 
data_ga_200721ca_a 
  
_audit_creation_method            'SHELXL-2016/6' 
_shelx_SHELXL_version_number      '2016/6' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Cs4 Mn Mo7 O32.25' 
_chemical_formula_weight          1774.16 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'Cs'  'Cs'  -0.1739   6.3004 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Mn'  'Mn'  -0.0162   2.2332 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Mo'  'Mo'  -0.2130   2.1496 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0389   0.0241 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_space_group_crystal_system       orthorhombic 
_space_group_IT_number            62 
_space_group_name_H-M_alt         'P n m a' 
_space_group_name_Hall            '-P 2ac 2n' 
  
_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' 
 'x+1/2, -y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, y, -z-1/2' 
 'x, -y-1/2, z' 
 '-x-1/2, y-1/2, z-1/2' 
  
_cell_length_a                    23.5716(17) 
_cell_length_b                    10.7966(8) 
_cell_length_c                    12.5938(9) 
_cell_angle_alpha                 90 
_cell_angle_beta                  90 
_cell_angle_gamma                 90 
_cell_volume                      3205.0(4) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     9895 
_cell_measurement_theta_min       4.47 
_cell_measurement_theta_max       55.10 
  
_exptl_crystal_description        prism 
_exptl_crystal_colour             yellow 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     3.677 
_exptl_crystal_F_000              3188 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.150 
_exptl_crystal_size_mid           0.080 
_exptl_crystal_size_min           0.060 
_exptl_absorpt_coefficient_mu     41.586 
_shelx_estimated_absorpt_T_min    0.062 
_shelx_estimated_absorpt_T_max    0.189 
_exptl_absorpt_correction_type    'multi-scan' 
_exptl_absorpt_correction_T_min   0.046
_exptl_absorpt_correction_T_max   0.082 
_exptl_absorpt_process_details    SADABS 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      1.34138 
_diffrn_radiation_type            GaK\a 
_diffrn_source                    ? 
_diffrn_measurement_device_type   'Bruker APEX-II CCD' 
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             38979 
_diffrn_reflns_av_unetI/netI      0.0364 
_diffrn_reflns_av_R_equivalents   0.0878 
_diffrn_reflns_limit_h_min        -28 
_diffrn_reflns_limit_h_max        27 
_diffrn_reflns_limit_k_min        -13 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        -15 
_diffrn_reflns_limit_l_max        15 
_diffrn_reflns_theta_min          3.262 
_diffrn_reflns_theta_max          55.163 
_diffrn_reflns_theta_full         53.594 
_diffrn_measured_fraction_theta_max   0.994 
_diffrn_measured_fraction_theta_full  1.000 
_diffrn_reflns_Laue_measured_fraction_max    0.994 
_diffrn_reflns_Laue_measured_fraction_full   1.000 
_diffrn_reflns_point_group_measured_fraction_max   0.994 
_diffrn_reflns_point_group_measured_fraction_full  1.000 
_reflns_number_total              3235 
_reflns_number_gt                 3088 
_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        'Bruker APEX2' 
_computing_cell_refinement        'Bruker SAINT' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXT 2014/5 (Sheldrick, 2014)' 
_computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
_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)+(0.0833P)²+188.0969P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      ? 
_atom_sites_solution_secondary    ? 
_atom_sites_solution_hydrogens    . 
_refine_ls_hydrogen_treatment     undef 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        . 
_refine_ls_number_reflns          3235 
_refine_ls_number_parameters      214 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0657 
_refine_ls_R_factor_gt            0.0619 
_refine_ls_wR_factor_ref          0.1765 
_refine_ls_wR_factor_gt           0.1673 
_refine_ls_goodness_of_fit_ref    1.081 
_refine_ls_restrained_S_all       1.081 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 

# start Validation Reply Form
_vrf_DIFMN02_ga_200721ca_a
;
PROBLEM: Check Calcd Resid. Dens. 1.11A From Cs2 6.09 eA-3
RESPONSE: This is due to the presence of Cs atoms in the structure with strong absorption, resulting in a Fourier truncation error during the refinement process.
;
_vrf_PLAT972_ga_200721ca_a
;
PROBLEM: Check Calcd Resid. Dens. 0.77A From Cs2 -4.82 eA-3
RESPONSE: This is due to the presence of Cs atoms in the structure with strong absorption, resulting in a Fourier truncation error during the refinement process.
;
_vrf_PLAT975_ga_200721ca_a
;
PROBLEM: Check Calcd Resid. Dens. 0.79A From O21 2.73 eA-3
RESPONSE: These oxygen atoms are not oxygen on the structural framework, but water molecules that coordinate with Cs. The residual peak is caused by the migration of water molecules that are more easily mobile in the structure.
;
_vrf_PLAT097_ga_200721ca_a
;
PROBLEM: Large Reported Max. (Positive) Residual Density 5.71 eA-3
RESPONSE: This is due to the presence of Cs atoms in the structure with strong absorption, resulting in a Fourier truncation error during the refinement process.
;
_vrf_PLAT306_ga_200721ca_a
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O19 Check
RESPONSE: The oxygen atom is water molecules, they are easily mobile in the structure, making it impossible to obtain a stable model for adding hydrogen atoms in structural refinement.
;
_vrf_PLAT973_ga_200721ca_a
;
PROBLEM: Check Calcd Positive Resid. Density on Mo1 1.65 eA-3
RESPONSE: This is due to the presence of Mo atoms in the structure with strong absorption, resulting in a Fourier truncation error during the refinement process.
;
# end Validation Reply Form

  
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 0.57627(7) 0.250000 0.72929(12) 0.0413(4) Uani 1 2 d S T P . . 
Cs2 Cs 0.61580(5) -0.03524(13) 0.01070(13) 0.0593(5) Uani 1 1 d . . . . . 
Cs3 Cs 0.64481(6) 0.750000 0.64536(10) 0.0315(4) Uani 1 2 d S T P . . 
Mn1 Mn 0.58569(13) 0.750000 0.3446(2) 0.0160(6) Uani 1 2 d S T P . . 
Mo1 Mo 0.63230(6) 0.250000 0.22629(10) 0.0097(3) Uani 1 2 d S T P . . 
Mo2 Mo 0.62860(4) 0.44422(9) 0.44242(8) 0.0133(3) Uani 1 1 d . . . . . 
Mo3 Mo 0.52203(4) 0.44807(9) 0.27772(8) 0.0143(3) Uani 1 1 d . . . . . 
Mo4 Mo 0.73053(6) 0.250000 0.41630(12) 0.0146(3) Uani 1 2 d S T P . . 
Mo5 Mo 0.50971(6) 0.250000 0.09308(11) 0.0140(3) Uani 1 2 d S T P . . 
O1 O 0.6437(5) 0.250000 0.4081(9) 0.0112(17) Uani 1 2 d S T P . . 
O2 O 0.5349(5) 0.250000 0.2497(9) 0.0112(17) Uani 1 2 d S T P . . 
O3 O 0.7079(4) 0.4267(9) 0.4030(7) 0.0169(19) Uani 1 1 d . . . . . 
O4 O 0.6163(4) 0.0876(9) 0.2649(7) 0.0148(18) Uani 1 1 d . . . . . 
O5 O 0.5498(4) 0.4115(8) 0.4214(7) 0.0162(18) Uani 1 1 d . . . . . 
O6 O 0.6130(6) 0.250000 0.0934(10) 0.018(3) Uani 1 2 d S T P . . 
O17 O 0.5227(6) 0.750000 0.4738(11) 0.023(3) Uani 1 2 d S T P . . 
O7 O 0.5217(4) 0.4254(9) 0.1296(8) 0.0178(19) Uani 1 1 d . . . . . 
O8 O 0.7054(5) 0.250000 0.2307(10) 0.017(3) Uani 1 2 d S T P . . 
O9 O 0.6287(4) 0.6060(9) 0.4258(8) 0.022(2) Uani 1 1 d . . . . . 
O10 O 0.6342(4) 0.4229(10) 0.5744(7) 0.023(2) Uani 1 1 d . . . . . 
O18 O 0.6497(7) 0.750000 0.2177(13) 0.034(4) Uani 1 2 d S T P . . 
O11 O 0.5356(4) 0.6067(9) 0.2763(7) 0.022(2) Uani 1 1 d . . . . . 
O12 O 0.7414(7) 0.250000 0.5478(11) 0.025(3) Uani 1 2 d S T P . . 
O13 O 0.8020(4) 0.3189(10) 0.3629(9) 0.030(2) Uani 1 1 d . . . . . 
O14 O 0.4521(4) 0.4334(11) 0.3041(9) 0.029(2) Uani 1 1 d . . . . . 
O15 O 0.4386(6) 0.250000 0.1077(12) 0.023(3) Uani 1 2 d S T P . . 
O16 O 0.5188(5) 0.1836(11) -0.0476(9) 0.035(3) Uani 1 1 d . . . . . 
O19 O 0.7598(6) 0.6056(19) 0.5276(13) 0.070(5) Uani 1 1 d . . . . . 
O20 O 0.7325(5) -0.0513(11) 0.2090(9) 0.035(3) Uiso 1 1 d . . . . . 
O21 O 0.694(4) 0.250000 0.814(7) 0.06(2) Uiso 0.25 2 d S . 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 
Cs1 O21 2.97(9) . ? 
Cs1 O10 3.025(10) 7_565 ? 
Cs1 O10 3.025(10) . ? 
Cs1 O11 3.058(10) 3_646 ? 
Cs1 O11 3.058(10) 5_666 ? 
Cs1 O16 3.201(12) 7_566 ? 
Cs1 O16 3.201(12) 1_556 ? 
Cs1 O17 3.461(15) 5_666 ? 
Cs1 O14 3.509(11) 3_646 ? 
Cs1 O14 3.509(11) 5_666 ? 
Cs1 Mn1 3.929(3) 5_666 ? 
Cs1 Mo3 4.0005(14) 3_646 ? 
Cs2 O7 2.927(9) 7_565 ? 
Cs2 O15 3.040(9) 5_655 ? 
Cs2 O13 3.115(11) 8_755 ? 
Cs2 O6 3.252(4) . ? 
Cs2 O19 3.311(17) 8_755 ? 
Cs2 O16 3.370(12) . ? 
Cs2 O4 3.465(9) . ? 
Cs2 O18 3.579(13) 1_545 ? 
Cs2 O16 3.584(13) 5_655 ? 
Cs2 O7 3.717(9) 3_645 ? 
Cs2 O20 3.720(12) . ? 
Cs2 Mo5 3.9796(17) 5_655 ? 
Cs3 O14 3.089(11) 5_666 ? 
Cs3 O14 3.089(11) 3_656 ? 
Cs3 O13 3.103(11) 8_766 ? 
Cs3 O13 3.103(11) 2_665 ? 
Cs3 O9 3.195(10) 7_575 ? 
Cs3 O9 3.195(10) . ? 
Cs3 O19 3.461(16) 7_575 ? 
Cs3 O19 3.461(16) . ? 
Cs3 O17 3.600(15) . ? 
Cs3 O10 3.651(11) 7_575 ? 
Cs3 O10 3.651(11) . ? 
Cs3 O15 3.680(15) 5_666 ? 
Mn1 O9 2.118(10) . ? 
Mn1 O9 2.118(10) 7_575 ? 
Mn1 O11 2.128(10) . ? 
Mn1 O11 2.128(10) 7_575 ? 
Mn1 O18 2.199(16) . ? 
Mn1 O17 2.203(14) . ? 
Mo1 O8 1.725(13) . ? 
Mo1 O6 1.734(13) . ? 
Mo1 O4 1.858(9) . ? 
Mo1 O4 1.858(9) 7_565 ? 
Mo1 O1 2.305(12) . ? 
Mo1 O2 2.314(12) . ? 
Mo2 O10 1.683(9) . ? 
Mo2 O9 1.760(10) . ? 
Mo2 O5 1.909(9) . ? 
Mo2 O3 1.943(9) . ? 
Mo2 O1 2.170(3) . ? 
Mo2 O4 2.281(8) 7_565 ? 
Mo2 Mo4 3.2059(15) . ? 
Mo3 O14 1.690(10) . ? 
Mo3 O11 1.742(10) . ? 
Mo3 O7 1.882(10) . ? 
Mo3 O5 1.964(9) . ? 
Mo3 O2 2.189(3) . ? 
Mo3 O4 2.260(9) 7_565 ? 
Mo3 Mo5 3.1725(14) . ? 
Mo4 O12 1.676(14) . ? 
Mo4 O13 1.960(11) . ? 
Mo4 O13 1.960(11) 7_565 ? 
Mo4 O3 1.988(10) . ? 
Mo4 O3 1.988(10) 7_565 ? 
Mo4 O1 2.050(12) . ? 
Mo4 O8 2.411(12) . ? 
Mo5 O15 1.685(14) . ? 
Mo5 O16 1.923(11) . ? 
Mo5 O16 1.923(11) 7_565 ? 
Mo5 O7 1.969(9) . ? 
Mo5 O7 1.969(9) 7_565 ? 
Mo5 O2 2.060(12) . ? 
Mo5 O6 2.434(13) . ? 
O13 O13 1.49(2) 7_565 ? 
O16 O16 1.43(2) 7_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 
O21 Cs1 O10 79.2(14) . 7_565 ? 
O21 Cs1 O10 79.2(14) . . ? 
O10 Cs1 O10 76.2(4) 7_565 . ? 
O21 Cs1 O11 144.3(9) . 3_646 ? 
O10 Cs1 O11 93.5(3) 7_565 3_646 ? 
O10 Cs1 O11 133.3(3) . 3_646 ? 
O21 Cs1 O11 144.3(9) . 5_666 ? 
O10 Cs1 O11 133.3(3) 7_565 5_666 ? 
O10 Cs1 O11 93.5(3) . 5_666 ? 
O11 Cs1 O11 60.8(4) 3_646 5_666 ? 
O21 Cs1 O16 94.5(18) . 7_566 ? 
O10 Cs1 O16 153.5(3) 7_565 7_566 ? 
O10 Cs1 O16 128.2(3) . 7_566 ? 
O11 Cs1 O16 76.6(3) 3_646 7_566 ? 
O11 Cs1 O16 62.7(3) 5_666 7_566 ? 
O21 Cs1 O16 94.5(18) . 1_556 ? 
O10 Cs1 O16 128.2(3) 7_565 1_556 ? 
O10 Cs1 O16 153.5(3) . 1_556 ? 
O11 Cs1 O16 62.7(3) 3_646 1_556 ? 
O11 Cs1 O16 76.6(3) 5_666 1_556 ? 
O16 Cs1 O16 25.9(4) 7_566 1_556 ? 
O21 Cs1 O17 153.5(18) . 5_666 ? 
O10 Cs1 O17 80.1(3) 7_565 5_666 ? 
O10 Cs1 O17 80.1(3) . 5_666 ? 
O11 Cs1 O17 53.3(2) 3_646 5_666 ? 
O11 Cs1 O17 53.3(2) 5_666 5_666 ? 
O16 Cs1 O17 111.3(3) 7_566 5_666 ? 
O16 Cs1 O17 111.3(3) 1_556 5_666 ? 
O21 Cs1 O14 102.76(19) . 3_646 ? 
O10 Cs1 O14 53.7(3) 7_565 3_646 ? 
O10 Cs1 O14 127.6(3) . 3_646 ? 
O11 Cs1 O14 48.7(3) 3_646 3_646 ? 
O11 Cs1 O14 109.0(3) 5_666 3_646 ? 
O16 Cs1 O14 104.0(3) 7_566 3_646 ? 
O16 Cs1 O14 78.8(3) 1_556 3_646 ? 
O17 Cs1 O14 77.47(18) 5_666 3_646 ? 
O21 Cs1 O14 102.8(2) . 5_666 ? 
O10 Cs1 O14 127.6(3) 7_565 5_666 ? 
O10 Cs1 O14 53.7(3) . 5_666 ? 
O11 Cs1 O14 109.0(3) 3_646 5_666 ? 
O11 Cs1 O14 48.7(3) 5_666 5_666 ? 
O16 Cs1 O14 78.8(3) 7_566 5_666 ? 
O16 Cs1 O14 104.0(3) 1_556 5_666 ? 
O17 Cs1 O14 77.47(18) 5_666 5_666 ? 
O14 Cs1 O14 154.0(4) 3_646 5_666 ? 
O21 Cs1 Mn1 172.5(18) . 5_666 ? 
O10 Cs1 Mn1 106.6(2) 7_565 5_666 ? 
O10 Cs1 Mn1 106.6(2) . 5_666 ? 
O11 Cs1 Mn1 32.53(18) 3_646 5_666 ? 
O11 Cs1 Mn1 32.53(18) 5_666 5_666 ? 
O16 Cs1 Mn1 78.3(2) 7_566 5_666 ? 
O16 Cs1 Mn1 78.3(2) 1_556 5_666 ? 
O17 Cs1 Mn1 33.9(2) 5_666 5_666 ? 
O14 Cs1 Mn1 77.68(17) 3_646 5_666 ? 
O14 Cs1 Mn1 77.68(17) 5_666 5_666 ? 
O21 Cs1 Mo3 123.2(4) . 3_646 ? 
O10 Cs1 Mo3 75.2(2) 7_565 3_646 ? 
O10 Cs1 Mo3 138.6(2) . 3_646 ? 
O11 Cs1 Mo3 24.18(19) 3_646 3_646 ? 
O11 Cs1 Mo3 84.97(19) 5_666 3_646 ? 
O16 Cs1 Mo3 87.5(2) 7_566 3_646 ? 
O16 Cs1 Mo3 65.9(2) 1_556 3_646 ? 
O17 Cs1 Mo3 66.01(10) 5_666 3_646 ? 
O14 Cs1 Mo3 24.92(17) 3_646 3_646 ? 
O14 Cs1 Mo3 132.92(18) 5_666 3_646 ? 
Mn1 Cs1 Mo3 55.39(3) 5_666 3_646 ? 
O7 Cs2 O15 103.9(3) 7_565 5_655 ? 
O7 Cs2 O13 169.1(3) 7_565 8_755 ? 
O15 Cs2 O13 65.4(3) 5_655 8_755 ? 
O7 Cs2 O6 55.7(3) 7_565 . ? 
O15 Cs2 O6 150.5(3) 5_655 . ? 
O13 Cs2 O6 133.1(3) 8_755 . ? 
O7 Cs2 O19 116.9(3) 7_565 8_755 ? 
O15 Cs2 O19 139.1(4) 5_655 8_755 ? 
O13 Cs2 O19 73.7(3) 8_755 8_755 ? 
O6 Cs2 O19 64.1(4) . 8_755 ? 
O7 Cs2 O16 46.6(3) 7_565 . ? 
O15 Cs2 O16 98.1(3) 5_655 . ? 
O13 Cs2 O16 130.3(3) 8_755 . ? 
O6 Cs2 O16 52.5(3) . . ? 
O19 Cs2 O16 107.1(4) 8_755 . ? 
O7 Cs2 O4 51.3(2) 7_565 . ? 
O15 Cs2 O4 138.3(3) 5_655 . ? 
O13 Cs2 O4 138.1(2) 8_755 . ? 
O6 Cs2 O4 48.8(3) . . ? 
O19 Cs2 O4 76.2(3) 8_755 . ? 
O16 Cs2 O4 86.3(2) . . ? 
O7 Cs2 O18 93.4(3) 7_565 1_545 ? 
O15 Cs2 O18 87.6(3) 5_655 1_545 ? 
O13 Cs2 O18 88.2(3) 8_755 1_545 ? 
O6 Cs2 O18 112.6(3) . 1_545 ? 
O19 Cs2 O18 93.0(4) 8_755 1_545 ? 
O16 Cs2 O18 139.9(3) . 1_545 ? 
O4 Cs2 O18 64.8(2) . 1_545 ? 
O7 Cs2 O16 56.2(3) 7_565 5_655 ? 
O15 Cs2 O16 49.4(3) 5_655 5_655 ? 
O13 Cs2 O16 113.7(3) 8_755 5_655 ? 
O6 Cs2 O16 111.3(3) . 5_655 ? 
O19 Cs2 O16 168.9(3) 8_755 5_655 ? 
O16 Cs2 O16 75.0(3) . 5_655 ? 
O4 Cs2 O16 93.1(2) . 5_655 ? 
O18 Cs2 O16 79.3(3) 1_545 5_655 ? 
O7 Cs2 O7 68.2(3) 7_565 3_645 ? 
O15 Cs2 O7 46.5(3) 5_655 3_645 ? 
O13 Cs2 O7 101.6(2) 8_755 3_645 ? 
O6 Cs2 O7 104.0(3) . 3_645 ? 
O19 Cs2 O7 148.9(4) 8_755 3_645 ? 
O16 Cs2 O7 52.0(2) . 3_645 ? 
O4 Cs2 O7 119.1(2) . 3_645 ? 
O18 Cs2 O7 117.8(3) 1_545 3_645 ? 
O16 Cs2 O7 40.4(2) 5_655 3_645 ? 
O7 Cs2 O20 103.6(3) 7_565 . ? 
O15 Cs2 O20 127.3(3) 5_655 . ? 
O13 Cs2 O20 85.3(3) 8_755 . ? 
O6 Cs2 O20 81.0(3) . . ? 
O19 Cs2 O20 47.4(4) 8_755 . ? 
O16 Cs2 O20 132.9(3) . . ? 
O4 Cs2 O20 52.8(2) . . ? 
O18 Cs2 O20 46.8(3) 1_545 . ? 
O16 Cs2 O20 123.1(3) 5_655 . ? 
O7 Cs2 O20 163.5(2) 3_645 . ? 
O7 Cs2 Mo5 80.85(18) 7_565 5_655 ? 
O15 Cs2 Mo5 23.2(3) 5_655 5_655 ? 
O13 Cs2 Mo5 88.4(2) 8_755 5_655 ? 
O6 Cs2 Mo5 129.9(2) . 5_655 ? 
O19 Cs2 Mo5 161.3(3) 8_755 5_655 ? 
O16 Cs2 Mo5 80.4(2) . 5_655 ? 
O4 Cs2 Mo5 121.92(16) . 5_655 ? 
O18 Cs2 Mo5 91.6(2) 1_545 5_655 ? 
O16 Cs2 Mo5 28.86(18) 5_655 5_655 ? 
O7 Cs2 Mo5 29.39(14) 3_645 5_655 ? 
O20 Cs2 Mo5 138.00(19) . 5_655 ? 
O14 Cs3 O14 79.7(4) 5_666 3_656 ? 
O14 Cs3 O13 105.7(3) 5_666 8_766 ? 
O14 Cs3 O13 87.9(3) 3_656 8_766 ? 
O14 Cs3 O13 87.9(3) 5_666 2_665 ? 
O14 Cs3 O13 105.7(3) 3_656 2_665 ? 
O13 Cs3 O13 27.7(4) 8_766 2_665 ? 
O14 Cs3 O9 113.7(3) 5_666 7_575 ? 
O14 Cs3 O9 77.2(3) 3_656 7_575 ? 
O13 Cs3 O9 134.1(3) 8_766 7_575 ? 
O13 Cs3 O9 158.2(3) 2_665 7_575 ? 
O14 Cs3 O9 77.2(3) 5_666 . ? 
O14 Cs3 O9 113.7(3) 3_656 . ? 
O13 Cs3 O9 158.2(3) 8_766 . ? 
O13 Cs3 O9 134.1(3) 2_665 . ? 
O9 Cs3 O9 58.2(4) 7_575 . ? 
O14 Cs3 O19 163.0(4) 5_666 7_575 ? 
O14 Cs3 O19 112.2(4) 3_656 7_575 ? 
O13 Cs3 O19 87.4(4) 8_766 7_575 ? 
O13 Cs3 O19 99.8(3) 2_665 7_575 ? 
O9 Cs3 O19 60.2(3) 7_575 7_575 ? 
O9 Cs3 O19 86.6(4) . 7_575 ? 
O14 Cs3 O19 112.2(4) 5_666 . ? 
O14 Cs3 O19 163.0(4) 3_656 . ? 
O13 Cs3 O19 99.8(3) 8_766 . ? 
O13 Cs3 O19 87.4(4) 2_665 . ? 
O9 Cs3 O19 86.6(4) 7_575 . ? 
O9 Cs3 O19 60.2(3) . . ? 
O19 Cs3 O19 53.6(7) 7_575 . ? 
O14 Cs3 O17 62.1(3) 5_666 . ? 
O14 Cs3 O17 62.1(3) 3_656 . ? 
O13 Cs3 O17 148.6(3) 8_766 . ? 
O13 Cs3 O17 148.6(3) 2_665 . ? 
O9 Cs3 O17 52.1(2) 7_575 . ? 
O9 Cs3 O17 52.1(2) . . ? 
O19 Cs3 O17 111.6(3) 7_575 . ? 
O19 Cs3 O17 111.6(3) . . ? 
O14 Cs3 O10 128.3(3) 5_666 7_575 ? 
O14 Cs3 O10 51.7(3) 3_656 7_575 ? 
O13 Cs3 O10 90.7(3) 8_766 7_575 ? 
O13 Cs3 O10 118.4(3) 2_665 7_575 ? 
O9 Cs3 O10 46.3(2) 7_575 7_575 ? 
O9 Cs3 O10 104.5(2) . 7_575 ? 
O19 Cs3 O10 60.9(3) 7_575 7_575 ? 
O19 Cs3 O10 112.6(4) . 7_575 ? 
O17 Cs3 O10 78.35(17) . 7_575 ? 
O14 Cs3 O10 51.7(3) 5_666 . ? 
O14 Cs3 O10 128.3(3) 3_656 . ? 
O13 Cs3 O10 118.4(3) 8_766 . ? 
O13 Cs3 O10 90.7(3) 2_665 . ? 
O9 Cs3 O10 104.5(2) 7_575 . ? 
O9 Cs3 O10 46.3(2) . . ? 
O19 Cs3 O10 112.6(4) 7_575 . ? 
O19 Cs3 O10 60.9(3) . . ? 
O17 Cs3 O10 78.35(17) . . ? 
O10 Cs3 O10 150.5(3) 7_575 . ? 
O14 Cs3 O15 55.3(2) 5_666 5_666 ? 
O14 Cs3 O15 55.3(2) 3_656 5_666 ? 
O13 Cs3 O15 58.0(3) 8_766 5_666 ? 
O13 Cs3 O15 58.0(3) 2_665 5_666 ? 
O9 Cs3 O15 131.9(2) 7_575 5_666 ? 
O9 Cs3 O15 131.9(2) . 5_666 ? 
O19 Cs3 O15 141.3(4) 7_575 5_666 ? 
O19 Cs3 O15 141.3(4) . 5_666 ? 
O17 Cs3 O15 94.6(3) . 5_666 ? 
O10 Cs3 O15 99.79(15) 7_575 5_666 ? 
O10 Cs3 O15 99.79(15) . 5_666 ? 
O9 Mn1 O9 94.4(5) . 7_575 ? 
O9 Mn1 O11 85.8(4) . . ? 
O9 Mn1 O11 173.7(4) 7_575 . ? 
O9 Mn1 O11 173.7(4) . 7_575 ? 
O9 Mn1 O11 85.8(4) 7_575 7_575 ? 
O11 Mn1 O11 93.3(5) . 7_575 ? 
O9 Mn1 O18 91.3(4) . . ? 
O9 Mn1 O18 91.3(4) 7_575 . ? 
O11 Mn1 O18 95.0(4) . . ? 
O11 Mn1 O18 95.0(4) 7_575 . ? 
O9 Mn1 O17 88.1(4) . . ? 
O9 Mn1 O17 88.1(4) 7_575 . ? 
O11 Mn1 O17 85.7(4) . . ? 
O11 Mn1 O17 85.7(4) 7_575 . ? 
O18 Mn1 O17 179.0(6) . . ? 
O9 Mn1 Cs1 125.4(3) . 5_666 ? 
O9 Mn1 Cs1 125.4(3) 7_575 5_666 ? 
O11 Mn1 Cs1 50.6(3) . 5_666 ? 
O11 Mn1 Cs1 50.6(3) 7_575 5_666 ? 
O18 Mn1 Cs1 119.7(5) . 5_666 ? 
O17 Mn1 Cs1 61.3(4) . 5_666 ? 
O9 Mn1 Cs3 51.8(3) . . ? 
O9 Mn1 Cs3 51.8(3) 7_575 . ? 
O11 Mn1 Cs3 124.8(3) . . ? 
O11 Mn1 Cs3 124.8(3) 7_575 . ? 
O18 Mn1 Cs3 116.4(5) . . ? 
O17 Mn1 Cs3 62.6(4) . . ? 
Cs1 Mn1 Cs3 123.90(8) 5_666 . ? 
O8 Mo1 O6 107.1(6) . . ? 
O8 Mo1 O4 101.2(3) . . ? 
O6 Mo1 O4 101.5(3) . . ? 
O8 Mo1 O4 101.2(3) . 7_565 ? 
O6 Mo1 O4 101.5(3) . 7_565 ? 
O4 Mo1 O4 141.3(5) . 7_565 ? 
O8 Mo1 O1 81.5(5) . . ? 
O6 Mo1 O1 171.4(5) . . ? 
O4 Mo1 O1 76.3(3) . . ? 
O4 Mo1 O1 76.3(3) 7_565 . ? 
O8 Mo1 O2 170.8(5) . . ? 
O6 Mo1 O2 82.1(5) . . ? 
O4 Mo1 O2 76.4(3) . . ? 
O4 Mo1 O2 76.4(3) 7_565 . ? 
O1 Mo1 O2 89.4(4) . . ? 
O8 Mo1 Cs2 96.6(3) . . ? 
O6 Mo1 Cs2 48.70(6) . . ? 
O4 Mo1 Cs2 56.5(3) . . ? 
O4 Mo1 Cs2 149.0(3) 7_565 . ? 
O1 Mo1 Cs2 131.67(3) . . ? 
O2 Mo1 Cs2 89.4(2) . . ? 
O8 Mo1 Cs2 96.6(3) . 7_565 ? 
O6 Mo1 Cs2 48.70(6) . 7_565 ? 
O4 Mo1 Cs2 149.0(3) . 7_565 ? 
O4 Mo1 Cs2 56.5(3) 7_565 7_565 ? 
O1 Mo1 Cs2 131.67(3) . 7_565 ? 
O2 Mo1 Cs2 89.4(2) . 7_565 ? 
Cs2 Mo1 Cs2 96.62(6) . 7_565 ? 
O10 Mo2 O9 104.7(5) . . ? 
O10 Mo2 O5 100.8(4) . . ? 
O9 Mo2 O5 99.7(4) . . ? 
O10 Mo2 O3 99.5(4) . . ? 
O9 Mo2 O3 93.8(4) . . ? 
O5 Mo2 O3 151.9(4) . . ? 
O10 Mo2 O1 93.0(5) . . ? 
O9 Mo2 O1 159.3(5) . . ? 
O5 Mo2 O1 87.3(4) . . ? 
O3 Mo2 O1 72.4(4) . . ? 
O10 Mo2 O4 163.2(4) . 7_565 ? 
O9 Mo2 O4 91.9(4) . 7_565 ? 
O5 Mo2 O4 73.2(3) . 7_565 ? 
O3 Mo2 O4 81.8(3) . 7_565 ? 
O1 Mo2 O4 71.3(4) . 7_565 ? 
O10 Mo2 Mo4 87.3(4) . . ? 
O9 Mo2 Mo4 129.5(3) . . ? 
O5 Mo2 Mo4 126.4(3) . . ? 
O3 Mo2 Mo4 35.8(3) . . ? 
O1 Mo2 Mo4 39.2(3) . . ? 
O4 Mo2 Mo4 84.1(2) 7_565 . ? 
O10 Mo2 Cs3 59.9(4) . . ? 
O9 Mo2 Cs3 44.8(3) . . ? 
O5 Mo2 Cs3 108.6(3) . . ? 
O3 Mo2 Cs3 98.3(3) . . ? 
O1 Mo2 Cs3 150.2(3) . . ? 
O4 Mo2 Cs3 136.7(2) 7_565 . ? 
Mo4 Mo2 Cs3 120.62(4) . . ? 
O10 Mo2 Cs1 30.4(4) . . ? 
O9 Mo2 Cs1 125.2(3) . . ? 
O5 Mo2 Cs1 75.6(3) . . ? 
O3 Mo2 Cs1 115.9(3) . . ? 
O1 Mo2 Cs1 75.3(3) . . ? 
O4 Mo2 Cs1 134.8(2) 7_565 . ? 
Mo4 Mo2 Cs1 88.99(4) . . ? 
Cs3 Mo2 Cs1 84.22(3) . . ? 
O14 Mo3 O11 105.9(5) . . ? 
O14 Mo3 O7 100.3(5) . . ? 
O11 Mo3 O7 96.8(4) . . ? 
O14 Mo3 O5 97.2(5) . . ? 
O11 Mo3 O5 98.4(4) . . ? 
O7 Mo3 O5 152.6(4) . . ? 
O14 Mo3 O2 94.3(5) . . ? 
O11 Mo3 O2 159.0(5) . . ? 
O7 Mo3 O2 73.3(4) . . ? 
O5 Mo3 O2 84.6(4) . . ? 
O14 Mo3 O4 163.2(5) . 7_565 ? 
O11 Mo3 O4 89.3(4) . 7_565 ? 
O7 Mo3 O4 84.9(4) . 7_565 ? 
O5 Mo3 O4 72.8(3) . 7_565 ? 
O2 Mo3 O4 71.7(4) . 7_565 ? 
O14 Mo3 Mo5 89.5(4) . . ? 
O11 Mo3 Mo5 132.2(3) . . ? 
O7 Mo3 Mo5 35.4(3) . . ? 
O5 Mo3 Mo5 124.7(3) . . ? 
O2 Mo3 Mo5 40.2(3) . . ? 
O4 Mo3 Mo5 85.6(2) 7_565 . ? 
O14 Mo3 Cs1 61.0(4) . 5_666 ? 
O11 Mo3 Cs1 46.0(3) . 5_666 ? 
O7 Mo3 Cs1 94.7(3) . 5_666 ? 
O5 Mo3 Cs1 112.2(3) . 5_666 ? 
O2 Mo3 Cs1 150.8(3) . 5_666 ? 
O4 Mo3 Cs1 135.0(2) 7_565 5_666 ? 
Mo5 Mo3 Cs1 118.69(4) . 5_666 ? 
O14 Mo3 Cs2 134.7(4) . 7_565 ? 
O11 Mo3 Cs2 70.7(3) . 7_565 ? 
O7 Mo3 Cs2 39.2(3) . 7_565 ? 
O5 Mo3 Cs2 128.1(3) . 7_565 ? 
O2 Mo3 Cs2 91.0(3) . 7_565 ? 
O4 Mo3 Cs2 57.0(2) 7_565 7_565 ? 
Mo5 Mo3 Cs2 66.80(4) . 7_565 ? 
Cs1 Mo3 Cs2 96.10(3) 5_666 7_565 ? 
O12 Mo4 O13 102.0(6) . . ? 
O12 Mo4 O13 102.0(6) . 7_565 ? 
O13 Mo4 O13 44.6(7) . 7_565 ? 
O12 Mo4 O3 97.2(3) . . ? 
O13 Mo4 O3 80.7(4) . . ? 
O13 Mo4 O3 124.5(4) 7_565 . ? 
O12 Mo4 O3 97.2(3) . 7_565 ? 
O13 Mo4 O3 124.5(4) . 7_565 ? 
O13 Mo4 O3 80.7(4) 7_565 7_565 ? 
O3 Mo4 O3 147.3(5) . 7_565 ? 
O12 Mo4 O1 101.7(6) . . ? 
O13 Mo4 O1 147.2(4) . . ? 
O13 Mo4 O1 147.2(4) 7_565 . ? 
O3 Mo4 O1 74.2(3) . . ? 
O3 Mo4 O1 74.2(3) 7_565 . ? 
O12 Mo4 O8 174.6(6) . . ? 
O13 Mo4 O8 83.0(4) . . ? 
O13 Mo4 O8 83.0(4) 7_565 . ? 
O3 Mo4 O8 81.5(3) . . ? 
O3 Mo4 O8 81.5(3) 7_565 . ? 
O1 Mo4 O8 72.9(4) . . ? 
O12 Mo4 Mo2 90.8(4) . . ? 
O13 Mo4 Mo2 115.5(3) . . ? 
O13 Mo4 Mo2 158.0(3) 7_565 . ? 
O3 Mo4 Mo2 34.9(3) . . ? 
O3 Mo4 Mo2 115.8(3) 7_565 . ? 
O1 Mo4 Mo2 41.99(7) . . ? 
O8 Mo4 Mo2 85.2(2) . . ? 
O12 Mo4 Mo2 90.8(4) . 7_565 ? 
O13 Mo4 Mo2 158.0(3) . 7_565 ? 
O13 Mo4 Mo2 115.5(3) 7_565 7_565 ? 
O3 Mo4 Mo2 115.8(3) . 7_565 ? 
O3 Mo4 Mo2 34.9(3) 7_565 7_565 ? 
O1 Mo4 Mo2 41.99(7) . 7_565 ? 
O8 Mo4 Mo2 85.2(2) . 7_565 ? 
Mo2 Mo4 Mo2 81.70(5) . 7_565 ? 
O12 Mo4 Cs2 67.2(4) . 8_766 ? 
O13 Mo4 Cs2 36.6(3) . 8_766 ? 
O13 Mo4 Cs2 65.9(3) 7_565 8_766 ? 
O3 Mo4 Cs2 75.1(3) . 8_766 ? 
O3 Mo4 Cs2 137.7(3) 7_565 8_766 ? 
O1 Mo4 Cs2 145.51(13) . 8_766 ? 
O8 Mo4 Cs2 117.2(3) . 8_766 ? 
Mo2 Mo4 Cs2 103.96(3) . 8_766 ? 
Mo2 Mo4 Cs2 157.06(5) 7_565 8_766 ? 
O12 Mo4 Cs2 67.2(4) . 2_655 ? 
O13 Mo4 Cs2 65.9(3) . 2_655 ? 
O13 Mo4 Cs2 36.6(3) 7_565 2_655 ? 
O3 Mo4 Cs2 137.7(3) . 2_655 ? 
O3 Mo4 Cs2 75.1(3) 7_565 2_655 ? 
O1 Mo4 Cs2 145.51(13) . 2_655 ? 
O8 Mo4 Cs2 117.2(3) . 2_655 ? 
Mo2 Mo4 Cs2 157.06(5) . 2_655 ? 
Mo2 Mo4 Cs2 103.96(3) 7_565 2_655 ? 
Cs2 Mo4 Cs2 62.61(4) 8_766 2_655 ? 
O12 Mo4 Cs3 130.5(5) . 2_664 ? 
O13 Mo4 Cs3 34.8(3) . 2_664 ? 
O13 Mo4 Cs3 34.8(3) 7_565 2_664 ? 
O3 Mo4 Cs3 96.4(3) . 2_664 ? 
O3 Mo4 Cs3 96.4(3) 7_565 2_664 ? 
O1 Mo4 Cs3 127.8(3) . 2_664 ? 
O8 Mo4 Cs3 54.9(3) . 2_664 ? 
Mo2 Mo4 Cs3 124.53(4) . 2_664 ? 
Mo2 Mo4 Cs3 124.53(4) 7_565 2_664 ? 
Cs2 Mo4 Cs3 70.86(3) 8_766 2_664 ? 
Cs2 Mo4 Cs3 70.86(3) 2_655 2_664 ? 
O15 Mo5 O16 102.2(6) . . ? 
O15 Mo5 O16 102.2(6) . 7_565 ? 
O16 Mo5 O16 43.7(7) . 7_565 ? 
O15 Mo5 O7 96.8(3) . . ? 
O16 Mo5 O7 123.9(5) . . ? 
O16 Mo5 O7 80.9(5) 7_565 . ? 
O15 Mo5 O7 96.8(3) . 7_565 ? 
O16 Mo5 O7 80.9(5) . 7_565 ? 
O16 Mo5 O7 123.9(5) 7_565 7_565 ? 
O7 Mo5 O7 148.1(5) . 7_565 ? 
O15 Mo5 O2 100.5(6) . . ? 
O16 Mo5 O2 148.2(4) . . ? 
O16 Mo5 O2 148.2(4) 7_565 . ? 
O7 Mo5 O2 74.6(3) . . ? 
O7 Mo5 O2 74.6(3) 7_565 . ? 
O15 Mo5 O6 173.6(6) . . ? 
O16 Mo5 O6 83.7(5) . . ? 
O16 Mo5 O6 83.7(5) 7_565 . ? 
O7 Mo5 O6 81.7(3) . . ? 
O7 Mo5 O6 81.7(3) 7_565 . ? 
O2 Mo5 O6 73.1(4) . . ? 
O15 Mo5 Mo3 90.6(4) . 7_565 ? 
O16 Mo5 Mo3 114.5(4) . 7_565 ? 
O16 Mo5 Mo3 156.4(4) 7_565 7_565 ? 
O7 Mo5 Mo3 117.6(3) . 7_565 ? 
O7 Mo5 Mo3 33.6(3) 7_565 7_565 ? 
O2 Mo5 Mo3 43.26(7) . 7_565 ? 
O6 Mo5 Mo3 84.7(2) . 7_565 ? 
O15 Mo5 Mo3 90.6(4) . . ? 
O16 Mo5 Mo3 156.4(4) . . ? 
O16 Mo5 Mo3 114.5(4) 7_565 . ? 
O7 Mo5 Mo3 33.6(3) . . ? 
O7 Mo5 Mo3 117.6(3) 7_565 . ? 
O2 Mo5 Mo3 43.26(7) . . ? 
O6 Mo5 Mo3 84.7(2) . . ? 
Mo3 Mo5 Mo3 84.76(5) 7_565 . ? 
O15 Mo5 Cs2 45.3(3) . 5_655 ? 
O16 Mo5 Cs2 64.1(4) . 5_655 ? 
O16 Mo5 Cs2 89.8(4) 7_565 5_655 ? 
O7 Mo5 Cs2 138.1(3) . 5_655 ? 
O7 Mo5 Cs2 67.9(3) 7_565 5_655 ? 
O2 Mo5 Cs2 121.9(2) . 5_655 ? 
O6 Mo5 Cs2 138.08(15) . 5_655 ? 
Mo3 Mo5 Cs2 85.18(4) 7_565 5_655 ? 
Mo3 Mo5 Cs2 134.55(5) . 5_655 ? 
O15 Mo5 Cs2 45.3(3) . 3_655 ? 
O16 Mo5 Cs2 89.8(4) . 3_655 ? 
O16 Mo5 Cs2 64.1(4) 7_565 3_655 ? 
O7 Mo5 Cs2 67.9(3) . 3_655 ? 
O7 Mo5 Cs2 138.1(3) 7_565 3_655 ? 
O2 Mo5 Cs2 121.9(2) . 3_655 ? 
O6 Mo5 Cs2 138.08(15) . 3_655 ? 
Mo3 Mo5 Cs2 134.55(5) 7_565 3_655 ? 
Mo3 Mo5 Cs2 85.18(4) . 3_655 ? 
Cs2 Mo5 Cs2 71.27(5) 5_655 3_655 ? 
O15 Mo5 Cs2 129.33(12) . 7_565 ? 
O16 Mo5 Cs2 88.8(4) . 7_565 ? 
O16 Mo5 Cs2 54.5(3) 7_565 7_565 ? 
O7 Mo5 Cs2 41.3(3) . 7_565 ? 
O7 Mo5 Cs2 133.9(3) 7_565 7_565 ? 
O2 Mo5 Cs2 93.8(2) . 7_565 ? 
O6 Mo5 Cs2 52.46(10) . 7_565 ? 
Mo3 Mo5 Cs2 129.49(5) 7_565 7_565 ? 
Mo3 Mo5 Cs2 67.88(3) . 7_565 ? 
Cs2 Mo5 Cs2 143.89(4) 5_655 7_565 ? 
Cs2 Mo5 Cs2 86.14(3) 3_655 7_565 ? 
Mo4 O1 Mo2 98.8(3) . 7_565 ? 
Mo4 O1 Mo2 98.8(3) . . ? 
Mo2 O1 Mo2 150.1(6) 7_565 . ? 
Mo4 O1 Mo1 99.6(5) . . ? 
Mo2 O1 Mo1 100.3(3) 7_565 . ? 
Mo2 O1 Mo1 100.3(3) . . ? 
Mo5 O2 Mo3 96.6(3) . 7_565 ? 
Mo5 O2 Mo3 96.6(3) . . ? 
Mo3 O2 Mo3 155.4(6) 7_565 . ? 
Mo5 O2 Mo1 99.5(5) . . ? 
Mo3 O2 Mo1 99.1(3) 7_565 . ? 
Mo3 O2 Mo1 99.1(3) . . ? 
Mo2 O3 Mo4 109.3(4) . . ? 
Mo1 O4 Mo3 112.3(4) . 7_565 ? 
Mo1 O4 Mo2 111.9(4) . 7_565 ? 
Mo3 O4 Mo2 91.7(3) 7_565 7_565 ? 
Mo1 O4 Cs2 96.9(3) . . ? 
Mo3 O4 Cs2 89.9(3) 7_565 . ? 
Mo2 O4 Cs2 148.0(4) 7_565 . ? 
Mo2 O5 Mo3 114.5(4) . . ? 
Mo1 O6 Mo5 105.4(6) . . ? 
Mo1 O6 Cs2 107.7(2) . . ? 
Mo5 O6 Cs2 91.1(3) . . ? 
Mo1 O6 Cs2 107.7(2) . 7_565 ? 
Mo5 O6 Cs2 91.1(3) . 7_565 ? 
Cs2 O6 Cs2 142.5(4) . 7_565 ? 
Mn1 O17 Cs1 84.8(4) . 5_666 ? 
Mn1 O17 Cs3 84.5(4) . . ? 
Cs1 O17 Cs3 169.3(4) 5_666 . ? 
Mo3 O7 Mo5 110.9(5) . . ? 
Mo3 O7 Cs2 116.8(4) . 7_565 ? 
Mo5 O7 Cs2 112.3(4) . 7_565 ? 
Mo3 O7 Cs2 117.4(4) . 3_655 ? 
Mo5 O7 Cs2 82.7(3) . 3_655 ? 
Cs2 O7 Cs2 111.8(3) 7_565 3_655 ? 
Mo1 O8 Mo4 106.1(6) . . ? 
Mo1 O8 Cs3 161.2(6) . 2_664 ? 
Mo4 O8 Cs3 92.7(4) . 2_664 ? 
Mo2 O9 Mn1 141.8(5) . . ? 
Mo2 O9 Cs3 112.3(4) . . ? 
Mn1 O9 Cs3 96.8(3) . . ? 
Mo2 O10 Cs1 133.3(5) . . ? 
Mo2 O10 Cs3 96.6(4) . . ? 
Cs1 O10 Cs3 118.0(3) . . ? 
Mn1 O18 Cs2 112.1(5) . 7_565 ? 
Mn1 O18 Cs2 112.1(5) . 1_565 ? 
Cs2 O18 Cs2 80.8(3) 7_565 1_565 ? 
Mo3 O11 Mn1 144.3(5) . . ? 
Mo3 O11 Cs1 109.9(4) . 5_666 ? 
Mn1 O11 Cs1 96.9(3) . 5_666 ? 
O13 O13 Mo4 67.7(3) 7_565 . ? 
O13 O13 Cs3 76.1(2) 7_565 2_664 ? 
Mo4 O13 Cs3 124.0(5) . 2_664 ? 
O13 O13 Cs2 120.4(2) 7_565 8_766 ? 
Mo4 O13 Cs2 121.4(5) . 8_766 ? 
Cs3 O13 Cs2 113.4(3) 2_664 8_766 ? 
Mo3 O14 Cs3 145.3(6) . 5_666 ? 
Mo3 O14 Cs1 94.1(4) . 5_666 ? 
Cs3 O14 Cs1 120.6(3) 5_666 5_666 ? 
Mo5 O15 Cs2 111.5(4) . 5_655 ? 
Mo5 O15 Cs2 111.5(4) . 3_655 ? 
Cs2 O15 Cs2 99.4(4) 5_655 3_655 ? 
Mo5 O15 Cs3 128.6(6) . 5_666 ? 
Cs2 O15 Cs3 100.9(3) 5_655 5_666 ? 
Cs2 O15 Cs3 100.9(3) 3_655 5_666 ? 
O16 O16 Mo5 68.1(4) 7_565 . ? 
O16 O16 Cs1 77.1(2) 7_565 1_554 ? 
Mo5 O16 Cs1 140.6(6) . 1_554 ? 
O16 O16 Cs2 134.5(2) 7_565 . ? 
Mo5 O16 Cs2 97.8(4) . . ? 
Cs1 O16 Cs2 93.5(3) 1_554 . ? 
O16 O16 Cs2 116.56(19) 7_565 5_655 ? 
Mo5 O16 Cs2 87.1(4) . 5_655 ? 
Cs1 O16 Cs2 126.1(3) 1_554 5_655 ? 
Cs2 O16 Cs2 105.0(3) . 5_655 ? 
Cs2 O19 Cs3 158.2(6) 8_766 . ? 
  
_refine_diff_density_max    5.710 
_refine_diff_density_min   -4.575 
_refine_diff_density_rms    0.446 
  
  
  
