 
data_shelx
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         
;         
Rubidium manganese borophosphate hydrate
;
_chemical_name_common             'Rubidium manganese borophosphate'
_chemical_melting_point           ?
_chemical_formula_moiety          'B16 H6.96 Mn12 O104 P24, 3.019(O), 9.051(Rb)'
_chemical_formula_sum
 'B16 H6.96 Mn12 O107.02 P24 Rb9.05' 
_chemical_formula_weight          4068.42

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'B'  'B'   0.0013   0.0007
 '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'
 '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'
 'Rb'  'Rb'  -0.9393   2.9676
 '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'
 
_space_group_crystal_system       orthorhombic
_space_group_IT_number            60
_space_group_name_H-M_alt         'P b c n'
_space_group_name_Hall            '-P 2n 2ab'
 
_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'
 '-x+1/2, -y+1/2, z+1/2'
 'x+1/2, -y+1/2, -z'
 '-x, y, -z+1/2'
 '-x, -y, -z'
 'x-1/2, y-1/2, -z-1/2'
 '-x-1/2, y-1/2, z'
 'x, -y, z-1/2'
 
_cell_length_a                    20.0755(12)
_cell_length_b                    9.1512(8)
_cell_length_c                    12.2568(7)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      2251.8(3)
_cell_formula_units_Z             1
_cell_measurement_temperature     298(2)
_cell_measurement_reflns_used     1590
_cell_measurement_theta_min       2.93
_cell_measurement_theta_max       23.85
 
_exptl_crystal_description        needle
_exptl_crystal_colour             colourless
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_density_diffrn     3.000          
_exptl_crystal_F_000              1938
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.110
_exptl_crystal_size_mid           0.040
_exptl_crystal_size_min           0.020
_exptl_absorpt_coefficient_mu     7.069
_shelx_estimated_absorpt_T_min    0.510
_shelx_estimated_absorpt_T_max    0.872
_exptl_absorpt_correction_type    gaussian
_exptl_absorpt_correction_T_min   0.574
_exptl_absorpt_correction_T_max   0.847
_exptl_absorpt_process_details    
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       298(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type   'Xcalibur, Sapphire3'
_diffrn_measurement_method        ω
_diffrn_detector_area_resol_mean  16.0630
_diffrn_reflns_number             6312
_diffrn_reflns_av_unetI/netI      0.4732
_diffrn_reflns_av_R_equivalents    ?
_diffrn_reflns_limit_h_min        -25
_diffrn_reflns_limit_h_max        26
_diffrn_reflns_limit_k_min        -11
_diffrn_reflns_limit_k_max        7
_diffrn_reflns_limit_l_min        -15
_diffrn_reflns_limit_l_max        15
_diffrn_reflns_theta_min          2.957
_diffrn_reflns_theta_max          27.493
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.999
_diffrn_measured_fraction_theta_full  0.999
_diffrn_reflns_Laue_measured_fraction_max    0.999
_diffrn_reflns_Laue_measured_fraction_full   0.999
_diffrn_reflns_point_group_measured_fraction_max   0.999
_diffrn_reflns_point_group_measured_fraction_full  0.999
_reflns_number_total              2584
_reflns_number_gt                 1891
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 _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        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction         
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution     'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     'DIMOND (Brandenburg, 2006)'
_computing_publication_material   ?
_refine_special_details
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0190P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    difmap
_refine_ls_hydrogen_treatment     refall
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          6312
_refine_ls_number_parameters      178
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.2215
_refine_ls_R_factor_gt            0.0565
_refine_ls_wR_factor_ref          0.0857
_refine_ls_wR_factor_gt           0.0681
_refine_ls_goodness_of_fit_ref    0.659
_refine_ls_restrained_S_all       0.659
_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_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
Mn1 Mn 0.42472(6) 0.4078(2) 0.48702(9) 0.0114(3) Uani 1 1 d . . . . .
Rb1 Rb 0.16319(7) 0.3908(2) 0.22222(11) 0.0410(5) Uani 0.8073 1 d . . P . .
Rb2 Rb 0.1483(4) 0.4742(10) 0.1958(6) 0.0410(5) Uani 0.1892 1 d . . P . .
Mn2 Mn 0.5000 0.6710(2) 0.2500 0.0186(6) Uani 1 2 d S T P . .
P1 P 0.29291(12) 0.2122(3) 0.45598(18) 0.0106(6) Uani 1 1 d . . . . .
P3 P 0.06099(11) 0.2816(3) 0.46685(19) 0.0134(7) Uani 1 1 d . . . . .
P2 P 0.38004(11) 0.4722(3) 0.23048(19) 0.0121(6) Uani 1 1 d . . . . .
B2 B 0.1748(5) 0.1612(13) 0.5434(7) 0.0108(19) Uani 1 1 d . . . . .
B1 B 0.2881(5) 0.4976(13) 0.3891(8) 0.0108(19) Uani 1 1 d . . . . .
O5 O 0.2758(3) 0.3390(7) 0.3765(4) 0.0110(16) Uani 1 1 d . . . . .
O1 O 0.3198(2) 0.5482(6) 0.2858(4) 0.0088(10) Uani 1 1 d . . . . .
O2 O 0.2444(3) 0.2135(7) 0.5542(3) 0.0099(15) Uani 1 1 d . . . . .
O9 O 0.2776(2) 0.0700(7) 0.3923(4) 0.0116(9) Uani 1 1 d . . . . .
O11 O 0.1367(3) 0.2765(7) 0.4849(4) 0.0144(15) Uani 1 1 d . . . . .
O8 O 0.3634(3) 0.2145(7) 0.4950(4) 0.0129(15) Uani 1 1 d . . . . .
O6 O 0.4264(3) 0.4069(8) 0.3143(3) 0.0116(9) Uani 1 1 d . . . . .
O3 O 0.4169(3) 0.5882(8) 0.1651(3) 0.0178(16) Uani 1 1 d . . . . .
O12 O 0.0299(2) 0.1334(6) 0.4945(4) 0.0148(16) Uani 1 1 d . . . . .
O7 O 0.0459(3) 0.3235(7) 0.3507(4) 0.0150(17) Uani 1 1 d . . . . .
O13 O 0.3280(2) 0.5242(6) 0.4850(4) 0.0088(10) Uani 1 1 d . . . . .
O4 O 0.3538(3) 0.3522(7) 0.1527(4) 0.0116(9) Uani 1 1 d . . . . .
O10 O 0.0333(3) 0.3984(9) 0.5472(5) 0.0210(16) Uani 1 1 d D . . . .
Rb3 Rb 0.0000 0.6443(8) 0.2500 0.059(2) Uani 0.2697 2 d S T P . .
O14 O 0.0512(10) 0.619(3) 0.2496(18) 0.059(2) Uani 0.3774 1 d . . P . .
H1 H 0.029(6) 0.486(5) 0.526(11) 0.08(6) Uiso 0.87 1 d D . P . .
 
 
_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 O6 2.117(4) . ?
Mn1 O12 2.156(5) 3_556 ?
Mn1 O8 2.157(6) . ?
Mn1 O3 2.189(4) 8_566 ?
Mn1 O13 2.214(5) . ?
Mn1 O12 2.259(6) 7_665 ?
Mn1 Rb3 4.067(5) 6_656 ?
Mn1 Rb1 4.346(2) 2 ?
Rb1 Rb2 0.881(8) . ?
Rb1 O7 2.900(6) . ?
Rb1 O9 2.906(5) 7_665 ?
Rb1 O2 2.931(5) 2_554 ?
Rb1 O5 2.985(5) . ?
Rb1 O8 2.995(5) 2_554 ?
Rb1 O14 3.09(2) . ?
Rb1 O1 3.248(6) 7_655 ?
Rb1 O3 3.278(7) 7_655 ?
Rb1 B1 3.380(11) . ?
Rb1 O11 3.427(5) . ?
Rb1 P1 3.509(3) 2_554 ?
Rb2 O14 2.45(2) . ?
Rb2 O9 2.964(9) 7_665 ?
Rb2 O8 3.015(9) 2_554 ?
Rb2 O7 3.120(10) . ?
Rb2 O10 3.163(10) 8_565 ?
Rb2 O2 3.256(9) 2_554 ?
Rb2 Rb3 3.424(9) . ?
Rb2 O11 3.455(9) 8_565 ?
Rb2 O4 3.499(10) 7_665 ?
Rb2 P1 3.598(8) 2_554 ?
Rb2 O5 3.604(9) . ?
Mn2 O7 2.079(6) 7_665 ?
Mn2 O7 2.079(6) 6_666 ?
Mn2 O3 2.107(5) 4_655 ?
Mn2 O3 2.107(5) . ?
Mn2 Rb1 3.860(2) 6_666 ?
Mn2 Rb1 3.860(2) 7_665 ?
Mn2 Rb2 4.123(9) 6_666 ?
Mn2 Rb2 4.123(9) 7_665 ?
Mn2 Rb3 4.332(8) 6_666 ?
P1 O8 1.494(5) . ?
P1 O2 1.548(5) . ?
P1 O9 1.548(6) . ?
P1 O5 1.554(6) . ?
P1 Rb1 3.509(3) 2 ?
P1 Rb2 3.598(8) 2 ?
P1 Rb2 4.039(8) 7_655 ?
P3 O7 1.505(5) . ?
P3 O12 1.531(6) . ?
P3 O11 1.537(6) . ?
P3 O10 1.556(7) . ?
P3 Rb3 3.742(3) 5_566 ?
P3 Rb2 3.992(8) 8_566 ?
P2 O6 1.510(5) . ?
P2 O3 1.522(7) . ?
P2 O4 1.547(6) . ?
P2 O1 1.551(5) . ?
P2 Rb3 3.855(6) 6_656 ?
P2 Rb1 3.929(3) 7_665 ?
B2 O13 1.445(11) 7_655 ?
B2 O4 1.463(10) 2 ?
B2 O2 1.485(11) . ?
B2 O11 1.486(11) . ?
B1 O13 1.444(11) . ?
B1 O9 1.476(11) 7_665 ?
B1 O5 1.480(12) . ?
B1 O1 1.491(11) . ?
O1 Rb1 3.248(6) 7_665 ?
O2 Rb1 2.931(5) 2 ?
O2 Rb2 3.256(9) 2 ?
O9 B1 1.476(11) 7_655 ?
O9 Rb1 2.906(5) 7_655 ?
O9 Rb2 2.964(9) 7_655 ?
O11 Rb2 3.455(9) 8_566 ?
O8 Rb1 2.995(5) 2 ?
O8 Rb2 3.015(9) 2 ?
O6 Rb3 2.929(9) 6_656 ?
O3 Mn1 2.189(4) 8_565 ?
O3 Rb1 3.278(7) 7_665 ?
O12 Mn1 2.156(5) 3_456 ?
O12 Mn1 2.259(6) 7_655 ?
O7 Mn2 2.079(6) 6_556 ?
O7 Rb3 3.315(9) . ?
O13 B2 1.445(11) 7_665 ?
O4 B2 1.463(10) 2_554 ?
O4 Rb2 3.499(10) 7_655 ?
O10 Rb3 2.604(6) 5_566 ?
O10 Rb2 3.163(10) 8_566 ?
O10 H1 0.845(16) . ?
Rb3 O14 1.054(19) 4 ?
Rb3 O14 1.054(19) . ?
Rb3 O10 2.604(6) 5_566 ?
Rb3 O10 2.604(6) 8_565 ?
Rb3 O6 2.929(9) 7_665 ?
Rb3 O6 2.929(9) 6_566 ?
Rb3 O7 3.315(9) 4 ?
Rb3 Rb2 3.424(9) 4 ?
Rb3 P3 3.742(3) 5_566 ?
Rb3 P3 3.742(3) 8_565 ?
 
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
O6 Mn1 O12 95.1(2) . 3_556 ?
O6 Mn1 O8 92.9(2) . . ?
O12 Mn1 O8 114.2(2) 3_556 . ?
O6 Mn1 O3 176.7(2) . 8_566 ?
O12 Mn1 O3 88.2(2) 3_556 8_566 ?
O8 Mn1 O3 85.9(2) . 8_566 ?
O6 Mn1 O13 90.3(2) . . ?
O12 Mn1 O13 160.6(2) 3_556 . ?
O8 Mn1 O13 84.0(2) . . ?
O3 Mn1 O13 86.6(2) 8_566 . ?
O6 Mn1 O12 92.2(2) . 7_665 ?
O12 Mn1 O12 76.1(2) 3_556 7_665 ?
O8 Mn1 O12 167.9(2) . 7_665 ?
O3 Mn1 O12 88.5(2) 8_566 7_665 ?
O13 Mn1 O12 85.1(2) . 7_665 ?
O6 Mn1 Rb3 43.7(2) . 6_656 ?
O12 Mn1 Rb3 66.90(14) 3_556 6_656 ?
O8 Mn1 Rb3 76.01(17) . 6_656 ?
O3 Mn1 Rb3 138.5(2) 8_566 6_656 ?
O13 Mn1 Rb3 127.09(14) . 6_656 ?
O12 Mn1 Rb3 114.90(16) 7_665 6_656 ?
O6 Mn1 Rb1 131.85(19) . 2 ?
O12 Mn1 Rb1 102.59(15) 3_556 2 ?
O8 Mn1 Rb1 38.99(13) . 2 ?
O3 Mn1 Rb1 47.2(2) 8_566 2 ?
O13 Mn1 Rb1 87.36(14) . 2 ?
O12 Mn1 Rb1 135.36(14) 7_665 2 ?
Rb3 Mn1 Rb1 104.60(10) 6_656 2 ?
Rb2 Rb1 O7 96.2(6) . . ?
Rb2 Rb1 O9 85.1(6) . 7_665 ?
O7 Rb1 O9 93.59(15) . 7_665 ?
Rb2 Rb1 O2 103.8(6) . 2_554 ?
O7 Rb1 O2 145.72(18) . 2_554 ?
O9 Rb1 O2 115.41(15) 7_665 2_554 ?
Rb2 Rb1 O5 128.9(6) . . ?
O7 Rb1 O5 103.72(15) . . ?
O9 Rb1 O5 47.58(16) 7_665 . ?
O2 Rb1 O5 85.10(15) 2_554 . ?
Rb2 Rb1 O8 82.9(6) . 2_554 ?
O7 Rb1 O8 106.97(15) . 2_554 ?
O9 Rb1 O8 157.13(16) 7_665 2_554 ?
O2 Rb1 O8 49.80(14) 2_554 2_554 ?
O5 Rb1 O8 132.31(16) . 2_554 ?
Rb2 Rb1 O14 37.5(7) . . ?
O7 Rb1 O14 59.5(4) . . ?
O9 Rb1 O14 80.7(4) 7_665 . ?
O2 Rb1 O14 139.3(4) 2_554 . ?
O5 Rb1 O14 126.2(4) . . ?
O8 Rb1 O14 100.9(4) 2_554 . ?
Rb2 Rb1 O1 163.6(6) . 7_655 ?
O7 Rb1 O1 75.52(15) . 7_655 ?
O9 Rb1 O1 109.23(14) 7_665 7_655 ?
O2 Rb1 O1 77.75(15) 2_554 7_655 ?
O5 Rb1 O1 67.36(15) . 7_655 ?
O8 Rb1 O1 86.06(15) 2_554 7_655 ?
O14 Rb1 O1 134.7(4) . 7_655 ?
Rb2 Rb1 O3 119.1(6) . 7_655 ?
O7 Rb1 O3 62.49(15) . 7_655 ?
O9 Rb1 O3 146.14(14) 7_665 7_655 ?
O2 Rb1 O3 83.39(15) 2_554 7_655 ?
O5 Rb1 O3 111.87(17) . 7_655 ?
O8 Rb1 O3 56.09(14) 2_554 7_655 ?
O14 Rb1 O3 103.7(4) . 7_655 ?
O1 Rb1 O3 44.55(13) 7_655 7_655 ?
Rb2 Rb1 B1 103.0(6) . . ?
O7 Rb1 B1 109.6(2) . . ?
O9 Rb1 B1 25.8(2) 7_665 . ?
O2 Rb1 B1 92.9(2) 2_554 . ?
O5 Rb1 B1 25.9(2) . . ?
O8 Rb1 B1 142.0(2) 2_554 . ?
O14 Rb1 B1 106.2(5) . . ?
O1 Rb1 B1 93.2(2) 7_655 . ?
O3 Rb1 B1 137.5(2) 7_655 . ?
Rb2 Rb1 O11 123.9(6) . . ?
O7 Rb1 O11 45.47(13) . . ?
O9 Rb1 O11 64.02(14) 7_665 . ?
O2 Rb1 O11 131.22(15) 2_554 . ?
O5 Rb1 O11 58.25(13) . . ?
O8 Rb1 O11 138.39(15) 2_554 . ?
O14 Rb1 O11 89.5(4) . . ?
O1 Rb1 O11 59.75(13) 7_655 . ?
O3 Rb1 O11 82.33(13) 7_655 . ?
B1 Rb1 O11 68.6(2) . . ?
Rb2 Rb1 P1 88.6(5) . 2_554 ?
O7 Rb1 P1 130.69(13) . 2_554 ?
O9 Rb1 P1 135.71(12) 7_665 2_554 ?
O2 Rb1 P1 25.87(10) 2_554 2_554 ?
O5 Rb1 P1 110.88(12) . 2_554 ?
O8 Rb1 P1 24.99(10) 2_554 2_554 ?
O14 Rb1 P1 117.8(4) . 2_554 ?
O1 Rb1 P1 86.41(10) 7_655 2_554 ?
O3 Rb1 P1 72.40(9) 7_655 2_554 ?
B1 Rb1 P1 117.01(19) . 2_554 ?
O11 Rb1 P1 146.16(12) . 2_554 ?
Rb1 Rb2 O14 129.8(8) . . ?
Rb1 Rb2 O9 77.7(5) . 7_665 ?
O14 Rb2 O9 91.2(6) . 7_665 ?
Rb1 Rb2 O8 80.3(6) . 2_554 ?
O14 Rb2 O8 117.9(6) . 2_554 ?
O9 Rb2 O8 150.6(3) 7_665 2_554 ?
Rb1 Rb2 O7 67.5(5) . . ?
O14 Rb2 O7 63.3(6) . . ?
O9 Rb2 O7 88.1(2) 7_665 . ?
O8 Rb2 O7 101.1(3) 2_554 . ?
Rb1 Rb2 O10 141.2(7) . 8_565 ?
O14 Rb2 O10 51.3(6) . 8_565 ?
O9 Rb2 O10 136.5(3) 7_665 8_565 ?
O8 Rb2 O10 71.6(2) 2_554 8_565 ?
O7 Rb2 O10 91.9(2) . 8_565 ?
Rb1 Rb2 O2 61.0(5) . 2_554 ?
O14 Rb2 O2 163.0(6) . 2_554 ?
O9 Rb2 O2 104.9(3) 7_665 2_554 ?
O8 Rb2 O2 46.71(17) 2_554 2_554 ?
O7 Rb2 O2 121.8(3) . 2_554 ?
O10 Rb2 O2 111.7(3) 8_565 2_554 ?
Rb1 Rb2 Rb3 128.1(7) . . ?
O14 Rb2 Rb3 7.8(6) . . ?
O9 Rb2 Rb3 98.3(2) 7_665 . ?
O8 Rb2 Rb3 110.6(3) 2_554 . ?
O7 Rb2 Rb3 60.66(19) . . ?
O10 Rb2 Rb3 46.36(16) 8_565 . ?
O2 Rb2 Rb3 156.7(3) 2_554 . ?
Rb1 Rb2 O11 150.4(7) . 8_565 ?
O14 Rb2 O11 77.9(6) . 8_565 ?
O9 Rb2 O11 116.5(3) 7_665 8_565 ?
O8 Rb2 O11 76.3(2) 2_554 8_565 ?
O7 Rb2 O11 134.7(3) . 8_565 ?
O10 Rb2 O11 43.68(18) 8_565 8_565 ?
O2 Rb2 O11 89.7(2) 2_554 8_565 ?
Rb3 Rb2 O11 77.7(2) . 8_565 ?
Rb1 Rb2 O4 156.2(7) . 7_665 ?
O14 Rb2 O4 59.7(6) . 7_665 ?
O9 Rb2 O4 80.6(2) 7_665 7_665 ?
O8 Rb2 O4 116.2(2) 2_554 7_665 ?
O7 Rb2 O4 121.4(3) . 7_665 ?
O10 Rb2 O4 62.6(2) 8_565 7_665 ?
O2 Rb2 O4 116.7(3) 2_554 7_665 ?
Rb3 Rb2 O4 64.5(2) . 7_665 ?
O11 Rb2 O4 39.98(15) 8_565 7_665 ?
Rb1 Rb2 P1 77.2(5) . 2_554 ?
O14 Rb2 P1 137.6(6) . 2_554 ?
O9 Rb2 P1 129.7(3) 7_665 2_554 ?
O8 Rb2 P1 24.11(12) 2_554 2_554 ?
O7 Rb2 P1 120.3(3) . 2_554 ?
O10 Rb2 P1 86.8(2) 8_565 2_554 ?
O2 Rb2 P1 25.48(11) 2_554 2_554 ?
Rb3 Rb2 P1 131.3(2) . 2_554 ?
O11 Rb2 P1 73.99(17) 8_565 2_554 ?
O4 Rb2 P1 110.5(2) 7_665 2_554 ?
Rb1 Rb2 O5 40.1(5) . . ?
O14 Rb2 O5 125.8(6) . . ?
O9 Rb2 O5 41.01(18) 7_665 . ?
O8 Rb2 O5 111.1(3) 2_554 . ?
O7 Rb2 O5 86.7(2) . . ?
O10 Rb2 O5 177.1(3) 8_565 . ?
O2 Rb2 O5 71.14(19) 2_554 . ?
Rb3 Rb2 O5 130.8(2) . . ?
O11 Rb2 O5 137.2(3) 8_565 . ?
O4 Rb2 O5 116.1(3) 7_665 . ?
P1 Rb2 O5 96.1(2) 2_554 . ?
O7 Mn2 O7 95.6(3) 7_665 6_666 ?
O7 Mn2 O3 107.4(2) 7_665 4_655 ?
O7 Mn2 O3 100.6(2) 6_666 4_655 ?
O7 Mn2 O3 100.6(2) 7_665 . ?
O7 Mn2 O3 107.4(2) 6_666 . ?
O3 Mn2 O3 137.9(4) 4_655 . ?
O7 Mn2 Rb1 88.49(17) 7_665 6_666 ?
O7 Mn2 Rb1 47.65(15) 6_666 6_666 ?
O3 Mn2 Rb1 58.11(19) 4_655 6_666 ?
O3 Mn2 Rb1 154.56(15) . 6_666 ?
O7 Mn2 Rb1 47.65(15) 7_665 7_665 ?
O7 Mn2 Rb1 88.49(17) 6_666 7_665 ?
O3 Mn2 Rb1 154.56(15) 4_655 7_665 ?
O3 Mn2 Rb1 58.11(19) . 7_665 ?
Rb1 Mn2 Rb1 117.16(8) 6_666 7_665 ?
O7 Mn2 Rb2 76.83(19) 7_665 6_666 ?
O7 Mn2 Rb2 47.47(18) 6_666 6_666 ?
O3 Mn2 Rb2 65.8(2) 4_655 6_666 ?
O3 Mn2 Rb2 153.3(2) . 6_666 ?
Rb1 Mn2 Rb2 12.10(11) 6_666 6_666 ?
Rb1 Mn2 Rb2 106.03(13) 7_665 6_666 ?
O7 Mn2 Rb2 47.47(18) 7_665 7_665 ?
O7 Mn2 Rb2 76.83(19) 6_666 7_665 ?
O3 Mn2 Rb2 153.3(2) 4_655 7_665 ?
O3 Mn2 Rb2 65.8(2) . 7_665 ?
Rb1 Mn2 Rb2 106.03(13) 6_666 7_665 ?
Rb1 Mn2 Rb2 12.10(11) 7_665 7_665 ?
Rb2 Mn2 Rb2 95.4(2) 6_666 7_665 ?
O7 Mn2 Rb3 47.81(17) 7_665 6_666 ?
O7 Mn2 Rb3 47.81(17) 6_666 6_666 ?
O3 Mn2 Rb3 111.1(2) 4_655 6_666 ?
O3 Mn2 Rb3 111.1(2) . 6_666 ?
Rb1 Mn2 Rb3 58.58(4) 6_666 6_666 ?
Rb1 Mn2 Rb3 58.58(4) 7_665 6_666 ?
Rb2 Mn2 Rb3 47.70(11) 6_666 6_666 ?
Rb2 Mn2 Rb3 47.70(11) 7_665 6_666 ?
O8 P1 O2 110.3(3) . . ?
O8 P1 O9 111.2(4) . . ?
O2 P1 O9 105.9(3) . . ?
O8 P1 O5 113.6(4) . . ?
O2 P1 O5 110.0(3) . . ?
O9 P1 O5 105.5(3) . . ?
O8 P1 Rb1 57.9(2) . 2 ?
O2 P1 Rb1 55.7(2) . 2 ?
O9 P1 Rb1 107.0(2) . 2 ?
O5 P1 Rb1 147.1(3) . 2 ?
O8 P1 Rb2 55.5(3) . 2 ?
O2 P1 Rb2 64.8(2) . 2 ?
O9 P1 Rb2 94.5(3) . 2 ?
O5 P1 Rb2 159.9(3) . 2 ?
Rb1 P1 Rb2 14.18(12) 2 2 ?
O8 P1 Rb2 89.0(3) . 7_655 ?
O2 P1 Rb2 143.3(3) . 7_655 ?
O9 P1 Rb2 37.5(2) . 7_655 ?
O5 P1 Rb2 88.4(2) . 7_655 ?
Rb1 P1 Rb2 121.07(13) 2 7_655 ?
Rb2 P1 Rb2 107.06(11) 2 7_655 ?
O7 P3 O12 110.7(3) . . ?
O7 P3 O11 110.1(3) . . ?
O12 P3 O11 110.2(3) . . ?
O7 P3 O10 110.6(4) . . ?
O12 P3 O10 108.8(4) . . ?
O11 P3 O10 106.4(4) . . ?
O7 P3 Rb3 139.9(3) . 5_566 ?
O12 P3 Rb3 79.7(2) . 5_566 ?
O11 P3 Rb3 101.3(2) . 5_566 ?
O10 P3 Rb3 34.1(3) . 5_566 ?
O7 P3 Rb1 44.7(2) . . ?
O12 P3 Rb1 129.3(2) . . ?
O11 P3 Rb1 65.4(2) . . ?
O10 P3 Rb1 121.0(3) . . ?
Rb3 P3 Rb1 150.22(14) 5_566 . ?
O7 P3 Rb2 127.6(3) . 8_566 ?
O12 P3 Rb2 121.3(3) . 8_566 ?
O11 P3 Rb2 58.8(3) . 8_566 ?
O10 P3 Rb2 47.7(3) . 8_566 ?
Rb3 P3 Rb2 52.43(13) 5_566 8_566 ?
Rb1 P3 Rb2 99.89(13) . 8_566 ?
O6 P2 O3 109.6(3) . . ?
O6 P2 O4 110.4(4) . . ?
O3 P2 O4 109.7(3) . . ?
O6 P2 O1 111.2(3) . . ?
O3 P2 O1 107.2(4) . . ?
O4 P2 O1 108.8(3) . . ?
O6 P2 Rb3 42.6(2) . 6_656 ?
O3 P2 Rb3 105.8(3) . 6_656 ?
O4 P2 Rb3 72.5(2) . 6_656 ?
O1 P2 Rb3 144.0(2) . 6_656 ?
O6 P2 Rb1 122.7(3) . 7_665 ?
O3 P2 Rb1 54.1(3) . 7_665 ?
O4 P2 Rb1 127.0(2) . 7_665 ?
O1 P2 Rb1 53.3(2) . 7_665 ?
Rb3 P2 Rb1 153.96(10) 6_656 7_665 ?
O13 B2 O4 111.4(8) 7_655 2 ?
O13 B2 O2 111.1(7) 7_655 . ?
O4 B2 O2 108.3(7) 2 . ?
O13 B2 O11 110.9(7) 7_655 . ?
O4 B2 O11 107.5(7) 2 . ?
O2 B2 O11 107.4(8) . . ?
O13 B1 O9 113.5(8) . 7_665 ?
O13 B1 O5 110.1(8) . . ?
O9 B1 O5 107.1(8) 7_665 . ?
O13 B1 O1 113.7(8) . . ?
O9 B1 O1 105.3(7) 7_665 . ?
O5 B1 O1 106.7(8) . . ?
O13 B1 Rb1 162.5(7) . . ?
O9 B1 Rb1 58.9(4) 7_665 . ?
O5 B1 Rb1 61.9(5) . . ?
O1 B1 Rb1 83.8(5) . . ?
O13 B1 Rb2 163.3(6) . . ?
O9 B1 Rb2 50.3(4) 7_665 . ?
O5 B1 Rb2 75.4(5) . . ?
O1 B1 Rb2 78.3(4) . . ?
Rb1 B1 Rb2 13.50(14) . . ?
B1 O5 P1 129.0(6) . . ?
B1 O5 Rb1 92.1(5) . . ?
P1 O5 Rb1 133.1(3) . . ?
B1 O5 Rb2 81.2(5) . . ?
P1 O5 Rb2 143.0(3) . . ?
Rb1 O5 Rb2 10.97(15) . . ?
B1 O1 P2 124.4(6) . . ?
B1 O1 Rb1 123.3(5) . 7_665 ?
P2 O1 Rb1 104.2(2) . 7_665 ?
B1 O1 Rb1 71.4(5) . . ?
P2 O1 Rb1 114.4(2) . . ?
Rb1 O1 Rb1 115.64(14) 7_665 . ?
B2 O2 P1 121.4(5) . . ?
B2 O2 Rb1 123.6(5) . 2 ?
P1 O2 Rb1 98.4(3) . 2 ?
B2 O2 Rb2 120.1(5) . 2 ?
P1 O2 Rb2 89.7(3) . 2 ?
Rb1 O2 Rb2 15.24(14) 2 2 ?
B1 O9 P1 124.6(6) 7_655 . ?
B1 O9 Rb1 95.3(5) 7_655 7_655 ?
P1 O9 Rb1 139.0(3) . 7_655 ?
B1 O9 Rb2 107.1(5) 7_655 7_655 ?
P1 O9 Rb2 124.0(3) . 7_655 ?
Rb1 O9 Rb2 17.23(16) 7_655 7_655 ?
B2 O11 P3 126.8(6) . . ?
B2 O11 Rb1 126.1(5) . . ?
P3 O11 Rb1 90.5(2) . . ?
B2 O11 Rb2 94.2(5) . 8_566 ?
P3 O11 Rb2 98.9(3) . 8_566 ?
Rb1 O11 Rb2 119.4(2) . 8_566 ?
P1 O8 Mn1 122.5(4) . . ?
P1 O8 Rb1 97.1(3) . 2 ?
Mn1 O8 Rb1 114.1(2) . 2 ?
P1 O8 Rb2 100.3(3) . 2 ?
Mn1 O8 Rb2 123.4(3) . 2 ?
Rb1 O8 Rb2 16.86(15) 2 2 ?
P2 O6 Mn1 132.0(3) . . ?
P2 O6 Rb3 116.9(3) . 6_656 ?
Mn1 O6 Rb3 106.3(2) . 6_656 ?
P2 O3 Mn2 112.1(3) . . ?
P2 O3 Mn1 124.9(4) . 8_565 ?
Mn2 O3 Mn1 115.4(2) . 8_565 ?
P2 O3 Rb1 103.8(3) . 7_665 ?
Mn2 O3 Rb1 88.8(2) . 7_665 ?
Mn1 O3 Rb1 103.5(2) 8_565 7_665 ?
P3 O12 Mn1 125.3(3) . 3_456 ?
P3 O12 Mn1 129.5(3) . 7_655 ?
Mn1 O12 Mn1 103.9(2) 3_456 7_655 ?
P3 O7 Mn2 118.7(4) . 6_556 ?
P3 O7 Rb1 113.8(3) . . ?
Mn2 O7 Rb1 100.37(19) 6_556 . ?
P3 O7 Rb2 123.7(3) . . ?
Mn2 O7 Rb2 103.1(2) 6_556 . ?
Rb1 O7 Rb2 16.31(15) . . ?
P3 O7 Rb3 129.3(3) . . ?
Mn2 O7 Rb3 104.5(2) 6_556 . ?
Rb1 O7 Rb3 80.52(14) . . ?
Rb2 O7 Rb3 64.21(19) . . ?
B1 O13 B2 121.9(7) . 7_665 ?
B1 O13 Mn1 114.5(5) . . ?
B2 O13 Mn1 116.5(5) 7_665 . ?
B2 O4 P2 139.3(6) 2_554 . ?
B2 O4 Rb2 92.9(5) 2_554 7_655 ?
P2 O4 Rb2 127.8(3) . 7_655 ?
P3 O10 Rb3 126.3(5) . 5_566 ?
P3 O10 Rb2 110.9(3) . 8_566 ?
Rb3 O10 Rb2 72.1(2) 5_566 8_566 ?
P3 O10 H1 120(10) . . ?
Rb3 O10 H1 114(10) 5_566 . ?
Rb2 O10 H1 85(8) 8_566 . ?
O14 Rb3 O14 155(3) 4 . ?
O14 Rb3 O10 73.3(12) 4 5_566 ?
O14 Rb3 O10 102.8(12) . 5_566 ?
O14 Rb3 O10 102.8(12) 4 8_565 ?
O14 Rb3 O10 73.3(12) . 8_565 ?
O10 Rb3 O10 162.7(5) 5_566 8_565 ?
O14 Rb3 O6 132.2(15) 4 7_665 ?
O14 Rb3 O6 71.9(14) . 7_665 ?
O10 Rb3 O6 89.8(2) 5_566 7_665 ?
O10 Rb3 O6 104.5(2) 8_565 7_665 ?
O14 Rb3 O6 71.9(14) 4 6_566 ?
O14 Rb3 O6 132.2(15) . 6_566 ?
O10 Rb3 O6 104.5(2) 5_566 6_566 ?
O10 Rb3 O6 89.8(2) 8_565 6_566 ?
O6 Rb3 O6 69.7(3) 7_665 6_566 ?
O14 Rb3 O7 94.3(15) 4 . ?
O14 Rb3 O7 62.3(14) . . ?
O10 Rb3 O7 65.3(2) 5_566 . ?
O10 Rb3 O7 98.7(3) 8_565 . ?
O6 Rb3 O7 119.09(14) 7_665 . ?
O6 Rb3 O7 165.21(16) 6_566 . ?
O14 Rb3 O7 62.3(14) 4 4 ?
O14 Rb3 O7 94.3(15) . 4 ?
O10 Rb3 O7 98.7(3) 5_566 4 ?
O10 Rb3 O7 65.4(2) 8_565 4 ?
O6 Rb3 O7 165.21(16) 7_665 4 ?
O6 Rb3 O7 119.09(14) 6_566 4 ?
O7 Rb3 O7 55.4(2) . 4 ?
O14 Rb3 Rb2 138.5(16) 4 . ?
O14 Rb3 Rb2 18.4(14) . . ?
O10 Rb3 Rb2 109.9(2) 5_566 . ?
O10 Rb3 Rb2 61.5(2) 8_565 . ?
O6 Rb3 Rb2 89.24(18) 7_665 . ?
O6 Rb3 Rb2 139.4(2) 6_566 . ?
O7 Rb3 Rb2 55.13(19) . . ?
O7 Rb3 Rb2 76.5(2) 4 . ?
O14 Rb3 Rb2 18.4(14) 4 4 ?
O14 Rb3 Rb2 138.5(16) . 4 ?
O10 Rb3 Rb2 61.5(2) 5_566 4 ?
O10 Rb3 Rb2 109.9(2) 8_565 4 ?
O6 Rb3 Rb2 139.4(2) 7_665 4 ?
O6 Rb3 Rb2 89.24(18) 6_566 4 ?
O7 Rb3 Rb2 76.5(2) . 4 ?
O7 Rb3 Rb2 55.13(19) 4 4 ?
Rb2 Rb3 Rb2 125.9(4) . 4 ?
O14 Rb3 P3 73.6(12) 4 5_566 ?
O14 Rb3 P3 111.3(12) . 5_566 ?
O10 Rb3 P3 19.57(19) 5_566 5_566 ?
O10 Rb3 P3 175.32(18) 8_565 5_566 ?
O6 Rb3 P3 76.51(14) 7_665 5_566 ?
O6 Rb3 P3 86.32(15) 6_566 5_566 ?
O7 Rb3 P3 84.61(12) . 5_566 ?
O7 Rb3 P3 114.52(16) 4 5_566 ?
Rb2 Rb3 P3 123.15(13) . 5_566 ?
Rb2 Rb3 P3 67.54(13) 4 5_566 ?
O14 Rb3 P3 111.3(12) 4 8_565 ?
O14 Rb3 P3 73.5(12) . 8_565 ?
O10 Rb3 P3 175.32(18) 5_566 8_565 ?
O10 Rb3 P3 19.57(19) 8_565 8_565 ?
O6 Rb3 P3 86.32(15) 7_665 8_565 ?
O6 Rb3 P3 76.51(14) 6_566 8_565 ?
O7 Rb3 P3 114.52(16) . 8_565 ?
O7 Rb3 P3 84.61(12) 4 8_565 ?
Rb2 Rb3 P3 67.54(13) . 8_565 ?
Rb2 Rb3 P3 123.15(13) 4 8_565 ?
P3 Rb3 P3 159.1(3) 5_566 8_565 ?
Rb3 O14 Rb2 153.8(19) . . ?
Rb3 O14 Rb1 149.3(19) . . ?
Rb2 O14 Rb1 12.7(2) . . ?
 
loop_
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
O10 H1 O10  0.845(16) 1.87(7) 2.566(15) 139(10) 5_566
 
_refine_diff_density_max    1.597
_refine_diff_density_min   -1.236
_refine_diff_density_rms    0.214



