H21 119.8 . . ?
C16 C21 H21 119.8 . . ?
C21 C20 C19 120.4(7) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        66.99
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.379
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.130

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 27 1 ' '
2 0.000 0.000 0.250 1591 133 ' '
3 0.000 0.000 0.500 27 1 ' '
4 0.000 0.000 0.750 1591 134 ' '
5 0.333 0.667 0.917 1591 133 ' '
6 0.333 0.667 0.417 1591 134 ' '
7 0.333 0.667 0.167 27 1 ' '
8 0.333 0.667 0.667 27 1 ' '
9 0.667 0.333 0.583 1591 133 ' '
10 0.667 0.333 0.083 1591 134 ' '
11 0.667 0.333 0.833 27 1 ' '
12 0.667 0.333 0.333 27 1 ' '
_platon_squeeze_details          
;
;

