data_2010jaa0057_p-1

# start Validation Reply Form
_vrf_PUBL004_GLOBAL
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PROBLEM: The contact author's name and address are missing,
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_vrf_PUBL005_GLOBAL
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PROBLEM: _publ_contact_author_email, _publ_contact_author_fax and
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_vrf_PUBL006_GLOBAL
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PROBLEM: _publ_requested_journal is missing
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_vrf_PUBL008_GLOBAL
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PROBLEM: _publ_section_title is missing. Title of paper.
RESPONSE: ...
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_vrf_PUBL009_GLOBAL
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PROBLEM: _publ_author_name is missing. List of author(s) name(s).
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_vrf_PUBL010_GLOBAL
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_vrf_PUBL012_GLOBAL
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PROBLEM: _publ_section_abstract is missing.
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_vrf_PLAT417_2010jaa0057_p-1
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PROBLEM: Short Inter D-H..H-D       H99    ..  H99     ..       0.76 Ang. 
RESPONSE: Disordered F,OH groups with possibility of partially occupied H-sites
;
# end Validation Reply Form

#Added by publCIF (Thu 7. Jun 15:17:44 2012)


_audit_update_record
;
2012-06-07 # Formatted by publCIF
;
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'F2 H2 K2 Mn O8 P2'
_chemical_formula_weight          363.10
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 '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'
 'P'  'P'   0.1023   0.0942
 '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'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            triclinic
_symmetry_space_group_name_H-M    P-1
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    4.8208(2)
_cell_length_b                    8.2918(3)
_cell_length_c                    10.7559(5)
_cell_angle_alpha                 89.620(3)
_cell_angle_beta                  87.828(3)
_cell_angle_gamma                 87.621(3)
_cell_volume                      429.26(3)
_cell_formula_units_Z             2
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     8288
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.48
 
_exptl_crystal_description        needle
_exptl_crystal_colour             'Purple'
_exptl_crystal_size_max           0.04
_exptl_crystal_size_mid           0.01
_exptl_crystal_size_min           0.01
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     2.809
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              354
_exptl_absorpt_coefficient_mu     2.937
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.8916
_exptl_absorpt_correction_T_max   0.9712
_exptl_absorpt_process_details    ?
 
_exptl_special_details
?
 
_diffrn_ambient_temperature       120(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'Bruker-Nonius FR591 rotating anode' 
_diffrn_radiation_monochromator   '10cm confocal mirrors'
_diffrn_measurement_device_type   'Bruker-Nonius APEX II CCD camera on κ-goniostat' 
_diffrn_measurement_method        'φ & ω scans'
_diffrn_detector_area_resol_mean  '4096x4096pixels / 62x62mm'
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             8239
_diffrn_reflns_av_R_equivalents   0.0715
_diffrn_reflns_av_sigmaI/netI     0.0635
_diffrn_reflns_limit_h_min        -6
_diffrn_reflns_limit_h_max        6
_diffrn_reflns_limit_k_min        -10
_diffrn_reflns_limit_k_max        10
_diffrn_reflns_limit_l_min        -13
_diffrn_reflns_limit_l_max        13
_diffrn_reflns_theta_min          3.10
_diffrn_reflns_theta_max          27.82
_reflns_number_total              1981
_reflns_number_gt                 1570
_reflns_threshold_expression      >2σ(I)
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)'
_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 > 2σ(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)+(0.0000P)²+6.6160P] 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          1981
_refine_ls_number_parameters      141
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0795
_refine_ls_R_factor_gt            0.0576
_refine_ls_wR_factor_ref          0.1240
_refine_ls_wR_factor_gt           0.1123
_refine_ls_goodness_of_fit_ref    1.064
_refine_ls_restrained_S_all       1.064
_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
O1 O 0.2462(8) 0.6098(5) -0.1091(4) 0.0081(8) Uani 1 1 d . . .
O2 O 0.7739(9) 0.7015(5) -0.0093(4) 0.0109(9) Uani 1 1 d . . .
O3 O 0.0897(9) 1.2134(5) 0.2231(4) 0.0143(9) Uani 1 1 d . . .
O4 O 0.1608(9) 0.8950(5) -0.0416(4) 0.0105(9) Uani 1 1 d . . .
O10 O 0.1481(9) 0.6100(5) 0.4725(4) 0.0116(9) Uani 1 1 d . . .
O11 O 0.2558(9) 0.1905(5) 0.5096(4) 0.0108(9) Uani 1 1 d . . .
O12 O 0.8788(9) 0.6971(5) 0.2852(4) 0.0129(9) Uani 1 1 d . . .
O13 O 0.2054(8) 0.8869(5) 0.3829(4) 0.0086(8) Uani 1 1 d . . .
F1 F 0.3226(7) 0.5922(4) 0.1406(3) 0.0097(7) Uani 1 1 d . . .
F2 F 0.6635(7) 1.0851(4) 0.3560(3) 0.0108(7) Uani 1 1 d . . .
H98 H 0.1830 0.5546 0.5377 0.4(2) Uiso 1 1 d . . .
H99 H 0.0445 0.9611 0.0030 0.18(7) Uiso 1 1 d . . .
P1 P 1.0228(3) 0.74403(19) -0.08797(14) 0.0083(3) Uani 1 1 d . . .
P2 P 0.0018(3) 0.75909(19) 0.41125(15) 0.0089(3) Uani 1 1 d . . .
K1 K 0.4903(3) 0.39886(16) 0.33318(13) 0.0122(3) Uani 1 1 d . . .
K2 K 0.4933(3) 0.89970(16) 0.16567(12) 0.0115(3) Uani 1 1 d . . .
Mn1 Mn 0.5000 1.0000 0.5000 0.0073(3) Uani 1 2 d S . .
Mn2 Mn 0.5000 0.5000 0.0000 0.0077(3) Uani 1 2 d S . .
 
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
O1 P1 1.528(4) 1_455 ?
O1 Mn2 1.925(4) . ?
O1 K1 2.682(4) 2_665 ?
O2 P1 1.495(4) . ?
O2 Mn2 2.172(4) . ?
O2 K2 2.781(4) . ?
O3 P1 1.603(5) 2_675 ?
O3 K1 2.818(5) 1_565 ?
O3 K2 3.231(5) . ?
O3 K1 3.393(5) 1_465 ?
O4 P1 1.537(4) 1_455 ?
O4 K2 2.738(4) 2_675 ?
O4 K2 2.796(5) . ?
O10 P2 1.553(4) . ?
O10 K1 2.764(4) . ?
O10 K1 2.771(5) 2_666 ?
O11 P2 1.524(4) 2_566 ?
O11 Mn1 1.932(4) 1_545 ?
O11 K1 2.796(4) . ?
O12 P2 1.596(5) 1_655 ?
O12 K2 2.797(5) . ?
O12 K1 3.191(5) . ?
O13 P2 1.496(4) . ?
O13 Mn1 2.178(4) . ?
O13 K2 2.676(4) . ?
F1 Mn2 1.861(3) . ?
F1 K2 2.730(4) . ?
F1 K1 2.737(4) . ?
F2 Mn1 1.859(3) . ?
F2 K1 2.711(4) 1_565 ?
F2 K2 2.739(4) . ?
P1 O1 1.528(4) 1_655 ?
P1 O4 1.537(4) 1_655 ?
P1 O3 1.603(5) 2_675 ?
P1 K1 3.635(2) 2_765 ?
P1 K2 3.856(2) . ?
P2 O11 1.524(4) 2_566 ?
P2 O12 1.596(5) 1_455 ?
P2 K2 3.696(2) . ?
P2 K1 3.804(2) . ?
P2 K2 3.816(2) 1_455 ?
P2 K1 3.823(2) 2_566 ?
K1 O1 2.682(4) 2_665 ?
K1 F2 2.711(4) 1_545 ?
K1 O10 2.771(5) 2_666 ?
K1 O3 2.818(5) 1_545 ?
K1 O3 3.393(5) 1_645 ?
K1 P1 3.635(2) 2_765 ?
K1 Mn2 3.6741(13) . ?
K1 Mn1 3.7516(13) 1_545 ?
K2 O4 2.738(4) 2_675 ?
K2 Mn1 3.6980(13) . ?
K2 Mn2 3.7717(13) . ?
K2 P2 3.816(2) 1_655 ?
Mn1 F2 1.859(3) 2_676 ?
Mn1 O11 1.932(4) 1_565 ?
Mn1 O11 1.932(4) 2_666 ?
Mn1 O13 2.178(4) 2_676 ?
Mn1 K2 3.6980(13) 2_676 ?
Mn1 K1 3.7516(13) 1_565 ?
Mn1 K1 3.7516(13) 2_666 ?
Mn2 F1 1.861(3) 2_665 ?
Mn2 O1 1.925(4) 2_665 ?
Mn2 O2 2.172(4) 2_665 ?
Mn2 K1 3.6741(13) 2_665 ?
Mn2 K2 3.7717(13) 2_665 ?
 
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
P1 O1 Mn2 132.7(3) 1_455 . ?
P1 O1 K1 116.7(2) 1_455 2_665 ?
Mn2 O1 K1 104.60(17) . 2_665 ?
P1 O2 Mn2 135.2(3) . . ?
P1 O2 K2 126.1(2) . . ?
Mn2 O2 K2 98.44(15) . . ?
P1 O3 K1 121.7(2) 2_675 1_565 ?
P1 O3 K2 101.8(2) 2_675 . ?
K1 O3 K2 96.59(13) 1_565 . ?
P1 O3 K1 85.40(18) 2_675 1_465 ?
K1 O3 K1 101.42(13) 1_565 1_465 ?
K2 O3 K1 153.23(15) . 1_465 ?
P1 O4 K2 129.9(2) 1_455 2_675 ?
P1 O4 K2 124.2(2) 1_455 . ?
K2 O4 K2 90.27(13) 2_675 . ?
P2 O10 K1 121.0(2) . . ?
P2 O10 K1 128.7(2) . 2_666 ?
K1 O10 K1 91.88(13) . 2_666 ?
P2 O11 Mn1 134.8(3) 2_566 1_545 ?
P2 O11 K1 121.7(2) 2_566 . ?
Mn1 O11 K1 103.52(17) 1_545 . ?
P2 O12 K2 118.0(2) 1_655 . ?
P2 O12 K1 111.8(2) 1_655 . ?
K2 O12 K1 97.68(13) . . ?
P2 O13 Mn1 131.1(2) . . ?
P2 O13 K2 122.2(2) . . ?
Mn1 O13 K2 98.73(15) . . ?
Mn2 F1 K2 109.01(15) . . ?
Mn2 F1 K1 104.46(14) . . ?
K2 F1 K1 111.41(13) . . ?
Mn1 F2 K1 108.90(14) . 1_565 ?
Mn1 F2 K2 105.46(15) . . ?
K1 F2 K2 112.22(13) 1_565 . ?
O2 P1 O1 116.3(2) . 1_655 ?
O2 P1 O4 112.6(3) . 1_655 ?
O1 P1 O4 108.8(2) 1_655 1_655 ?
O2 P1 O3 106.0(2) . 2_675 ?
O1 P1 O3 105.4(2) 1_655 2_675 ?
O4 P1 O3 107.0(2) 1_655 2_675 ?
O2 P1 K1 144.29(19) . 2_765 ?
O1 P1 K1 41.22(16) 1_655 2_765 ?
O4 P1 K1 102.37(18) 1_655 2_765 ?
O3 P1 K1 68.52(17) 2_675 2_765 ?
O2 P1 K2 35.63(17) . . ?
O1 P1 K2 140.07(17) 1_655 . ?
O4 P1 K2 78.02(17) 1_655 . ?
O3 P1 K2 109.99(17) 2_675 . ?
K1 P1 K2 178.51(6) 2_765 . ?
O13 P2 O11 116.6(2) . 2_566 ?
O13 P2 O10 110.5(2) . . ?
O11 P2 O10 109.0(2) 2_566 . ?
O13 P2 O12 109.9(2) . 1_455 ?
O11 P2 O12 103.7(2) 2_566 1_455 ?
O10 P2 O12 106.5(2) . 1_455 ?
O13 P2 K2 37.80(16) . . ?
O11 P2 K2 143.39(17) 2_566 . ?
O10 P2 K2 106.01(17) . . ?
O12 P2 K2 75.95(17) 1_455 . ?
O13 P2 K1 96.82(17) . . ?
O11 P2 K1 142.44(17) 2_566 . ?
O10 P2 K1 38.52(17) . . ?
O12 P2 K1 78.33(17) 1_455 . ?
K2 P2 K1 74.03(4) . . ?
O13 P2 K2 95.20(17) . 1_455 ?
O11 P2 K2 77.83(18) 2_566 1_455 ?
O10 P2 K2 145.03(19) . 1_455 ?
O12 P2 K2 40.35(16) 1_455 1_455 ?
K2 P2 K2 79.83(4) . 1_455 ?
K1 P2 K2 117.63(5) . 1_455 ?
O13 P2 K1 142.85(18) . 2_566 ?
O11 P2 K1 38.51(16) 2_566 2_566 ?
O10 P2 K1 72.08(17) . 2_566 ?
O12 P2 K1 104.23(18) 1_455 2_566 ?
K2 P2 K1 178.07(5) . 2_566 ?
K1 P2 K1 104.10(4) . 2_566 ?
K2 P2 K1 101.58(5) 1_455 2_566 ?
O1 K1 F2 86.11(12) 2_665 1_545 ?
O1 K1 F1 58.01(11) 2_665 . ?
F2 K1 F1 134.98(12) 1_545 . ?
O1 K1 O10 138.38(13) 2_665 . ?
F2 K1 O10 135.19(13) 1_545 . ?
F1 K1 O10 82.84(12) . . ?
O1 K1 O10 112.84(13) 2_665 2_666 ?
F2 K1 O10 74.44(12) 1_545 2_666 ?
F1 K1 O10 141.28(13) . 2_666 ?
O10 K1 O10 88.12(13) . 2_666 ?
O1 K1 O11 140.10(13) 2_665 . ?
F2 K1 O11 57.34(11) 1_545 . ?
F1 K1 O11 138.48(13) . . ?
O10 K1 O11 78.50(13) . . ?
O10 K1 O11 74.94(13) 2_666 . ?
O1 K1 O3 85.61(13) 2_665 1_545 ?
F2 K1 O3 73.13(12) 1_545 1_545 ?
F1 K1 O3 77.52(12) . 1_545 ?
O10 K1 O3 100.22(14) . 1_545 ?
O10 K1 O3 141.20(14) 2_666 1_545 ?
O11 K1 O3 69.88(13) . 1_545 ?
O1 K1 O12 67.06(12) 2_665 . ?
F2 K1 O12 126.10(12) 1_545 . ?
F1 K1 O12 67.16(11) . . ?
O10 K1 O12 86.15(12) . . ?
O10 K1 O12 74.74(12) 2_666 . ?
O11 K1 O12 146.30(13) . . ?
O3 K1 O12 143.08(13) 1_545 . ?
O1 K1 O3 46.62(12) 2_665 1_645 ?
F2 K1 O3 51.19(11) 1_545 1_645 ?
F1 K1 O3 104.26(11) . 1_645 ?
O10 K1 O3 158.21(13) . 1_645 ?
O10 K1 O3 73.39(12) 2_666 1_645 ?
O11 K1 O3 106.77(12) . 1_645 ?
O3 K1 O3 101.42(13) 1_545 1_645 ?
O12 K1 O3 78.05(11) . 1_645 ?
O1 K1 P1 22.06(9) 2_665 2_765 ?
F2 K1 P1 65.53(8) 1_545 2_765 ?
F1 K1 P1 79.88(8) . 2_765 ?
O10 K1 P1 159.19(10) . 2_765 ?
O10 K1 P1 98.16(10) 2_666 2_765 ?
O11 K1 P1 122.27(10) . 2_765 ?
O3 K1 P1 87.31(10) 1_545 2_765 ?
O12 K1 P1 76.52(9) . 2_765 ?
O3 K1 P1 26.08(8) 1_645 2_765 ?
O1 K1 Mn2 30.47(9) 2_665 . ?
F2 K1 Mn2 107.81(8) 1_545 . ?
F1 K1 Mn2 29.38(7) . . ?
O10 K1 Mn2 112.21(10) . . ?
O10 K1 Mn2 138.54(10) 2_666 . ?
O11 K1 Mn2 142.37(10) . . ?
O3 K1 Mn2 72.69(10) 1_545 . ?
O12 K1 Mn2 71.28(8) . . ?
O3 K1 Mn2 76.93(8) 1_645 . ?
P1 K1 Mn2 51.36(3) 2_765 . ?
O1 K1 Mn1 113.85(9) 2_665 1_545 ?
F2 K1 Mn1 27.96(7) 1_545 1_545 ?
F1 K1 Mn1 150.51(9) . 1_545 ?
O10 K1 Mn1 107.23(10) . 1_545 ?
O10 K1 Mn1 67.89(9) 2_666 1_545 ?
O11 K1 Mn1 30.04(8) . 1_545 ?
O3 K1 Mn1 73.46(9) 1_545 1_545 ?
O12 K1 Mn1 139.48(9) . 1_545 ?
O3 K1 Mn1 76.82(8) 1_645 1_545 ?
P1 K1 Mn1 93.49(4) 2_765 1_545 ?
Mn2 K1 Mn1 131.43(4) . 1_545 ?
O13 K2 F1 83.45(12) . . ?
O13 K2 O4 138.35(14) . 2_675 ?
F1 K2 O4 137.86(12) . 2_675 ?
O13 K2 F2 62.57(12) . . ?
F1 K2 F2 136.21(11) . . ?
O4 K2 F2 78.35(12) 2_675 . ?
O13 K2 O2 141.41(13) . . ?
F1 K2 O2 61.88(11) . . ?
O4 K2 O2 76.64(13) 2_675 . ?
F2 K2 O2 133.39(13) . . ?
O13 K2 O4 113.60(13) . . ?
F1 K2 O4 72.35(12) . . ?
O4 K2 O4 89.73(13) 2_675 . ?
F2 K2 O4 144.81(12) . . ?
O2 K2 O4 73.40(13) . . ?
O13 K2 O12 84.15(13) . . ?
F1 K2 O12 73.33(12) . . ?
O4 K2 O12 100.87(14) 2_675 . ?
F2 K2 O12 76.33(12) . . ?
O2 K2 O12 70.67(13) . . ?
O4 K2 O12 138.78(13) . . ?
O13 K2 O3 65.67(12) . . ?
F1 K2 O3 125.29(12) . . ?
O4 K2 O3 86.62(12) 2_675 . ?
F2 K2 O3 66.40(11) . . ?
O2 K2 O3 148.46(13) . . ?
O4 K2 O3 80.07(12) . . ?
O12 K2 O3 139.66(13) . . ?
O13 K2 P2 20.03(9) . . ?
F1 K2 P2 64.16(8) . . ?
O4 K2 P2 157.98(11) 2_675 . ?
F2 K2 P2 82.11(8) . . ?
O2 K2 P2 124.84(10) . . ?
O4 K2 P2 100.64(10) . . ?
O12 K2 P2 84.12(10) . . ?
O3 K2 P2 76.25(9) . . ?
O13 K2 Mn1 35.60(9) . . ?
F1 K2 Mn1 109.23(8) . . ?
O4 K2 Mn1 107.31(10) 2_675 . ?
F2 K2 Mn1 28.99(7) . . ?
O2 K2 Mn1 140.29(10) . . ?
O4 K2 Mn1 144.25(10) . . ?
O12 K2 Mn1 69.80(9) . . ?
O3 K2 Mn1 70.14(8) . . ?
P2 K2 Mn1 53.99(3) . . ?
O13 K2 Mn2 111.02(10) . . ?
F1 K2 Mn2 27.81(7) . . ?
O4 K2 Mn2 110.05(10) 2_675 . ?
F2 K2 Mn2 149.97(8) . . ?
O2 K2 Mn2 34.72(9) . . ?
O4 K2 Mn2 65.20(9) . . ?
O12 K2 Mn2 73.78(9) . . ?
O3 K2 Mn2 140.66(9) . . ?
P2 K2 Mn2 91.96(4) . . ?
Mn1 K2 Mn2 131.56(4) . . ?
O13 K2 P2 72.87(10) . 1_655 ?
F1 K2 P2 90.70(8) . 1_655 ?
O4 K2 P2 96.85(10) 2_675 1_655 ?
F2 K2 P2 54.79(8) . 1_655 ?
O2 K2 P2 90.12(10) . 1_655 ?
O4 K2 P2 160.40(10) . 1_655 ?
O12 K2 P2 21.69(9) . 1_655 ?
O3 K2 P2 118.62(9) . 1_655 ?
P2 K2 P2 79.83(4) . 1_655 ?
Mn1 K2 P2 50.29(3) . 1_655 ?
Mn2 K2 P2 95.22(4) . 1_655 ?
F2 Mn1 F2 180.000(1) 2_676 . ?
F2 Mn1 O11 91.61(16) 2_676 1_565 ?
F2 Mn1 O11 88.39(16) . 1_565 ?
F2 Mn1 O11 88.39(16) 2_676 2_666 ?
F2 Mn1 O11 91.61(16) . 2_666 ?
O11 Mn1 O11 180.000(1) 1_565 2_666 ?
F2 Mn1 O13 92.07(16) 2_676 . ?
F2 Mn1 O13 87.93(16) . . ?
O11 Mn1 O13 89.32(17) 1_565 . ?
O11 Mn1 O13 90.68(17) 2_666 . ?
F2 Mn1 O13 87.93(16) 2_676 2_676 ?
F2 Mn1 O13 92.07(16) . 2_676 ?
O11 Mn1 O13 90.68(17) 1_565 2_676 ?
O11 Mn1 O13 89.32(17) 2_666 2_676 ?
O13 Mn1 O13 180.000(1) . 2_676 ?
F2 Mn1 K2 134.45(11) 2_676 . ?
F2 Mn1 K2 45.55(11) . . ?
O11 Mn1 K2 102.01(13) 1_565 . ?
O11 Mn1 K2 77.99(13) 2_666 . ?
O13 Mn1 K2 45.67(11) . . ?
O13 Mn1 K2 134.33(11) 2_676 . ?
F2 Mn1 K2 45.55(11) 2_676 2_676 ?
F2 Mn1 K2 134.45(11) . 2_676 ?
O11 Mn1 K2 77.99(13) 1_565 2_676 ?
O11 Mn1 K2 102.01(13) 2_666 2_676 ?
O13 Mn1 K2 134.33(11) . 2_676 ?
O13 Mn1 K2 45.67(11) 2_676 2_676 ?
K2 Mn1 K2 180.0 . 2_676 ?
F2 Mn1 K1 136.86(10) 2_676 1_565 ?
F2 Mn1 K1 43.14(10) . 1_565 ?
O11 Mn1 K1 46.44(12) 1_565 1_565 ?
O11 Mn1 K1 133.56(12) 2_666 1_565 ?
O13 Mn1 K1 96.23(11) . 1_565 ?
O13 Mn1 K1 83.77(11) 2_676 1_565 ?
K2 Mn1 K1 74.79(3) . 1_565 ?
K2 Mn1 K1 105.21(3) 2_676 1_565 ?
F2 Mn1 K1 43.14(10) 2_676 2_666 ?
F2 Mn1 K1 136.86(10) . 2_666 ?
O11 Mn1 K1 133.56(12) 1_565 2_666 ?
O11 Mn1 K1 46.44(12) 2_666 2_666 ?
O13 Mn1 K1 83.77(11) . 2_666 ?
O13 Mn1 K1 96.23(11) 2_676 2_666 ?
K2 Mn1 K1 105.21(3) . 2_666 ?
K2 Mn1 K1 74.79(3) 2_676 2_666 ?
K1 Mn1 K1 180.000(1) 1_565 2_666 ?
F1 Mn2 F1 180.00(19) 2_665 . ?
F1 Mn2 O1 92.12(16) 2_665 2_665 ?
F1 Mn2 O1 87.88(16) . 2_665 ?
F1 Mn2 O1 87.88(16) 2_665 . ?
F1 Mn2 O1 92.12(16) . . ?
O1 Mn2 O1 180.0 2_665 . ?
F1 Mn2 O2 88.94(15) 2_665 2_665 ?
F1 Mn2 O2 91.06(15) . 2_665 ?
O1 Mn2 O2 91.10(16) 2_665 2_665 ?
O1 Mn2 O2 88.90(16) . 2_665 ?
F1 Mn2 O2 91.06(15) 2_665 . ?
F1 Mn2 O2 88.94(15) . . ?
O1 Mn2 O2 88.90(16) 2_665 . ?
O1 Mn2 O2 91.10(16) . . ?
O2 Mn2 O2 180.000(1) 2_665 . ?
F1 Mn2 K1 133.84(11) 2_665 . ?
F1 Mn2 K1 46.16(11) . . ?
O1 Mn2 K1 44.93(12) 2_665 . ?
O1 Mn2 K1 135.07(12) . . ?
O2 Mn2 K1 78.07(12) 2_665 . ?
O2 Mn2 K1 101.93(12) . . ?
F1 Mn2 K1 46.16(11) 2_665 2_665 ?
F1 Mn2 K1 133.84(11) . 2_665 ?
O1 Mn2 K1 135.07(12) 2_665 2_665 ?
O1 Mn2 K1 44.93(12) . 2_665 ?
O2 Mn2 K1 101.93(12) 2_665 2_665 ?
O2 Mn2 K1 78.07(12) . 2_665 ?
K1 Mn2 K1 180.0 . 2_665 ?
F1 Mn2 K2 43.18(11) 2_665 2_665 ?
F1 Mn2 K2 136.82(11) . 2_665 ?
O1 Mn2 K2 84.47(12) 2_665 2_665 ?
O1 Mn2 K2 95.53(12) . 2_665 ?
O2 Mn2 K2 46.84(11) 2_665 2_665 ?
O2 Mn2 K2 133.16(11) . 2_665 ?
K1 Mn2 K2 105.33(3) . 2_665 ?
K1 Mn2 K2 74.67(3) 2_665 2_665 ?
F1 Mn2 K2 136.82(11) 2_665 . ?
F1 Mn2 K2 43.18(11) . . ?
O1 Mn2 K2 95.53(12) 2_665 . ?
O1 Mn2 K2 84.47(12) . . ?
O2 Mn2 K2 133.16(11) 2_665 . ?
O2 Mn2 K2 46.84(11) . . ?
K1 Mn2 K2 74.67(3) . . ?
K1 Mn2 K2 105.33(3) 2_665 . ?
K2 Mn2 K2 180.00(4) 2_665 . ?
 
_diffrn_measured_fraction_theta_max    0.973
_diffrn_reflns_theta_full              27.82
_diffrn_measured_fraction_theta_full   0.973
_refine_diff_density_max    0.914
_refine_diff_density_min   -0.861
_refine_diff_density_rms    0.222

