 
data_shelx
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         
;         
Dicaesium Diaquatricopper 24-oxodihydroxotetraborohexaphosphate(V)
;
_chemical_name_common             'Caesium copper borophosphate'
_chemical_melting_point           ?
_chemical_formula_moiety          'B8 Cu6 H12 O56 P12, 4(Cs)'
_chemical_formula_sum
 'B8 Cs4 Cu6 H12 O56 P12' 
_chemical_formula_weight          2279.10

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'
 'Cu'  'Cu'   0.3201   1.2651
 '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'
 '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            61
_space_group_name_H-M_alt         'P b c a'
_space_group_name_Hall            '-P 2ac 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, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 'x, -y-1/2, z-1/2'
 '-x-1/2, y-1/2, z'
 
_cell_length_a                    9.4057(5)
_cell_length_b                    12.9274(5)
_cell_length_c                    19.3912(9)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      2357.80(19)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     6323
_cell_measurement_theta_min       3.7810
_cell_measurement_theta_max       34.8150
 
_exptl_crystal_description        'needle'
_exptl_crystal_colour             'light blue'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     3.210          
_exptl_crystal_F_000              2148
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.175
_exptl_crystal_size_mid           0.059
_exptl_crystal_size_min           0.043
_exptl_absorpt_coefficient_mu     6.260
_shelx_estimated_absorpt_T_min    0.399
_shelx_estimated_absorpt_T_max    0.788
_exptl_absorpt_correction_type    'analytical'
_exptl_absorpt_correction_T_min   0.513
_exptl_absorpt_correction_T_max   0.794
_exptl_absorpt_process_details    
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type   'Xcalibur, EosS2 with high theta cut'
_diffrn_measurement_method        ω
_diffrn_detector_area_resol_mean  16.1745
_diffrn_reflns_number             29733
_diffrn_reflns_av_unetI/netI      0.0556
_diffrn_reflns_av_R_equivalents   0.0740
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_l_min        -27
_diffrn_reflns_limit_l_max        27
_diffrn_reflns_theta_min          3.404
_diffrn_reflns_theta_max          29.998
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.985
_diffrn_measured_fraction_theta_full  0.992
_diffrn_reflns_Laue_measured_fraction_max    0.985
_diffrn_reflns_Laue_measured_fraction_full   0.992
_diffrn_reflns_point_group_measured_fraction_max   0.985
_diffrn_reflns_point_group_measured_fraction_full  0.992
_reflns_number_total              3390
_reflns_number_gt                 2606
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction         'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0313P)²+0.2688P] 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          3390
_refine_ls_number_parameters      213
_refine_ls_number_restraints      3
_refine_ls_R_factor_all           0.0674
_refine_ls_R_factor_gt            0.0439
_refine_ls_wR_factor_ref          0.0824
_refine_ls_wR_factor_gt           0.0758
_refine_ls_goodness_of_fit_ref    1.082
_refine_ls_restrained_S_all       1.082
_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
Cs1 Cs 0.35065(15) 0.08072(11) 0.14780(6) 0.0311(2) Uani 0.67 1 d . . P . .
Cs2 Cs 0.3057(4) 0.0979(3) 0.1543(2) 0.0311(2) Uani 0.16 1 d . . P . .
Cs3 Cs 0.3332(7) 0.0984(4) 0.1346(2) 0.0311(2) Uani 0.17 1 d . . P . .
Cu1 Cu 0.68366(5) 0.29940(4) 0.08147(2) 0.00971(12) Uani 1 1 d . . . . .
Cu2 Cu 0.5000 0.0000 0.5000 0.01583(18) Uani 1 2 d S . P . .
P1 P 0.50040(11) 0.33388(7) 0.21308(4) 0.0071(2) Uani 1 1 d . . . . .
P2 P 0.27266(12) 0.05700(8) 0.37681(5) 0.0094(2) Uani 1 1 d . . . . .
P3 P 0.50538(11) 0.27467(8) 0.45452(5) 0.0114(2) Uani 1 1 d . . . . .
O1 O 0.5071(3) 0.3059(2) 0.13805(12) 0.0097(6) Uani 1 1 d . . . . .
O2 O 0.5721(3) 0.1888(2) 0.49617(13) 0.0127(6) Uani 1 1 d . . . . .
O3 O 0.4895(3) 0.23551(19) 0.25747(12) 0.0085(5) Uani 1 1 d . . . . .
O4 O 0.2963(3) 0.2997(2) 0.32923(12) 0.0101(6) Uani 1 1 d . . . . .
O5 O 0.3646(3) 0.3968(2) 0.22630(12) 0.0101(6) Uani 1 1 d . . . . .
O6 O 0.6274(3) 0.4003(2) 0.23542(12) 0.0102(6) Uani 1 1 d . . . . .
O7 O 0.5255(3) 0.2511(2) 0.37682(13) 0.0172(7) Uani 1 1 d . . . . .
O8 O 0.3519(3) 0.2913(2) 0.47306(13) 0.0197(7) Uani 1 1 d . . . . .
O9 O 0.1871(3) -0.0147(2) 0.32821(13) 0.0141(6) Uani 1 1 d . . . . .
O10 O 0.1653(3) 0.1249(2) 0.41182(13) 0.0155(6) Uani 1 1 d . . . . .
O11 O 0.3605(3) -0.0083(2) 0.42494(13) 0.0177(7) Uani 1 1 d . . . . .
O12 O 0.3700(3) 0.1215(2) 0.32937(15) 0.0206(7) Uani 1 1 d . . . . .
O13 O 0.5907(3) 0.3772(2) 0.46520(14) 0.0200(7) Uani 1 1 d D . . . .
O14 O 0.3606(3) 0.0552(2) 0.56421(14) 0.0190(7) Uani 1 1 d D . . . .
B1 B 0.4158(5) 0.2289(3) 0.3252(2) 0.0092(9) Uani 1 1 d . . . . .
B2 B 0.2767(5) 0.3931(3) 0.2887(2) 0.0083(9) Uani 1 1 d . . . . .
H1 H 0.282(5) 0.077(6) 0.541(4) 0.10(2) Uiso 1 1 d D U . . .
H2 H 0.416(7) 0.096(5) 0.592(3) 0.10(2) Uiso 1 1 d D U . . .
H3 H 0.611(6) 0.378(4) 0.5115(8) 0.051(17) 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
Cs1 O14 3.109(3) 2_554 ?
Cs1 O3 3.199(3) . ?
Cs1 O10 3.228(3) 6_656 ?
Cs1 O6 3.258(3) 3_645 ?
Cs1 O1 3.267(3) . ?
Cs1 O9 3.428(3) 6_656 ?
Cs1 O13 3.468(3) 3_645 ?
Cs1 O5 3.474(3) 8_655 ?
Cs1 O12 3.565(3) . ?
Cs1 O8 3.771(3) 7_565 ?
Cs1 P1 3.7811(18) . ?
Cs1 O7 3.799(3) 6_556 ?
Cs2 O14 3.069(5) 2_554 ?
Cs2 O3 3.187(5) . ?
Cs2 O1 3.304(5) . ?
Cs2 O7 3.352(5) 6_556 ?
Cs2 O5 3.358(5) 8_655 ?
Cs2 O6 3.391(5) 3_645 ?
Cs2 O12 3.462(5) . ?
Cs2 O10 3.634(5) 6_656 ?
Cs2 P1 3.736(4) . ?
Cs2 B2 3.794(6) 8_655 ?
Cs2 O13 3.802(5) 3_645 ?
Cs2 B1 3.863(6) . ?
Cs3 O14 3.022(7) 2_554 ?
Cs3 O1 3.142(6) . ?
Cs3 O10 3.268(7) 6_656 ?
Cs3 O3 3.314(6) . ?
Cs3 O8 3.446(5) 7_565 ?
Cs3 O7 3.511(7) 6_556 ?
Cs3 O13 3.525(7) 3_645 ?
Cs3 O6 3.613(5) 3_645 ?
Cs3 O5 3.663(6) 8_655 ?
Cs3 O9 3.706(6) 6_656 ?
Cs3 O2 3.718(5) 6_556 ?
Cs3 P1 3.749(6) . ?
Cu1 O8 1.906(3) 6_656 ?
Cu1 O2 1.965(3) 7_565 ?
Cu1 O1 1.992(3) . ?
Cu1 O4 2.030(2) 6_656 ?
Cu1 O10 2.266(3) 6_656 ?
Cu2 O14 1.944(3) . ?
Cu2 O14 1.944(3) 5_656 ?
Cu2 O11 1.962(3) 5_656 ?
Cu2 O11 1.962(3) . ?
Cu2 Cs3 4.272(6) 6_656 ?
Cu2 Cs3 4.272(6) 2 ?
Cu2 Cs2 4.338(4) 6_656 ?
Cu2 Cs2 4.338(4) 2 ?
P1 O1 1.501(2) . ?
P1 O6 1.533(3) . ?
P1 O5 1.535(3) . ?
P1 O3 1.539(3) . ?
P2 O10 1.500(3) . ?
P2 O11 1.506(3) . ?
P2 O12 1.543(3) . ?
P2 O9 1.548(3) . ?
P2 Cs1 4.0097(18) 6_556 ?
P2 Cs3 4.173(6) 6_556 ?
P3 O8 1.503(3) . ?
P3 O2 1.510(3) . ?
P3 O7 1.549(3) . ?
P3 O13 1.563(3) . ?
P3 Cs3 4.184(5) 7_566 ?
P3 Cs2 4.202(4) 6_656 ?
P3 Cs3 4.206(5) 6_656 ?
O2 Cu1 1.965(3) 7_566 ?
O2 Cs3 3.718(5) 6_656 ?
O3 B1 1.488(5) . ?
O4 B1 1.452(5) . ?
O4 B2 1.453(5) . ?
O4 Cu1 2.030(2) 6_556 ?
O5 B2 1.466(5) . ?
O5 Cs2 3.358(5) 8_665 ?
O5 Cs1 3.474(3) 8_665 ?
O5 Cs3 3.663(6) 8_665 ?
O6 B2 1.483(5) 6_656 ?
O6 Cs1 3.258(3) 3_655 ?
O6 Cs2 3.391(5) 3_655 ?
O6 Cs3 3.613(5) 3_655 ?
O7 B1 1.465(5) . ?
O7 Cs2 3.352(5) 6_656 ?
O7 Cs3 3.511(7) 6_656 ?
O7 Cs1 3.799(3) 6_656 ?
O8 Cu1 1.906(3) 6_556 ?
O8 Cs3 3.446(5) 7_566 ?
O8 Cs1 3.771(3) 7_566 ?
O9 B2 1.457(5) 8_655 ?
O9 Cs1 3.428(3) 6_556 ?
O9 Cs3 3.706(6) 6_556 ?
O10 Cu1 2.266(3) 6_556 ?
O10 Cs1 3.228(3) 6_556 ?
O10 Cs3 3.268(7) 6_556 ?
O10 Cs2 3.634(5) 6_556 ?
O12 B1 1.455(5) . ?
O13 Cs1 3.468(3) 3_655 ?
O13 Cs3 3.525(7) 3_655 ?
O13 Cs2 3.802(5) 3_655 ?
O13 H3 0.917(10) . ?
O14 Cs3 3.022(7) 2 ?
O14 Cs2 3.069(5) 2 ?
O14 Cs1 3.109(3) 2 ?
O14 H1 0.916(10) . ?
O14 H2 0.919(10) . ?
B2 O9 1.457(5) 8_665 ?
B2 O6 1.483(5) 6_556 ?
B2 Cs2 3.794(6) 8_665 ?
B2 Cs1 3.844(4) 8_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
O14 Cs1 O3 164.00(9) 2_554 . ?
O14 Cs1 O10 119.95(8) 2_554 6_656 ?
O3 Cs1 O10 75.70(7) . 6_656 ?
O14 Cs1 O6 89.89(8) 2_554 3_645 ?
O3 Cs1 O6 87.71(7) . 3_645 ?
O10 Cs1 O6 108.51(7) 6_656 3_645 ?
O14 Cs1 O1 139.59(8) 2_554 . ?
O3 Cs1 O1 45.35(6) . . ?
O10 Cs1 O1 53.75(7) 6_656 . ?
O6 Cs1 O1 130.51(7) 3_645 . ?
O14 Cs1 O9 117.21(9) 2_554 6_656 ?
O3 Cs1 O9 76.00(7) . 6_656 ?
O10 Cs1 O9 42.79(7) 6_656 6_656 ?
O6 Cs1 O9 65.75(7) 3_645 6_656 ?
O1 Cs1 O9 85.00(7) . 6_656 ?
O14 Cs1 O13 48.96(8) 2_554 3_645 ?
O3 Cs1 O13 146.05(8) . 3_645 ?
O10 Cs1 O13 76.23(8) 6_656 3_645 ?
O6 Cs1 O13 83.45(7) 3_645 3_645 ?
O1 Cs1 O13 124.58(8) . 3_645 ?
O9 Cs1 O13 70.47(7) 6_656 3_645 ?
O14 Cs1 O5 57.93(7) 2_554 8_655 ?
O3 Cs1 O5 112.02(7) . 8_655 ?
O10 Cs1 O5 144.33(8) 6_656 8_655 ?
O6 Cs1 O5 40.75(7) 3_645 8_655 ?
O1 Cs1 O5 153.84(7) . 8_655 ?
O9 Cs1 O5 103.43(7) 6_656 8_655 ?
O13 Cs1 O5 81.40(7) 3_645 8_655 ?
O14 Cs1 O12 129.15(8) 2_554 . ?
O3 Cs1 O12 39.64(7) . . ?
O10 Cs1 O12 106.30(8) 6_656 . ?
O6 Cs1 O12 54.28(6) 3_645 . ?
O1 Cs1 O12 84.39(7) . . ?
O9 Cs1 O12 82.65(7) 6_656 . ?
O13 Cs1 O12 136.74(7) 3_645 . ?
O5 Cs1 O12 72.45(7) 8_655 . ?
O14 Cs1 O8 77.38(7) 2_554 7_565 ?
O3 Cs1 O8 108.76(7) . 7_565 ?
O10 Cs1 O8 66.28(7) 6_656 7_565 ?
O6 Cs1 O8 159.82(8) 3_645 7_565 ?
O1 Cs1 O8 63.62(6) . 7_565 ?
O9 Cs1 O8 106.08(7) 6_656 7_565 ?
O13 Cs1 O8 76.38(7) 3_645 7_565 ?
O5 Cs1 O8 134.09(7) 8_655 7_565 ?
O12 Cs1 O8 145.32(8) . 7_565 ?
O14 Cs1 P1 154.42(7) 2_554 . ?
O3 Cs1 P1 23.64(5) . . ?
O10 Cs1 P1 67.99(6) 6_656 . ?
O6 Cs1 P1 111.31(6) 3_645 . ?
O1 Cs1 P1 23.14(4) . . ?
O9 Cs1 P1 85.54(6) 6_656 . ?
O13 Cs1 P1 143.98(7) 3_645 . ?
O5 Cs1 P1 131.51(6) 8_655 . ?
O12 Cs1 P1 61.46(5) . . ?
O8 Cs1 P1 85.40(5) 7_565 . ?
O14 Cs1 O7 75.39(8) 2_554 6_556 ?
O3 Cs1 O7 92.84(7) . 6_556 ?
O10 Cs1 O7 126.18(7) 6_656 6_556 ?
O6 Cs1 O7 123.62(7) 3_645 6_556 ?
O1 Cs1 O7 80.72(7) . 6_556 ?
O9 Cs1 O7 165.66(8) 6_656 6_556 ?
O13 Cs1 O7 119.24(7) 3_645 6_556 ?
O5 Cs1 O7 89.00(7) 8_655 6_556 ?
O12 Cs1 O7 94.56(7) . 6_556 ?
O8 Cs1 O7 68.60(6) 7_565 6_556 ?
P1 Cs1 O7 80.80(6) . 6_556 ?
O14 Cs2 O3 173.71(18) 2_554 . ?
O14 Cs2 O1 139.73(16) 2_554 . ?
O3 Cs2 O1 45.13(8) . . ?
O14 Cs2 O7 82.98(13) 2_554 6_556 ?
O3 Cs2 O7 102.11(13) . 6_556 ?
O1 Cs2 O7 87.29(13) . 6_556 ?
O14 Cs2 O5 59.60(10) 2_554 8_655 ?
O3 Cs2 O5 115.47(14) . 8_655 ?
O1 Cs2 O5 160.60(16) . 8_655 ?
O7 Cs2 O5 99.04(11) 6_556 8_655 ?
O14 Cs2 O6 88.14(13) 2_554 3_645 ?
O3 Cs2 O6 85.64(12) . 3_645 ?
O1 Cs2 O6 124.53(14) . 3_645 ?
O7 Cs2 O6 134.81(13) 6_556 3_645 ?
O5 Cs2 O6 40.80(8) 8_655 3_645 ?
O14 Cs2 O12 134.77(16) 2_554 . ?
O3 Cs2 O12 40.56(8) . . ?
O1 Cs2 O12 85.49(12) . . ?
O7 Cs2 O12 105.17(12) 6_556 . ?
O5 Cs2 O12 75.16(11) 8_655 . ?
O6 Cs2 O12 54.24(9) 3_645 . ?
O14 Cs2 O10 109.62(12) 2_554 6_656 ?
O3 Cs2 O10 70.30(10) . 6_656 ?
O1 Cs2 O10 49.80(8) . 6_656 ?
O7 Cs2 O10 127.70(15) 6_556 6_656 ?
O5 Cs2 O10 131.71(14) 8_655 6_656 ?
O6 Cs2 O10 97.02(11) 3_645 6_656 ?
O12 Cs2 O10 100.07(12) . 6_656 ?
O14 Cs2 P1 161.85(16) 2_554 . ?
O3 Cs2 P1 24.05(6) . . ?
O1 Cs2 P1 23.60(5) . . ?
O7 Cs2 P1 87.58(11) 6_556 . ?
O5 Cs2 P1 137.66(13) 8_655 . ?
O6 Cs2 P1 109.38(13) 3_645 . ?
O12 Cs2 P1 62.81(9) . . ?
O10 Cs2 P1 64.72(8) 6_656 . ?
O14 Cs2 B2 80.60(13) 2_554 8_655 ?
O3 Cs2 B2 93.97(13) . 8_655 ?
O1 Cs2 B2 138.62(15) . 8_655 ?
O7 Cs2 B2 112.03(12) 6_556 8_655 ?
O5 Cs2 B2 22.61(8) 8_655 8_655 ?
O6 Cs2 B2 22.95(9) 3_645 8_655 ?
O12 Cs2 B2 54.82(10) . 8_655 ?
O10 Cs2 B2 119.97(14) 6_656 8_655 ?
P1 Cs2 B2 117.40(13) . 8_655 ?
O14 Cs2 O13 45.56(9) 2_554 3_645 ?
O3 Cs2 O13 131.48(13) . 3_645 ?
O1 Cs2 O13 113.92(12) . 3_645 ?
O7 Cs2 O13 122.36(14) 6_556 3_645 ?
O5 Cs2 O13 78.17(11) 8_655 3_645 ?
O6 Cs2 O13 76.79(10) 3_645 3_645 ?
O12 Cs2 O13 128.25(14) . 3_645 ?
O10 Cs2 O13 67.58(9) 6_656 3_645 ?
P1 Cs2 O13 132.29(11) . 3_645 ?
B2 Cs2 O13 86.99(12) 8_655 3_645 ?
O14 Cs2 B1 155.20(16) 2_554 . ?
O3 Cs2 B1 21.77(8) . . ?
O1 Cs2 B1 64.62(11) . . ?
O7 Cs2 B1 96.10(12) 6_556 . ?
O5 Cs2 B1 96.35(13) 8_655 . ?
O6 Cs2 B1 74.90(12) 3_645 . ?
O12 Cs2 B1 22.05(8) . . ?
O10 Cs2 B1 90.63(12) 6_656 . ?
P1 Cs2 B1 41.32(8) . . ?
B2 Cs2 B1 76.79(12) 8_655 . ?
O13 Cs2 B1 141.53(14) 3_645 . ?
O14 Cs3 O1 152.22(16) 2_554 . ?
O14 Cs3 O10 121.4(2) 2_554 6_656 ?
O1 Cs3 O10 54.48(12) . 6_656 ?
O14 Cs3 O3 160.7(2) 2_554 . ?
O1 Cs3 O3 45.34(10) . . ?
O10 Cs3 O3 73.61(14) 6_656 . ?
O14 Cs3 O8 83.82(13) 2_554 7_565 ?
O1 Cs3 O8 68.88(12) . 7_565 ?
O10 Cs3 O8 69.98(13) 6_656 7_565 ?
O3 Cs3 O8 114.17(17) . 7_565 ?
O14 Cs3 O7 81.00(16) 2_554 6_556 ?
O1 Cs3 O7 87.15(15) . 6_556 ?
O10 Cs3 O7 135.36(17) 6_656 6_556 ?
O3 Cs3 O7 96.32(17) . 6_556 ?
O8 Cs3 O7 75.64(11) 7_565 6_556 ?
O14 Cs3 O13 48.83(12) 2_554 3_645 ?
O1 Cs3 O13 126.8(2) . 3_645 ?
O10 Cs3 O13 74.93(15) 6_656 3_645 ?
O3 Cs3 O13 137.60(19) . 3_645 ?
O8 Cs3 O13 80.01(13) 7_565 3_645 ?
O7 Cs3 O13 126.08(17) 6_556 3_645 ?
O14 Cs3 O6 84.90(15) 2_554 3_645 ?
O1 Cs3 O6 122.47(16) . 3_645 ?
O10 Cs3 O6 99.70(15) 6_656 3_645 ?
O3 Cs3 O6 80.33(11) . 3_645 ?
O8 Cs3 O6 157.3(2) 7_565 3_645 ?
O7 Cs3 O6 121.81(18) 6_556 3_645 ?
O13 Cs3 O6 77.72(13) 3_645 3_645 ?
O14 Cs3 O5 56.30(12) 2_554 8_655 ?
O1 Cs3 O5 149.46(18) . 8_655 ?
O10 Cs3 O5 133.94(17) 6_656 8_655 ?
O3 Cs3 O5 104.88(13) . 8_655 ?
O8 Cs3 O5 139.61(18) 7_565 8_655 ?
O7 Cs3 O5 90.67(16) 6_556 8_655 ?
O13 Cs3 O5 78.04(13) 3_645 8_655 ?
O6 Cs3 O5 37.72(8) 3_645 8_655 ?
O14 Cs3 O9 111.75(19) 2_554 6_656 ?
O1 Cs3 O9 82.26(15) . 6_656 ?
O10 Cs3 O9 40.26(9) 6_656 6_656 ?
O3 Cs3 O9 70.90(12) . 6_656 ?
O8 Cs3 O9 107.13(17) 7_565 6_656 ?
O7 Cs3 O9 167.0(2) 6_556 6_656 ?
O13 Cs3 O9 66.71(13) 3_645 6_656 ?
O6 Cs3 O9 59.49(9) 3_645 6_656 ?
O5 Cs3 O9 94.65(12) 8_655 6_656 ?
O14 Cs3 O2 60.01(11) 2_554 6_556 ?
O1 Cs3 O2 95.16(13) . 6_556 ?
O10 Cs3 O2 114.23(14) 6_656 6_556 ?
O3 Cs3 O2 127.96(18) . 6_556 ?
O8 Cs3 O2 44.25(8) 7_565 6_556 ?
O7 Cs3 O2 40.16(8) 6_556 6_556 ?
O13 Cs3 O2 90.85(13) 3_645 6_556 ?
O6 Cs3 O2 140.03(19) 3_645 6_556 ?
O5 Cs3 O2 102.66(16) 8_655 6_556 ?
O9 Cs3 O2 148.20(18) 6_656 6_556 ?
O14 Cs3 P1 165.9(2) 2_554 . ?
O1 Cs3 P1 23.06(6) . . ?
O10 Cs3 P1 68.02(12) 6_656 . ?
O3 Cs3 P1 24.17(6) . . ?
O8 Cs3 P1 90.66(13) 7_565 . ?
O7 Cs3 P1 85.10(14) 6_556 . ?
O13 Cs3 P1 142.8(2) 3_645 . ?
O6 Cs3 P1 104.44(13) 3_645 . ?
O5 Cs3 P1 126.41(15) 8_655 . ?
O9 Cs3 P1 82.23(13) 6_656 . ?
O2 Cs3 P1 107.37(14) 6_556 . ?
O8 Cu1 O2 88.88(12) 6_656 7_565 ?
O8 Cu1 O1 179.19(12) 6_656 . ?
O2 Cu1 O1 90.87(11) 7_565 . ?
O8 Cu1 O4 92.29(11) 6_656 6_656 ?
O2 Cu1 O4 175.32(11) 7_565 6_656 ?
O1 Cu1 O4 88.01(10) . 6_656 ?
O8 Cu1 O10 92.31(12) 6_656 6_656 ?
O2 Cu1 O10 94.88(10) 7_565 6_656 ?
O1 Cu1 O10 86.94(11) . 6_656 ?
O4 Cu1 O10 89.60(10) 6_656 6_656 ?
O8 Cu1 Cs3 137.07(13) 6_656 . ?
O2 Cu1 Cs3 80.80(10) 7_565 . ?
O1 Cu1 Cs3 42.12(11) . . ?
O4 Cu1 Cs3 101.32(10) 6_656 . ?
O10 Cu1 Cs3 47.91(11) 6_656 . ?
O8 Cu1 Cs1 135.72(10) 6_656 . ?
O2 Cu1 Cs1 85.19(8) 7_565 . ?
O1 Cu1 Cs1 43.48(8) . . ?
O4 Cu1 Cs1 97.09(8) 6_656 . ?
O10 Cu1 Cs1 44.86(8) 6_656 . ?
Cs3 Cu1 Cs1 4.85(7) . . ?
O14 Cu2 O14 180.0 . 5_656 ?
O14 Cu2 O11 87.46(12) . 5_656 ?
O14 Cu2 O11 92.54(12) 5_656 5_656 ?
O14 Cu2 O11 92.54(12) . . ?
O14 Cu2 O11 87.46(12) 5_656 . ?
O11 Cu2 O11 180.00(17) 5_656 . ?
O14 Cu2 Cs3 140.96(12) . 6_656 ?
O14 Cu2 Cs3 39.05(12) 5_656 6_656 ?
O11 Cu2 Cs3 86.92(12) 5_656 6_656 ?
O11 Cu2 Cs3 93.08(12) . 6_656 ?
O14 Cu2 Cs3 39.04(12) . 2 ?
O14 Cu2 Cs3 140.95(12) 5_656 2 ?
O11 Cu2 Cs3 93.08(12) 5_656 2 ?
O11 Cu2 Cs3 86.92(12) . 2 ?
Cs3 Cu2 Cs3 180.0 6_656 2 ?
O14 Cu2 Cs2 141.40(11) . 6_656 ?
O14 Cu2 Cs2 38.60(11) 5_656 6_656 ?
O11 Cu2 Cs2 93.01(10) 5_656 6_656 ?
O11 Cu2 Cs2 86.99(10) . 6_656 ?
Cs3 Cu2 Cs2 6.08(9) 6_656 6_656 ?
Cs3 Cu2 Cs2 173.92(9) 2 6_656 ?
O14 Cu2 Cs2 38.60(11) . 2 ?
O14 Cu2 Cs2 141.40(11) 5_656 2 ?
O11 Cu2 Cs2 86.99(10) 5_656 2 ?
O11 Cu2 Cs2 93.01(10) . 2 ?
Cs3 Cu2 Cs2 173.92(9) 6_656 2 ?
Cs3 Cu2 Cs2 6.08(9) 2 2 ?
Cs2 Cu2 Cs2 180.0 6_656 2 ?
O1 P1 O6 112.11(15) . . ?
O1 P1 O5 108.94(15) . . ?
O6 P1 O5 107.70(15) . . ?
O1 P1 O3 110.22(15) . . ?
O6 P1 O3 110.87(15) . . ?
O5 P1 O3 106.80(15) . . ?
O1 P1 Cs2 61.82(12) . . ?
O6 P1 Cs2 157.68(12) . . ?
O5 P1 Cs2 94.36(12) . . ?
O3 P1 Cs2 57.55(12) . . ?
O1 P1 Cs3 55.11(13) . . ?
O6 P1 Cs3 153.62(14) . . ?
O5 P1 Cs3 98.59(14) . . ?
O3 P1 Cs3 61.85(12) . . ?
Cs2 P1 Cs3 7.07(10) . . ?
O1 P1 Cs1 58.82(11) . . ?
O6 P1 Cs1 150.38(11) . . ?
O5 P1 Cs1 101.81(11) . . ?
O3 P1 Cs1 56.45(10) . . ?
Cs2 P1 Cs1 7.50(6) . . ?
Cs3 P1 Cs1 5.77(7) . . ?
O10 P2 O11 114.65(16) . . ?
O10 P2 O12 110.65(16) . . ?
O11 P2 O12 110.30(18) . . ?
O10 P2 O9 106.03(16) . . ?
O11 P2 O9 109.08(16) . . ?
O12 P2 O9 105.65(17) . . ?
O10 P2 Cs1 48.92(11) . 6_556 ?
O11 P2 Cs1 131.31(13) . 6_556 ?
O12 P2 Cs1 118.38(13) . 6_556 ?
O9 P2 Cs1 57.22(11) . 6_556 ?
O10 P2 Cs3 44.15(13) . 6_556 ?
O11 P2 Cs3 130.41(15) . 6_556 ?
O12 P2 Cs3 119.14(15) . 6_556 ?
O9 P2 Cs3 61.94(12) . 6_556 ?
Cs1 P2 Cs3 4.81(7) 6_556 6_556 ?
O8 P3 O2 112.12(17) . . ?
O8 P3 O7 112.20(16) . . ?
O2 P3 O7 108.97(16) . . ?
O8 P3 O13 109.87(18) . . ?
O2 P3 O13 109.84(16) . . ?
O7 P3 O13 103.49(17) . . ?
O8 P3 Cs3 51.15(13) . 7_566 ?
O2 P3 Cs3 90.17(13) . 7_566 ?
O7 P3 Cs3 159.42(14) . 7_566 ?
O13 P3 Cs3 75.83(14) . 7_566 ?
O8 P3 Cs2 147.51(13) . 6_656 ?
O2 P3 Cs2 65.73(12) . 6_656 ?
O7 P3 Cs2 47.35(12) . 6_656 ?
O13 P3 Cs2 100.54(14) . 6_656 ?
Cs3 P3 Cs2 153.20(10) 7_566 6_656 ?
O8 P3 Cs3 151.62(15) . 6_656 ?
O2 P3 Cs3 61.07(13) . 6_656 ?
O7 P3 Cs3 53.44(13) . 6_656 ?
O13 P3 Cs3 97.92(15) . 6_656 ?
Cs3 P3 Cs3 147.05(11) 7_566 6_656 ?
Cs2 P3 Cs3 6.30(8) 6_656 6_656 ?
P1 O1 Cu1 125.38(16) . . ?
P1 O1 Cs3 101.83(15) . . ?
Cu1 O1 Cs3 112.71(15) . . ?
P1 O1 Cs1 98.05(12) . . ?
Cu1 O1 Cs1 111.71(10) . . ?
Cs3 O1 Cs1 6.43(9) . . ?
P1 O1 Cs2 94.58(14) . . ?
Cu1 O1 Cs2 119.75(12) . . ?
Cs3 O1 Cs2 7.70(12) . . ?
Cs1 O1 Cs2 8.59(7) . . ?
P3 O2 Cu1 127.97(17) . 7_566 ?
P3 O2 Cs3 98.11(15) . 6_656 ?
Cu1 O2 Cs3 104.24(14) 7_566 6_656 ?
B1 O3 P1 124.9(2) . . ?
B1 O3 Cs2 105.6(2) . . ?
P1 O3 Cs2 98.41(14) . . ?
B1 O3 Cs1 111.1(2) . . ?
P1 O3 Cs1 99.92(11) . . ?
Cs2 O3 Cs1 8.86(7) . . ?
B1 O3 Cs3 113.4(2) . . ?
P1 O3 Cs3 93.98(13) . . ?
Cs2 O3 Cs3 7.83(11) . . ?
Cs1 O3 Cs3 6.38(9) . . ?
B1 O4 B2 126.4(3) . . ?
B1 O4 Cu1 116.6(2) . 6_556 ?
B2 O4 Cu1 113.4(2) . 6_556 ?
B2 O5 P1 126.1(2) . . ?
B2 O5 Cs2 95.7(2) . 8_665 ?
P1 O5 Cs2 137.52(15) . 8_665 ?
B2 O5 Cs1 93.1(2) . 8_665 ?
P1 O5 Cs1 140.72(13) . 8_665 ?
Cs2 O5 Cs1 8.05(7) 8_665 8_665 ?
B2 O5 Cs3 97.9(2) . 8_665 ?
P1 O5 Cs3 135.91(15) . 8_665 ?
Cs2 O5 Cs3 5.66(11) 8_665 8_665 ?
Cs1 O5 Cs3 5.30(10) 8_665 8_665 ?
B2 O6 P1 127.9(2) 6_656 . ?
B2 O6 Cs1 101.7(2) 6_656 3_655 ?
P1 O6 Cs1 130.30(14) . 3_655 ?
B2 O6 Cs2 94.0(2) 6_656 3_655 ?
P1 O6 Cs2 138.12(15) . 3_655 ?
Cs1 O6 Cs2 8.20(6) 3_655 3_655 ?
B2 O6 Cs3 99.6(2) 6_656 3_655 ?
P1 O6 Cs3 132.37(17) . 3_655 ?
Cs1 O6 Cs3 2.28(12) 3_655 3_655 ?
Cs2 O6 Cs3 6.63(11) 3_655 3_655 ?
B1 O7 P3 128.1(3) . . ?
B1 O7 Cs2 108.3(2) . 6_656 ?
P3 O7 Cs2 112.78(15) . 6_656 ?
B1 O7 Cs3 115.3(2) . 6_656 ?
P3 O7 Cs3 105.81(15) . 6_656 ?
Cs2 O7 Cs3 7.24(9) 6_656 6_656 ?
B1 O7 Cs1 111.5(2) . 6_656 ?
P3 O7 Cs1 109.54(13) . 6_656 ?
Cs2 O7 Cs1 3.35(8) 6_656 6_656 ?
Cs3 O7 Cs1 3.89(9) 6_656 6_656 ?
P3 O8 Cu1 132.26(16) . 6_556 ?
P3 O8 Cs3 108.98(17) . 7_566 ?
Cu1 O8 Cs3 116.06(15) 6_556 7_566 ?
P3 O8 Cs1 106.29(13) . 7_566 ?
Cu1 O8 Cs1 118.15(11) 6_556 7_566 ?
Cs3 O8 Cs1 3.14(12) 7_566 7_566 ?
B2 O9 P2 133.5(3) 8_655 . ?
B2 O9 Cs1 125.6(2) 8_655 6_556 ?
P2 O9 Cs1 100.47(12) . 6_556 ?
B2 O9 Cs3 129.4(2) 8_655 6_556 ?
P2 O9 Cs3 96.43(14) . 6_556 ?
Cs1 O9 Cs3 4.17(9) 6_556 6_556 ?
P2 O10 Cu1 123.87(16) . 6_556 ?
P2 O10 Cs1 110.57(14) . 6_556 ?
Cu1 O10 Cs1 105.46(10) 6_556 6_556 ?
P2 O10 Cs3 117.20(16) . 6_556 ?
Cu1 O10 Cs3 101.14(14) 6_556 6_556 ?
Cs1 O10 Cs3 6.67(8) 6_556 6_556 ?
P2 O10 Cs2 114.23(15) . 6_556 ?
Cu1 O10 Cs2 100.77(11) 6_556 6_556 ?
Cs1 O10 Cs2 4.71(8) 6_556 6_556 ?
Cs3 O10 Cs2 4.69(10) 6_556 6_556 ?
P2 O11 Cu2 142.76(19) . . ?
B1 O12 P2 136.4(3) . . ?
B1 O12 Cs2 94.7(2) . . ?
P2 O12 Cs2 115.67(17) . . ?
B1 O12 Cs1 95.8(2) . . ?
P2 O12 Cs1 118.58(16) . . ?
Cs2 O12 Cs1 7.88(7) . . ?
B1 O12 Cs3 92.7(2) . . ?
P2 O12 Cs3 119.69(18) . . ?
Cs2 O12 Cs3 4.88(11) . . ?
Cs1 O12 Cs3 4.59(10) . . ?
P3 O13 Cs1 129.88(14) . 3_655 ?
P3 O13 Cs3 135.98(16) . 3_655 ?
Cs1 O13 Cs3 6.16(8) 3_655 3_655 ?
P3 O13 Cs2 133.39(15) . 3_655 ?
Cs1 O13 Cs2 5.74(7) 3_655 3_655 ?
Cs3 O13 Cs2 5.79(10) 3_655 3_655 ?
P3 O13 H3 104(4) . . ?
Cs1 O13 H3 125(4) 3_655 . ?
Cs3 O13 H3 119(4) 3_655 . ?
Cs2 O13 H3 122(4) 3_655 . ?
Cu2 O14 Cs3 117.05(16) . 2 ?
Cu2 O14 Cs2 118.12(16) . 2 ?
Cs3 O14 Cs2 8.65(12) 2 2 ?
Cu2 O14 Cs1 123.87(14) . 2 ?
Cs3 O14 Cs1 6.92(10) 2 2 ?
Cs2 O14 Cs1 9.13(7) 2 2 ?
Cu2 O14 H1 110(5) . . ?
Cs3 O14 H1 87(5) 2 . ?
Cs2 O14 H1 94(5) 2 . ?
Cs1 O14 H1 85(5) 2 . ?
Cu2 O14 H2 102(5) . . ?
Cs3 O14 H2 117(5) 2 . ?
Cs2 O14 H2 109(5) 2 . ?
Cs1 O14 H2 112(5) 2 . ?
H1 O14 H2 125(7) . . ?
O4 B1 O12 111.7(3) . . ?
O4 B1 O7 112.6(3) . . ?
O12 B1 O7 110.9(3) . . ?
O4 B1 O3 111.8(3) . . ?
O12 B1 O3 104.0(3) . . ?
O7 B1 O3 105.3(3) . . ?
O4 B1 Cs2 96.6(2) . . ?
O12 B1 Cs2 63.3(2) . . ?
O7 B1 Cs2 149.4(3) . . ?
O3 B1 Cs2 52.60(18) . . ?
O4 B2 O9 111.4(3) . 8_665 ?
O4 B2 O5 113.7(3) . . ?
O9 B2 O5 106.0(3) 8_665 . ?
O4 B2 O6 110.0(3) . 6_556 ?
O9 B2 O6 109.7(3) 8_665 6_556 ?
O5 B2 O6 105.8(3) . 6_556 ?
O4 B2 Cs2 167.8(3) . 8_665 ?
O9 B2 Cs2 80.7(2) 8_665 8_665 ?
O5 B2 Cs2 61.72(19) . 8_665 ?
O6 B2 Cs2 63.06(18) 6_556 8_665 ?
O4 B2 Cs1 161.5(3) . 8_665 ?
O9 B2 Cs1 86.1(2) 8_665 8_665 ?
O5 B2 Cs1 64.49(18) . 8_665 ?
O6 B2 Cs1 56.08(17) 6_556 8_665 ?
Cs2 B2 Cs1 7.37(6) 8_665 8_665 ?
 
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 
O14 H1 O13  0.916(10) 1.90(4) 2.745(4) 153(8) 4_456
O14 H2 O1  0.919(10) 1.768(17) 2.678(4) 170(8) 7_566
O13 H3 O10  0.917(10) 1.573(13) 2.486(4) 173(6) 4_556
 
_refine_diff_density_max    1.000
_refine_diff_density_min   -0.894
_refine_diff_density_rms    0.181



