data_jmn10_mono_p_p21

_audit_update_record
;
2012-06-21 # Formatted by publCIF
;
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Cs2 F6 Mn2 O6 P2'
_chemical_formula_weight          647.64
 
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'
 'Mn'  'Mn'   0.3368   0.7283
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cs'  'Cs'  -0.3680   2.1192
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    P21
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z'
 
_cell_length_a                    7.574(5)
_cell_length_b                    9.985(5)
_cell_length_c                    7.598(5)
_cell_angle_alpha                 90.00
_cell_angle_beta                  100.723(8)
_cell_angle_gamma                 90.00
_cell_volume                      564.6(6)
_cell_formula_units_Z             2
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     1486
_cell_measurement_theta_min       2.7
_cell_measurement_theta_max       27.6
 
_exptl_crystal_description        needle
_exptl_crystal_colour             brown
_exptl_crystal_size_max           0.13
_exptl_crystal_size_mid           0.03
_exptl_crystal_size_min           0.01
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     3.810
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              584
_exptl_absorpt_coefficient_mu     8.971
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.3884
_exptl_absorpt_correction_T_max   0.9156
_exptl_absorpt_process_details    ?
 
_exptl_special_details
?
 
_diffrn_special_details
;
 ?
;
_diffrn_ambient_temperature             100
_diffrn_source_power                    1.2
_diffrn_source_voltage                  50.0
_diffrn_source_current                  24.0
_diffrn_radiation_wavelength            0.71075
_diffrn_radiation_type                  'Mo K\a'
_diffrn_source                          'Rotating Anode'
_diffrn_radiation_monochromator         'Confocal'
_diffrn_measurement_specimen_support    'Mitegen'
_diffrn_detector                        'CCD'
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_detector_area_resol_mean        28.5714
_diffrn_measurement_method              'profile data from ω-scans'
_diffrn_reflns_number                   5313
_diffrn_reflns_av_R_equivalents         0.043
_diffrn_reflns_av_unetI/netI            0.037
_diffrn_reflns_theta_full               27.6
_diffrn_measured_fraction_theta_max     0.991
_diffrn_measured_fraction_theta_full    0.991
_diffrn_reflns_theta_min                2.7
_diffrn_reflns_theta_max                27.6
_diffrn_reflns_limit_h_min              -9
_diffrn_reflns_limit_h_max              9
_diffrn_reflns_limit_k_min              -12
_diffrn_reflns_limit_k_max              12
_diffrn_reflns_limit_l_min              -9
_diffrn_reflns_limit_l_max              8
_diffrn_measurement_details
;
scan:
	Number of images: 128
	           Slice: -110.0000 - 18.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -70.0000
	             Phi: 180.0000
	             XTD: 44.9994
	          2theta: -20.0812
scan:
	Number of images: 126
	           Slice: -110.0000 - 16.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -70.0000
	             Phi: 45.0000
	             XTD: 44.9994
	          2theta: -20.0812
scan:
	Number of images: 66
	           Slice: -95.0000 - -29.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 0.0000
	             Phi: 225.0000
	             XTD: 44.9994
	          2theta: -20.0812
scan:
	Number of images: 53
	           Slice: -42.0000 - 11.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -70.0000
	             Phi: 270.0000
	             XTD: 44.9994
	          2theta: -20.0812
scan:
	Number of images: 30
	           Slice: 20.0000 - 50.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 0.0000
	             Phi: 270.0000
	             XTD: 44.9994
	          2theta: -20.0812

;
_diffrn_orient_matrix_UB_11             -0.078151
_diffrn_orient_matrix_UB_12             -0.016503
_diffrn_orient_matrix_UB_13             -0.108052
_diffrn_orient_matrix_UB_21             0.068671
_diffrn_orient_matrix_UB_22             -0.060689
_diffrn_orient_matrix_UB_23             -0.040398
_diffrn_orient_matrix_UB_31             -0.072108
_diffrn_orient_matrix_UB_32             -0.106506
_diffrn_orient_matrix_UB_33             0.037427
_diffrn_orient_matrix_type              'd*Trek'
_reflns_number_total              2455
_reflns_number_gt                 2360
_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)+(0.0326P)²+5.2108P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_abs_structure_details
 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    0.24(5)
_refine_ls_number_reflns          2455
_refine_ls_number_parameters      133
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0538
_refine_ls_R_factor_gt            0.0515
_refine_ls_wR_factor_ref          0.1148
_refine_ls_wR_factor_gt           0.1133
_refine_ls_goodness_of_fit_ref    1.104
_refine_ls_restrained_S_all       1.104
_refine_ls_shift/su_max           0.017
_refine_ls_shift/su_mean          0.003
 
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
F1 F 0.4856(9) 1.4880(8) 0.0942(9) 0.0103(14) Uani 1 1 d . . .
F2 F 0.7392(10) 1.4127(7) 0.3646(10) 0.0095(15) Uiso 1 1 d . . .
O1 O 0.4747(11) 0.7018(9) 0.5752(11) 0.0075(18) Uiso 1 1 d . . .
F3 F 0.1635(10) 0.5313(7) -0.1957(10) 0.0106(16) Uani 1 1 d . . .
O2 O 0.2823(11) 1.2864(9) 0.1535(11) 0.0062(17) Uiso 1 1 d . . .
O3 O 0.3256(12) 0.6830(8) 0.2594(11) 0.0068(18) Uiso 1 1 d . . .
O4 O -0.0334(12) 1.2667(8) 0.0028(11) 0.0049(17) Uiso 1 1 d . . .
O5 O 0.0786(11) 1.4927(9) 0.1209(12) 0.0109(18) Uani 1 1 d . . .
O6 O 0.4033(11) 0.4740(10) 0.4469(11) 0.0083(17) Uiso 1 1 d . . .
F4 F 0.1494(11) 0.6277(9) 0.4914(11) 0.0212(19) Uani 1 1 d . . .
F5 F 0.0473(12) 1.3095(8) 0.3380(12) 0.024(2) Uani 1 1 d . . .
Cs1 Cs 0.27546(11) 0.98251(6) 0.21237(11) 0.01215(19) Uani 1 1 d . . .
Cs2 Cs 0.23704(10) 1.22316(8) -0.27588(10) 0.01184(19) Uani 1 1 d . . .
Mn1 Mn 0.5094(3) 1.3501(2) 0.2662(3) 0.0065(4) Uani 1 1 d . . .
Mn2 Mn 0.2350(3) 0.61360(19) 0.0273(3) 0.0060(4) Uani 1 1 d . . .
P1 P 0.3418(4) 0.6181(3) 0.4423(4) 0.0060(6) Uani 1 1 d . . .
P2 P 0.0911(4) 1.3397(3) 0.1476(4) 0.0064(6) Uani 1 1 d . . .
F6 F 0.3839(10) 0.7291(9) -0.0686(9) 0.0131(15) Uani 1 1 d . . .
 
 
_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
F1 Mn1 1.884(7) . ?
F1 Mn2 2.253(8) 1_565 ?
F1 Cs1 3.205(7) 2_655 ?
F1 Cs2 3.279(8) 2_655 ?
F2 Mn1 1.869(8) . ?
F2 Cs2 3.185(8) 2_655 ?
F2 Cs1 3.311(8) 2_656 ?
O1 P1 1.534(9) . ?
O1 Mn1 1.898(9) 2_646 ?
O1 Cs1 3.137(9) 2_646 ?
O1 Cs2 3.440(8) 2_645 ?
F3 Mn2 1.870(7) . ?
F3 Cs2 3.205(7) 1_545 ?
F3 Cs1 3.340(8) 2_545 ?
O2 P2 1.536(9) . ?
O2 Mn1 1.883(9) . ?
O2 Cs1 3.069(9) . ?
O2 Cs2 3.278(9) . ?
O3 P1 1.518(9) . ?
O3 Mn2 1.900(9) . ?
O3 Cs1 3.027(8) . ?
O3 Cs2 3.316(9) 2_645 ?
O4 P2 1.498(9) . ?
O4 Mn2 2.143(9) 2 ?
O4 Cs1 3.092(8) 2 ?
O4 Cs2 3.238(9) . ?
O5 P2 1.541(10) . ?
O5 Mn2 1.918(9) 1_565 ?
O5 Cs1 3.330(8) 2 ?
O5 Cs2 3.667(9) 2 ?
O6 P1 1.511(10) . ?
O6 Mn1 2.115(9) 1_545 ?
O6 Cs1 3.207(8) 2_646 ?
O6 Cs2 3.645(9) 1_546 ?
F4 P1 1.573(9) . ?
F4 Cs2 3.221(8) 2_545 ?
F5 P2 1.573(10) . ?
F5 Cs2 3.138(9) 1_556 ?
Cs1 O4 3.092(8) 2_545 ?
Cs1 O1 3.137(9) 2_656 ?
Cs1 F1 3.205(7) 2_645 ?
Cs1 O6 3.207(8) 2_656 ?
Cs1 F2 3.311(8) 2_646 ?
Cs1 O5 3.330(8) 2_545 ?
Cs1 F3 3.340(8) 2 ?
Cs1 F6 3.505(8) . ?
Cs1 P1 3.780(3) 2_656 ?
Cs1 P2 3.794(3) 2_545 ?
Cs2 F5 3.138(9) 1_554 ?
Cs2 F2 3.185(8) 2_645 ?
Cs2 F3 3.205(7) 1_565 ?
Cs2 F4 3.221(8) 2 ?
Cs2 F1 3.279(8) 2_645 ?
Cs2 O3 3.316(9) 2_655 ?
Cs2 O1 3.440(8) 2_655 ?
Cs2 F6 3.507(7) 2_655 ?
Cs2 O6 3.645(9) 1_564 ?
Cs2 O5 3.667(10) 2_545 ?
Mn1 O1 1.898(9) 2_656 ?
Mn1 O6 2.115(9) 1_565 ?
Mn1 F6 2.195(8) 2_655 ?
Mn1 Cs2 4.186(3) 2_655 ?
Mn1 Cs1 4.207(3) 2_656 ?
Mn1 Cs1 4.453(3) 2_655 ?
Mn2 F6 1.854(8) . ?
Mn2 O5 1.918(9) 1_545 ?
Mn2 O4 2.143(9) 2_545 ?
Mn2 F1 2.253(8) 1_545 ?
Mn2 Cs1 4.166(3) 2_545 ?
Mn2 Cs2 4.236(3) 2_645 ?
Mn2 Cs2 4.479(3) 2_545 ?
P1 Cs1 3.780(3) 2_646 ?
P1 Cs2 3.792(4) 2_645 ?
P2 Cs1 3.794(3) 2 ?
F6 Mn1 2.195(8) 2_645 ?
F6 Cs2 3.507(7) 2_645 ?
 
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
Mn1 F1 Mn2 122.1(3) . 1_565 ?
Mn1 F1 Cs1 119.9(3) . 2_655 ?
Mn2 F1 Cs1 114.3(3) 1_565 2_655 ?
Mn1 F1 Cs2 105.1(3) . 2_655 ?
Mn2 F1 Cs2 98.2(3) 1_565 2_655 ?
Cs1 F1 Cs2 85.07(18) 2_655 2_655 ?
Mn1 F2 Cs2 109.0(3) . 2_655 ?
Mn1 F2 Cs1 105.2(3) . 2_656 ?
Cs2 F2 Cs1 90.80(19) 2_655 2_656 ?
P1 O1 Mn1 143.0(6) . 2_646 ?
P1 O1 Cs1 102.6(4) . 2_646 ?
Mn1 O1 Cs1 104.9(3) 2_646 2_646 ?
P1 O1 Cs2 91.0(4) . 2_645 ?
Mn1 O1 Cs2 113.5(4) 2_646 2_645 ?
Cs1 O1 Cs2 89.3(2) 2_646 2_645 ?
Mn2 F3 Cs2 124.2(3) . 1_545 ?
Mn2 F3 Cs1 102.5(3) . 2_545 ?
Cs2 F3 Cs1 93.42(19) 1_545 2_545 ?
P2 O2 Mn1 132.3(5) . . ?
P2 O2 Cs1 107.8(4) . . ?
Mn1 O2 Cs1 107.8(3) . . ?
P2 O2 Cs2 96.6(4) . . ?
Mn1 O2 Cs2 115.8(4) . . ?
Cs1 O2 Cs2 87.3(2) . . ?
P1 O3 Mn2 130.4(5) . . ?
P1 O3 Cs1 121.1(4) . . ?
Mn2 O3 Cs1 103.6(3) . . ?
P1 O3 Cs2 96.1(4) . 2_645 ?
Mn2 O3 Cs2 105.4(4) . 2_645 ?
Cs1 O3 Cs2 89.3(2) . 2_645 ?
P2 O4 Mn2 139.8(5) . 2 ?
P2 O4 Cs1 106.2(4) . 2 ?
Mn2 O4 Cs1 95.7(3) 2 2 ?
P2 O4 Cs2 99.1(4) . . ?
Mn2 O4 Cs2 111.1(3) 2 . ?
Cs1 O4 Cs2 97.6(2) 2 . ?
P2 O5 Mn2 130.2(6) . 1_565 ?
P2 O5 Cs1 95.2(4) . 2 ?
Mn2 O5 Cs1 101.7(3) 1_565 2 ?
P2 O5 Cs2 127.4(4) . 2 ?
Mn2 O5 Cs2 102.0(3) 1_565 2 ?
Cs1 O5 Cs2 77.43(18) 2 2 ?
P1 O6 Mn1 134.0(5) . 1_545 ?
P1 O6 Cs1 100.2(4) . 2_646 ?
Mn1 O6 Cs1 102.5(3) 1_545 2_646 ?
P1 O6 Cs2 122.0(4) . 1_546 ?
Mn1 O6 Cs2 100.8(3) 1_545 1_546 ?
Cs1 O6 Cs2 80.99(19) 2_646 1_546 ?
P1 F4 Cs2 133.8(4) . 2_545 ?
P2 F5 Cs2 140.8(5) . 1_556 ?
O3 Cs1 O2 171.4(2) . . ?
O3 Cs1 O4 54.8(2) . 2_545 ?
O2 Cs1 O4 129.5(2) . 2_545 ?
O3 Cs1 O1 125.3(2) . 2_656 ?
O2 Cs1 O1 50.2(2) . 2_656 ?
O4 Cs1 O1 178.9(2) 2_545 2_656 ?
O3 Cs1 F1 91.6(2) . 2_645 ?
O2 Cs1 F1 81.4(2) . 2_645 ?
O4 Cs1 F1 89.3(2) 2_545 2_645 ?
O1 Cs1 F1 89.7(2) 2_656 2_645 ?
O3 Cs1 O6 79.6(2) . 2_656 ?
O2 Cs1 O6 96.5(2) . 2_656 ?
O4 Cs1 O6 134.0(2) 2_545 2_656 ?
O1 Cs1 O6 46.3(2) 2_656 2_656 ?
F1 Cs1 O6 98.1(2) 2_645 2_656 ?
O3 Cs1 F2 72.8(2) . 2_646 ?
O2 Cs1 F2 110.7(2) . 2_646 ?
O4 Cs1 F2 104.1(2) 2_545 2_646 ?
O1 Cs1 F2 76.9(2) 2_656 2_646 ?
F1 Cs1 F2 146.57(19) 2_645 2_646 ?
O6 Cs1 F2 50.8(2) 2_656 2_646 ?
O3 Cs1 O5 100.7(2) . 2_545 ?
O2 Cs1 O5 83.8(2) . 2_545 ?
O4 Cs1 O5 46.0(2) 2_545 2_545 ?
O1 Cs1 O5 133.9(2) 2_656 2_545 ?
F1 Cs1 O5 86.0(2) 2_645 2_545 ?
O6 Cs1 O5 175.9(2) 2_656 2_545 ?
F2 Cs1 O5 125.2(2) 2_646 2_545 ?
O3 Cs1 F3 104.5(2) . 2 ?
O2 Cs1 F3 83.9(2) . 2 ?
O4 Cs1 F3 66.0(2) 2_545 2 ?
O1 Cs1 F3 114.8(2) 2_656 2 ?
F1 Cs1 F3 131.51(18) 2_645 2 ?
O6 Cs1 F3 129.4(2) 2_656 2 ?
F2 Cs1 F3 81.64(18) 2_646 2 ?
O5 Cs1 F3 46.5(2) 2_545 2 ?
O3 Cs1 F6 47.2(2) . . ?
O2 Cs1 F6 127.8(2) . . ?
O4 Cs1 F6 50.1(2) 2_545 . ?
O1 Cs1 F6 129.0(2) 2_656 . ?
F1 Cs1 F6 48.8(2) 2_645 . ?
O6 Cs1 F6 104.1(2) 2_656 . ?
F2 Cs1 F6 119.55(19) 2_646 . ?
O5 Cs1 F6 78.8(2) 2_545 . ?
F3 Cs1 F6 115.26(18) 2 . ?
O3 Cs1 P1 102.05(17) . 2_656 ?
O2 Cs1 P1 73.47(16) . 2_656 ?
O4 Cs1 P1 156.81(16) 2_545 2_656 ?
O1 Cs1 P1 23.34(16) 2_656 2_656 ?
F1 Cs1 P1 91.98(14) 2_645 2_656 ?
O6 Cs1 P1 23.16(18) 2_656 2_656 ?
F2 Cs1 P1 63.99(15) 2_646 2_656 ?
O5 Cs1 P1 157.22(17) 2_545 2_656 ?
F3 Cs1 P1 127.13(14) 2 2_656 ?
F6 Cs1 P1 116.41(13) . 2_656 ?
O3 Cs1 P2 76.86(17) . 2_545 ?
O2 Cs1 P2 107.24(16) . 2_545 ?
O4 Cs1 P2 22.28(15) 2_545 2_545 ?
O1 Cs1 P2 157.44(17) 2_656 2_545 ?
F1 Cs1 P2 85.35(14) 2_645 2_545 ?
O6 Cs1 P2 156.27(18) 2_656 2_545 ?
F2 Cs1 P2 117.94(15) 2_646 2_545 ?
O5 Cs1 P2 23.86(17) 2_545 2_545 ?
F3 Cs1 P2 55.78(14) 2 2_545 ?
F6 Cs1 P2 60.84(13) . 2_545 ?
P1 Cs1 P2 177.07(8) 2_656 2_545 ?
F5 Cs2 F2 96.0(2) 1_554 2_645 ?
F5 Cs2 F3 81.3(2) 1_554 1_565 ?
F2 Cs2 F3 173.4(2) 2_645 1_565 ?
F5 Cs2 F4 52.5(2) 1_554 2 ?
F2 Cs2 F4 71.7(2) 2_645 2 ?
F3 Cs2 F4 102.0(2) 1_565 2 ?
F5 Cs2 O4 109.8(2) 1_554 . ?
F2 Cs2 O4 109.7(2) 2_645 . ?
F3 Cs2 O4 66.00(19) 1_565 . ?
F4 Cs2 O4 75.3(2) 2 . ?
F5 Cs2 O2 145.3(2) 1_554 . ?
F2 Cs2 O2 113.5(2) 2_645 . ?
F3 Cs2 O2 67.4(2) 1_565 . ?
F4 Cs2 O2 118.7(2) 2 . ?
O4 Cs2 O2 44.4(2) . . ?
F5 Cs2 F1 137.4(2) 1_554 2_645 ?
F2 Cs2 F1 48.32(18) 2_645 2_645 ?
F3 Cs2 F1 136.69(18) 1_565 2_645 ?
F4 Cs2 F1 116.9(2) 2 2_645 ?
O4 Cs2 F1 104.75(19) . 2_645 ?
O2 Cs2 F1 77.22(19) . 2_645 ?
F5 Cs2 O3 110.4(2) 1_554 2_655 ?
F2 Cs2 O3 78.2(2) 2_645 2_655 ?
F3 Cs2 O3 108.4(2) 1_565 2_655 ?
F4 Cs2 O3 142.2(2) 2 2_655 ?
O4 Cs2 O3 137.8(2) . 2_655 ?
O2 Cs2 O3 93.8(2) . 2_655 ?
F1 Cs2 O3 48.7(2) 2_645 2_655 ?
F5 Cs2 O1 68.6(2) 1_554 2_655 ?
F2 Cs2 O1 74.4(2) 2_645 2_655 ?
F3 Cs2 O1 109.8(2) 1_565 2_655 ?
F4 Cs2 O1 105.9(2) 2 2_655 ?
O4 Cs2 O1 175.8(2) . 2_655 ?
O2 Cs2 O1 135.1(2) . 2_655 ?
F1 Cs2 O1 78.37(19) 2_645 2_655 ?
O3 Cs2 O1 42.7(2) 2_655 2_655 ?
F5 Cs2 F6 149.5(2) 1_554 2_655 ?
F2 Cs2 F6 95.9(2) 2_645 2_655 ?
F3 Cs2 F6 89.4(2) 1_565 2_655 ?
F4 Cs2 F6 157.6(2) 2 2_655 ?
O4 Cs2 F6 92.26(19) . 2_655 ?
O2 Cs2 F6 48.28(19) . 2_655 ?
F1 Cs2 F6 47.7(2) 2_645 2_655 ?
O3 Cs2 F6 45.61(19) 2_655 2_655 ?
O1 Cs2 F6 87.84(18) 2_655 2_655 ?
F5 Cs2 O6 54.4(2) 1_554 1_564 ?
F2 Cs2 O6 120.5(2) 2_645 1_564 ?
F3 Cs2 O6 62.7(2) 1_565 1_564 ?
F4 Cs2 O6 106.8(2) 2 1_564 ?
O4 Cs2 O6 127.9(2) . 1_564 ?
O2 Cs2 O6 117.3(2) . 1_564 ?
F1 Cs2 O6 118.18(19) 2_645 1_564 ?
O3 Cs2 O6 69.8(2) 2_655 1_564 ?
O1 Cs2 O6 48.0(2) 2_655 1_564 ?
F6 Cs2 O6 95.55(19) 2_655 1_564 ?
F5 Cs2 O5 105.1(2) 1_554 2_545 ?
F2 Cs2 O5 61.5(2) 2_645 2_545 ?
F3 Cs2 O5 113.2(2) 1_565 2_545 ?
F4 Cs2 O5 52.6(2) 2 2_545 ?
O4 Cs2 O5 49.0(2) . 2_545 ?
O2 Cs2 O5 75.8(2) . 2_545 ?
F1 Cs2 O5 79.65(19) 2_645 2_545 ?
O3 Cs2 O5 128.2(2) 2_655 2_545 ?
O1 Cs2 O5 134.9(2) 2_655 2_545 ?
F6 Cs2 O5 105.25(19) 2_655 2_545 ?
O6 Cs2 O5 158.90(18) 1_564 2_545 ?
F2 Mn1 F1 89.7(3) . . ?
F2 Mn1 O2 176.5(4) . . ?
F1 Mn1 O2 88.3(3) . . ?
F2 Mn1 O1 93.6(3) . 2_656 ?
F1 Mn1 O1 175.5(4) . 2_656 ?
O2 Mn1 O1 88.3(4) . 2_656 ?
F2 Mn1 O6 89.0(3) . 1_565 ?
F1 Mn1 O6 91.4(3) . 1_565 ?
O2 Mn1 O6 93.8(4) . 1_565 ?
O1 Mn1 O6 91.8(4) 2_656 1_565 ?
F2 Mn1 F6 91.4(3) . 2_655 ?
F1 Mn1 F6 85.9(3) . 2_655 ?
O2 Mn1 F6 85.7(3) . 2_655 ?
O1 Mn1 F6 91.0(4) 2_656 2_655 ?
O6 Mn1 F6 177.2(4) 1_565 2_655 ?
F2 Mn1 Cs1 134.3(2) . . ?
F1 Mn1 Cs1 127.4(2) . . ?
O2 Mn1 Cs1 46.0(3) . . ?
O1 Mn1 Cs1 48.3(3) 2_656 . ?
O6 Mn1 Cs1 112.5(3) 1_565 . ?
F6 Mn1 Cs1 69.1(2) 2_655 . ?
F2 Mn1 Cs2 46.0(2) . 2_655 ?
F1 Mn1 Cs2 49.2(2) . 2_655 ?
O2 Mn1 Cs2 133.3(3) . 2_655 ?
O1 Mn1 Cs2 135.1(3) 2_656 2_655 ?
O6 Mn1 Cs2 72.3(3) 1_565 2_655 ?
F6 Mn1 Cs2 106.0(2) 2_655 2_655 ?
Cs1 Mn1 Cs2 174.79(6) . 2_655 ?
F2 Mn1 Cs1 49.4(2) . 2_656 ?
F1 Mn1 Cs1 113.2(2) . 2_656 ?
O2 Mn1 Cs1 134.0(3) . 2_656 ?
O1 Mn1 Cs1 71.3(3) 2_656 2_656 ?
O6 Mn1 Cs1 48.1(2) 1_565 2_656 ?
F6 Mn1 Cs1 133.6(2) 2_655 2_656 ?
Cs1 Mn1 Cs1 117.64(5) . 2_656 ?
Cs2 Mn1 Cs1 66.89(4) 2_655 2_656 ?
F2 Mn1 Cs2 134.8(2) . . ?
F1 Mn1 Cs2 66.2(2) . . ?
O2 Mn1 Cs2 41.7(3) . . ?
O1 Mn1 Cs2 109.3(3) 2_656 . ?
O6 Mn1 Cs2 127.1(2) 1_565 . ?
F6 Mn1 Cs2 51.3(2) 2_655 . ?
Cs1 Mn1 Cs2 61.94(4) . . ?
Cs2 Mn1 Cs2 113.79(5) 2_655 . ?
Cs1 Mn1 Cs2 175.06(5) 2_656 . ?
F2 Mn1 Cs1 76.8(2) . 2_655 ?
F1 Mn1 Cs1 38.6(2) . 2_655 ?
O2 Mn1 Cs1 99.9(3) . 2_655 ?
O1 Mn1 Cs1 139.5(3) 2_656 2_655 ?
O6 Mn1 Cs1 126.7(3) 1_565 2_655 ?
F6 Mn1 Cs1 50.8(2) 2_655 2_655 ?
Cs1 Mn1 Cs1 113.90(5) . 2_655 ?
Cs2 Mn1 Cs1 60.90(3) 2_655 2_655 ?
Cs1 Mn1 Cs1 122.63(6) 2_656 2_655 ?
Cs2 Mn1 Cs1 60.28(5) . 2_655 ?
F6 Mn2 F3 90.7(3) . . ?
F6 Mn2 O3 89.8(4) . . ?
F3 Mn2 O3 174.1(4) . . ?
F6 Mn2 O5 178.6(4) . 1_545 ?
F3 Mn2 O5 88.0(4) . 1_545 ?
O3 Mn2 O5 91.5(4) . 1_545 ?
F6 Mn2 O4 89.3(4) . 2_545 ?
F3 Mn2 O4 97.8(3) . 2_545 ?
O3 Mn2 O4 88.0(4) . 2_545 ?
O5 Mn2 O4 90.7(4) 1_545 2_545 ?
F6 Mn2 F1 83.5(3) . 1_545 ?
F3 Mn2 F1 92.8(3) . 1_545 ?
O3 Mn2 F1 81.4(3) . 1_545 ?
O5 Mn2 F1 96.8(3) 1_545 1_545 ?
O4 Mn2 F1 167.2(3) 2_545 1_545 ?
F6 Mn2 Cs1 63.0(3) . . ?
F3 Mn2 Cs1 136.5(2) . . ?
O3 Mn2 Cs1 48.4(3) . . ?
O5 Mn2 Cs1 118.0(3) 1_545 . ?
O4 Mn2 Cs1 51.4(2) 2_545 . ?
F1 Mn2 Cs1 115.7(2) 1_545 . ?
F6 Mn2 Cs1 127.3(2) . 2_545 ?
F3 Mn2 Cs1 51.5(2) . 2_545 ?
O3 Mn2 Cs1 131.7(3) . 2_545 ?
O5 Mn2 Cs1 51.5(3) 1_545 2_545 ?
O4 Mn2 Cs1 66.0(2) 2_545 2_545 ?
F1 Mn2 Cs1 126.7(2) 1_545 2_545 ?
Cs1 Mn2 Cs1 117.04(5) . 2_545 ?
F6 Mn2 Cs2 54.7(2) . 2_645 ?
F3 Mn2 Cs2 127.4(3) . 2_645 ?
O3 Mn2 Cs2 49.0(3) . 2_645 ?
O5 Mn2 Cs2 126.5(3) 1_545 2_645 ?
O4 Mn2 Cs2 117.3(2) 2_545 2_645 ?
F1 Mn2 Cs2 50.0(2) 1_545 2_645 ?
Cs1 Mn2 Cs2 66.08(4) . 2_645 ?
Cs1 Mn2 Cs2 176.65(5) 2_545 2_645 ?
F6 Mn2 Cs2 127.3(3) . 2_545 ?
F3 Mn2 Cs2 111.7(3) . 2_545 ?
O3 Mn2 Cs2 72.4(3) . 2_545 ?
O5 Mn2 Cs2 53.2(3) 1_545 2_545 ?
O4 Mn2 Cs2 42.4(2) 2_545 2_545 ?
F1 Mn2 Cs2 138.26(19) 1_545 2_545 ?
Cs1 Mn2 Cs2 68.65(4) . 2_545 ?
Cs1 Mn2 Cs2 60.81(5) 2_545 2_545 ?
Cs2 Mn2 Cs2 120.69(6) 2_645 2_545 ?
O6 P1 O3 113.6(5) . . ?
O6 P1 O1 110.0(5) . . ?
O3 P1 O1 107.5(5) . . ?
O6 P1 F4 110.4(5) . . ?
O3 P1 F4 105.7(5) . . ?
O1 P1 F4 109.5(5) . . ?
O6 P1 Cs1 56.6(3) . 2_646 ?
O3 P1 Cs1 135.2(4) . 2_646 ?
O1 P1 Cs1 54.1(3) . 2_646 ?
F4 P1 Cs1 118.8(3) . 2_646 ?
O6 P1 Cs2 89.8(4) . 2_645 ?
O3 P1 Cs2 60.4(4) . 2_645 ?
O1 P1 Cs2 65.1(3) . 2_645 ?
F4 P1 Cs2 159.4(4) . 2_645 ?
Cs1 P1 Cs2 75.31(7) 2_646 2_645 ?
O6 P1 Cs1 152.1(4) . . ?
O3 P1 Cs1 40.0(3) . . ?
O1 P1 Cs1 78.9(3) . . ?
F4 P1 Cs1 90.1(3) . . ?
Cs1 P1 Cs1 129.96(8) 2_646 . ?
Cs2 P1 Cs1 69.52(6) 2_645 . ?
O4 P2 O2 108.3(5) . . ?
O4 P2 O5 111.8(5) . . ?
O2 P2 O5 112.4(5) . . ?
O4 P2 F5 111.8(5) . . ?
O2 P2 F5 105.4(5) . . ?
O5 P2 F5 107.0(5) . . ?
O4 P2 Cs2 57.9(4) . . ?
O2 P2 Cs2 59.6(3) . . ?
O5 P2 Cs2 102.3(4) . . ?
F5 P2 Cs2 150.5(3) . . ?
O4 P2 Cs1 51.5(3) . 2 ?
O2 P2 Cs1 135.3(3) . 2 ?
O5 P2 Cs1 60.9(3) . 2 ?
F5 P2 Cs1 119.0(4) . 2 ?
Cs2 P2 Cs1 78.03(7) . 2 ?
O4 P2 Cs1 78.8(3) . . ?
O2 P2 Cs1 49.8(3) . . ?
O5 P2 Cs1 162.2(4) . . ?
F5 P2 Cs1 80.6(3) . . ?
Cs2 P2 Cs1 70.41(6) . . ?
Cs1 P2 Cs1 130.03(8) 2 . ?
Mn2 F6 Mn1 159.9(4) . 2_645 ?
Mn2 F6 Cs1 88.9(3) . . ?
Mn1 F6 Cs1 100.2(3) 2_645 . ?
Mn2 F6 Cs2 99.8(3) . 2_645 ?
Mn1 F6 Cs2 99.5(3) 2_645 2_645 ?
Cs1 F6 Cs2 79.04(16) . 2_645 ?
 
_refine_diff_density_max    1.490
_refine_diff_density_min   -2.478
_refine_diff_density_rms    0.320

