# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_DNL-2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C3.42 Al2 F2 H0 Mn0.56 N0 O11.84 P3'
_chemical_formula_weight         446.16

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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   P6(3)/m

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_cell_length_a                   13.2544(2)
_cell_length_b                   13.2544(2)
_cell_length_c                   15.6722(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2384.41(8)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10738
_cell_measurement_theta_min      3.0676
_cell_measurement_theta_max      26.3123

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.1677
_exptl_crystal_size_mid          0.1281
_exptl_crystal_size_min          0.0985
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1309
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24844
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.55
_diffrn_reflns_theta_max         25.31
_reflns_number_total             1506
_reflns_number_gt                1355
_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)+(0.0674P)²+0.2187P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   notdet
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1506
_refine_ls_number_parameters     144
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1277
_refine_ls_wR_factor_gt          0.1202
_refine_ls_goodness_of_fit_ref   1.262
_refine_ls_restrained_S_all      1.261
_refine_ls_shift/su_max          0.000
_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
Mn1 Mn 0.6667 0.3333 0.65227(7) 0.0164(4) Uani 0.840(5) 3 d SP . .
Al1 Al 0.59749(9) 0.54365(9) 0.55814(7) 0.0163(3) Uani 1 1 d . . .
P11 P 0.6691(3) 0.5656(3) 0.7500 0.0176(9) Uani 0.784(9) 2 d SPD . .
P12 P 0.5968(11) 0.5038(9) 0.7500 0.021(3) Uani 0.216(9) 2 d SP . .
P21 P 0.47091(16) 0.28372(13) 0.50486(13) 0.0182(7) Uani 0.624(5) 1 d P . .
P22 P 0.4234(3) 0.2793(2) 0.5517(2) 0.0185(11) Uani 0.376(5) 1 d PD . .
F1 F 0.43859(17) 0.49316(17) 0.55746(13) 0.0190(5) Uani 1 1 d . . .
O1 O 0.6055(2) 0.5698(2) 0.67190(17) 0.0275(7) Uani 1 1 d . . .
O2 O 0.6913(3) 0.4646(3) 0.7500 0.0281(9) Uani 1 2 d S . .
O3 O 0.4158(2) 0.1646(2) 0.54346(18) 0.0254(7) Uani 1 1 d . . .
O4 O 0.3782(2) 0.3092(2) 0.47080(17) 0.0235(6) Uani 1 1 d . . .
O5 O 0.5522(2) 0.3780(2) 0.57102(16) 0.0210(6) Uani 1 1 d . . .
O6 O 0.7881(10) 0.6774(11) 0.7500 0.039(7) Uani 0.227(15) 2 d SPD . .
O7 O 0.3426(17) 0.260(2) 0.6282(11) 0.049(10) Uani 0.138(12) 1 d PD . .
C1 C 0.562(2) 0.260(2) 0.2500 0.137(10) Uani 0.86(3) 2 d SP . .
C2 C 0.592(2) 0.360(3) 0.2500 0.164(11) Uani 0.86(3) 2 d SP . .
C3 C 0.427(4) 0.173(3) 0.2500 0.27(2) Uani 0.86(3) 2 d SP . .
C4 C 0.320(5) 0.060(6) 0.2500 0.60(7) Uani 0.86(3) 2 d SP . .
O1W O 0.0000 0.0000 0.5000 1.15(17) Uiso 1 6 d S . .
O2W O 0.063(5) 0.142(4) 0.600(5) 0.82(4) Uiso 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
Mn1 O2 2.216(3) 3_665 ?
Mn1 O2 2.216(3) 2_655 ?
Mn1 O2 2.216(3) . ?
Mn1 O5 2.275(2) 2_655 ?
Mn1 O5 2.275(2) 3_665 ?
Mn1 O5 2.275(2) . ?
Mn1 Mn1 3.063(2) 10_557 ?
Al1 O1 1.809(3) . ?
Al1 O3 1.812(3) 3_665 ?
Al1 F1 1.864(2) . ?
Al1 O4 1.867(3) 7_666 ?
Al1 F1 1.875(2) 7_666 ?
Al1 O5 1.976(2) . ?
Al1 Al1 2.889(2) 7_666 ?
P11 P12 0.897(10) . ?
P11 O1 1.503(3) . ?
P11 O1 1.503(3) 10_557 ?
P11 O2 1.508(4) . ?
P11 O6 1.532(9) . ?
P12 O1 1.475(5) 10_557 ?
P12 O1 1.475(5) . ?
P12 O2 1.579(9) . ?
P21 P22 0.951(3) . ?
P21 O3 1.497(3) . ?
P21 O4 1.524(3) . ?
P21 O5 1.565(3) . ?
P22 O3 1.479(3) . ?
P22 O4 1.537(4) . ?
P22 O7 1.540(10) . ?
P22 O5 1.576(4) . ?
F1 Al1 1.875(2) 7_666 ?
O2 Mn1 2.216(3) 10_557 ?
O3 Al1 1.812(3) 2_655 ?
O4 Al1 1.867(3) 7_666 ?
C1 C2 1.18(2) . ?
C1 C2 1.26(2) 2_655 ?
C1 C3 1.58(4) . ?
C2 C1 1.26(2) 3_665 ?
C3 C4 1.46(5) . ?

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
O2 Mn1 O2 77.49(10) 3_665 2_655 ?
O2 Mn1 O2 77.49(11) 3_665 . ?
O2 Mn1 O2 77.49(10) 2_655 . ?
O2 Mn1 O5 98.03(11) 3_665 2_655 ?
O2 Mn1 O5 92.20(10) 2_655 2_655 ?
O2 Mn1 O5 169.39(11) . 2_655 ?
O2 Mn1 O5 92.20(10) 3_665 3_665 ?
O2 Mn1 O5 169.39(11) 2_655 3_665 ?
O2 Mn1 O5 98.03(11) . 3_665 ?
O5 Mn1 O5 91.71(10) 2_655 3_665 ?
O2 Mn1 O5 169.39(11) 3_665 . ?
O2 Mn1 O5 98.03(11) 2_655 . ?
O2 Mn1 O5 92.20(10) . . ?
O5 Mn1 O5 91.71(10) 2_655 . ?
O5 Mn1 O5 91.71(10) 3_665 . ?
O2 Mn1 Mn1 46.28(7) 3_665 10_557 ?
O2 Mn1 Mn1 46.28(7) 2_655 10_557 ?
O2 Mn1 Mn1 46.28(7) . 10_557 ?
O5 Mn1 Mn1 124.04(7) 2_655 10_557 ?
O5 Mn1 Mn1 124.04(7) 3_665 10_557 ?
O5 Mn1 Mn1 124.04(7) . 10_557 ?
O1 Al1 O3 96.78(13) . 3_665 ?
O1 Al1 F1 91.27(11) . . ?
O3 Al1 F1 171.76(12) 3_665 . ?
O1 Al1 O4 94.38(13) . 7_666 ?
O3 Al1 O4 94.13(12) 3_665 7_666 ?
F1 Al1 O4 86.99(11) . 7_666 ?
O1 Al1 F1 170.04(12) . 7_666 ?
O3 Al1 F1 93.14(11) 3_665 7_666 ?
F1 Al1 F1 78.79(10) . 7_666 ?
O4 Al1 F1 85.72(11) 7_666 7_666 ?
O1 Al1 O5 93.91(12) . . ?
O3 Al1 O5 91.09(12) 3_665 . ?
F1 Al1 O5 86.58(10) . . ?
O4 Al1 O5 169.61(12) 7_666 . ?
F1 Al1 O5 85.03(10) 7_666 . ?
O1 Al1 Al1 130.80(11) . 7_666 ?
O3 Al1 Al1 132.38(11) 3_665 7_666 ?
F1 Al1 Al1 39.54(7) . 7_666 ?
O4 Al1 Al1 85.28(9) 7_666 7_666 ?
F1 Al1 Al1 39.26(6) 7_666 7_666 ?
O5 Al1 Al1 84.57(9) . 7_666 ?
P12 P11 O1 70.8(3) . . ?
P12 P11 O1 70.8(3) . 10_557 ?
O1 P11 O1 109.1(3) . 10_557 ?
P12 P11 O2 77.5(5) . . ?
O1 P11 O2 113.27(17) . . ?
O1 P11 O2 113.27(17) 10_557 . ?
P12 P11 O6 175.4(8) . . ?
O1 P11 O6 106.8(4) . . ?
O1 P11 O6 106.8(4) 10_557 . ?
O2 P11 O6 107.1(7) . . ?
P11 P12 O1 74.2(5) . 10_557 ?
P11 P12 O1 74.2(5) . . ?
O1 P12 O1 112.2(6) 10_557 . ?
P11 P12 O2 68.8(6) . . ?
O1 P12 O2 110.8(5) 10_557 . ?
O1 P12 O2 110.8(5) . . ?
P22 P21 O3 70.4(2) . . ?
P22 P21 O4 72.6(2) . . ?
O3 P21 O4 110.69(18) . . ?
P22 P21 O5 73.0(2) . . ?
O3 P21 O5 110.63(18) . . ?
O4 P21 O5 111.36(17) . . ?
P21 P22 O3 72.4(2) . . ?
P21 P22 O4 71.2(2) . . ?
O3 P22 O4 111.0(2) . . ?
P21 P22 O7 174.6(9) . . ?
O3 P22 O7 102.2(9) . . ?
O4 P22 O7 111.0(9) . . ?
P21 P22 O5 71.8(2) . . ?
O3 P22 O5 111.0(2) . . ?
O4 P22 O5 110.1(2) . . ?
O7 P22 O5 111.3(9) . . ?
Al1 F1 Al1 101.21(10) . 7_666 ?
P12 O1 P11 35.0(4) . . ?
P12 O1 Al1 136.4(3) . . ?
P11 O1 Al1 140.90(18) . . ?
P11 O2 P12 33.7(4) . . ?
P11 O2 Mn1 132.80(11) . . ?
P12 O2 Mn1 115.4(3) . . ?
P11 O2 Mn1 132.80(11) . 10_557 ?
P12 O2 Mn1 115.4(3) . 10_557 ?
Mn1 O2 Mn1 87.45(14) . 10_557 ?
P22 O3 P21 37.25(13) . . ?
P22 O3 Al1 157.9(2) . 2_655 ?
P21 O3 Al1 136.07(19) . 2_655 ?
P21 O4 P22 36.18(12) . . ?
P21 O4 Al1 125.40(16) . 7_666 ?
P22 O4 Al1 125.72(18) . 7_666 ?
P21 O5 P22 35.23(12) . . ?
P21 O5 Al1 121.66(15) . . ?
P22 O5 Al1 120.27(16) . . ?
P21 O5 Mn1 116.45(13) . . ?
P22 O5 Mn1 118.57(15) . . ?
Al1 O5 Mn1 118.34(11) . . ?
C2 C1 C2 119(3) . 2_655 ?
C2 C1 C3 116(3) . . ?
C2 C1 C3 125(3) 2_655 . ?
C1 C2 C1 121(3) . 3_665 ?
C4 C3 C1 157(4) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.31
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.081
_database_code_depnum_ccdc_archive 'CCDC 997982'
