# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Rb4[(MoO3)5(O3PCH2C6PH5)-8H2O]
_database_code_depnum_ccdc_archive 'CCDC 1568786'
_audit_update_record             
;
2017-08-14 deposited with the CCDC.
2017-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H30 Mo5 O29 P2 Rb4'
_chemical_formula_sum            'C14 H30 Mo5 O29 P2 Rb4'
_chemical_formula_weight         1545.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c
_space_group_name_Hall           '-C 2yc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.2128(11)
_cell_length_b                   14.8304(11)
_cell_length_c                   21.673(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.571(5)
_cell_angle_gamma                90.00
_cell_volume                     4048.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    6237
_cell_measurement_theta_min      2.12
_cell_measurement_theta_max      29.25

_exptl_crystal_description       square
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2936
_exptl_absorpt_coefficient_mu    6.456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2952
_exptl_absorpt_correction_T_max  0.7384
_exptl_absorpt_process_details   SADABS(Bruker,2004)

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker ApexII ccd area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            19964
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3566
_reflns_number_gt                2832
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       APEXII,Bruker,2004
_computing_cell_refinement       APEXII,Bruker,2004
_computing_data_reduction        SAINT,Bruker,2004
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'


_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 > 2sigma(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)+(0.0766P)²+177.7213P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3566
_refine_ls_number_parameters     248
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1790
_refine_ls_wR_factor_gt          0.1670
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb1 Rb 0.77463(15) 0.10564(13) 0.45169(9) 0.0631(5) Uani 1 1 d . . .
Rb2 Rb 0.26092(9) 0.16080(9) 0.68658(7) 0.0355(4) Uani 1 1 d . . .
Mo1 Mo 0.02761(7) 0.76293(6) 0.67114(5) 0.0205(3) Uani 1 1 d . . .
Mo2 Mo 0.00546(7) 0.98024(6) 0.62206(5) 0.0209(3) Uani 1 1 d . . .
Mo3 Mo 0.0000 0.11237(9) 0.7500 0.0195(3) Uani 1 2 d S . .
P P 0.8505(2) 0.91741(19) 0.71693(14) 0.0177(6) Uani 1 1 d . . .
O1 O 0.0000 0.7323(7) 0.7500 0.025(3) Uani 1 2 d S . .
O2 O 0.9141(6) 0.7203(6) 0.6180(4) 0.0280(19) Uani 1 1 d . . .
O3 O 0.1207(6) 0.6853(6) 0.6677(4) 0.0302(19) Uani 1 1 d . . .
O4 O 0.1664(5) 0.8344(5) 0.7465(4) 0.0189(16) Uani 1 1 d . . .
O5 O 0.9262(6) 0.8934(5) 0.6770(4) 0.0193(16) Uani 1 1 d . . .
O6 O 0.0607(6) 0.8589(5) 0.6218(4) 0.0227(17) Uani 1 1 d . . .
O7 O 0.9469(6) 0.0769(5) 0.6624(4) 0.0243(17) Uani 1 1 d . . .
O8 O 0.1099(6) 0.0337(6) 0.6072(4) 0.0288(19) Uani 1 1 d . . .
O9 O 0.1047(6) 0.9954(5) 0.7361(4) 0.0226(17) Uani 1 1 d . . .
O10 O 0.9077(7) 0.9816(6) 0.5498(4) 0.035(2) Uani 1 1 d . . .
O11 O 0.8992(6) 0.1838(6) 0.7512(4) 0.0300(19) Uani 1 1 d . . .
O12 O 0.7602(9) 0.1718(8) 0.5785(6) 0.061(3) Uani 1 1 d . . .
O13 O 0.4080(9) 0.0114(8) 0.6991(6) 0.068(4) Uani 1 1 d . . .
O14 O 0.6850(8) 0.1573(6) 0.3212(6) 0.056(3) Uani 1 1 d . . .
O15 O 0.6039(13) 0.9630(12) 0.4291(8) 0.097(5) Uiso 1 1 d . . .
C1 C 0.6629(8) 0.8785(8) 0.6217(6) 0.027(3) Uani 1 1 d . . .
C2 C 0.6916(10) 0.8412(10) 0.5713(6) 0.034(3) Uani 1 1 d . . .
H2 H 0.7506 0.8635 0.5614 0.041 Uiso 1 1 calc R . .
C3 C 0.6345(12) 0.7717(11) 0.5354(7) 0.047(4) Uani 1 1 d . . .
H3 H 0.6558 0.7478 0.5017 0.057 Uiso 1 1 calc R . .
C4 C 0.5480(13) 0.7370(11) 0.5479(8) 0.053(4) Uani 1 1 d . . .
H4 H 0.5104 0.6896 0.5235 0.064 Uiso 1 1 calc R . .
C5 C 0.5167(11) 0.7741(11) 0.5981(8) 0.050(4) Uani 1 1 d . . .
H5 H 0.4573 0.7510 0.6072 0.060 Uiso 1 1 calc R . .
C6 C 0.5726(10) 0.8450(10) 0.6351(7) 0.041(3) Uani 1 1 d . . .
H6 H 0.5503 0.8698 0.6682 0.049 Uiso 1 1 calc R . .
C7 C 0.7247(9) 0.9531(8) 0.6620(6) 0.023(2) Uani 1 1 d . . .
H7 H 0.697(9) 0.979(8) 0.690(6) 0.02(3) Uiso 1 1 d . . .
H8 H 0.731(8) 1.011(7) 0.636(5) 0.01(3) Uiso 1 1 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
Rb1 O14 2.822(13) . ?
Rb1 O10 2.957(9) 1_545 ?
Rb1 O12 2.978(12) . ?
Rb1 O15 3.023(17) 1_545 ?
Rb1 O8 3.067(9) 5_656 ?
Rb1 O6 3.106(8) 5_666 ?
Rb1 O12 3.370(12) 7_656 ?
Rb1 Mo2 3.927(2) 5_666 ?
Rb1 Rb2 4.895(2) 5_656 ?
Rb1 Rb1 4.895(4) 7_656 ?
Rb2 O11 2.852(8) 2_656 ?
Rb2 O8 2.902(8) . ?
Rb2 O13 2.906(12) . ?
Rb2 O4 2.969(7) 4_546 ?
Rb2 O2 2.983(8) 3_445 ?
Rb2 O3 3.093(9) 4_546 ?
Rb2 O1 3.221(4) 3_545 ?
Rb2 O9 3.573(8) 1_545 ?
Rb2 C2 3.586(13) 3_445 ?
Rb2 C3 3.595(15) 3_445 ?
Rb2 C1 3.603(11) 3_445 ?
Rb2 C4 3.622(15) 3_445 ?
Mo1 O3 1.702(8) . ?
Mo1 O2 1.713(8) 1_455 ?
Mo1 O1 1.907(3) . ?
Mo1 O6 1.908(8) . ?
Mo1 O4 2.312(7) . ?
Mo1 O5 2.378(7) 1_455 ?
Mo1 Rb2 3.7958(16) 4_556 ?
Mo1 Rb2 3.9414(15) 3_455 ?
Mo2 O10 1.702(9) 1_455 ?
Mo2 O8 1.705(8) 1_565 ?
Mo2 O6 1.942(8) . ?
Mo2 O7 1.955(8) 1_465 ?
Mo2 O5 2.220(7) 1_455 ?
Mo2 O9 2.433(8) . ?
Mo2 Rb1 3.927(2) 5_666 ?
Mo2 Rb2 4.2035(15) 1_565 ?
Mo3 O11 1.709(8) 1_455 ?
Mo3 O11 1.709(8) 2_656 ?
Mo3 O7 1.890(8) 2_656 ?
Mo3 O7 1.890(8) 1_455 ?
Mo3 O9 2.296(7) 2_546 ?
Mo3 O9 2.296(7) 1_545 ?
Mo3 Rb2 4.1415(13) 2_556 ?
P O4 1.517(8) 2_656 ?
P O9 1.536(8) 2_656 ?
P O5 1.549(8) . ?
P C7 1.808(12) . ?
P Rb2 3.981(3) 3 ?
O1 Mo1 1.907(3) 2_556 ?
O1 Rb2 3.221(4) 3_455 ?
O1 Rb2 3.221(4) 4_556 ?
O2 Mo1 1.713(8) 1_655 ?
O2 Rb2 2.983(8) 3 ?
O3 Rb2 3.093(8) 4_556 ?
O4 P 1.517(8) 2_656 ?
O4 Rb2 2.969(7) 4_556 ?
O5 Mo2 2.220(7) 1_655 ?
O5 Mo1 2.378(7) 1_655 ?
O6 Rb1 3.106(8) 5_666 ?
O7 Mo3 1.890(8) 1_655 ?
O7 Mo2 1.955(8) 1_645 ?
O8 Mo2 1.705(8) 1_545 ?
O8 Rb1 3.067(9) 5_656 ?
O9 P 1.536(8) 2_656 ?
O9 Mo3 2.296(7) 1_565 ?
O9 Rb2 3.573(8) 1_565 ?
O10 Mo2 1.702(9) 1_655 ?
O10 Rb1 2.957(9) 1_565 ?
O11 Mo3 1.709(8) 1_655 ?
O11 Rb2 2.852(8) 2_656 ?
O12 Rb1 3.370(12) 7_656 ?
O15 Rb1 3.023(17) 1_565 ?
C1 C2 1.377(19) . ?
C1 C6 1.401(18) . ?
C1 C7 1.490(16) . ?
C1 Rb2 3.603(11) 3 ?
C2 C3 1.37(2) . ?
C2 Rb2 3.586(13) 3 ?
C3 C4 1.35(2) . ?
C3 Rb2 3.595(15) 3 ?
C4 C5 1.39(2) . ?
C4 Rb2 3.622(15) 3 ?
C5 C6 1.39(2) . ?
C5 Rb2 3.630(16) 3 ?
C6 Rb2 3.636(15) 3 ?

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 Rb1 O10 150.3(3) . 1_545 ?
O14 Rb1 O12 135.3(3) . . ?
O10 Rb1 O12 74.4(3) 1_545 . ?
O14 Rb1 O15 87.8(4) . 1_545 ?
O10 Rb1 O15 86.2(4) 1_545 1_545 ?
O12 Rb1 O15 97.3(4) . 1_545 ?
O14 Rb1 O8 82.9(2) . 5_656 ?
O10 Rb1 O8 67.5(2) 1_545 5_656 ?
O12 Rb1 O8 141.7(3) . 5_656 ?
O15 Rb1 O8 84.3(4) 1_545 5_656 ?
O14 Rb1 O6 65.6(2) . 5_666 ?
O10 Rb1 O6 96.8(2) 1_545 5_666 ?
O12 Rb1 O6 131.9(3) . 5_666 ?
O15 Rb1 O6 129.8(4) 1_545 5_666 ?
O8 Rb1 O6 52.2(2) 5_656 5_666 ?
O14 Rb1 O12 63.1(3) . 7_656 ?
O10 Rb1 O12 140.0(3) 1_545 7_656 ?
O12 Rb1 O12 79.3(3) . 7_656 ?
O15 Rb1 O12 127.1(4) 1_545 7_656 ?
O8 Rb1 O12 129.4(3) 5_656 7_656 ?
O6 Rb1 O12 79.1(3) 5_666 7_656 ?
O14 Rb1 Mo2 79.53(18) . 5_666 ?
O10 Rb1 Mo2 74.85(18) 1_545 5_666 ?
O12 Rb1 Mo2 138.1(2) . 5_666 ?
O15 Rb1 Mo2 108.3(3) 1_545 5_666 ?
O8 Rb1 Mo2 24.48(15) 5_656 5_666 ?
O6 Rb1 Mo2 29.18(15) 5_666 5_666 ?
O12 Rb1 Mo2 108.2(2) 7_656 5_666 ?
O14 Rb1 Rb2 70.9(2) . 5_656 ?
O10 Rb1 Rb2 82.22(18) 1_545 5_656 ?
O12 Rb1 Rb2 144.1(2) . 5_656 ?
O15 Rb1 Rb2 53.6(3) 1_545 5_656 ?
O8 Rb1 Rb2 33.81(15) 5_656 5_656 ?
O6 Rb1 Rb2 77.00(15) 5_666 5_656 ?
O12 Rb1 Rb2 133.6(2) 7_656 5_656 ?
Mo2 Rb1 Rb2 55.61(3) 5_666 5_656 ?
O14 Rb1 Rb1 97.0(2) . 7_656 ?
O10 Rb1 Rb1 111.30(18) 1_545 7_656 ?
O12 Rb1 Rb1 42.6(2) . 7_656 ?
O15 Rb1 Rb1 119.5(3) 1_545 7_656 ?
O8 Rb1 Rb1 156.16(17) 5_656 7_656 ?
O6 Rb1 Rb1 106.01(16) 5_666 7_656 ?
O12 Rb1 Rb1 36.7(2) 7_656 7_656 ?
Mo2 Rb1 Rb1 131.91(7) 5_666 7_656 ?
Rb2 Rb1 Rb1 165.30(6) 5_656 7_656 ?
O11 Rb2 O8 83.3(2) 2_656 . ?
O11 Rb2 O13 128.2(3) 2_656 . ?
O8 Rb2 O13 83.2(3) . . ?
O11 Rb2 O4 80.9(2) 2_656 4_546 ?
O8 Rb2 O4 156.3(2) . 4_546 ?
O13 Rb2 O4 120.5(3) . 4_546 ?
O11 Rb2 O2 155.8(2) 2_656 3_445 ?
O8 Rb2 O2 110.2(2) . 3_445 ?
O13 Rb2 O2 74.7(3) . 3_445 ?
O4 Rb2 O2 79.6(2) 4_546 3_445 ?
O11 Rb2 O3 73.8(2) 2_656 4_546 ?
O8 Rb2 O3 136.6(2) . 4_546 ?
O13 Rb2 O3 82.9(3) . 4_546 ?
O4 Rb2 O3 53.8(2) 4_546 4_546 ?
O2 Rb2 O3 105.3(2) 3_445 4_546 ?
O11 Rb2 O1 122.05(18) 2_656 3_545 ?
O8 Rb2 O1 151.3(2) . 3_545 ?
O13 Rb2 O1 70.7(3) . 3_545 ?
O4 Rb2 O1 51.3(2) 4_546 3_545 ?
O2 Rb2 O1 52.40(15) 3_445 3_545 ?
O3 Rb2 O1 52.92(15) 4_546 3_545 ?
O11 Rb2 O9 50.4(2) 2_656 1_545 ?
O8 Rb2 O9 51.4(2) . 1_545 ?
O13 Rb2 O9 83.1(3) . 1_545 ?
O4 Rb2 O9 125.43(19) 4_546 1_545 ?
O2 Rb2 O9 153.2(2) 3_445 1_545 ?
O3 Rb2 O9 86.2(2) 4_546 1_545 ?
O1 Rb2 O9 132.78(18) 3_545 1_545 ?
O11 Rb2 C2 99.8(3) 2_656 3_445 ?
O8 Rb2 C2 94.9(3) . 3_445 ?
O13 Rb2 C2 131.1(4) . 3_445 ?
O4 Rb2 C2 70.8(3) 4_546 3_445 ?
O2 Rb2 C2 60.1(3) 3_445 3_445 ?
O3 Rb2 C2 124.6(3) 4_546 3_445 ?
O1 Rb2 C2 93.6(2) 3_545 3_445 ?
O9 Rb2 C2 132.2(2) 1_545 3_445 ?
O11 Rb2 C3 99.8(3) 2_656 3_445 ?
O8 Rb2 C3 73.1(3) . 3_445 ?
O13 Rb2 C3 123.2(4) . 3_445 ?
O4 Rb2 C3 92.4(3) 4_546 3_445 ?
O2 Rb2 C3 67.0(3) 3_445 3_445 ?
O3 Rb2 C3 146.0(3) 4_546 3_445 ?
O1 Rb2 C3 111.4(3) 3_545 3_445 ?
O9 Rb2 C3 115.9(3) 1_545 3_445 ?
C2 Rb2 C3 22.0(3) 3_445 3_445 ?
O11 Rb2 C1 81.2(3) 2_656 3_445 ?
O8 Rb2 C1 104.4(2) . 3_445 ?
O13 Rb2 C1 150.6(3) . 3_445 ?
O4 Rb2 C1 55.8(2) 4_546 3_445 ?
O2 Rb2 C1 76.0(3) 3_445 3_445 ?
O3 Rb2 C1 107.7(3) 4_546 3_445 ?
O1 Rb2 C1 93.6(2) 3_545 3_445 ?
O9 Rb2 C1 124.1(2) 1_545 3_445 ?
C2 Rb2 C1 22.1(3) 3_445 3_445 ?
C3 Rb2 C1 38.8(3) 3_445 3_445 ?
O11 Rb2 C4 81.6(3) 2_656 3_445 ?
O8 Rb2 C4 59.2(3) . 3_445 ?
O13 Rb2 C4 130.2(4) . 3_445 ?
O4 Rb2 C4 101.0(3) 4_546 3_445 ?
O2 Rb2 C4 88.2(3) 3_445 3_445 ?
O3 Rb2 C4 146.8(3) 4_546 3_445 ?
O1 Rb2 C4 131.9(3) 3_545 3_445 ?
O9 Rb2 C4 95.1(3) 1_545 3_445 ?
C2 Rb2 C4 38.5(3) 3_445 3_445 ?
C3 Rb2 C4 21.6(4) 3_445 3_445 ?
C1 Rb2 C4 45.5(3) 3_445 3_445 ?
O3 Mo1 O2 102.7(4) . 1_455 ?
O3 Mo1 O1 102.4(4) . . ?
O2 Mo1 O1 98.6(3) 1_455 . ?
O3 Mo1 O6 100.9(4) . . ?
O2 Mo1 O6 101.6(4) 1_455 . ?
O1 Mo1 O6 144.8(4) . . ?
O3 Mo1 O4 84.9(3) . . ?
O2 Mo1 O4 172.4(3) 1_455 . ?
O1 Mo1 O4 78.6(3) . . ?
O6 Mo1 O4 77.7(3) . . ?
O3 Mo1 O5 168.0(3) . 1_455 ?
O2 Mo1 O5 86.7(3) 1_455 1_455 ?
O1 Mo1 O5 83.3(3) . 1_455 ?
O6 Mo1 O5 69.6(3) . 1_455 ?
O4 Mo1 O5 85.9(2) . 1_455 ?
O3 Mo1 Rb2 53.2(3) . 4_556 ?
O2 Mo1 Rb2 132.8(3) 1_455 4_556 ?
O1 Mo1 Rb2 58.00(11) . 4_556 ?
O6 Mo1 Rb2 121.1(2) . 4_556 ?
O4 Mo1 Rb2 51.44(19) . 4_556 ?
O5 Mo1 Rb2 124.73(18) 1_455 4_556 ?
O3 Mo1 Rb2 114.9(3) . 3_455 ?
O2 Mo1 Rb2 44.9(3) 1_455 3_455 ?
O1 Mo1 Rb2 54.17(10) . 3_455 ?
O6 Mo1 Rb2 134.1(2) . 3_455 ?
O4 Mo1 Rb2 130.94(19) . 3_455 ?
O5 Mo1 Rb2 77.02(18) 1_455 3_455 ?
Rb2 Mo1 Rb2 103.61(4) 4_556 3_455 ?
O10 Mo2 O8 104.7(4) 1_455 1_565 ?
O10 Mo2 O6 101.0(4) 1_455 . ?
O8 Mo2 O6 96.0(4) 1_565 . ?
O10 Mo2 O7 96.3(4) 1_455 1_465 ?
O8 Mo2 O7 101.3(4) 1_565 1_465 ?
O6 Mo2 O7 151.6(3) . 1_465 ?
O10 Mo2 O5 98.6(4) 1_455 1_455 ?
O8 Mo2 O5 155.7(3) 1_565 1_455 ?
O6 Mo2 O5 72.7(3) . 1_455 ?
O7 Mo2 O5 82.6(3) 1_465 1_455 ?
O10 Mo2 O9 163.6(4) 1_455 . ?
O8 Mo2 O9 86.0(3) 1_565 . ?
O6 Mo2 O9 90.0(3) . . ?
O7 Mo2 O9 69.1(3) 1_465 . ?
O5 Mo2 O9 72.9(3) 1_455 . ?
O10 Mo2 Rb1 94.5(3) 1_455 5_666 ?
O8 Mo2 Rb1 48.2(3) 1_565 5_666 ?
O6 Mo2 Rb1 51.2(2) . 5_666 ?
O7 Mo2 Rb1 149.4(2) 1_465 5_666 ?
O5 Mo2 Rb1 123.84(19) 1_455 5_666 ?
O9 Mo2 Rb1 101.82(18) . 5_666 ?
O10 Mo2 Rb2 127.5(3) 1_455 1_565 ?
O8 Mo2 Rb2 32.0(3) 1_565 1_565 ?
O6 Mo2 Rb2 109.1(2) . 1_565 ?
O7 Mo2 Rb2 76.7(2) 1_465 1_565 ?
O5 Mo2 Rb2 130.77(19) 1_455 1_565 ?
O9 Mo2 Rb2 58.05(18) . 1_565 ?
Rb1 Mo2 Rb2 73.95(4) 5_666 1_565 ?
O11 Mo3 O11 103.3(6) 1_455 2_656 ?
O11 Mo3 O7 102.3(4) 1_455 2_656 ?
O11 Mo3 O7 97.7(4) 2_656 2_656 ?
O11 Mo3 O7 97.7(4) 1_455 1_455 ?
O11 Mo3 O7 102.3(4) 2_656 1_455 ?
O7 Mo3 O7 147.6(5) 2_656 1_455 ?
O11 Mo3 O9 87.9(3) 1_455 2_546 ?
O11 Mo3 O9 167.0(4) 2_656 2_546 ?
O7 Mo3 O9 73.3(3) 2_656 2_546 ?
O7 Mo3 O9 82.3(3) 1_455 2_546 ?
O11 Mo3 O9 167.0(4) 1_455 1_545 ?
O11 Mo3 O9 87.9(3) 2_656 1_545 ?
O7 Mo3 O9 82.3(3) 2_656 1_545 ?
O7 Mo3 O9 73.3(3) 1_455 1_545 ?
O9 Mo3 O9 81.8(4) 2_546 1_545 ?
O11 Mo3 Rb2 32.5(3) 1_455 2_556 ?
O11 Mo3 Rb2 128.9(3) 2_656 2_556 ?
O7 Mo3 Rb2 78.9(2) 2_656 2_556 ?
O7 Mo3 Rb2 106.8(2) 1_455 2_556 ?
O9 Mo3 Rb2 59.48(19) 2_546 2_556 ?
O9 Mo3 Rb2 140.36(19) 1_545 2_556 ?
O11 Mo3 Rb2 128.9(3) 1_455 . ?
O11 Mo3 Rb2 32.5(3) 2_656 . ?
O7 Mo3 Rb2 106.8(2) 2_656 . ?
O7 Mo3 Rb2 78.9(2) 1_455 . ?
O9 Mo3 Rb2 140.36(19) 2_546 . ?
O9 Mo3 Rb2 59.48(19) 1_545 . ?
Rb2 Mo3 Rb2 160.02(5) 2_556 . ?
O4 P O9 110.6(4) 2_656 2_656 ?
O4 P O5 109.1(4) 2_656 . ?
O9 P O5 111.1(4) 2_656 . ?
O4 P C7 109.3(5) 2_656 . ?
O9 P C7 108.0(5) 2_656 . ?
O5 P C7 108.7(5) . . ?
O4 P Rb2 39.4(3) 2_656 3 ?
O9 P Rb2 149.8(3) 2_656 3 ?
O5 P Rb2 84.1(3) . 3 ?
C7 P Rb2 90.2(4) . 3 ?
Mo1 O1 Mo1 152.5(6) 2_556 . ?
Mo1 O1 Rb2 91.86(7) 2_556 3_455 ?
Mo1 O1 Rb2 97.14(7) . 3_455 ?
Mo1 O1 Rb2 97.14(7) 2_556 4_556 ?
Mo1 O1 Rb2 91.86(7) . 4_556 ?
Rb2 O1 Rb2 141.5(4) 3_455 4_556 ?
Mo1 O2 Rb2 111.2(4) 1_655 3 ?
Mo1 O3 Rb2 100.6(3) . 4_556 ?
P O4 Mo1 122.0(4) 2_656 . ?
P O4 Rb2 121.7(4) 2_656 4_556 ?
Mo1 O4 Rb2 91.0(2) . 4_556 ?
P O5 Mo2 130.9(4) . 1_655 ?
P O5 Mo1 133.3(4) . 1_655 ?
Mo2 O5 Mo1 94.5(3) 1_655 1_655 ?
Mo1 O6 Mo2 122.7(4) . . ?
Mo1 O6 Rb1 136.7(4) . 5_666 ?
Mo2 O6 Rb1 99.6(3) . 5_666 ?
Mo3 O7 Mo2 125.2(4) 1_655 1_645 ?
Mo2 O8 Rb2 129.9(4) 1_545 . ?
Mo2 O8 Rb1 107.3(4) 1_545 5_656 ?
Rb2 O8 Rb1 110.2(3) . 5_656 ?
P O9 Mo3 127.4(5) 2_656 1_565 ?
P O9 Mo2 125.9(4) 2_656 . ?
Mo3 O9 Mo2 92.4(3) 1_565 . ?
P O9 Rb2 125.0(4) 2_656 1_565 ?
Mo3 O9 Rb2 86.9(2) 1_565 1_565 ?
Mo2 O9 Rb2 86.7(2) . 1_565 ?
Mo2 O10 Rb1 142.2(4) 1_655 1_565 ?
Mo3 O11 Rb2 128.7(4) 1_655 2_656 ?
Rb1 O12 Rb1 100.7(3) . 7_656 ?
C2 C1 C6 118.4(12) . . ?
C2 C1 C7 122.0(11) . . ?
C6 C1 C7 119.5(12) . . ?
C2 C1 Rb2 78.3(7) . 3 ?
C6 C1 Rb2 80.2(8) . 3 ?
C7 C1 Rb2 111.6(7) . 3 ?
C3 C2 C1 121.1(13) . . ?
C3 C2 Rb2 79.4(9) . 3 ?
C1 C2 Rb2 79.6(7) . 3 ?
C4 C3 C2 121.7(15) . . ?
C4 C3 Rb2 80.3(9) . 3 ?
C2 C3 Rb2 78.6(8) . 3 ?
C3 C4 C5 118.4(14) . . ?
C3 C4 Rb2 78.1(9) . 3 ?
C5 C4 Rb2 79.3(9) . 3 ?
C4 C5 C6 121.2(14) . . ?
C4 C5 Rb2 78.6(9) . 3 ?
C6 C5 Rb2 79.2(8) . 3 ?
C5 C6 C1 119.2(14) . . ?
C5 C6 Rb2 78.7(9) . 3 ?
C1 C6 Rb2 77.5(8) . 3 ?
C1 C7 P 113.6(8) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.959
_refine_diff_density_min         -1.449
_refine_diff_density_rms         0.266
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_(NH4)4(MoO3)5(O3PPh)2-6H2O
_database_code_depnum_ccdc_archive 'CCDC 1568790'
_audit_update_record             
;
2017-10-16 deposited with the CCDC.
2017-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H38 Mo5 N4 O27 P2'
_chemical_formula_sum            'C12 H38 Mo5 N4 O27 P2'
_chemical_formula_weight         1212.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 '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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c
_space_group_name_Hall           '-C 2yc'


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   14.7833(9)
_cell_length_b                   15.1100(10)
_cell_length_c                   16.1736(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.081(2)
_cell_angle_gamma                90.00
_cell_volume                     3598.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    5237
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      28.32
_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2376
_exptl_absorpt_coefficient_mu    1.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5587
_exptl_absorpt_correction_T_max  0.7654
_exptl_absorpt_process_details   SADABS(Bruker,2004)

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker ApexII ccd area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13264
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         28.37
_reflns_number_total             4439
_reflns_number_gt                4198
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       APEXII,Bruker,2004
_computing_cell_refinement       APEXII,Bruker,2004
_computing_data_reduction        SAINT,Bruker,2004
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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 > 2sigma(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)+(0.0336P)²+10.7336P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00167(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4439
_refine_ls_number_parameters     228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0212
_refine_ls_wR_factor_ref         0.0652
_refine_ls_wR_factor_gt          0.0637
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.27984(19) 0.09943(19) 0.45534(18) 0.0388(6) Uani 1 1 d . . .
N2 N 0.84978(19) 0.35180(18) 0.53140(17) 0.0384(6) Uani 1 1 d . . .
Mo1 Mo 0.009211(13) 0.440331(13) 0.363814(12) 0.01738(7) Uani 1 1 d . . .
Mo2 Mo 0.045903(13) 0.226499(13) 0.418095(12) 0.01729(7) Uani 1 1 d . . .
Mo3 Mo 0.0000 0.095682(19) 0.2500 0.01909(8) Uani 1 2 d S . .
P P 0.87699(4) 0.29057(4) 0.26503(4) 0.01481(12) Uani 1 1 d . . .
O1 O 0.0000 0.47435(16) 0.2500 0.0202(5) Uani 1 2 d S . .
O2 O 0.94283(13) 0.51584(13) 0.40761(13) 0.0302(4) Uani 1 1 d . . .
O3 O 0.11716(12) 0.47846(13) 0.39310(12) 0.0279(4) Uani 1 1 d . . .
O4 O 0.87545(11) 0.37311(11) 0.31776(11) 0.0197(3) Uani 1 1 d . . .
O5 O 0.92036(11) 0.31387(11) 0.18441(10) 0.0172(3) Uani 1 1 d . . .
O6 O 0.00059(11) 0.34293(12) 0.44065(10) 0.0208(3) Uani 1 1 d . . .
O7 O 0.07749(12) 0.13429(11) 0.34315(11) 0.0209(3) Uani 1 1 d . . .
O8 O 0.98187(14) 0.16755(14) 0.48237(12) 0.0310(4) Uani 1 1 d . . .
O9 O 0.92695(11) 0.21411(11) 0.31174(10) 0.0181(3) Uani 1 1 d . . .
O10 O 0.15024(13) 0.23392(13) 0.47164(12) 0.0274(4) Uani 1 1 d . . .
O11 O 0.92611(14) 0.02603(13) 0.29406(13) 0.0313(4) Uani 1 1 d . . .
O12 O 0.72048(15) 0.47241(16) 0.33025(15) 0.0408(5) Uani 1 1 d . . .
O13 O 0.8639(3) 0.9928(3) 0.4593(3) 0.1046(16) Uani 1 1 d . . .
O14 O 0.6768(2) 0.3344(2) 0.4343(2) 0.0750(10) Uani 1 1 d . . .
C1 C 0.76293(15) 0.25618(17) 0.23566(15) 0.0192(4) Uani 1 1 d . . .
C2 C 0.70733(18) 0.3112(2) 0.18427(17) 0.0281(5) Uani 1 1 d . . .
H2 H 0.7298 0.3644 0.1658 0.034 Uiso 1 1 calc R . .
C3 C 0.6184(2) 0.2866(3) 0.1606(2) 0.0386(7) Uani 1 1 d . . .
H3 H 0.5811 0.3236 0.1266 0.046 Uiso 1 1 calc R . .
C4 C 0.5854(2) 0.2074(3) 0.1874(2) 0.0439(8) Uani 1 1 d . . .
H4 H 0.5258 0.1911 0.1712 0.053 Uiso 1 1 calc R . .
C5 C 0.6401(2) 0.1520(3) 0.2380(2) 0.0427(8) Uani 1 1 d . . .
H5 H 0.6175 0.0984 0.2554 0.051 Uiso 1 1 calc R . .
C6 C 0.72912(18) 0.17676(19) 0.26308(18) 0.0292(6) Uani 1 1 d . . .
H6 H 0.7658 0.1402 0.2980 0.035 Uiso 1 1 calc R . .


_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
Mo1 O2 1.6999(18) 1_455 ?
Mo1 O3 1.7231(18) . ?
Mo1 O1 1.9044(7) . ?
Mo1 O6 1.9377(18) . ?
Mo1 O4 2.2882(16) 1_455 ?
Mo1 O5 2.3425(16) 2_655 ?
Mo2 O10 1.7044(18) . ?
Mo2 O8 1.7159(19) 1_455 ?
Mo2 O6 1.9287(17) . ?
Mo2 O7 1.9310(17) . ?
Mo2 O5 2.2105(16) 2_655 ?
Mo2 O9 2.3560(17) 1_455 ?
Mo3 O11 1.7165(19) 1_455 ?
Mo3 O11 1.7165(19) 2_655 ?
Mo3 O7 1.9018(17) . ?
Mo3 O7 1.9018(17) 2 ?
Mo3 O9 2.3573(17) 1_455 ?
Mo3 O9 2.3573(17) 2_655 ?
P O4 1.5122(18) . ?
P O9 1.5336(17) . ?
P O5 1.5439(17) . ?
P C1 1.788(2) . ?
O1 Mo1 1.9044(7) 2 ?
O2 Mo1 1.6999(18) 1_655 ?
O4 Mo1 2.2882(16) 1_655 ?
O5 Mo2 2.2105(16) 2_655 ?
O5 Mo1 2.3425(16) 2_655 ?
O8 Mo2 1.7159(19) 1_655 ?
O9 Mo2 2.3560(17) 1_655 ?
O9 Mo3 2.3573(17) 1_655 ?
O11 Mo3 1.7165(19) 1_655 ?
C1 C6 1.388(4) . ?
C1 C2 1.391(4) . ?
C2 C3 1.387(4) . ?
C3 C4 1.376(5) . ?
C4 C5 1.382(5) . ?
C5 C6 1.393(4) . ?

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
O2 Mo1 O3 102.46(10) 1_455 . ?
O2 Mo1 O1 103.13(9) 1_455 . ?
O3 Mo1 O1 99.25(7) . . ?
O2 Mo1 O6 99.75(9) 1_455 . ?
O3 Mo1 O6 100.93(8) . . ?
O1 Mo1 O6 145.26(9) . . ?
O2 Mo1 O4 85.38(8) 1_455 1_455 ?
O3 Mo1 O4 172.11(8) . 1_455 ?
O1 Mo1 O4 79.60(6) . 1_455 ?
O6 Mo1 O4 76.56(7) . 1_455 ?
O2 Mo1 O5 167.49(8) 1_455 2_655 ?
O3 Mo1 O5 86.34(8) . 2_655 ?
O1 Mo1 O5 83.93(7) . 2_655 ?
O6 Mo1 O5 69.53(6) . 2_655 ?
O4 Mo1 O5 85.77(6) 1_455 2_655 ?
O10 Mo2 O8 104.43(10) . 1_455 ?
O10 Mo2 O6 99.08(8) . . ?
O8 Mo2 O6 98.02(9) 1_455 . ?
O10 Mo2 O7 96.21(8) . . ?
O8 Mo2 O7 100.53(9) 1_455 . ?
O6 Mo2 O7 152.15(7) . . ?
O10 Mo2 O5 95.03(8) . 2_655 ?
O8 Mo2 O5 159.65(8) 1_455 2_655 ?
O6 Mo2 O5 72.68(7) . 2_655 ?
O7 Mo2 O5 82.93(7) . 2_655 ?
O10 Mo2 O9 163.65(8) . 1_455 ?
O8 Mo2 O9 89.14(8) 1_455 1_455 ?
O6 Mo2 O9 87.78(6) . 1_455 ?
O7 Mo2 O9 71.99(6) . 1_455 ?
O5 Mo2 O9 72.74(6) 2_655 1_455 ?
O11 Mo3 O11 104.37(15) 1_455 2_655 ?
O11 Mo3 O7 102.71(9) 1_455 . ?
O11 Mo3 O7 98.98(9) 2_655 . ?
O11 Mo3 O7 98.98(9) 1_455 2 ?
O11 Mo3 O7 102.71(9) 2_655 2 ?
O7 Mo3 O7 144.27(10) . 2 ?
O11 Mo3 O9 87.56(8) 1_455 1_455 ?
O11 Mo3 O9 166.79(8) 2_655 1_455 ?
O7 Mo3 O9 72.42(6) . 1_455 ?
O7 Mo3 O9 80.58(7) 2 1_455 ?
O11 Mo3 O9 166.79(8) 1_455 2_655 ?
O11 Mo3 O9 87.56(8) 2_655 2_655 ?
O7 Mo3 O9 80.58(7) . 2_655 ?
O7 Mo3 O9 72.42(6) 2 2_655 ?
O9 Mo3 O9 81.22(8) 1_455 2_655 ?
O4 P O9 111.97(10) . . ?
O4 P O5 108.45(10) . . ?
O9 P O5 111.71(9) . . ?
O4 P C1 109.18(10) . . ?
O9 P C1 108.28(11) . . ?
O5 P C1 107.11(10) . . ?
Mo1 O1 Mo1 148.68(14) . 2 ?
P O4 Mo1 119.60(9) . 1_655 ?
P O5 Mo2 129.45(10) . 2_655 ?
P O5 Mo1 134.21(10) . 2_655 ?
Mo2 O5 Mo1 95.80(6) 2_655 2_655 ?
Mo2 O6 Mo1 121.86(8) . . ?
Mo3 O7 Mo2 123.81(9) . . ?
P O9 Mo2 126.55(10) . 1_655 ?
P O9 Mo3 125.59(10) . 1_655 ?
Mo2 O9 Mo3 91.68(6) 1_655 1_655 ?
C6 C1 C2 119.8(2) . . ?
C6 C1 P 121.6(2) . . ?
C2 C1 P 118.6(2) . . ?
C3 C2 C1 120.0(3) . . ?
C4 C3 C2 119.9(3) . . ?
C3 C4 C5 120.6(3) . . ?
C4 C5 C6 119.9(3) . . ?
C1 C6 C5 119.8(3) . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        28.37
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.017
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.098
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cs4(MoO3)5(O3PCH2Ph)2-3H2O
_database_code_depnum_ccdc_archive 'CCDC 1568788'
_audit_update_record             
;
2017-10-16 deposited with the CCDC.
2017-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H20 Cs4 Mo5 O24 P2'
_chemical_formula_sum            'C14 H20 Cs4 Mo5 O24 P2'
_chemical_formula_weight         1645.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
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'
Mo Mo -1.6832 0.6857 '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           Triclinic
_symmetry_space_group_name_H-M   p-1
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5867(2)
_cell_length_b                   11.4057(2)
_cell_length_c                   15.5112(3)
_cell_angle_alpha                80.9740(10)
_cell_angle_beta                 86.4900(10)
_cell_angle_gamma                76.2100(10)
_cell_volume                     1795.89(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7447
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      28.47


_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.043
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1512
_exptl_absorpt_coefficient_mu    5.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3217
_exptl_absorpt_correction_T_max  0.5914
_exptl_absorpt_process_details   SADABS(Bruker,2004)

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker ApexII ccd area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24158
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         28.71
_reflns_number_total             7849
_reflns_number_gt                6866
_reflns_threshold_expression     >2sigma(I)



_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 > 2sigma(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)+(0.0457P)²+28.4864P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7849
_refine_ls_number_parameters     457
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1201
_refine_ls_wR_factor_gt          0.1156
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.63944(6) 0.08472(5) 0.89384(4) 0.01898(13) Uani 1 1 d . . .
Mo2 Mo 0.89956(6) 0.05722(5) 0.75343(4) 0.02137(14) Uani 1 1 d . . .
Mo3 Mo 0.91938(6) 0.33897(6) 0.65181(4) 0.02532(15) Uani 1 1 d . . .
Mo4 Mo 0.63911(6) 0.54306(5) 0.69704(4) 0.02407(15) Uani 1 1 d . . .
Mo5 Mo 0.44015(6) 0.39569(5) 0.82428(4) 0.02115(14) Uani 1 1 d . . .
P1 P 0.78014(18) 0.31956(15) 0.86015(12) 0.0190(4) Uani 1 1 d . . .
P2 P 0.61753(18) 0.24998(16) 0.67165(11) 0.0203(4) Uani 1 1 d . . .
Cs1 Cs 0.87973(16) 0.72940(12) 0.60981(10) 0.0487(3) Uani 0.50 1 d P . .
Cs2 Cs 0.29328(5) 0.12767(5) 0.79051(4) 0.03597(14) Uani 1 1 d . . .
Cs3 Cs 0.48673(7) 0.72295(5) 0.91828(4) 0.04269(15) Uani 1 1 d . . .
Cs4 Cs 0.0000 0.0000 0.0000 0.0630(3) Uani 1 2 d S . .
Cs5 Cs 0.72296(12) 0.49938(12) 0.40703(7) 0.1073(4) Uani 1 1 d . . .
O1 O 0.5005(5) 0.2290(4) 0.8798(3) 0.0222(10) Uani 1 1 d . . .
O2 O 0.5664(5) 0.9862(5) 0.8541(4) 0.0286(12) Uani 1 1 d . . .
O3 O 0.6414(6) 0.0353(5) 0.0035(3) 0.0292(12) Uani 1 1 d . . .
O4 O 0.7407(5) 0.2269(4) 0.9307(3) 0.0231(10) Uani 1 1 d . . .
O5 O 0.6918(5) 0.1524(4) 0.7431(3) 0.0227(10) Uani 1 1 d . . .
O6 O 0.8174(5) 0.0189(4) 0.8642(3) 0.0222(10) Uani 1 1 d . . .
O7 O 0.9182(5) 0.1711(5) 0.6512(3) 0.0273(11) Uani 1 1 d . . .
O9 O 0.8810(5) 0.2582(4) 0.7954(3) 0.0233(10) Uani 1 1 d . . .
O8 O 0.0553(5) 0.0186(5) 0.7919(4) 0.0346(13) Uani 1 1 d . . .
O10 O 0.8876(6) 0.9382(5) 0.7032(4) 0.0375(14) Uani 1 1 d . . .
O11 O 0.0746(6) 0.3313(6) 0.6799(4) 0.0398(14) Uani 1 1 d . . .
O12 O 0.9227(6) 0.3827(6) 0.5414(4) 0.0428(15) Uani 1 1 d . . .
O13 O 0.8280(5) 0.4855(5) 0.6918(4) 0.0299(12) Uani 1 1 d . . .
O14 O 0.6075(7) 0.6078(6) 0.5917(4) 0.0411(15) Uani 1 1 d . . .
O15 O 0.6447(6) 0.6618(5) 0.7499(4) 0.0388(14) Uani 1 1 d . . .
O16 O 0.6893(5) 0.3532(5) 0.6426(3) 0.0240(11) Uani 1 1 d . . .
O17 O 0.6575(5) 0.3983(4) 0.8113(3) 0.0236(11) Uani 1 1 d . . .
O18 O 0.4671(5) 0.5247(5) 0.7330(4) 0.0287(12) Uani 1 1 d . . .
O19 O 0.4300(6) 0.4679(5) 0.9145(4) 0.0335(13) Uani 1 1 d . . .
O20 O 0.2814(5) 0.4019(5) 0.8064(4) 0.0321(12) Uani 1 1 d . . .
O21 O 0.4803(5) 0.2986(5) 0.7057(3) 0.0245(11) Uani 1 1 d . . .
O22 O 0.0591(11) 0.8795(12) 0.5203(6) 0.097(4) Uani 1 1 d . . .
O23 O 0.161(3) 0.718(3) 0.658(2) 0.136(11) Uani 0.50 1 d P . .
O24 O 0.2419(17) 0.7991(16) 0.8062(14) 0.078(6) Uani 0.50 1 d P . .
O25 O 0.9548(19) 0.6950(18) 0.6467(14) 0.162(7) Uani 1 1 d . . .
C1 C 0.9477(7) 0.3671(6) 0.9738(5) 0.0228(14) Uani 1 1 d . . .
C2 C 0.0733(9) 0.3197(9) 0.9474(6) 0.038(2) Uani 1 1 d . . .
H2 H 0.0944 0.3244 0.8881 0.046 Uiso 1 1 calc R . .
C3 C 0.1691(10) 0.2648(9) 0.0078(8) 0.050(3) Uani 1 1 d . . .
H3 H 0.2534 0.2327 -0.0115 0.059 Uiso 1 1 calc R . .
C4 C 0.1406(11) 0.2576(9) 0.0949(7) 0.052(3) Uani 1 1 d . . .
H4 H 0.2044 0.2194 0.1353 0.062 Uiso 1 1 calc R . .
C5 C 0.0169(12) 0.3073(11) 0.1225(7) 0.055(3) Uani 1 1 d . . .
H5 H -0.0028 0.3048 0.1819 0.066 Uiso 1 1 calc R . .
C6 C 0.9204(10) 0.3617(10) 0.0622(6) 0.045(2) Uani 1 1 d . . .
H6 H 0.8366 0.3947 0.0817 0.054 Uiso 1 1 calc R . .
C7 C 0.8446(8) 0.4258(6) 0.9091(5) 0.0272(16) Uani 1 1 d . . .
H7A H 0.8801 0.4778 0.8631 0.033 Uiso 1 1 calc R . .
H7B H 0.7737 0.4776 0.9379 0.033 Uiso 1 1 calc R . .
C8 C 0.5072(8) 0.0987(8) 0.5922(5) 0.0308(17) Uani 1 1 d . . .
C9 C 0.5378(10) 0.9813(8) 0.6390(6) 0.042(2) Uani 1 1 d . . .
H9 H 0.6201 0.9498 0.6621 0.051 Uiso 1 1 calc R . .
C10 C 0.4457(12) 0.9113(9) 0.6513(7) 0.054(3) Uani 1 1 d . . .
H10 H 0.4670 0.8329 0.6824 0.065 Uiso 1 1 calc R . .
C11 C 0.3235(12) 0.9564(11) 0.6180(8) 0.057(3) Uani 1 1 d . . .
H11 H 0.2624 0.9088 0.6263 0.068 Uiso 1 1 calc R . .
C12 C 0.2921(11) 0.0726(12) 0.5721(8) 0.057(3) Uani 1 1 d . . .
H12 H 0.2089 0.1043 0.5505 0.069 Uiso 1 1 calc R . .
C13 C 0.3847(10) 0.1426(9) 0.5581(6) 0.046(2) Uani 1 1 d . . .
H13 H 0.3637 0.2198 0.5253 0.055 Uiso 1 1 calc R . .
C14 C 0.6052(9) 0.1774(8) 0.5787(5) 0.0327(18) Uani 1 1 d . . .
H14A H 0.5807 0.2398 0.5285 0.039 Uiso 1 1 calc R . .
H14B H 0.6898 0.1273 0.5657 0.039 Uiso 1 1 calc R . .


_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
Mo1 O3 1.706(5) 1_556 ?
Mo1 O2 1.711(5) 1_545 ?
Mo1 O6 1.911(5) . ?
Mo1 O1 1.922(5) . ?
Mo1 O4 2.302(5) . ?
Mo1 O5 2.418(5) . ?
Mo1 Cs3 3.9015(8) 2_667 ?
Mo1 Cs2 3.9819(8) . ?
Mo1 Cs4 4.0900(6) 1_656 ?
Mo2 O10 1.700(6) 1_545 ?
Mo2 O8 1.720(6) 1_655 ?
Mo2 O6 1.914(5) . ?
Mo2 O7 1.917(5) . ?
Mo2 O5 2.212(5) . ?
Mo2 O9 2.440(5) . ?
Mo2 Cs4 3.9457(6) 1_656 ?
Mo3 O11 1.704(6) 1_655 ?
Mo3 O12 1.707(6) . ?
Mo3 O13 1.896(6) . ?
Mo3 O7 1.920(5) . ?
Mo3 O9 2.324(5) . ?
Mo3 O16 2.414(5) . ?
Mo3 Cs1 4.3200(15) . ?
Mo3 Cs5 4.3658(10) . ?
Mo4 O14 1.702(6) . ?
Mo4 O15 1.703(6) . ?
Mo4 O18 1.921(6) . ?
Mo4 O13 1.951(6) . ?
Mo4 O17 2.208(5) . ?
Mo4 O16 2.378(5) . ?
Mo4 Cs1 3.7542(15) . ?
Mo4 Cs3 4.3060(9) . ?
Mo4 Cs5 4.4069(12) 2_666 ?
Mo5 O20 1.703(6) . ?
Mo5 O19 1.717(6) . ?
Mo5 O1 1.934(5) . ?
Mo5 O18 1.936(5) . ?
Mo5 O21 2.261(5) . ?
Mo5 O17 2.304(5) . ?
Mo5 Cs2 3.8607(8) . ?
Mo5 Cs5 3.9641(10) 2_666 ?
Mo5 Cs3 4.0694(8) 2_667 ?
Mo5 Cs3 4.3559(8) . ?
P1 O4 1.510(5) . ?
P1 O9 1.540(6) . ?
P1 O17 1.555(5) . ?
P1 C7 1.805(7) . ?
P1 Cs4 4.1834(17) 1_656 ?
P2 O21 1.520(6) . ?
P2 O16 1.544(5) . ?
P2 O5 1.545(5) . ?
P2 C14 1.797(8) . ?
P2 Cs5 4.146(2) 2_666 ?
P2 Cs2 4.222(2) . ?
Cs1 O25 0.97(2) . ?
Cs1 O22 2.991(10) 1_655 ?
Cs1 O10 2.995(6) . ?
Cs1 O13 3.031(5) . ?
Cs1 O23 3.09(3) 1_655 ?
Cs1 O12 3.252(7) 2_766 ?
Cs1 O15 3.351(7) . ?
Cs1 O14 3.527(7) . ?
Cs1 C12 3.612(12) 2_666 ?
Cs1 C13 3.808(9) 2_666 ?
Cs2 O8 3.062(6) . ?
Cs2 O2 3.093(6) 1_545 ?
Cs2 O20 3.148(6) . ?
Cs2 O1 3.186(5) . ?
Cs2 O21 3.188(5) . ?
Cs2 O11 3.221(6) . ?
Cs2 O3 3.455(5) 2_656 ?
Cs2 C11 3.510(11) 1_545 ?
Cs2 C12 3.542(11) . ?
Cs2 C10 3.565(10) 1_545 ?
Cs2 C13 3.664(11) . ?
Cs2 C9 3.665(10) 1_545 ?
Cs3 O24 3.083(17) . ?
Cs3 O15 3.097(7) . ?
Cs3 O19 3.118(6) . ?
Cs3 O19 3.137(6) 2_667 ?
Cs3 O3 3.159(6) 2_666 ?
Cs3 O4 3.269(5) 2_667 ?
Cs3 O1 3.279(5) 2_667 ?
Cs3 O2 3.299(5) . ?
Cs3 Mo1 3.9015(8) 2_667 ?
Cs3 Mo5 4.0694(8) 2_667 ?
Cs4 O6 2.895(5) 2_656 ?
Cs4 O6 2.895(5) 1_454 ?
Cs4 O8 3.229(6) 2_556 ?
Cs4 O8 3.229(6) 1_554 ?
Cs4 O4 3.389(5) 2_656 ?
Cs4 O4 3.389(5) 1_454 ?
Cs4 O3 3.719(6) 2_655 ?
Cs4 O3 3.719(6) 1_455 ?
Cs4 C2 3.860(10) 1_554 ?
Cs4 C2 3.860(10) 2_556 ?
Cs4 C3 3.880(10) . ?
Cs4 C3 3.880(10) 2 ?
Cs5 O23 2.80(3) 2_666 ?
Cs5 O12 2.986(6) . ?
Cs5 O21 3.135(5) 2_666 ?
Cs5 O18 3.135(5) 2_666 ?
Cs5 O11 3.308(6) 2_666 ?
Cs5 O20 3.325(6) 2_666 ?
Cs5 O14 3.346(7) . ?
Cs5 O25 3.725(19) 2_766 ?
Cs5 O16 3.804(5) . ?
Cs5 Mo5 3.9641(10) 2_666 ?
Cs5 P2 4.146(2) 2_666 ?
O1 Cs3 3.279(5) 2_667 ?
O2 Mo1 1.711(5) 1_565 ?
O2 Cs2 3.093(6) 1_565 ?
O3 Mo1 1.706(5) 1_554 ?
O3 Cs3 3.159(6) 2_666 ?
O3 Cs2 3.455(5) 2_656 ?
O3 Cs4 3.719(6) 1_655 ?
O4 Cs3 3.269(5) 2_667 ?
O4 Cs4 3.389(5) 1_656 ?
O6 Cs4 2.895(5) 1_656 ?
O8 Mo2 1.720(6) 1_455 ?
O8 Cs4 3.229(6) 1_556 ?
O10 Mo2 1.700(6) 1_565 ?
O11 Mo3 1.704(6) 1_455 ?
O11 Cs5 3.308(6) 2_666 ?
O12 Cs1 3.252(7) 2_766 ?
O18 Cs5 3.135(5) 2_666 ?
O19 Cs3 3.137(6) 2_667 ?
O20 Cs5 3.325(6) 2_666 ?
O21 Cs5 3.135(5) 2_666 ?
O22 Cs1 2.991(9) 1_455 ?
O23 Cs5 2.80(3) 2_666 ?
O23 Cs1 3.09(3) 1_455 ?
O25 Cs5 3.725(19) 2_766 ?
C1 C2 1.373(12) 1_655 ?
C1 C6 1.379(12) 1_556 ?
C1 C7 1.491(10) . ?
C2 C1 1.373(12) 1_455 ?
C2 C3 1.389(13) 1_556 ?
C2 Cs4 3.860(10) 1_556 ?
C3 C4 1.361(16) . ?
C3 C2 1.389(13) 1_554 ?
C4 C5 1.369(17) . ?
C5 C6 1.391(14) 1_455 ?
C6 C1 1.379(12) 1_554 ?
C6 C5 1.391(14) 1_655 ?
C8 C13 1.381(12) . ?
C8 C9 1.394(12) 1_545 ?
C8 C14 1.511(11) . ?
C9 C10 1.387(15) . ?
C9 C8 1.394(12) 1_565 ?
C9 Cs2 3.665(10) 1_565 ?
C10 C11 1.373(17) . ?
C10 Cs2 3.565(10) 1_565 ?
C11 C12 1.376(17) 1_565 ?
C11 Cs2 3.510(11) 1_565 ?
C12 C11 1.376(17) 1_545 ?
C12 C13 1.392(15) . ?
C12 Cs1 3.612(12) 2_666 ?
C13 Cs1 3.808(9) 2_666 ?

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
O3 Mo1 O2 103.0(3) 1_556 1_545 ?
O3 Mo1 O6 99.5(2) 1_556 . ?
O2 Mo1 O6 100.4(2) 1_545 . ?
O3 Mo1 O1 104.4(2) 1_556 . ?
O2 Mo1 O1 99.5(2) 1_545 . ?
O6 Mo1 O1 144.3(2) . . ?
O3 Mo1 O4 83.6(2) 1_556 . ?
O2 Mo1 O4 173.4(2) 1_545 . ?
O6 Mo1 O4 77.8(2) . . ?
O1 Mo1 O4 79.0(2) . . ?
O3 Mo1 O5 166.1(2) 1_556 . ?
O2 Mo1 O5 86.1(2) 1_545 . ?
O6 Mo1 O5 68.14(19) . . ?
O1 Mo1 O5 84.03(19) . . ?
O4 Mo1 O5 87.30(17) . . ?
O3 Mo1 Cs3 52.25(18) 1_556 2_667 ?
O2 Mo1 Cs3 127.7(2) 1_545 2_667 ?
O6 Mo1 Cs3 126.23(15) . 2_667 ?
O1 Mo1 Cs3 57.01(15) . 2_667 ?
O4 Mo1 Cs3 56.81(14) . 2_667 ?
O5 Mo1 Cs3 129.31(12) . 2_667 ?
O3 Mo1 Cs2 113.4(2) 1_556 . ?
O2 Mo1 Cs2 47.44(19) 1_545 . ?
O6 Mo1 Cs2 137.24(15) . . ?
O1 Mo1 Cs2 52.12(15) . . ?
O4 Mo1 Cs2 130.39(12) . . ?
O5 Mo1 Cs2 80.54(12) . . ?
Cs3 Mo1 Cs2 96.002(19) 2_667 . ?
O3 Mo1 Cs4 65.4(2) 1_556 1_656 ?
O2 Mo1 Cs4 126.28(19) 1_545 1_656 ?
O6 Mo1 Cs4 39.85(15) . 1_656 ?
O1 Mo1 Cs4 134.08(15) . 1_656 ?
O4 Mo1 Cs4 55.97(12) . 1_656 ?
O5 Mo1 Cs4 100.74(12) . 1_656 ?
Cs3 Mo1 Cs4 88.004(15) 2_667 1_656 ?
Cs2 Mo1 Cs4 173.647(18) . 1_656 ?
O10 Mo2 O8 104.9(3) 1_545 1_655 ?
O10 Mo2 O6 101.1(3) 1_545 . ?
O8 Mo2 O6 95.5(3) 1_655 . ?
O10 Mo2 O7 98.4(3) 1_545 . ?
O8 Mo2 O7 100.9(3) 1_655 . ?
O6 Mo2 O7 150.4(2) . . ?
O10 Mo2 O5 95.9(3) 1_545 . ?
O8 Mo2 O5 157.9(3) 1_655 . ?
O6 Mo2 O5 72.84(19) . . ?
O7 Mo2 O5 83.1(2) . . ?
O10 Mo2 O9 165.3(2) 1_545 . ?
O8 Mo2 O9 87.2(2) 1_655 . ?
O6 Mo2 O9 85.69(19) . . ?
O7 Mo2 O9 70.8(2) . . ?
O5 Mo2 O9 73.51(18) . . ?
O10 Mo2 Cs4 120.1(2) 1_545 1_656 ?
O8 Mo2 Cs4 53.3(2) 1_655 1_656 ?
O6 Mo2 Cs4 44.07(15) . 1_656 ?
O7 Mo2 Cs4 136.84(16) . 1_656 ?
O5 Mo2 Cs4 109.40(13) . 1_656 ?
O9 Mo2 Cs4 73.70(11) . 1_656 ?
O11 Mo3 O12 102.9(3) 1_655 . ?
O11 Mo3 O13 101.6(3) 1_655 . ?
O12 Mo3 O13 101.8(3) . . ?
O11 Mo3 O7 103.0(3) 1_655 . ?
O12 Mo3 O7 97.8(3) . . ?
O13 Mo3 O7 144.1(2) . . ?
O11 Mo3 O9 87.8(3) 1_655 . ?
O12 Mo3 O9 167.6(3) . . ?
O13 Mo3 O9 81.8(2) . . ?
O7 Mo3 O9 73.5(2) . . ?
O11 Mo3 O16 168.5(3) 1_655 . ?
O12 Mo3 O16 87.9(3) . . ?
O13 Mo3 O16 71.8(2) . . ?
O7 Mo3 O16 79.1(2) . . ?
O9 Mo3 O16 81.91(17) . . ?
O11 Mo3 Cs1 85.1(2) 1_655 . ?
O12 Mo3 Cs1 73.4(2) . . ?
O13 Mo3 Cs1 37.06(17) . . ?
O7 Mo3 Cs1 169.30(16) . . ?
O9 Mo3 Cs1 114.19(13) . . ?
O16 Mo3 Cs1 94.29(12) . . ?
O11 Mo3 Cs5 129.5(2) 1_655 . ?
O12 Mo3 Cs5 28.8(2) . . ?
O13 Mo3 Cs5 84.48(17) . . ?
O7 Mo3 Cs5 99.32(16) . . ?
O9 Mo3 Cs5 142.23(13) . . ?
O16 Mo3 Cs5 60.37(12) . . ?
Cs1 Mo3 Cs5 70.02(3) . . ?
O14 Mo4 O15 104.6(3) . . ?
O14 Mo4 O18 98.3(3) . . ?
O15 Mo4 O18 99.2(3) . . ?
O14 Mo4 O13 101.4(3) . . ?
O15 Mo4 O13 93.5(3) . . ?
O18 Mo4 O13 153.0(2) . . ?
O14 Mo4 O17 156.3(3) . . ?
O15 Mo4 O17 98.4(3) . . ?
O18 Mo4 O17 72.2(2) . . ?
O13 Mo4 O17 82.5(2) . . ?
O14 Mo4 O16 85.9(3) . . ?
O15 Mo4 O16 163.6(2) . . ?
O18 Mo4 O16 91.5(2) . . ?
O13 Mo4 O16 71.8(2) . . ?
O17 Mo4 O16 73.00(18) . . ?
O14 Mo4 Cs1 69.1(2) . . ?
O15 Mo4 Cs1 63.2(2) . . ?
O18 Mo4 Cs1 152.89(15) . . ?
O13 Mo4 Cs1 53.49(16) . . ?
O17 Mo4 Cs1 128.09(13) . . ?
O16 Mo4 Cs1 110.65(13) . . ?
O14 Mo4 Cs3 123.4(2) . . ?
O15 Mo4 Cs3 36.1(2) . . ?
O18 Mo4 Cs3 66.94(17) . . ?
O13 Mo4 Cs3 115.18(17) . . ?
O17 Mo4 Cs3 73.76(14) . . ?
O16 Mo4 Cs3 144.62(12) . . ?
Cs1 Mo4 Cs3 99.20(3) . . ?
O14 Mo4 Cs5 64.1(2) . 2_666 ?
O15 Mo4 Cs5 122.7(2) . 2_666 ?
O18 Mo4 Cs5 38.33(17) . 2_666 ?
O13 Mo4 Cs5 142.83(17) . 2_666 ?
O17 Mo4 Cs5 98.71(13) . 2_666 ?
O16 Mo4 Cs5 73.08(12) . 2_666 ?
Cs1 Mo4 Cs5 132.68(3) . 2_666 ?
Cs3 Mo4 Cs5 100.52(3) . 2_666 ?
O20 Mo5 O19 102.7(3) . . ?
O20 Mo5 O1 102.0(2) . . ?
O19 Mo5 O1 98.9(2) . . ?
O20 Mo5 O18 98.8(2) . . ?
O19 Mo5 O18 100.5(3) . . ?
O1 Mo5 O18 147.6(2) . . ?
O20 Mo5 O21 84.4(2) . . ?
O19 Mo5 O21 172.9(2) . . ?
O1 Mo5 O21 79.7(2) . . ?
O18 Mo5 O21 77.8(2) . . ?
O20 Mo5 O17 165.8(2) . . ?
O19 Mo5 O17 88.2(3) . . ?
O1 Mo5 O17 85.13(19) . . ?
O18 Mo5 O17 69.8(2) . . ?
O21 Mo5 O17 84.81(19) . . ?
O20 Mo5 Cs2 53.12(19) . . ?
O19 Mo5 Cs2 129.1(2) . . ?
O1 Mo5 Cs2 55.33(15) . . ?
O18 Mo5 Cs2 124.83(17) . . ?
O21 Mo5 Cs2 55.64(14) . . ?
O17 Mo5 Cs2 125.87(13) . . ?
O20 Mo5 Cs5 56.0(2) . 2_666 ?
O19 Mo5 Cs5 131.88(19) . 2_666 ?
O1 Mo5 Cs5 126.00(15) . 2_666 ?
O18 Mo5 Cs5 51.12(16) . 2_666 ?
O21 Mo5 Cs5 52.15(13) . 2_666 ?
O17 Mo5 Cs5 109.90(12) . 2_666 ?
Cs2 Mo5 Cs5 75.85(2) . 2_666 ?
O20 Mo5 Cs3 109.1(2) . 2_667 ?
O19 Mo5 Cs3 46.21(19) . 2_667 ?
O1 Mo5 Cs3 52.64(15) . 2_667 ?
O18 Mo5 Cs3 139.83(17) . 2_667 ?
O21 Mo5 Cs3 131.93(13) . 2_667 ?
O17 Mo5 Cs3 85.02(12) . 2_667 ?
Cs2 Mo5 Cs3 95.224(18) . 2_667 ?
Cs5 Mo5 Cs3 165.07(3) 2_666 2_667 ?
O20 Mo5 Cs3 111.8(2) . . ?
O19 Mo5 Cs3 35.3(2) . . ?
O1 Mo5 Cs3 126.64(15) . . ?
O18 Mo5 Cs3 65.59(17) . . ?
O21 Mo5 Cs3 141.51(14) . . ?
O17 Mo5 Cs3 72.05(13) . . ?
Cs2 Mo5 Cs3 160.42(2) . . ?
Cs5 Mo5 Cs3 107.18(3) 2_666 . ?
Cs3 Mo5 Cs3 77.286(16) 2_667 . ?
O4 P1 O9 111.7(3) . . ?
O4 P1 O17 109.6(3) . . ?
O9 P1 O17 110.5(3) . . ?
O4 P1 C7 109.7(3) . . ?
O9 P1 C7 110.1(4) . . ?
O17 P1 C7 105.1(3) . . ?
O4 P1 Cs4 49.0(2) . 1_656 ?
O9 P1 Cs4 73.06(19) . 1_656 ?
O17 P1 Cs4 154.2(2) . 1_656 ?
C7 P1 Cs4 97.1(2) . 1_656 ?
O21 P2 O16 111.9(3) . . ?
O21 P2 O5 108.7(3) . . ?
O16 P2 O5 111.6(3) . . ?
O21 P2 C14 107.7(4) . . ?
O16 P2 C14 108.5(3) . . ?
O5 P2 C14 108.3(4) . . ?
O21 P2 Cs5 39.90(19) . 2_666 ?
O16 P2 Cs5 87.3(2) . 2_666 ?
O5 P2 Cs5 148.6(2) . 2_666 ?
C14 P2 Cs5 87.5(3) . 2_666 ?
O21 P2 Cs2 39.0(2) . . ?
O16 P2 Cs2 150.6(2) . . ?
O5 P2 Cs2 82.6(2) . . ?
C14 P2 Cs2 89.8(3) . . ?
Cs5 P2 Cs2 70.17(4) 2_666 . ?
O25 Cs1 O22 81.6(12) . 1_655 ?
O25 Cs1 O10 78.1(10) . . ?
O22 Cs1 O10 67.9(2) 1_655 . ?
O25 Cs1 O13 77.8(11) . . ?
O22 Cs1 O13 150.7(3) 1_655 . ?
O10 Cs1 O13 126.47(17) . . ?
O25 Cs1 O23 29.2(14) . 1_655 ?
O22 Cs1 O23 52.4(7) 1_655 1_655 ?
O10 Cs1 O23 69.5(5) . 1_655 ?
O13 Cs1 O23 105.1(7) . 1_655 ?
O25 Cs1 O12 83.3(11) . 2_766 ?
O22 Cs1 O12 62.4(2) 1_655 2_766 ?
O10 Cs1 O12 128.78(18) . 2_766 ?
O13 Cs1 O12 94.54(17) . 2_766 ?
O23 Cs1 O12 71.1(5) 1_655 2_766 ?
O25 Cs1 O15 99.3(12) . . ?
O22 Cs1 O15 156.8(2) 1_655 . ?
O10 Cs1 O15 89.42(17) . . ?
O13 Cs1 O15 49.08(15) . . ?
O23 Cs1 O15 125.7(6) 1_655 . ?
O12 Cs1 O15 140.88(16) 2_766 . ?
O25 Cs1 O14 128.1(12) . . ?
O22 Cs1 O14 146.8(2) 1_655 . ?
O10 Cs1 O14 126.56(18) . . ?
O13 Cs1 O14 50.46(14) . . ?
O23 Cs1 O14 155.0(6) 1_655 . ?
O12 Cs1 O14 102.41(17) 2_766 . ?
O15 Cs1 O14 46.04(15) . . ?
O25 Cs1 C12 154.4(12) . 2_666 ?
O22 Cs1 C12 72.8(3) 1_655 2_666 ?
O10 Cs1 C12 93.0(2) . 2_666 ?
O13 Cs1 C12 125.3(2) . 2_666 ?
O23 Cs1 C12 125.2(7) 1_655 2_666 ?
O12 Cs1 C12 83.9(2) 2_766 2_666 ?
O15 Cs1 C12 104.6(2) . 2_666 ?
O14 Cs1 C12 76.4(2) . 2_666 ?
O25 Cs1 Mo4 103.9(12) . . ?
O22 Cs1 Mo4 173.48(19) 1_655 . ?
O10 Cs1 Mo4 116.40(13) . . ?
O13 Cs1 Mo4 31.16(11) . . ?
O23 Cs1 Mo4 133.0(7) 1_655 . ?
O12 Cs1 Mo4 114.26(13) 2_766 . ?
O15 Cs1 Mo4 26.98(10) . . ?
O14 Cs1 Mo4 26.80(9) . . ?
C12 Cs1 Mo4 101.60(18) 2_666 . ?
O25 Cs1 C13 173.0(12) . 2_666 ?
O22 Cs1 C13 93.8(3) 1_655 2_666 ?
O10 Cs1 C13 105.2(2) . 2_666 ?
O13 Cs1 C13 104.43(19) . 2_666 ?
O23 Cs1 C13 145.9(7) 1_655 2_666 ?
O12 Cs1 C13 89.9(2) 2_766 2_666 ?
O15 Cs1 C13 87.0(2) . 2_666 ?
O14 Cs1 C13 54.99(18) . 2_666 ?
C12 Cs1 C13 21.4(2) 2_666 2_666 ?
Mo4 Cs1 C13 80.39(16) . 2_666 ?
O25 Cs1 Mo3 73.7(11) . . ?
O22 Cs1 Mo3 130.5(3) 1_655 . ?
O10 Cs1 Mo3 142.07(13) . . ?
O13 Cs1 Mo3 22.15(11) . . ?
O23 Cs1 Mo3 95.5(6) 1_655 . ?
O12 Cs1 Mo3 72.49(12) 2_766 . ?
O15 Cs1 Mo3 70.93(10) . . ?
O14 Cs1 Mo3 59.91(10) . . ?
C12 Cs1 Mo3 122.77(19) 2_666 . ?
Mo4 Cs1 Mo3 49.47(2) . . ?
C13 Cs1 Mo3 105.75(15) 2_666 . ?
O8 Cs2 O2 125.44(14) . 1_545 ?
O8 Cs2 O20 124.69(15) . . ?
O2 Cs2 O20 104.92(14) 1_545 . ?
O8 Cs2 O1 153.86(15) . . ?
O2 Cs2 O1 52.46(13) 1_545 . ?
O20 Cs2 O1 53.06(13) . . ?
O8 Cs2 O21 153.39(14) . . ?
O2 Cs2 O21 76.01(13) 1_545 . ?
O20 Cs2 O21 50.32(15) . . ?
O1 Cs2 O21 50.13(12) . . ?
O8 Cs2 O11 73.48(15) . . ?
O2 Cs2 O11 158.95(15) 1_545 . ?
O20 Cs2 O11 63.25(15) . . ?
O1 Cs2 O11 115.57(14) . . ?
O21 Cs2 O11 83.31(14) . . ?
O8 Cs2 O3 87.68(15) . 2_656 ?
O2 Cs2 O3 55.09(14) 1_545 2_656 ?
O20 Cs2 O3 106.34(14) . 2_656 ?
O1 Cs2 O3 70.48(13) . 2_656 ?
O21 Cs2 O3 118.90(13) . 2_656 ?
O11 Cs2 O3 142.71(15) . 2_656 ?
O8 Cs2 C11 70.6(2) . 1_545 ?
O2 Cs2 C11 90.6(2) 1_545 1_545 ?
O20 Cs2 C11 135.5(2) . 1_545 ?
O1 Cs2 C11 131.7(2) . 1_545 ?
O21 Cs2 C11 96.1(2) . 1_545 ?
O11 Cs2 C11 87.6(3) . 1_545 ?
O3 Cs2 C11 116.5(2) 2_656 1_545 ?
O8 Cs2 C12 77.7(2) . . ?
O2 Cs2 C12 103.9(2) 1_545 . ?
O20 Cs2 C12 113.5(2) . . ?
O1 Cs2 C12 128.3(2) . . ?
O21 Cs2 C12 81.9(2) . . ?
O11 Cs2 C12 68.7(2) . . ?
O3 Cs2 C12 139.0(2) 2_656 . ?
C11 Cs2 C12 22.5(3) 1_545 . ?
O8 Cs2 C10 86.3(2) . 1_545 ?
O2 Cs2 C10 68.3(2) 1_545 1_545 ?
O20 Cs2 C10 137.6(2) . 1_545 ?
O1 Cs2 C10 111.9(2) . 1_545 ?
O21 Cs2 C10 88.6(2) . 1_545 ?
O11 Cs2 C10 107.7(2) . 1_545 ?
O3 Cs2 C10 102.7(2) 2_656 1_545 ?
C11 Cs2 C10 22.4(3) 1_545 1_545 ?
C12 Cs2 C10 39.1(3) . 1_545 ?
O8 Cs2 C13 99.50(19) . . ?
O2 Cs2 C13 94.71(19) 1_545 . ?
O20 Cs2 C13 97.39(19) . . ?
O1 Cs2 C13 106.63(18) . . ?
O21 Cs2 C13 59.84(18) . . ?
O11 Cs2 C13 71.0(2) . . ?
O3 Cs2 C13 145.21(18) 2_656 . ?
C11 Cs2 C13 39.0(2) 1_545 . ?
C12 Cs2 C13 22.2(2) . . ?
C10 Cs2 C13 44.7(2) 1_545 . ?
O8 Cs2 C9 107.8(2) . 1_545 ?
O2 Cs2 C9 59.29(18) 1_545 1_545 ?
O20 Cs2 C9 117.39(19) . 1_545 ?
O1 Cs2 C9 92.72(18) . 1_545 ?
O21 Cs2 C9 67.30(18) . 1_545 ?
O11 Cs2 C9 108.94(19) . 1_545 ?
O3 Cs2 C9 107.38(17) 2_656 1_545 ?
C11 Cs2 C9 39.0(2) 1_545 1_545 ?
C12 Cs2 C9 45.0(2) . 1_545 ?
C10 Cs2 C9 22.1(2) 1_545 1_545 ?
C13 Cs2 C9 38.0(2) . 1_545 ?
O24 Cs3 O15 87.3(4) . . ?
O24 Cs3 O19 80.0(4) . . ?
O15 Cs3 O19 81.61(16) . . ?
O24 Cs3 O19 134.0(3) . 2_667 ?
O15 Cs3 O19 114.74(16) . 2_667 ?
O19 Cs3 O19 65.29(18) . 2_667 ?
O24 Cs3 O3 83.0(4) . 2_666 ?
O15 Cs3 O3 135.35(15) . 2_666 ?
O19 Cs3 O3 138.29(16) . 2_666 ?
O19 Cs3 O3 102.88(14) 2_667 2_666 ?
O24 Cs3 O4 79.4(4) . 2_667 ?
O15 Cs3 O4 165.13(15) . 2_667 ?
O19 Cs3 O4 89.56(14) . 2_667 ?
O19 Cs3 O4 71.48(14) 2_667 2_667 ?
O3 Cs3 O4 49.78(13) 2_666 2_667 ?
O24 Cs3 O1 125.5(4) . 2_667 ?
O15 Cs3 O1 145.91(15) . 2_667 ?
O19 Cs3 O1 110.52(14) . 2_667 ?
O19 Cs3 O1 51.23(13) 2_667 2_667 ?
O3 Cs3 O1 52.91(13) 2_666 2_667 ?
O4 Cs3 O1 48.74(12) 2_667 2_667 ?
O24 Cs3 O2 92.3(3) . . ?
O15 Cs3 O2 80.91(15) . . ?
O19 Cs3 O2 161.23(15) . . ?
O19 Cs3 O2 129.17(14) 2_667 . ?
O3 Cs3 O2 56.20(14) 2_666 . ?
O4 Cs3 O2 105.99(13) 2_667 . ?
O1 Cs3 O2 87.91(13) 2_667 . ?
O24 Cs3 Mo1 98.9(4) . 2_667 ?
O15 Cs3 Mo1 155.42(11) . 2_667 ?
O19 Cs3 Mo1 122.82(11) . 2_667 ?
O19 Cs3 Mo1 77.71(10) 2_667 2_667 ?
O3 Cs3 Mo1 25.27(9) 2_666 2_667 ?
O4 Cs3 Mo1 36.11(9) 2_667 2_667 ?
O1 Cs3 Mo1 29.45(8) 2_667 2_667 ?
O2 Cs3 Mo1 75.11(10) . 2_667 ?
O24 Cs3 Mo5 135.4(4) . 2_667 ?
O15 Cs3 Mo5 132.16(12) . 2_667 ?
O19 Cs3 Mo5 85.78(11) . 2_667 ?
O19 Cs3 Mo5 23.27(10) 2_667 2_667 ?
O3 Cs3 Mo5 80.12(10) 2_666 2_667 ?
O4 Cs3 Mo5 58.34(8) 2_667 2_667 ?
O1 Cs3 Mo5 27.96(8) 2_667 2_667 ?
O2 Cs3 Mo5 111.17(10) . 2_667 ?
Mo1 Cs3 Mo5 55.302(14) 2_667 2_667 ?
O24 Cs3 Mo4 81.0(4) . . ?
O15 Cs3 Mo4 18.90(11) . . ?
O19 Cs3 Mo4 63.05(11) . . ?
O19 Cs3 Mo4 106.68(10) 2_667 . ?
O3 Cs3 Mo4 149.79(10) 2_666 . ?
O4 Cs3 Mo4 148.68(9) 2_667 . ?
O1 Cs3 Mo4 152.56(9) 2_667 . ?
O2 Cs3 Mo4 98.97(10) . . ?
Mo1 Cs3 Mo4 174.08(2) 2_667 . ?
Mo5 Cs3 Mo4 128.475(19) 2_667 . ?
O24 Cs3 Mo5 73.2(4) . . ?
O15 Cs3 Mo5 64.53(11) . . ?
O19 Cs3 Mo5 18.57(11) . . ?
O19 Cs3 Mo5 80.73(10) 2_667 . ?
O3 Cs3 Mo5 148.76(11) 2_666 . ?
O4 Cs3 Mo5 104.85(9) 2_667 . ?
O1 Cs3 Mo5 128.69(9) 2_667 . ?
O2 Cs3 Mo5 142.66(10) . . ?
Mo1 Cs3 Mo5 140.03(2) 2_667 . ?
Mo5 Cs3 Mo5 102.714(16) 2_667 . ?
Mo4 Cs3 Mo5 45.654(13) . . ?
O6 Cs4 O6 180.00(13) 2_656 1_454 ?
O6 Cs4 O8 51.84(14) 2_656 2_556 ?
O6 Cs4 O8 128.16(14) 1_454 2_556 ?
O6 Cs4 O8 128.16(14) 2_656 1_554 ?
O6 Cs4 O8 51.84(14) 1_454 1_554 ?
O8 Cs4 O8 180.0 2_556 1_554 ?
O6 Cs4 O4 49.40(13) 2_656 2_656 ?
O6 Cs4 O4 130.60(13) 1_454 2_656 ?
O8 Cs4 O4 80.57(13) 2_556 2_656 ?
O8 Cs4 O4 99.43(13) 1_554 2_656 ?
O6 Cs4 O4 130.60(13) 2_656 1_454 ?
O6 Cs4 O4 49.40(13) 1_454 1_454 ?
O8 Cs4 O4 99.43(13) 2_556 1_454 ?
O8 Cs4 O4 80.57(13) 1_554 1_454 ?
O4 Cs4 O4 180.0(3) 2_656 1_454 ?
O6 Cs4 O3 47.42(13) 2_656 2_655 ?
O6 Cs4 O3 132.58(13) 1_454 2_655 ?
O8 Cs4 O3 99.10(13) 2_556 2_655 ?
O8 Cs4 O3 80.90(13) 1_554 2_655 ?
O4 Cs4 O3 44.48(12) 2_656 2_655 ?
O4 Cs4 O3 135.52(12) 1_454 2_655 ?
O6 Cs4 O3 132.58(13) 2_656 1_455 ?
O6 Cs4 O3 47.42(13) 1_454 1_455 ?
O8 Cs4 O3 80.90(13) 2_556 1_455 ?
O8 Cs4 O3 99.10(13) 1_554 1_455 ?
O4 Cs4 O3 135.52(12) 2_656 1_455 ?
O4 Cs4 O3 44.48(12) 1_454 1_455 ?
O3 Cs4 O3 180.0 2_655 1_455 ?
O6 Cs4 C2 80.36(16) 2_656 1_554 ?
O6 Cs4 C2 99.64(16) 1_454 1_554 ?
O8 Cs4 C2 100.88(18) 2_556 1_554 ?
O8 Cs4 C2 79.12(18) 1_554 1_554 ?
O4 Cs4 C2 114.45(16) 2_656 1_554 ?
O4 Cs4 C2 65.55(16) 1_454 1_554 ?
O3 Cs4 C2 71.41(16) 2_655 1_554 ?
O3 Cs4 C2 108.59(16) 1_455 1_554 ?
O6 Cs4 C2 99.64(16) 2_656 2_556 ?
O6 Cs4 C2 80.36(16) 1_454 2_556 ?
O8 Cs4 C2 79.12(18) 2_556 2_556 ?
O8 Cs4 C2 100.88(18) 1_554 2_556 ?
O4 Cs4 C2 65.55(16) 2_656 2_556 ?
O4 Cs4 C2 114.45(16) 1_454 2_556 ?
O3 Cs4 C2 108.59(16) 2_655 2_556 ?
O3 Cs4 C2 71.41(16) 1_455 2_556 ?
C2 Cs4 C2 180.0(3) 1_554 2_556 ?
O6 Cs4 C3 60.07(18) 2_656 . ?
O6 Cs4 C3 119.93(18) 1_454 . ?
O8 Cs4 C3 89.7(2) 2_556 . ?
O8 Cs4 C3 90.3(2) 1_554 . ?
O4 Cs4 C3 95.67(16) 2_656 . ?
O4 Cs4 C3 84.33(16) 1_454 . ?
O3 Cs4 C3 55.74(17) 2_655 . ?
O3 Cs4 C3 124.26(17) 1_455 . ?
C2 Cs4 C3 20.67(19) 1_554 . ?
C2 Cs4 C3 159.33(19) 2_556 . ?
O6 Cs4 C3 119.93(18) 2_656 2 ?
O6 Cs4 C3 60.07(18) 1_454 2 ?
O8 Cs4 C3 90.3(2) 2_556 2 ?
O8 Cs4 C3 89.7(2) 1_554 2 ?
O4 Cs4 C3 84.33(16) 2_656 2 ?
O4 Cs4 C3 95.67(16) 1_454 2 ?
O3 Cs4 C3 124.26(17) 2_655 2 ?
O3 Cs4 C3 55.74(17) 1_455 2 ?
C2 Cs4 C3 159.33(19) 1_554 2 ?
C2 Cs4 C3 20.67(19) 2_556 2 ?
C3 Cs4 C3 180.00(14) . 2 ?
O23 Cs5 O12 79.1(7) 2_666 . ?
O23 Cs5 O21 119.6(7) 2_666 2_666 ?
O12 Cs5 O21 160.03(17) . 2_666 ?
O23 Cs5 O18 74.4(6) 2_666 2_666 ?
O12 Cs5 O18 149.83(17) . 2_666 ?
O21 Cs5 O18 49.97(13) 2_666 2_666 ?
O23 Cs5 O11 99.5(6) 2_666 2_666 ?
O12 Cs5 O11 87.34(17) . 2_666 ?
O21 Cs5 O11 82.72(14) 2_666 2_666 ?
O18 Cs5 O11 110.90(15) 2_666 2_666 ?
O23 Cs5 O20 79.5(7) 2_666 2_666 ?
O12 Cs5 O20 137.24(17) . 2_666 ?
O21 Cs5 O20 49.19(14) 2_666 2_666 ?
O18 Cs5 O20 50.63(14) 2_666 2_666 ?
O11 Cs5 O20 60.47(15) 2_666 2_666 ?
O23 Cs5 O14 141.9(7) 2_666 . ?
O12 Cs5 O14 73.88(17) . . ?
O21 Cs5 O14 92.09(14) 2_666 . ?
O18 Cs5 O14 120.67(16) 2_666 . ?
O11 Cs5 O14 105.43(17) 2_666 . ?
O20 Cs5 O14 138.07(15) 2_666 . ?
O23 Cs5 O25 37.8(6) 2_666 2_766 ?
O12 Cs5 O25 57.3(4) . 2_766 ?
O21 Cs5 O25 132.8(4) 2_666 2_766 ?
O18 Cs5 O25 105.7(3) 2_666 2_766 ?
O11 Cs5 O25 69.0(3) 2_666 2_766 ?
O20 Cs5 O25 83.7(4) 2_666 2_766 ?
O14 Cs5 O25 130.8(3) . 2_766 ?
O23 Cs5 O16 96.0(7) 2_666 . ?
O12 Cs5 O16 48.85(15) . . ?
O21 Cs5 O16 128.78(13) 2_666 . ?
O18 Cs5 O16 119.83(13) 2_666 . ?
O11 Cs5 O16 129.22(14) 2_666 . ?
O20 Cs5 O16 170.16(13) 2_666 . ?
O14 Cs5 O16 45.96(13) . . ?
O25 Cs5 O16 98.1(4) 2_766 . ?
O23 Cs5 Mo5 85.2(7) 2_666 2_666 ?
O12 Cs5 Mo5 159.92(14) . 2_666 ?
O21 Cs5 Mo5 34.72(9) 2_666 2_666 ?
O18 Cs5 Mo5 28.73(9) 2_666 2_666 ?
O11 Cs5 Mo5 83.01(11) 2_666 2_666 ?
O20 Cs5 Mo5 25.12(10) 2_666 2_666 ?
O14 Cs5 Mo5 125.69(11) . 2_666 ?
O25 Cs5 Mo5 102.7(3) 2_766 2_666 ?
O16 Cs5 Mo5 146.60(8) . 2_666 ?
O23 Cs5 P2 128.0(6) 2_666 2_666 ?
O12 Cs5 P2 150.89(15) . 2_666 ?
O21 Cs5 P2 18.12(10) 2_666 2_666 ?
O18 Cs5 P2 53.70(10) 2_666 2_666 ?
O11 Cs5 P2 96.68(11) 2_666 2_666 ?
O20 Cs5 P2 66.67(10) 2_666 2_666 ?
O14 Cs5 P2 77.27(11) . 2_666 ?
O25 Cs5 P2 150.3(3) 2_766 2_666 ?
O16 Cs5 P2 110.70(9) . 2_666 ?
Mo5 Cs5 P2 48.44(3) 2_666 2_666 ?
O23 Cs5 Mo3 87.8(7) 2_666 . ?
O12 Cs5 Mo3 16.01(13) . . ?
O21 Cs5 Mo3 152.09(10) 2_666 . ?
O18 Cs5 Mo3 146.95(10) 2_666 . ?
O11 Cs5 Mo3 99.20(11) 2_666 . ?
O20 Cs5 Mo3 153.21(11) 2_666 . ?
O14 Cs5 Mo3 60.40(10) . . ?
O25 Cs5 Mo3 72.1(3) 2_766 . ?
O16 Cs5 Mo3 33.48(8) . . ?
Mo5 Cs5 Mo3 172.86(4) 2_666 . ?
P2 Cs5 Mo3 137.34(5) 2_666 . ?
Mo1 O1 Mo5 147.6(3) . . ?
Mo1 O1 Cs2 99.45(18) . . ?
Mo5 O1 Cs2 94.72(18) . . ?
Mo1 O1 Cs3 93.55(17) . 2_667 ?
Mo5 O1 Cs3 99.40(18) . 2_667 ?
Cs2 O1 Cs3 129.98(17) . 2_667 ?
Mo1 O2 Cs2 108.5(2) 1_565 1_565 ?
Mo1 O2 Cs3 139.5(3) 1_565 . ?
Cs2 O2 Cs3 95.91(14) 1_565 . ?
Mo1 O3 Cs3 102.5(2) 1_554 2_666 ?
Mo1 O3 Cs2 165.0(3) 1_554 2_656 ?
Cs3 O3 Cs2 91.66(14) 2_666 2_656 ?
Mo1 O3 Cs4 90.0(2) 1_554 1_655 ?
Cs3 O3 Cs4 107.40(15) 2_666 1_655 ?
Cs2 O3 Cs4 81.03(11) 2_656 1_655 ?
P1 O4 Mo1 119.8(3) . . ?
P1 O4 Cs3 127.4(3) . 2_667 ?
Mo1 O4 Cs3 87.08(16) . 2_667 ?
P1 O4 Cs4 111.4(3) . 1_656 ?
Mo1 O4 Cs4 89.78(15) . 1_656 ?
Cs3 O4 Cs4 113.01(14) 2_667 1_656 ?
P2 O5 Mo2 131.6(3) . . ?
P2 O5 Mo1 133.0(3) . . ?
Mo2 O5 Mo1 94.03(17) . . ?
Mo1 O6 Mo2 124.8(2) . . ?
Mo1 O6 Cs4 115.1(2) . 1_656 ?
Mo2 O6 Cs4 108.6(2) . 1_656 ?
Mo2 O7 Mo3 124.7(3) . . ?
P1 O9 Mo3 126.4(3) . . ?
P1 O9 Mo2 126.4(3) . . ?
Mo3 O9 Mo2 90.98(18) . . ?
Mo2 O8 Cs2 139.8(3) 1_455 . ?
Mo2 O8 Cs4 101.3(2) 1_455 1_556 ?
Cs2 O8 Cs4 95.68(17) . 1_556 ?
Mo2 O10 Cs1 177.0(4) 1_565 . ?
Mo3 O11 Cs2 134.5(3) 1_455 . ?
Mo3 O11 Cs5 129.0(3) 1_455 2_666 ?
Cs2 O11 Cs5 94.90(15) . 2_666 ?
Mo3 O12 Cs5 135.2(3) . . ?
Mo3 O12 Cs1 130.8(3) . 2_766 ?
Cs5 O12 Cs1 89.77(17) . 2_766 ?
Mo3 O13 Mo4 125.3(3) . . ?
Mo3 O13 Cs1 120.8(3) . . ?
Mo4 O13 Cs1 95.3(2) . . ?
Mo4 O14 Cs5 129.1(3) . . ?
Mo4 O14 Cs1 84.1(3) . . ?
Cs5 O14 Cs1 92.92(17) . . ?
Mo4 O15 Cs3 125.0(3) . . ?
Mo4 O15 Cs1 89.8(3) . . ?
Cs3 O15 Cs1 144.9(2) . . ?
P2 O16 Mo4 124.2(3) . . ?
P2 O16 Mo3 126.7(3) . . ?
Mo4 O16 Mo3 90.99(17) . . ?
P2 O16 Cs5 124.3(2) . . ?
Mo4 O16 Cs5 93.65(14) . . ?
Mo3 O16 Cs5 86.15(14) . . ?
P1 O17 Mo4 130.5(3) . . ?
P1 O17 Mo5 133.1(3) . . ?
Mo4 O17 Mo5 96.27(18) . . ?
Mo4 O18 Mo5 121.2(3) . . ?
Mo4 O18 Cs5 119.3(2) . 2_666 ?
Mo5 O18 Cs5 100.2(2) . 2_666 ?
Mo5 O19 Cs3 126.1(3) . . ?
Mo5 O19 Cs3 110.5(2) . 2_667 ?
Cs3 O19 Cs3 114.71(18) . 2_667 ?
Mo5 O20 Cs2 101.2(2) . . ?
Mo5 O20 Cs5 98.9(2) . 2_666 ?
Cs2 O20 Cs5 95.95(16) . 2_666 ?
P2 O21 Mo5 122.3(3) . . ?
P2 O21 Cs5 122.0(3) . 2_666 ?
Mo5 O21 Cs5 93.13(17) . 2_666 ?
P2 O21 Cs2 123.5(3) . . ?
Mo5 O21 Cs2 88.52(17) . . ?
Cs5 O21 Cs2 99.05(14) 2_666 . ?
Cs5 O23 Cs1 96.8(7) 2_666 1_455 ?
Cs1 O25 Cs5 129.2(13) . 2_766 ?
C2 C1 C6 118.0(8) 1_655 1_556 ?
C2 C1 C7 121.2(7) 1_655 . ?
C6 C1 C7 120.8(8) 1_556 . ?
C1 C2 C3 121.1(9) 1_455 1_556 ?
C1 C2 Cs2 146.2(6) 1_455 . ?
C3 C2 Cs2 84.8(6) 1_556 . ?
C1 C2 Cs4 87.9(5) 1_455 1_556 ?
C3 C2 Cs4 80.5(6) 1_556 1_556 ?
Cs2 C2 Cs4 74.65(17) . 1_556 ?
C4 C3 C2 120.5(10) . 1_554 ?
C4 C3 Cs4 89.0(6) . . ?
C2 C3 Cs4 78.8(6) 1_554 . ?
C3 C4 C5 119.3(9) . . ?
C4 C5 C6 120.4(10) . 1_455 ?
C1 C6 C5 120.7(10) 1_554 1_655 ?
C1 C7 P1 114.2(5) . . ?
C13 C8 C9 118.6(8) . 1_545 ?
C13 C8 C14 120.1(8) . . ?
C9 C8 C14 121.3(8) 1_545 . ?
C13 C8 Cs2 77.1(6) . . ?
C9 C8 Cs2 77.1(5) 1_545 . ?
C14 C8 Cs2 115.9(5) . . ?
C10 C9 C8 120.2(9) . 1_565 ?
C10 C9 Cs2 74.9(6) . 1_565 ?
C8 C9 Cs2 81.2(5) 1_565 1_565 ?
C11 C10 C9 120.8(10) . . ?
C11 C10 Cs2 76.6(6) . 1_565 ?
C9 C10 Cs2 83.1(6) . 1_565 ?
C10 C11 C12 119.5(10) . 1_565 ?
C10 C11 Cs2 81.1(6) . 1_565 ?
C12 C11 Cs2 80.1(7) 1_565 1_565 ?
C11 C12 C13 120.1(10) 1_545 . ?
C11 C12 Cs2 77.4(7) 1_545 . ?
C13 C12 Cs2 83.8(6) . . ?
C11 C12 Cs1 146.6(7) 1_545 2_666 ?
C13 C12 Cs1 87.2(6) . 2_666 ?
Cs2 C12 Cs1 128.1(4) . 2_666 ?
C8 C13 C12 120.8(9) . . ?
C8 C13 Cs2 81.3(5) . . ?
C12 C13 Cs2 74.0(6) . . ?
C8 C13 Cs1 159.6(7) . 2_666 ?
C12 C13 Cs1 71.3(6) . 2_666 ?
Cs2 C13 Cs1 118.8(3) . 2_666 ?
C8 C14 P2 113.3(6) . . ?

_diffrn_measured_fraction_theta_max 0.844
_diffrn_reflns_theta_full        28.71
_diffrn_measured_fraction_theta_full 0.844
_refine_diff_density_max         7.180
_refine_diff_density_min         -6.096
_refine_diff_density_rms         0.210
# start Validation Reply Form
_vrf_PUBL016_GLOBAL              
;
PROBLEM: Details of the refinement are missing.
RESPONSE:This is most probably due to X-ray absorption by cesium and the block 
morphology of the crystal.
;
_vrf_PLAT029_I                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.844 Note  
RESPONSE: This is most probably due to X-ray absorption by cesium and the block
 morphology of the crystal.
;
_vrf_PLAT971_I                   
;
PROBLEM: Check Calcd Residual Density  0.91A From     Cs5       7.41 eA-3  
RESPONSE: This is most probably due to X-ray absorption by cesium and the block 
morphology of the crystal.
;
_vrf_PLAT972_I                   
;
PROBLEM: Check Calcd Residual Density  0.84A From     Cs5      -5.85 eA-3  
RESPONSE: This is most probably due to X-ray absorption by cesium and the block 
morphology of the crystal.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cs4(MoO3)5(O3PPh)2-6H2O
_database_code_depnum_ccdc_archive 'CCDC 1568789'
_audit_update_record             
;
2017-08-14 deposited with the CCDC.
2017-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H22 Cs4 Mo5 O27 P2'
_chemical_formula_sum            'C12 H22 Cs4 Mo5 O27 P2'
_chemical_formula_weight         1671.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
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'
Mo Mo -1.6832 0.6857 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z+3/4'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, -z+1/4'
'y, x, -z'
'y+1/2, -x+1/2, z+3/4'
'-y+1/2, x+1/2, z+1/4'
'-y, -x, -z+1/2'

_cell_length_a                   10.4271(2)
_cell_length_b                   10.4271(2)
_cell_length_c                   34.2548(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3724.33(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5096
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      28.42

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.981
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3080
_exptl_absorpt_coefficient_mu    5.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6011
_exptl_absorpt_correction_T_max  0.7648
_exptl_absorpt_process_details   SADABS(Bruker,2004)

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker ApexII ccd area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_reflns_number            11897
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3281
_reflns_number_gt                3228
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       APEXII,Bruker,2004
_computing_cell_refinement       APEXII,Bruker,2004
_computing_data_reduction        SAINT,Bruker,2004
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_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 > 2sigma(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)+(0.0101P)²+26.9994P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00196(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3281
_refine_ls_number_parameters     229
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0656
_refine_ls_wR_factor_gt          0.0653
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.89183(8) 0.11945(7) 0.857595(19) 0.0625(2) Uani 1 1 d . . .
Cs2 Cs 0.56223(5) 0.95165(7) 0.967258(16) 0.04713(18) Uani 1 1 d . . .
Mo1 Mo 0.23860(6) 0.23860(6) 0.0000 0.0231(2) Uani 1 2 d S . .
Mo2 Mo 0.01799(6) 0.19297(6) 0.071672(17) 0.01897(15) Uani 1 1 d . . .
Mo3 Mo 0.84491(6) 0.92701(6) 0.050662(17) 0.01801(15) Uani 1 1 d . . .
P P 0.92592(18) 0.14907(17) 0.97575(5) 0.0164(4) Uani 1 1 d . . .
O1 O 0.0630(5) 0.1728(4) 0.96138(13) 0.0197(10) Uani 1 1 d . . .
O2 O 0.9224(5) 0.1103(4) 0.01939(12) 0.0193(10) Uani 1 1 d . . .
O3 O 0.8574(5) 0.0479(5) 0.95184(13) 0.0217(10) Uani 1 1 d . . .
O4 O 0.2530(6) 0.3686(6) 0.97033(16) 0.0390(15) Uani 1 1 d . . .
O5 O 0.1008(5) 0.2969(5) 0.03294(13) 0.0228(11) Uani 1 1 d . . .
O6 O 0.9050(5) 0.3031(6) 0.08440(15) 0.0325(13) Uani 1 1 d . . .
O7 O 0.9300(5) 0.0387(5) 0.08782(13) 0.0229(11) Uani 1 1 d . . .
O8 O 0.8124(5) 0.7988(5) 0.08016(15) 0.0314(13) Uani 1 1 d . . .
O9 O 0.6986(5) 0.0038(5) 0.04742(15) 0.0277(12) Uani 1 1 d . . .
O10 O 0.8486(5) 0.8486(5) 0.0000 0.0227(15) Uani 1 2 d S . .
O11 O 0.1292(6) 0.1993(6) 0.10845(15) 0.0319(13) Uani 1 1 d . . .
O12 O 0.9823(9) 0.8025(9) 0.8384(2) 0.084(3) Uani 1 1 d . . .
O13 O 0.6535(9) 0.9237(9) 0.8566(3) 0.087(3) Uani 1 1 d . . .
O14 O 0.5692(13) 0.1443(12) 0.8953(3) 0.126(5) Uani 1 1 d . . .
C1 C 0.8347(7) 0.2924(7) 0.9710(2) 0.0211(16) Uani 1 1 d . . .
C2 C 0.8685(9) 0.3875(7) 0.9441(2) 0.0290(18) Uani 1 1 d . . .
H2 H 0.9451 0.3811 0.9303 0.035 Uiso 1 1 calc R . .
C3 C 0.7880(10) 0.4912(7) 0.9381(2) 0.037(2) Uani 1 1 d . . .
H3 H 0.8090 0.5540 0.9200 0.044 Uiso 1 1 calc R . .
C4 C 0.6752(10) 0.5003(9) 0.9597(3) 0.046(2) Uani 1 1 d . . .
H4 H 0.6214 0.5704 0.9560 0.055 Uiso 1 1 calc R . .
C5 C 0.6424(10) 0.4081(10) 0.9859(3) 0.050(3) Uani 1 1 d . . .
H5 H 0.5659 0.4151 0.9997 0.059 Uiso 1 1 calc R . .
C6 C 0.7230(8) 0.3029(7) 0.9923(2) 0.0312(19) Uani 1 1 d . . .
H6 H 0.7016 0.2409 1.0106 0.037 Uiso 1 1 calc R . .


_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 O4 3.039(6) 2_556 ?
Cs1 O14 3.082(12) 2_556 ?
Cs1 O7 3.121(5) 5_646 ?
Cs1 O13 3.216(9) 1_545 ?
Cs1 O11 3.302(6) 6 ?
Cs1 O3 3.333(5) . ?
Cs1 O11 3.412(6) 5_656 ?
Cs1 O12 3.499(10) 1_545 ?
Cs1 O14 3.613(13) . ?
Cs1 P 4.0745(18) . ?
Cs1 Mo2 4.1048(9) 5_656 ?
Cs1 Mo3 4.2668(9) 5_546 ?
Cs2 O9 3.140(5) 1_566 ?
Cs2 O5 3.174(5) 5_566 ?
Cs2 O14 3.180(10) 1_565 ?
Cs2 O6 3.266(6) 5_556 ?
Cs2 O3 3.280(5) 1_565 ?
Cs2 O8 3.291(6) 5_556 ?
Cs2 O10 3.366(3) 1_556 ?
Cs2 O12 3.370(9) 2_466 ?
Cs2 C2 3.645(8) 5_557 ?
Cs2 C1 3.726(7) 5_557 ?
Cs2 C3 3.736(8) 5_557 ?
Cs2 C6 3.862(9) 5_557 ?
Mo1 O4 1.701(6) 1_554 ?
Mo1 O4 1.701(6) 5_556 ?
Mo1 O5 1.925(5) 5 ?
Mo1 O5 1.925(5) . ?
Mo1 O1 2.361(5) 1_554 ?
Mo1 O1 2.361(5) 5_556 ?
Mo1 Cs1 4.2810(8) 2_455 ?
Mo1 Cs1 4.2810(8) 7_544 ?
Mo2 O6 1.702(5) 1_455 ?
Mo2 O11 1.713(6) . ?
Mo2 O5 1.918(5) . ?
Mo2 O7 1.933(5) 1_455 ?
Mo2 O2 2.223(5) 1_455 ?
Mo2 O1 2.392(4) 5_556 ?
Mo2 Cs1 4.1048(9) 5_546 ?
Mo2 Cs2 4.1330(8) 5_456 ?
Mo2 Cs1 4.4839(10) 7_544 ?
Mo3 O8 1.710(5) . ?
Mo3 O9 1.726(5) 1_565 ?
Mo3 O10 1.919(2) . ?
Mo3 O7 1.940(5) 1_565 ?
Mo3 O3 2.239(5) 5_656 ?
Mo3 O2 2.335(5) 1_565 ?
Mo3 Cs2 4.0103(9) 5_556 ?
Mo3 Cs2 4.1129(8) 1_554 ?
Mo3 Cs1 4.2668(9) 5_656 ?
P O3 1.515(5) . ?
P O1 1.531(5) 1_655 ?
P O2 1.549(5) 1_556 ?
P C1 1.780(7) . ?
O1 P 1.531(5) 1_455 ?
O1 Mo1 2.361(5) 1_556 ?
O1 Mo2 2.392(4) 5_556 ?
O2 P 1.549(5) 1_554 ?
O2 Mo2 2.223(5) 1_655 ?
O2 Mo3 2.335(5) 1_545 ?
O3 Mo3 2.239(5) 5_546 ?
O3 Cs2 3.280(5) 1_545 ?
O4 Mo1 1.701(6) 1_556 ?
O4 Cs1 3.039(6) 2_456 ?
O5 Cs2 3.174(5) 5_456 ?
O6 Mo2 1.702(5) 1_655 ?
O6 Cs2 3.266(6) 5_556 ?
O7 Mo2 1.933(5) 1_655 ?
O7 Mo3 1.940(5) 1_545 ?
O7 Cs1 3.121(5) 5_646 ?
O8 Cs2 3.291(6) 5_556 ?
O9 Mo3 1.726(5) 1_545 ?
O9 Cs2 3.140(5) 1_544 ?
O10 Mo3 1.919(2) 5 ?
O10 Cs2 3.366(3) 5_556 ?
O10 Cs2 3.366(3) 1_554 ?
O11 Cs1 3.302(6) 7_544 ?
O11 Cs1 3.412(6) 5_546 ?
O12 Cs2 3.370(9) 2_566 ?
O12 Cs1 3.499(10) 1_565 ?
O13 Cs1 3.216(9) 1_565 ?
O14 Cs1 3.082(12) 2_456 ?
O14 Cs2 3.180(10) 1_545 ?
C1 C6 1.379(10) . ?
C1 C2 1.397(10) . ?
C1 Cs2 3.726(7) 5_557 ?
C2 C3 1.385(12) . ?
C2 Cs2 3.645(8) 5_557 ?
C2 H2 0.9300 . ?
C3 C4 1.391(14) . ?
C3 Cs2 3.736(8) 5_557 ?
C3 H3 0.9300 . ?
C4 C5 1.360(14) . ?
C4 Cs2 3.872(9) 5_557 ?
C4 H4 0.9300 . ?
C5 C6 1.399(12) . ?
C5 H5 0.9300 . ?
C6 Cs2 3.862(9) 5_557 ?
C6 H6 0.9300 . ?

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
O4 Cs1 O14 103.0(2) 2_556 2_556 ?
O4 Cs1 O7 141.80(15) 2_556 5_646 ?
O14 Cs1 O7 103.4(2) 2_556 5_646 ?
O4 Cs1 O13 69.41(19) 2_556 1_545 ?
O14 Cs1 O13 166.1(3) 2_556 1_545 ?
O7 Cs1 O13 89.09(18) 5_646 1_545 ?
O4 Cs1 O11 71.68(14) 2_556 6 ?
O14 Cs1 O11 74.4(3) 2_556 6 ?
O7 Cs1 O11 142.69(12) 5_646 6 ?
O13 Cs1 O11 91.9(2) 1_545 6 ?
O4 Cs1 O3 143.96(16) 2_556 . ?
O14 Cs1 O3 106.0(2) 2_556 . ?
O7 Cs1 O3 48.00(12) 5_646 . ?
O13 Cs1 O3 77.59(18) 1_545 . ?
O11 Cs1 O3 95.95(13) 6 . ?
O4 Cs1 O11 138.23(15) 2_556 5_656 ?
O14 Cs1 O11 54.8(2) 2_556 5_656 ?
O7 Cs1 O11 49.73(14) 5_646 5_656 ?
O13 Cs1 O11 138.48(19) 1_545 5_656 ?
O11 Cs1 O11 123.01(8) 6 5_656 ?
O3 Cs1 O11 77.16(12) . 5_656 ?
O4 Cs1 O12 90.13(18) 2_556 1_545 ?
O14 Cs1 O12 126.0(3) 2_556 1_545 ?
O7 Cs1 O12 51.87(16) 5_646 1_545 ?
O13 Cs1 O12 66.8(2) 1_545 1_545 ?
O11 Cs1 O12 156.25(18) 6 1_545 ?
O3 Cs1 O12 89.96(15) . 1_545 ?
O11 Cs1 O12 80.73(18) 5_656 1_545 ?
O4 Cs1 O14 82.4(2) 2_556 . ?
O14 Cs1 O14 120.86(17) 2_556 . ?
O7 Cs1 O14 106.73(19) 5_646 . ?
O13 Cs1 O14 47.9(3) 1_545 . ?
O11 Cs1 O14 51.2(2) 6 . ?
O3 Cs1 O14 64.5(2) . . ?
O11 Cs1 O14 138.7(2) 5_656 . ?
O12 Cs1 O14 112.7(2) 1_545 . ?
O4 Cs1 P 155.62(12) 2_556 . ?
O14 Cs1 P 85.4(2) 2_556 . ?
O7 Cs1 P 53.85(9) 5_646 . ?
O13 Cs1 P 97.26(16) 1_545 . ?
O11 Cs1 P 89.08(9) 6 . ?
O3 Cs1 P 20.65(9) . . ?
O11 Cs1 P 64.99(9) 5_656 . ?
O12 Cs1 P 103.57(13) 1_545 . ?
O14 Cs1 P 73.8(2) . . ?
O4 Cs1 Mo2 153.30(12) 2_556 5_656 ?
O14 Cs1 Mo2 76.5(2) 2_556 5_656 ?
O7 Cs1 Mo2 26.88(10) 5_646 5_656 ?
O13 Cs1 Mo2 115.72(15) 1_545 5_656 ?
O11 Cs1 Mo2 131.64(9) 6 5_656 ?
O3 Cs1 Mo2 56.84(9) . 5_656 ?
O11 Cs1 Mo2 24.17(9) 5_656 5_656 ?
O12 Cs1 Mo2 70.20(15) 1_545 5_656 ?
O14 Cs1 Mo2 121.30(18) . 5_656 ?
P Cs1 Mo2 50.69(3) . 5_656 ?
O4 Cs1 Mo3 135.67(12) 2_556 5_546 ?
O14 Cs1 Mo3 120.6(2) 2_556 5_546 ?
O7 Cs1 Mo3 24.77(9) 5_646 5_546 ?
O13 Cs1 Mo3 69.43(15) 1_545 5_546 ?
O11 Cs1 Mo3 125.33(10) 6 5_546 ?
O3 Cs1 Mo3 31.30(8) . 5_546 ?
O11 Cs1 Mo3 71.83(9) 5_656 5_546 ?
O12 Cs1 Mo3 58.76(12) 1_545 5_546 ?
O14 Cs1 Mo3 82.22(17) . 5_546 ?
P Cs1 Mo3 46.51(3) . 5_546 ?
Mo2 Cs1 Mo3 47.668(14) 5_656 5_546 ?
O9 Cs2 O5 108.17(13) 1_566 5_566 ?
O9 Cs2 O14 123.9(3) 1_566 1_565 ?
O5 Cs2 O14 73.1(2) 5_566 1_565 ?
O9 Cs2 O6 150.96(13) 1_566 5_556 ?
O5 Cs2 O6 49.52(13) 5_566 5_556 ?
O14 Cs2 O6 72.1(3) 1_565 5_556 ?
O9 Cs2 O3 70.30(13) 1_566 1_565 ?
O5 Cs2 O3 131.89(13) 5_566 1_565 ?
O14 Cs2 O3 70.2(3) 1_565 1_565 ?
O6 Cs2 O3 137.27(13) 5_556 1_565 ?
O9 Cs2 O8 99.70(13) 1_566 5_556 ?
O5 Cs2 O8 150.28(12) 5_566 5_556 ?
O14 Cs2 O8 83.1(2) 1_565 5_556 ?
O6 Cs2 O8 106.68(13) 5_556 5_556 ?
O3 Cs2 O8 49.61(13) 1_565 5_556 ?
O9 Cs2 O10 50.36(10) 1_566 1_556 ?
O5 Cs2 O10 158.51(9) 5_566 1_556 ?
O14 Cs2 O10 116.1(3) 1_565 1_556 ?
O6 Cs2 O10 150.10(13) 5_556 1_556 ?
O3 Cs2 O10 47.06(13) 1_565 1_556 ?
O8 Cs2 O10 50.11(9) 5_556 1_556 ?
O9 Cs2 O12 138.00(17) 1_566 2_466 ?
O5 Cs2 O12 99.70(17) 5_566 2_466 ?
O14 Cs2 O12 93.7(3) 1_565 2_466 ?
O6 Cs2 O12 51.06(16) 5_556 2_466 ?
O3 Cs2 O12 112.43(19) 1_565 2_466 ?
O8 Cs2 O12 63.85(18) 5_556 2_466 ?
O10 Cs2 O12 99.04(15) 1_556 2_466 ?
O9 Cs2 C2 62.57(15) 1_566 5_557 ?
O5 Cs2 C2 71.49(16) 5_566 5_557 ?
O14 Cs2 C2 143.8(3) 1_565 5_557 ?
O6 Cs2 C2 90.12(15) 5_556 5_557 ?
O3 Cs2 C2 132.53(14) 1_565 5_557 ?
O8 Cs2 C2 132.92(17) 5_556 5_557 ?
O10 Cs2 C2 95.18(13) 1_556 5_557 ?
O12 Cs2 C2 99.2(2) 2_466 5_557 ?
O9 Cs2 C1 84.37(15) 1_566 5_557 ?
O5 Cs2 C1 60.23(14) 5_566 5_557 ?
O14 Cs2 C1 131.6(3) 1_565 5_557 ?
O6 Cs2 C1 68.55(15) 5_556 5_557 ?
O3 Cs2 C1 154.18(13) 1_565 5_557 ?
O8 Cs2 C1 134.58(15) 5_556 5_557 ?
O10 Cs2 C1 112.09(14) 1_556 5_557 ?
O12 Cs2 C1 82.9(2) 2_466 5_557 ?
C2 Cs2 C1 21.81(16) 5_557 5_557 ?
O9 Cs2 C3 53.87(17) 1_566 5_557 ?
O5 Cs2 C3 93.03(16) 5_566 5_557 ?
O14 Cs2 C3 164.8(3) 1_565 5_557 ?
O6 Cs2 C3 103.75(17) 5_556 5_557 ?
O3 Cs2 C3 117.74(15) 1_565 5_557 ?
O8 Cs2 C3 112.04(17) 5_556 5_557 ?
O10 Cs2 C3 75.00(14) 1_556 5_557 ?
O12 Cs2 C3 94.7(2) 2_466 5_557 ?
C2 Cs2 C3 21.58(18) 5_557 5_557 ?
C1 Cs2 C3 37.64(16) 5_557 5_557 ?
O9 Cs2 C6 96.31(16) 1_566 5_557 ?
O5 Cs2 C6 72.13(15) 5_566 5_557 ?
O14 Cs2 C6 133.2(3) 1_565 5_557 ?
O6 Cs2 C6 61.54(16) 5_556 5_557 ?
O3 Cs2 C6 154.63(14) 1_565 5_557 ?
O8 Cs2 C6 115.45(15) 5_556 5_557 ?
O10 Cs2 C6 107.73(16) 1_556 5_557 ?
O12 Cs2 C6 62.9(2) 2_466 5_557 ?
C2 Cs2 C6 37.28(18) 5_557 5_557 ?
C1 Cs2 C6 20.84(16) 5_557 5_557 ?
C3 Cs2 C6 42.94(18) 5_557 5_557 ?
O4 Mo1 O4 102.5(4) 1_554 5_556 ?
O4 Mo1 O5 102.5(2) 1_554 5 ?
O4 Mo1 O5 99.5(3) 5_556 5 ?
O4 Mo1 O5 99.5(3) 1_554 . ?
O4 Mo1 O5 102.5(2) 5_556 . ?
O5 Mo1 O5 144.6(3) 5 . ?
O4 Mo1 O1 88.0(2) 1_554 1_554 ?
O4 Mo1 O1 168.1(2) 5_556 1_554 ?
O5 Mo1 O1 72.52(18) 5 1_554 ?
O5 Mo1 O1 80.87(18) . 1_554 ?
O4 Mo1 O1 168.1(2) 1_554 5_556 ?
O4 Mo1 O1 88.0(2) 5_556 5_556 ?
O5 Mo1 O1 80.87(18) 5 5_556 ?
O5 Mo1 O1 72.52(18) . 5_556 ?
O1 Mo1 O1 82.1(2) 1_554 5_556 ?
O4 Mo1 Cs1 34.6(2) 1_554 2_455 ?
O4 Mo1 Cs1 100.7(2) 5_556 2_455 ?
O5 Mo1 Cs1 68.63(15) 5 2_455 ?
O5 Mo1 Cs1 132.37(15) . 2_455 ?
O1 Mo1 Cs1 84.70(11) 1_554 2_455 ?
O1 Mo1 Cs1 149.21(11) 5_556 2_455 ?
O4 Mo1 Cs1 100.7(2) 1_554 7_544 ?
O4 Mo1 Cs1 34.6(2) 5_556 7_544 ?
O5 Mo1 Cs1 132.37(15) 5 7_544 ?
O5 Mo1 Cs1 68.63(15) . 7_544 ?
O1 Mo1 Cs1 149.21(11) 1_554 7_544 ?
O1 Mo1 Cs1 84.70(11) 5_556 7_544 ?
Cs1 Mo1 Cs1 118.89(3) 2_455 7_544 ?
O6 Mo2 O11 104.7(3) 1_455 . ?
O6 Mo2 O5 96.2(3) 1_455 . ?
O11 Mo2 O5 100.5(2) . . ?
O6 Mo2 O7 99.2(3) 1_455 1_455 ?
O11 Mo2 O7 98.2(2) . 1_455 ?
O5 Mo2 O7 151.85(19) . 1_455 ?
O6 Mo2 O2 99.1(2) 1_455 1_455 ?
O11 Mo2 O2 155.6(2) . 1_455 ?
O5 Mo2 O2 82.17(19) . 1_455 ?
O7 Mo2 O2 72.25(18) 1_455 1_455 ?
O6 Mo2 O1 166.0(2) 1_455 5_556 ?
O11 Mo2 O1 85.0(2) . 5_556 ?
O5 Mo2 O1 71.89(19) . 5_556 ?
O7 Mo2 O1 89.08(19) 1_455 5_556 ?
O2 Mo2 O1 72.64(16) 1_455 5_556 ?
O6 Mo2 Cs1 122.91(19) 1_455 5_546 ?
O11 Mo2 Cs1 54.6(2) . 5_546 ?
O5 Mo2 Cs1 136.41(16) . 5_546 ?
O7 Mo2 Cs1 46.89(14) 1_455 5_546 ?
O2 Mo2 Cs1 107.12(12) 1_455 5_546 ?
O1 Mo2 Cs1 70.85(12) 5_556 5_546 ?
O6 Mo2 Cs2 48.6(2) 1_455 5_456 ?
O11 Mo2 Cs2 108.4(2) . 5_456 ?
O5 Mo2 Cs2 47.62(15) . 5_456 ?
O7 Mo2 Cs2 142.03(15) 1_455 5_456 ?
O2 Mo2 Cs2 91.50(12) 1_455 5_456 ?
O1 Mo2 Cs2 119.21(12) 5_556 5_456 ?
Cs1 Mo2 Cs2 161.13(2) 5_546 5_456 ?
O6 Mo2 Cs1 101.6(2) 1_455 7_544 ?
O11 Mo2 Cs1 37.82(19) . 7_544 ?
O5 Mo2 Cs1 63.19(15) . 7_544 ?
O7 Mo2 Cs1 134.95(14) 1_455 7_544 ?
O2 Mo2 Cs1 141.10(12) 1_455 7_544 ?
O1 Mo2 Cs1 79.81(12) 5_556 7_544 ?
Cs1 Mo2 Cs1 88.537(14) 5_546 7_544 ?
Cs2 Mo2 Cs1 78.397(18) 5_456 7_544 ?
O8 Mo3 O9 103.0(3) . 1_565 ?
O8 Mo3 O10 101.9(2) . . ?
O9 Mo3 O10 99.04(19) 1_565 . ?
O8 Mo3 O7 99.9(2) . 1_565 ?
O9 Mo3 O7 99.7(2) 1_565 1_565 ?
O10 Mo3 O7 147.1(2) . 1_565 ?
O8 Mo3 O3 87.5(2) . 5_656 ?
O9 Mo3 O3 169.5(2) 1_565 5_656 ?
O10 Mo3 O3 78.94(16) . 5_656 ?
O7 Mo3 O3 77.7(2) 1_565 5_656 ?
O8 Mo3 O2 168.4(2) . 1_565 ?
O9 Mo3 O2 84.1(2) 1_565 1_565 ?
O10 Mo3 O2 85.8(2) . 1_565 ?
O7 Mo3 O2 69.60(18) 1_565 1_565 ?
O3 Mo3 O2 85.46(18) 5_656 1_565 ?
O8 Mo3 Cs2 53.40(19) . 5_556 ?
O9 Mo3 Cs2 132.46(18) 1_565 5_556 ?
O10 Mo3 Cs2 56.77(8) . 5_556 ?
O7 Mo3 Cs2 122.87(15) 1_565 5_556 ?
O3 Mo3 Cs2 54.85(13) 5_656 5_556 ?
O2 Mo3 Cs2 127.59(12) 1_565 5_556 ?
O8 Mo3 Cs2 108.51(19) . 1_554 ?
O9 Mo3 Cs2 45.01(18) 1_565 1_554 ?
O10 Mo3 Cs2 54.04(8) . 1_554 ?
O7 Mo3 Cs2 138.25(15) 1_565 1_554 ?
O3 Mo3 Cs2 132.15(12) 5_656 1_554 ?
O2 Mo3 Cs2 83.01(12) 1_565 1_554 ?
Cs2 Mo3 Cs2 98.73(2) 5_556 1_554 ?
O8 Mo3 Cs1 68.30(19) . 5_656 ?
O9 Mo3 Cs1 132.85(18) 1_565 5_656 ?
O10 Mo3 Cs1 128.03(7) . 5_656 ?
O7 Mo3 Cs1 42.39(14) 1_565 5_656 ?
O3 Mo3 Cs1 50.67(12) 5_656 5_656 ?
O2 Mo3 Cs1 100.14(12) 1_565 5_656 ?
Cs2 Mo3 Cs1 81.084(18) 5_556 5_656 ?
Cs2 Mo3 Cs1 176.20(2) 1_554 5_656 ?
O3 P O1 112.3(3) . 1_655 ?
O3 P O2 109.2(3) . 1_556 ?
O1 P O2 112.0(3) 1_655 1_556 ?
O3 P C1 106.4(3) . . ?
O1 P C1 109.5(3) 1_655 . ?
O2 P C1 107.2(3) 1_556 . ?
O3 P Cs1 50.89(19) . . ?
O1 P Cs1 76.96(19) 1_655 . ?
O2 P Cs1 159.5(2) 1_556 . ?
C1 P Cs1 85.7(2) . . ?
P O1 Mo1 126.2(3) 1_455 1_556 ?
P O1 Mo2 124.9(3) 1_455 5_556 ?
Mo1 O1 Mo2 91.25(17) 1_556 5_556 ?
P O2 Mo2 131.7(3) 1_554 1_655 ?
P O2 Mo3 131.6(3) 1_554 1_545 ?
Mo2 O2 Mo3 95.91(16) 1_655 1_545 ?
P O3 Mo3 121.7(3) . 5_546 ?
P O3 Cs2 124.7(2) . 1_545 ?
Mo3 O3 Cs2 91.23(16) 5_546 1_545 ?
P O3 Cs1 108.5(2) . . ?
Mo3 O3 Cs1 98.03(15) 5_546 . ?
Cs2 O3 Cs1 109.00(14) 1_545 . ?
Mo1 O4 Cs1 126.8(3) 1_556 2_456 ?
Mo2 O5 Mo1 124.3(3) . . ?
Mo2 O5 Cs2 105.85(19) . 5_456 ?
Mo1 O5 Cs2 129.8(2) . 5_456 ?
Mo2 O6 Cs2 108.4(2) 1_655 5_556 ?
Mo2 O7 Mo3 121.9(2) 1_655 1_545 ?
Mo2 O7 Cs1 106.2(2) 1_655 5_646 ?
Mo3 O7 Cs1 112.8(2) 1_545 5_646 ?
Mo3 O8 Cs2 102.0(2) . 5_556 ?
Mo3 O9 Cs2 112.1(2) 1_545 1_544 ?
Mo3 O10 Mo3 146.7(4) . 5 ?
Mo3 O10 Cs2 94.76(5) . 5_556 ?
Mo3 O10 Cs2 98.48(5) 5 5_556 ?
Mo3 O10 Cs2 98.48(5) . 1_554 ?
Mo3 O10 Cs2 94.76(5) 5 1_554 ?
Cs2 O10 Cs2 132.6(2) 5_556 1_554 ?
Mo2 O11 Cs1 123.6(3) . 7_544 ?
Mo2 O11 Cs1 101.2(2) . 5_546 ?
Cs1 O11 Cs1 126.73(18) 7_544 5_546 ?
Cs2 O12 Cs1 156.3(3) 2_566 1_565 ?
Cs1 O14 Cs2 121.1(4) 2_456 1_545 ?
Cs1 O14 Cs1 127.2(4) 2_456 . ?
Cs2 O14 Cs1 104.7(3) 1_545 . ?
C6 C1 C2 120.4(7) . . ?
C6 C1 P 118.0(6) . . ?
C2 C1 P 121.4(6) . . ?
C6 C1 Cs2 85.2(5) . 5_557 ?
C2 C1 Cs2 75.8(4) . 5_557 ?
P C1 Cs2 114.0(3) . 5_557 ?
C3 C2 C1 119.9(8) . . ?
C3 C2 Cs2 82.9(5) . 5_557 ?
C1 C2 Cs2 82.4(4) . 5_557 ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
Cs2 C2 H2 104.8 5_557 . ?
C2 C3 C4 119.2(8) . . ?
C2 C3 Cs2 75.5(5) . 5_557 ?
C4 C3 Cs2 85.0(5) . 5_557 ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
Cs2 C3 H3 109.5 5_557 . ?
C5 C4 C3 121.0(8) . . ?
C5 C4 Cs2 83.0(6) . 5_557 ?
C3 C4 Cs2 74.0(5) . 5_557 ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
Cs2 C4 H4 113.8 5_557 . ?
C4 C5 C6 120.4(9) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 119.2(8) . . ?
C1 C6 Cs2 74.0(5) . 5_557 ?
C5 C6 Cs2 83.0(6) . 5_557 ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
Cs2 C6 H6 113.1 5_557 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Cs1 P O3 72.5(4) 2_556 . . . ?
O14 Cs1 P O3 -176.0(4) 2_556 . . . ?
O7 Cs1 P O3 -65.7(3) 5_646 . . . ?
O13 Cs1 P O3 17.8(3) 1_545 . . . ?
O11 Cs1 P O3 109.6(3) 6 . . . ?
O11 Cs1 P O3 -122.9(3) 5_656 . . . ?
O12 Cs1 P O3 -50.0(3) 1_545 . . . ?
O14 Cs1 P O3 60.0(3) . . . . ?
Mo2 Cs1 P O3 -99.7(2) 5_656 . . . ?
Mo3 Cs1 P O3 -34.7(2) 5_546 . . . ?
O4 Cs1 P O1 -153.9(3) 2_556 . . 1_655 ?
O14 Cs1 P O1 -42.4(3) 2_556 . . 1_655 ?
O7 Cs1 P O1 67.9(2) 5_646 . . 1_655 ?
O13 Cs1 P O1 151.4(3) 1_545 . . 1_655 ?
O11 Cs1 P O1 -116.8(2) 6 . . 1_655 ?
O3 Cs1 P O1 133.6(3) . . . 1_655 ?
O11 Cs1 P O1 10.7(2) 5_656 . . 1_655 ?
O12 Cs1 P O1 83.5(2) 1_545 . . 1_655 ?
O14 Cs1 P O1 -166.4(3) . . . 1_655 ?
Mo2 Cs1 P O1 33.93(18) 5_656 . . 1_655 ?
Mo3 Cs1 P O1 98.91(19) 5_546 . . 1_655 ?
O4 Cs1 P O2 87.5(7) 2_556 . . 1_556 ?
O14 Cs1 P O2 -160.9(7) 2_556 . . 1_556 ?
O7 Cs1 P O2 -50.7(6) 5_646 . . 1_556 ?
O13 Cs1 P O2 32.8(6) 1_545 . . 1_556 ?
O11 Cs1 P O2 124.7(6) 6 . . 1_556 ?
O3 Cs1 P O2 15.0(6) . . . 1_556 ?
O11 Cs1 P O2 -107.8(6) 5_656 . . 1_556 ?
O12 Cs1 P O2 -35.0(6) 1_545 . . 1_556 ?
O14 Cs1 P O2 75.0(6) . . . 1_556 ?
Mo2 Cs1 P O2 -84.6(6) 5_656 . . 1_556 ?
Mo3 Cs1 P O2 -19.6(6) 5_546 . . 1_556 ?
O4 Cs1 P C1 -42.7(4) 2_556 . . . ?
O14 Cs1 P C1 68.8(4) 2_556 . . . ?
O7 Cs1 P C1 179.0(3) 5_646 . . . ?
O13 Cs1 P C1 -97.5(3) 1_545 . . . ?
O11 Cs1 P C1 -5.6(3) 6 . . . ?
O3 Cs1 P C1 -115.3(4) . . . . ?
O11 Cs1 P C1 121.9(3) 5_656 . . . ?
O12 Cs1 P C1 -165.3(3) 1_545 . . . ?
O14 Cs1 P C1 -55.2(3) . . . . ?
Mo2 Cs1 P C1 145.1(3) 5_656 . . . ?
Mo3 Cs1 P C1 -149.9(3) 5_546 . . . ?
O1 P O3 Mo3 62.6(4) 1_655 . . 5_546 ?
O2 P O3 Mo3 -62.2(4) 1_556 . . 5_546 ?
C1 P O3 Mo3 -177.6(3) . . . 5_546 ?
Cs1 P O3 Mo3 112.3(4) . . . 5_546 ?
O1 P O3 Cs2 179.9(2) 1_655 . . 1_545 ?
O2 P O3 Cs2 55.1(3) 1_556 . . 1_545 ?
C1 P O3 Cs2 -60.3(4) . . . 1_545 ?
Cs1 P O3 Cs2 -130.4(3) . . . 1_545 ?
O1 P O3 Cs1 -49.7(3) 1_655 . . . ?
O2 P O3 Cs1 -174.5(2) 1_556 . . . ?
C1 P O3 Cs1 70.1(3) . . . . ?
O4 Cs1 O3 P -138.0(3) 2_556 . . . ?
O14 Cs1 O3 P 4.2(4) 2_556 . . . ?
O7 Cs1 O3 P 97.9(3) 5_646 . . . ?
O13 Cs1 O3 P -161.9(3) 1_545 . . . ?
O11 Cs1 O3 P -71.2(3) 6 . . . ?
O11 Cs1 O3 P 51.3(2) 5_656 . . . ?
O12 Cs1 O3 P 131.8(3) 1_545 . . . ?
O14 Cs1 O3 P -112.9(3) . . . . ?
Mo2 Cs1 O3 P 65.7(2) 5_656 . . . ?
Mo3 Cs1 O3 P 127.4(3) 5_546 . . . ?
O4 Cs1 O3 Mo3 94.6(3) 2_556 . . 5_546 ?
O14 Cs1 O3 Mo3 -123.2(3) 2_556 . . 5_546 ?
O7 Cs1 O3 Mo3 -29.44(15) 5_646 . . 5_546 ?
O13 Cs1 O3 Mo3 70.7(2) 1_545 . . 5_546 ?
O11 Cs1 O3 Mo3 161.39(17) 6 . . 5_546 ?
O11 Cs1 O3 Mo3 -76.06(17) 5_656 . . 5_546 ?
O12 Cs1 O3 Mo3 4.4(2) 1_545 . . 5_546 ?
O14 Cs1 O3 Mo3 119.8(3) . . . 5_546 ?
P Cs1 O3 Mo3 -127.4(3) . . . 5_546 ?
Mo2 Cs1 O3 Mo3 -61.72(13) 5_656 . . 5_546 ?
O4 Cs1 O3 Cs2 0.5(3) 2_556 . . 1_545 ?
O14 Cs1 O3 Cs2 142.7(3) 2_556 . . 1_545 ?
O7 Cs1 O3 Cs2 -123.5(2) 5_646 . . 1_545 ?
O13 Cs1 O3 Cs2 -23.4(2) 1_545 . . 1_545 ?
O11 Cs1 O3 Cs2 67.30(16) 6 . . 1_545 ?
O11 Cs1 O3 Cs2 -170.16(16) 5_656 . . 1_545 ?
O12 Cs1 O3 Cs2 -89.66(18) 1_545 . . 1_545 ?
O14 Cs1 O3 Cs2 25.7(3) . . . 1_545 ?
P Cs1 O3 Cs2 138.5(3) . . . 1_545 ?
Mo2 Cs1 O3 Cs2 -155.82(17) 5_656 . . 1_545 ?
Mo3 Cs1 O3 Cs2 -94.10(19) 5_546 . . 1_545 ?
O6 Mo2 O5 Mo1 -175.4(3) 1_455 . . . ?
O11 Mo2 O5 Mo1 78.3(3) . . . . ?
O7 Mo2 O5 Mo1 -52.5(6) 1_455 . . . ?
O2 Mo2 O5 Mo1 -77.1(3) 1_455 . . . ?
O1 Mo2 O5 Mo1 -2.8(3) 5_556 . . . ?
Cs1 Mo2 O5 Mo1 29.6(4) 5_546 . . . ?
Cs2 Mo2 O5 Mo1 -176.3(4) 5_456 . . . ?
Cs1 Mo2 O5 Mo1 84.7(3) 7_544 . . . ?
O6 Mo2 O5 Cs2 0.9(2) 1_455 . . 5_456 ?
O11 Mo2 O5 Cs2 -105.3(2) . . . 5_456 ?
O7 Mo2 O5 Cs2 123.8(4) 1_455 . . 5_456 ?
O2 Mo2 O5 Cs2 99.28(19) 1_455 . . 5_456 ?
O1 Mo2 O5 Cs2 173.5(2) 5_556 . . 5_456 ?
Cs1 Mo2 O5 Cs2 -154.07(8) 5_546 . . 5_456 ?
Cs1 Mo2 O5 Cs2 -98.97(15) 7_544 . . 5_456 ?
O4 Mo1 O5 Mo2 173.8(3) 1_554 . . . ?
O4 Mo1 O5 Mo2 -81.0(4) 5_556 . . . ?
O5 Mo1 O5 Mo2 46.1(2) 5 . . . ?
O1 Mo1 O5 Mo2 87.4(3) 1_554 . . . ?
O1 Mo1 O5 Mo2 2.9(3) 5_556 . . . ?
Cs1 Mo1 O5 Mo2 161.57(16) 2_455 . . . ?
Cs1 Mo1 O5 Mo2 -88.2(3) 7_544 . . . ?
O4 Mo1 O5 Cs2 -1.6(3) 1_554 . . 5_456 ?
O4 Mo1 O5 Cs2 103.6(3) 5_556 . . 5_456 ?
O5 Mo1 O5 Cs2 -129.4(3) 5 . . 5_456 ?
O1 Mo1 O5 Cs2 -88.0(3) 1_554 . . 5_456 ?
O1 Mo1 O5 Cs2 -172.6(3) 5_556 . . 5_456 ?
Cs1 Mo1 O5 Cs2 -13.9(4) 2_455 . . 5_456 ?
Cs1 Mo1 O5 Cs2 96.3(3) 7_544 . . 5_456 ?
O9 Mo3 O8 Cs2 133.7(2) 1_565 . . 5_556 ?
O10 Mo3 O8 Cs2 31.4(2) . . . 5_556 ?
O7 Mo3 O8 Cs2 -123.81(19) 1_565 . . 5_556 ?
O3 Mo3 O8 Cs2 -46.74(18) 5_656 . . 5_556 ?
O2 Mo3 O8 Cs2 -99.3(11) 1_565 . . 5_556 ?
Cs2 Mo3 O8 Cs2 87.18(16) 1_554 . . 5_556 ?
Cs1 Mo3 O8 Cs2 -95.03(17) 5_656 . . 5_556 ?
O8 Mo3 O10 Mo3 -143.3(2) . . . 5 ?
O9 Mo3 O10 Mo3 111.20(19) 1_565 . . 5 ?
O7 Mo3 O10 Mo3 -12.9(3) 1_565 . . 5 ?
O3 Mo3 O10 Mo3 -58.30(13) 5_656 . . 5 ?
O2 Mo3 O10 Mo3 27.89(12) 1_565 . . 5 ?
Cs2 Mo3 O10 Mo3 -113.32(12) 5_556 . . 5 ?
Cs2 Mo3 O10 Mo3 112.29(13) 1_554 . . 5 ?
Cs1 Mo3 O10 Mo3 -71.71(15) 5_656 . . 5 ?
O8 Mo3 O10 Cs2 -30.0(2) . . . 5_556 ?
O9 Mo3 O10 Cs2 -135.5(2) 1_565 . . 5_556 ?
O7 Mo3 O10 Cs2 100.5(3) 1_565 . . 5_556 ?
O3 Mo3 O10 Cs2 55.02(16) 5_656 . . 5_556 ?
O2 Mo3 O10 Cs2 141.21(18) 1_565 . . 5_556 ?
Cs2 Mo3 O10 Cs2 -134.4(3) 1_554 . . 5_556 ?
Cs1 Mo3 O10 Cs2 41.6(3) 5_656 . . 5_556 ?
O8 Mo3 O10 Cs2 104.4(2) . . . 1_554 ?
O9 Mo3 O10 Cs2 -1.1(2) 1_565 . . 1_554 ?
O7 Mo3 O10 Cs2 -125.1(3) 1_565 . . 1_554 ?
O3 Mo3 O10 Cs2 -170.6(2) 5_656 . . 1_554 ?
O2 Mo3 O10 Cs2 -84.40(18) 1_565 . . 1_554 ?
Cs2 Mo3 O10 Cs2 134.4(3) 5_556 . . 1_554 ?
Cs1 Mo3 O10 Cs2 176.01(3) 5_656 . . 1_554 ?
O6 Mo2 O11 Cs1 -90.0(3) 1_455 . . 7_544 ?
O5 Mo2 O11 Cs1 9.3(3) . . . 7_544 ?
O7 Mo2 O11 Cs1 168.1(3) 1_455 . . 7_544 ?
O2 Mo2 O11 Cs1 103.5(5) 1_455 . . 7_544 ?
O1 Mo2 O11 Cs1 79.8(3) 5_556 . . 7_544 ?
Cs1 Mo2 O11 Cs1 149.8(4) 5_546 . . 7_544 ?
Cs2 Mo2 O11 Cs1 -39.4(3) 5_456 . . 7_544 ?
O6 Mo2 O11 Cs1 120.2(2) 1_455 . . 5_546 ?
O5 Mo2 O11 Cs1 -140.52(18) . . . 5_546 ?
O7 Mo2 O11 Cs1 18.3(2) 1_455 . . 5_546 ?
O2 Mo2 O11 Cs1 -46.3(6) 1_455 . . 5_546 ?
O1 Mo2 O11 Cs1 -70.00(18) 5_556 . . 5_546 ?
Cs2 Mo2 O11 Cs1 170.83(7) 5_456 . . 5_546 ?
Cs1 Mo2 O11 Cs1 -149.8(4) 7_544 . . 5_546 ?
O4 Cs1 O14 Cs1 -70.2(5) 2_556 . . 2_456 ?
O14 Cs1 O14 Cs1 30.4(5) 2_556 . . 2_456 ?
O7 Cs1 O14 Cs1 147.8(4) 5_646 . . 2_456 ?
O13 Cs1 O14 Cs1 -139.3(6) 1_545 . . 2_456 ?
O11 Cs1 O14 Cs1 2.3(3) 6 . . 2_456 ?
O3 Cs1 O14 Cs1 124.4(6) . . . 2_456 ?
O11 Cs1 O14 Cs1 100.7(5) 5_656 . . 2_456 ?
O12 Cs1 O14 Cs1 -157.2(4) 1_545 . . 2_456 ?
P Cs1 O14 Cs1 104.6(5) . . . 2_456 ?
Mo2 Cs1 O14 Cs1 122.9(4) 5_656 . . 2_456 ?
Mo3 Cs1 O14 Cs1 151.5(5) 5_546 . . 2_456 ?
O4 Cs1 O14 Cs2 139.5(4) 2_556 . . 1_545 ?
O14 Cs1 O14 Cs2 -119.9(4) 2_556 . . 1_545 ?
O7 Cs1 O14 Cs2 -2.5(4) 5_646 . . 1_545 ?
O13 Cs1 O14 Cs2 70.4(4) 1_545 . . 1_545 ?
O11 Cs1 O14 Cs2 -147.9(5) 6 . . 1_545 ?
O3 Cs1 O14 Cs2 -25.9(3) . . . 1_545 ?
O11 Cs1 O14 Cs2 -49.6(5) 5_656 . . 1_545 ?
O12 Cs1 O14 Cs2 52.6(4) 1_545 . . 1_545 ?
P Cs1 O14 Cs2 -45.7(3) . . . 1_545 ?
Mo2 Cs1 O14 Cs2 -27.3(5) 5_656 . . 1_545 ?
Mo3 Cs1 O14 Cs2 1.2(3) 5_546 . . 1_545 ?
O3 P C1 C6 77.1(7) . . . . ?
O1 P C1 C6 -161.4(6) 1_655 . . . ?
O2 P C1 C6 -39.7(7) 1_556 . . . ?
Cs1 P C1 C6 124.1(6) . . . . ?
O3 P C1 C2 -97.7(7) . . . . ?
O1 P C1 C2 23.8(7) 1_655 . . . ?
O2 P C1 C2 145.5(6) 1_556 . . . ?
Cs1 P C1 C2 -50.7(6) . . . . ?
O3 P C1 Cs2 174.7(3) . . . 5_557 ?
O1 P C1 Cs2 -63.8(3) 1_655 . . 5_557 ?
O2 P C1 Cs2 57.9(4) 1_556 . . 5_557 ?
Cs1 P C1 Cs2 -138.3(2) . . . 5_557 ?
C6 C1 C2 C3 -1.7(12) . . . . ?
P C1 C2 C3 173.0(6) . . . . ?
Cs2 C1 C2 C3 -77.3(7) 5_557 . . . ?
C6 C1 C2 Cs2 75.6(7) . . . 5_557 ?
P C1 C2 Cs2 -109.7(5) . . . 5_557 ?
C1 C2 C3 C4 1.3(12) . . . . ?
Cs2 C2 C3 C4 -75.7(8) 5_557 . . . ?
C1 C2 C3 Cs2 76.9(7) . . . 5_557 ?
C2 C3 C4 C5 -1.0(14) . . . . ?
Cs2 C3 C4 C5 -71.3(9) 5_557 . . . ?
C2 C3 C4 Cs2 70.3(7) . . . 5_557 ?
C3 C4 C5 C6 1.1(15) . . . . ?
Cs2 C4 C5 C6 -65.5(9) 5_557 . . . ?
C2 C1 C6 C5 1.7(13) . . . . ?
P C1 C6 C5 -173.1(7) . . . . ?
Cs2 C1 C6 C5 72.2(8) 5_557 . . . ?
C2 C1 C6 Cs2 -70.5(7) . . . 5_557 ?
P C1 C6 Cs2 114.7(5) . . . 5_557 ?
C4 C5 C6 C1 -1.4(15) . . . . ?
C4 C5 C6 Cs2 65.8(9) . . . 5_557 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.131
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.131
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_K1-5(H3O)0-5[(Mo2O5)(O3PC6H5)2]
_database_code_depnum_ccdc_archive 'CCDC 1568791'
_audit_update_record             
;
2017-10-16 deposited with the CCDC.
2017-11-06 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H11.50 K1.50 Mo2 O11.50 P2'
_chemical_formula_sum            'C12 H11.50 K1.50 Mo2 O11.50 P2'
_chemical_formula_weight         652.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   p-1
_space_group_name_Hall           '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5100(7)
_cell_length_b                   9.9726(9)
_cell_length_c                   20.4436(18)
_cell_angle_alpha                82.953(4)
_cell_angle_beta                 83.859(4)
_cell_angle_gamma                89.931(4)
_cell_volume                     1913.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4728
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      27.96

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1272
_exptl_absorpt_coefficient_mu    1.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3171
_exptl_absorpt_correction_T_max  0.8355
_exptl_absorpt_process_details   SADABS(Bruker,2004)

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker ApexII ccd area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21281
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0784
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.01
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6609
_reflns_number_gt                4362
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       APEXII,Bruker,2004
_computing_cell_refinement       APEXII,Bruker,2004
_computing_data_reduction        SAINT,Bruker,2004
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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 > 2sigma(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)+(0.1032P)²+29.6444P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0049(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6609
_refine_ls_number_parameters     513
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0691
_refine_ls_wR_factor_ref         0.2026
_refine_ls_wR_factor_gt          0.1727
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.38032(10) 0.91291(10) 0.37320(5) 0.0088(3) Uani 1 1 d . . .
Mo2 Mo 0.17756(10) 0.41228(10) 0.37399(5) 0.0092(3) Uani 1 1 d . . .
Mo3 Mo 0.67809(10) 0.15049(10) 0.37310(5) 0.0089(3) Uani 1 1 d . . .
Mo4 Mo 0.87952(10) 0.65068(10) 0.37332(5) 0.0092(3) Uani 1 1 d . . .
P1 P 0.4066(3) 0.2227(3) 0.28235(15) 0.0106(7) Uani 1 1 d . . .
P2 P 0.1931(3) 0.7217(3) 0.28320(15) 0.0091(6) Uani 1 1 d . . .
P3 P 0.6923(3) 0.8866(3) 0.28166(15) 0.0090(6) Uani 1 1 d . . .
P4 P 0.9074(3) 1.3859(3) 0.28280(15) 0.0086(6) Uani 1 1 d . . .
K1 K 0.0359(3) 1.0380(3) 0.34571(18) 0.0298(8) Uani 1 1 d . . .
K2 K 0.5366(3) 0.5390(3) 0.34104(18) 0.0318(8) Uani 1 1 d . . .
K3 K 0.3359(6) 1.1789(5) 0.5003(3) 0.026(3) Uani 0.52(5) 1 d P . .
O3W O 0.3359(6) 1.1789(5) 0.5003(3) 0.13(6) Uiso 0.48(5) 1 d P . .
K4 K 0.1653(6) 0.6779(6) 0.5000(3) 0.026(4) Uani 0.52(5) 1 d P . .
O4W O 0.1653(6) 0.6779(6) 0.5000(3) 0.16(8) Uiso 0.48(5) 1 d P . .
O1 O 0.3381(8) 0.3368(8) 0.3182(4) 0.0130(18) Uani 1 1 d . . .
O2 O 0.0223(8) 0.5248(8) 0.3992(4) 0.0148(18) Uani 1 1 d . . .
O3 O 0.2457(8) 0.9569(9) 0.4286(4) 0.018(2) Uani 1 1 d . . .
O4 O 0.7582(9) 0.0049(8) 0.3065(4) 0.0163(19) Uani 1 1 d . . .
O5 O 0.8419(8) 0.2520(8) 0.3187(4) 0.0142(18) Uani 1 1 d . . .
O6 O 0.8293(8) 0.5064(8) 0.3073(4) 0.0143(18) Uani 1 1 d . . .
O7 O 0.5645(8) 1.2180(8) 0.2898(4) 0.0122(18) Uani 1 1 d . . .
O8 O 0.7456(9) 0.7544(8) 0.3164(4) 0.0180(19) Uani 1 1 d . . .
O9 O 0.0335(8) 0.7184(8) 0.2906(4) 0.0153(19) Uani 1 1 d . . .
O10 O 0.5318(8) 0.8856(8) 0.2896(4) 0.0126(18) Uani 1 1 d . . .
O11 O 0.1112(9) 0.2612(8) 0.4128(4) 0.019(2) Uani 1 1 d . . .
O12 O 0.0648(8) 0.3861(8) 0.2906(4) 0.0140(18) Uani 1 1 d . . .
O13 O 0.2430(8) 0.8392(8) 0.3180(4) 0.0168(19) Uani 1 1 d . . .
O14 O 0.4305(9) 0.7607(9) 0.4118(4) 0.021(2) Uani 1 1 d . . .
O15 O 0.2592(8) 0.5895(8) 0.3082(4) 0.0156(19) Uani 1 1 d . . .
O16 O 0.9278(9) 0.7810(9) 0.4128(4) 0.022(2) Uani 1 1 d . . .
O17 O 0.3304(9) 0.0925(8) 0.3060(4) 0.0168(19) Uani 1 1 d . . .
O18 O 0.7885(9) 0.0803(9) 0.4280(4) 0.0171(19) Uani 1 1 d . . .
O19 O 0.2887(9) 0.4548(8) 0.4282(4) 0.0146(18) Uani 1 1 d . . .
O20 O 0.5229(8) 0.0263(8) 0.3986(4) 0.0163(19) Uani 1 1 d . . .
O21 O 0.7441(9) 0.5826(9) 0.4274(4) 0.018(2) Uani 1 1 d . . .
O22 O 0.6134(9) 0.2816(9) 0.4120(4) 0.019(2) Uiso 1 1 d . . .
C1 C 0.3911(13) 0.2655(12) 0.1950(6) 0.015(3) Uani 1 1 d . . .
C2 C 0.507(2) 0.299(3) 0.1510(9) 0.068(7) Uani 1 1 d . . .
H2 H 0.5956 0.2958 0.1660 0.082 Uiso 1 1 calc R . .
C3 C 0.495(2) 0.339(3) 0.0845(9) 0.074(7) Uani 1 1 d . . .
H3 H 0.5759 0.3674 0.0564 0.088 Uiso 1 1 calc R . .
C4 C 0.3696(18) 0.3355(19) 0.0601(8) 0.044(4) Uani 1 1 d . . .
H4 H 0.3640 0.3537 0.0148 0.053 Uiso 1 1 calc R . .
C5 C 0.252(2) 0.3057(16) 0.1021(8) 0.046(5) Uani 1 1 d . . .
H5 H 0.1644 0.3110 0.0861 0.055 Uiso 1 1 calc R . .
C6 C 0.2609(17) 0.2662(17) 0.1708(8) 0.037(4) Uani 1 1 d . . .
H6 H 0.1797 0.2410 0.1991 0.044 Uiso 1 1 calc R . .
C7 C 0.2517(14) 0.7631(13) 0.1972(6) 0.018(3) Uani 1 1 d . . .
C8 C 0.2665(19) 0.6599(19) 0.1565(9) 0.047(4) Uani 1 1 d . . .
H8 H 0.2486 0.5702 0.1739 0.056 Uiso 1 1 calc R . .
C9 C 0.309(2) 0.695(2) 0.0882(10) 0.065(6) Uani 1 1 d . . .
H9 H 0.3223 0.6275 0.0608 0.078 Uiso 1 1 calc R . .
C10 C 0.3316(18) 0.8269(19) 0.0616(9) 0.046(4) Uiso 1 1 d . . .
H10 H 0.3604 0.8483 0.0166 0.055 Uiso 1 1 calc R . .
C11 C 0.3117(18) 0.925(2) 0.1009(9) 0.050(5) Uani 1 1 d . . .
H11 H 0.3233 1.0144 0.0820 0.061 Uiso 1 1 calc R . .
C12 C 0.2741(15) 0.8973(15) 0.1691(8) 0.031(4) Uani 1 1 d . . .
H12 H 0.2641 0.9671 0.1954 0.038 Uiso 1 1 calc R . .
C13 C 0.7493(12) 0.8892(11) 0.1942(6) 0.011(2) Uani 1 1 d . . .
C14 C 0.8867(17) 0.8901(18) 0.1697(8) 0.042(4) Uani 1 1 d . . .
H14 H 0.9551 0.8939 0.1987 0.050 Uiso 1 1 calc R . .
C15 C 0.931(2) 0.886(2) 0.1029(9) 0.060(6) Uani 1 1 d . . .
H15 H 1.0264 0.8807 0.0885 0.072 Uiso 1 1 calc R . .
C16 C 0.8344(18) 0.8885(17) 0.0594(7) 0.038(4) Uani 1 1 d . . .
H16 H 0.8623 0.8875 0.0145 0.045 Uiso 1 1 calc R . .
C17 C 0.693(2) 0.893(3) 0.0830(9) 0.080(8) Uani 1 1 d . . .
H17 H 0.6248 0.8968 0.0532 0.095 Uiso 1 1 calc R . .
C18 C 0.650(2) 0.891(3) 0.1494(10) 0.073(7) Uani 1 1 d . . .
H18 H 0.5545 0.8919 0.1642 0.088 Uiso 1 1 calc R . .
C19 C 0.8881(13) 0.3866(12) 0.1969(6) 0.015(3) Uani 1 1 d . . .
C2O C 0.892(2) 0.5073(19) 0.1561(8) 0.049(5) Uani 1 1 d . . .
H2O H 0.8985 0.5891 0.1731 0.059 Uiso 1 1 calc R . .
C21 C 0.886(2) 0.503(2) 0.0875(9) 0.060(6) Uani 1 1 d . . .
H21 H 0.8893 0.5842 0.0594 0.072 Uiso 1 1 calc R . .
C22 C 0.8745(18) 0.3884(18) 0.0618(9) 0.044(4) Uiso 1 1 d . . .
H22 H 0.8719 0.3901 0.0164 0.053 Uiso 1 1 calc R . .
C23 C 0.8671(18) 0.270(2) 0.1009(9) 0.051(5) Uani 1 1 d . . .
H23 H 0.8580 0.1897 0.0826 0.061 Uiso 1 1 calc R . .
C24 C 0.8729(16) 0.2659(18) 0.1701(8) 0.038(4) Uani 1 1 d . . .
H24 H 0.8668 0.1838 0.1974 0.046 Uiso 1 1 calc R . .


_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
Mo1 O3 1.710(8) . ?
Mo1 O14 1.715(9) . ?
Mo1 O20 1.919(8) 1_565 ?
Mo1 O13 2.011(8) . ?
Mo1 O10 2.158(8) . ?
Mo1 O17 2.202(8) 1_565 ?
Mo1 K1 3.580(3) . ?
Mo1 K4 3.712(6) . ?
Mo1 K3 3.926(5) . ?
Mo1 K3 3.964(5) 2_676 ?
Mo1 K2 4.114(3) . ?
Mo2 O19 1.701(8) . ?
Mo2 O11 1.703(8) . ?
Mo2 O2 1.918(8) . ?
Mo2 O1 2.008(8) . ?
Mo2 O12 2.151(8) . ?
Mo2 O15 2.176(8) . ?
Mo2 K2 3.608(3) . ?
Mo2 K3 3.702(5) 1_545 ?
Mo2 K4 3.908(6) . ?
Mo2 K4 3.965(6) 2_566 ?
Mo2 K1 4.098(3) 1_545 ?
Mo3 O22 1.694(9) . ?
Mo3 O18 1.706(8) . ?
Mo3 O20 1.915(8) . ?
Mo3 O5 2.012(8) . ?
Mo3 O7 2.152(8) 1_545 ?
Mo3 O4 2.192(8) . ?
Mo3 K1 3.590(3) 1_645 ?
Mo3 K4 3.715(5) 2_666 ?
Mo3 K3 3.917(6) 2_666 ?
Mo3 K3 3.975(5) 1_545 ?
Mo3 K2 4.099(3) . ?
Mo4 O21 1.690(8) . ?
Mo4 O16 1.700(8) . ?
Mo4 O2 1.921(8) 1_655 ?
Mo4 O8 2.017(8) . ?
Mo4 O9 2.157(8) 1_655 ?
Mo4 O6 2.177(8) . ?
Mo4 K2 3.600(3) . ?
Mo4 K3 3.701(5) 2_676 ?
Mo4 K4 3.913(6) 2_666 ?
Mo4 K4 3.980(5) 1_655 ?
Mo4 K1 4.092(3) 1_655 ?
P1 O17 1.490(9) . ?
P1 O7 1.525(8) 1_545 ?
P1 O1 1.536(9) . ?
P1 C1 1.806(13) . ?
P1 K2 3.765(4) . ?
P2 O9 1.509(8) . ?
P2 O15 1.515(9) . ?
P2 O13 1.543(8) . ?
P2 C7 1.785(13) . ?
P2 K1 3.792(4) . ?
P3 O4 1.503(9) 1_565 ?
P3 O10 1.517(8) . ?
P3 O8 1.531(9) . ?
P3 C13 1.809(12) . ?
P3 K2 3.779(4) . ?
P4 O6 1.520(9) 1_565 ?
P4 O12 1.523(8) 1_665 ?
P4 O5 1.540(8) 1_565 ?
P4 C19 1.785(12) 1_565 ?
P4 K1 3.797(4) 1_655 ?
K1 O18 2.806(9) 1_465 ?
K1 O3 2.809(9) . ?
K1 O13 2.857(9) . ?
K1 O5 2.860(9) 1_465 ?
K1 O17 2.865(9) 1_565 ?
K1 O4 2.872(9) 1_465 ?
K1 O11 2.883(9) 1_565 ?
K1 O16 2.889(10) 1_455 ?
K1 Mo3 3.590(3) 1_465 ?
K1 P4 3.797(4) 1_455 ?
K2 O15 2.821(8) . ?
K2 O6 2.824(9) . ?
K2 O21 2.853(9) . ?
K2 O19 2.859(9) . ?
K2 O1 2.877(9) . ?
K2 O8 2.890(9) . ?
K2 O14 2.910(10) . ?
K2 O22 2.921(9) . ?
K3 O16 2.971(10) 2_676 ?
K3 O3 2.975(10) . ?
K3 O11 2.982(10) 1_565 ?
K3 O18 2.989(10) 2_666 ?
K3 O21 3.007(10) 2_676 ?
K3 O19 3.015(10) 1_565 ?
K3 O14 3.106(10) 2_676 ?
K3 O20 3.127(10) 1_565 ?
K3 O22 3.132(10) 1_565 ?
K3 O20 3.132(10) 2_666 ?
K3 Mo4 3.701(5) 2_676 ?
K3 Mo2 3.702(5) 1_565 ?
K4 O22 2.971(10) 2_666 ?
K4 O19 2.984(10) . ?
K4 O14 2.994(10) . ?
K4 O21 3.003(10) 2_666 ?
K4 O18 3.031(10) 2_666 ?
K4 O3 3.038(10) . ?
K4 O2 3.117(10) 2_566 ?
K4 O11 3.118(10) 2_566 ?
K4 O16 3.121(11) 1_455 ?
K4 O2 3.130(10) . ?
K4 Mo3 3.715(5) 2_666 ?
O2 Mo4 1.921(8) 1_455 ?
O2 K4 3.117(10) 2_566 ?
O4 P3 1.503(8) 1_545 ?
O4 K1 2.872(9) 1_645 ?
O5 P4 1.540(8) 1_545 ?
O5 K1 2.860(9) 1_645 ?
O6 P4 1.520(9) 1_545 ?
O7 P1 1.525(8) 1_565 ?
O7 Mo3 2.152(8) 1_565 ?
O9 Mo4 2.157(8) 1_455 ?
O11 K1 2.883(9) 1_545 ?
O11 K3 2.982(10) 1_545 ?
O11 K4 3.118(10) 2_566 ?
O12 P4 1.523(8) 1_445 ?
O14 K3 3.106(10) 2_676 ?
O16 K1 2.889(10) 1_655 ?
O16 K3 2.971(10) 2_676 ?
O16 K4 3.121(11) 1_655 ?
O17 Mo1 2.202(8) 1_545 ?
O17 K1 2.865(9) 1_545 ?
O18 K1 2.806(9) 1_645 ?
O18 K3 2.989(10) 2_666 ?
O18 K4 3.031(10) 2_666 ?
O19 K3 3.015(10) 1_545 ?
O20 Mo1 1.919(8) 1_545 ?
O20 K3 3.127(10) 1_545 ?
O20 K3 3.132(10) 2_666 ?
O21 K4 3.003(10) 2_666 ?
O21 K3 3.007(10) 2_676 ?
O22 K4 2.971(10) 2_666 ?
O22 K3 3.132(10) 1_545 ?
C1 C2 1.36(2) . ?
C1 C6 1.38(2) . ?
C2 C3 1.38(3) . ?
C3 C4 1.35(2) . ?
C4 C5 1.34(2) . ?
C5 C6 1.42(2) . ?
C7 C12 1.397(18) . ?
C7 C8 1.40(2) . ?
C8 C9 1.41(3) . ?
C9 C10 1.37(3) . ?
C10 C11 1.34(3) . ?
C11 C12 1.40(2) . ?
C13 C14 1.348(19) . ?
C13 C18 1.38(2) . ?
C14 C15 1.39(2) . ?
C15 C16 1.34(3) . ?
C16 C17 1.39(3) . ?
C17 C18 1.37(3) . ?
C19 C2O 1.38(2) . ?
C19 C24 1.396(19) . ?
C19 P4 1.785(12) 1_545 ?
C2O C21 1.42(2) . ?
C21 C22 1.33(3) . ?
C22 C23 1.34(3) . ?
C23 C24 1.42(2) . ?

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
O3 Mo1 O14 101.8(4) . . ?
O3 Mo1 O20 96.5(4) . 1_565 ?
O14 Mo1 O20 98.9(4) . 1_565 ?
O3 Mo1 O13 91.6(4) . . ?
O14 Mo1 O13 97.1(4) . . ?
O20 Mo1 O13 160.2(4) 1_565 . ?
O3 Mo1 O10 168.7(4) . . ?
O14 Mo1 O10 88.8(4) . . ?
O20 Mo1 O10 85.3(3) 1_565 . ?
O13 Mo1 O10 83.3(3) . . ?
O3 Mo1 O17 87.8(4) . 1_565 ?
O14 Mo1 O17 169.0(4) . 1_565 ?
O20 Mo1 O17 85.0(3) 1_565 1_565 ?
O13 Mo1 O17 77.3(3) . 1_565 ?
O10 Mo1 O17 81.3(3) . 1_565 ?
O3 Mo1 K1 50.1(3) . . ?
O14 Mo1 K1 130.4(3) . . ?
O20 Mo1 K1 121.5(3) 1_565 . ?
O13 Mo1 K1 52.8(3) . . ?
O10 Mo1 K1 119.7(2) . . ?
O17 Mo1 K1 53.1(2) 1_565 . ?
O3 Mo1 K4 53.9(3) . . ?
O14 Mo1 K4 52.4(3) . . ?
O20 Mo1 K4 120.5(3) 1_565 . ?
O13 Mo1 K4 78.8(3) . . ?
O10 Mo1 K4 134.0(2) . . ?
O17 Mo1 K4 133.8(2) 1_565 . ?
K1 Mo1 K4 80.91(11) . . ?
O3 Mo1 K3 45.0(3) . . ?
O14 Mo1 K3 110.0(3) . . ?
O20 Mo1 K3 51.8(3) 1_565 . ?
O13 Mo1 K3 131.7(3) . . ?
O10 Mo1 K3 134.4(2) . . ?
O17 Mo1 K3 80.5(2) 1_565 . ?
K1 Mo1 K3 79.55(9) . . ?
K4 Mo1 K3 86.91(12) . . ?
O3 Mo1 K3 98.0(3) . 2_676 ?
O14 Mo1 K3 48.5(3) . 2_676 ?
O20 Mo1 K3 50.9(3) 1_565 2_676 ?
O13 Mo1 K3 145.5(3) . 2_676 ?
O10 Mo1 K3 91.8(2) . 2_676 ?
O17 Mo1 K3 135.9(2) 1_565 2_676 ?
K1 Mo1 K3 148.02(10) . 2_676 ?
K4 Mo1 K3 80.33(12) . 2_676 ?
K3 Mo1 K3 73.79(12) . 2_676 ?
O3 Mo1 K2 130.4(3) . . ?
O14 Mo1 K2 36.1(3) . . ?
O20 Mo1 K2 111.4(2) 1_565 . ?
O13 Mo1 K2 75.7(3) . . ?
O10 Mo1 K2 58.0(2) . . ?
O17 Mo1 K2 133.0(2) 1_565 . ?
K1 Mo1 K2 126.87(7) . . ?
K4 Mo1 K2 76.52(10) . . ?
K3 Mo1 K2 144.67(9) . . ?
K3 Mo1 K2 72.80(9) 2_676 . ?
O19 Mo2 O11 101.5(4) . . ?
O19 Mo2 O2 97.9(4) . . ?
O11 Mo2 O2 98.7(4) . . ?
O19 Mo2 O1 91.3(4) . . ?
O11 Mo2 O1 96.6(4) . . ?
O2 Mo2 O1 160.2(3) . . ?
O19 Mo2 O12 168.0(4) . . ?
O11 Mo2 O12 89.5(4) . . ?
O2 Mo2 O12 84.9(3) . . ?
O1 Mo2 O12 82.7(3) . . ?
O19 Mo2 O15 87.0(4) . . ?
O11 Mo2 O15 169.8(4) . . ?
O2 Mo2 O15 85.6(3) . . ?
O1 Mo2 O15 77.4(3) . . ?
O12 Mo2 O15 81.6(3) . . ?
O19 Mo2 K2 50.9(3) . . ?
O11 Mo2 K2 130.8(3) . . ?
O2 Mo2 K2 122.2(2) . . ?
O1 Mo2 K2 52.7(2) . . ?
O12 Mo2 K2 117.9(2) . . ?
O15 Mo2 K2 51.4(2) . . ?
O19 Mo2 K3 53.4(3) . 1_545 ?
O11 Mo2 K3 52.3(3) . 1_545 ?
O2 Mo2 K3 120.6(3) . 1_545 ?
O1 Mo2 K3 78.9(2) . 1_545 ?
O12 Mo2 K3 134.4(2) . 1_545 ?
O15 Mo2 K3 132.8(2) . 1_545 ?
K2 Mo2 K3 81.90(10) . 1_545 ?
O19 Mo2 K4 45.8(3) . . ?
O11 Mo2 K4 110.0(3) . . ?
O2 Mo2 K4 52.4(3) . . ?
O1 Mo2 K4 132.3(2) . . ?
O12 Mo2 K4 134.3(2) . . ?
O15 Mo2 K4 80.0(2) . . ?
K2 Mo2 K4 80.39(10) . . ?
K3 Mo2 K4 86.83(12) 1_545 . ?
O19 Mo2 K4 99.0(3) . 2_566 ?
O11 Mo2 K4 48.8(3) . 2_566 ?
O2 Mo2 K4 50.5(3) . 2_566 ?
O1 Mo2 K4 145.1(2) . 2_566 ?
O12 Mo2 K4 91.7(2) . 2_566 ?
O15 Mo2 K4 136.0(2) . 2_566 ?
K2 Mo2 K4 149.80(10) . 2_566 ?
K3 Mo2 K4 80.84(12) 1_545 2_566 ?
K4 Mo2 K4 74.09(13) . 2_566 ?
O19 Mo2 K1 129.3(3) . 1_545 ?
O11 Mo2 K1 35.4(3) . 1_545 ?
O2 Mo2 K1 110.8(2) . 1_545 ?
O1 Mo2 K1 75.6(2) . 1_545 ?
O12 Mo2 K1 59.1(2) . 1_545 ?
O15 Mo2 K1 134.4(2) . 1_545 ?
K2 Mo2 K1 126.72(7) . 1_545 ?
K3 Mo2 K1 75.96(10) 1_545 1_545 ?
K4 Mo2 K1 143.99(10) . 1_545 ?
K4 Mo2 K1 72.11(9) 2_566 1_545 ?
O22 Mo3 O18 100.8(4) . . ?
O22 Mo3 O20 98.8(4) . . ?
O18 Mo3 O20 97.6(4) . . ?
O22 Mo3 O5 96.6(4) . . ?
O18 Mo3 O5 90.4(4) . . ?
O20 Mo3 O5 161.0(3) . . ?
O22 Mo3 O7 90.0(4) . 1_545 ?
O18 Mo3 O7 168.5(4) . 1_545 ?
O20 Mo3 O7 84.6(3) . 1_545 ?
O5 Mo3 O7 84.2(3) . 1_545 ?
O22 Mo3 O4 169.8(4) . . ?
O18 Mo3 O4 87.9(4) . . ?
O20 Mo3 O4 85.4(3) . . ?
O5 Mo3 O4 77.7(3) . . ?
O7 Mo3 O4 81.1(3) 1_545 . ?
O22 Mo3 K1 129.6(3) . 1_645 ?
O18 Mo3 K1 49.7(3) . 1_645 ?
O20 Mo3 K1 121.9(3) . 1_645 ?
O5 Mo3 K1 52.7(2) . 1_645 ?
O7 Mo3 K1 119.8(2) 1_545 1_645 ?
O4 Mo3 K1 53.1(2) . 1_645 ?
O22 Mo3 K4 51.4(3) . 2_666 ?
O18 Mo3 K4 53.6(3) . 2_666 ?
O20 Mo3 K4 120.3(3) . 2_666 ?
O5 Mo3 K4 78.3(2) . 2_666 ?
O7 Mo3 K4 134.4(2) 1_545 2_666 ?
O4 Mo3 K4 133.8(2) . 2_666 ?
K1 Mo3 K4 81.02(10) 1_645 2_666 ?
O22 Mo3 K3 109.7(3) . 2_666 ?
O18 Mo3 K3 45.8(3) . 2_666 ?
O20 Mo3 K3 52.2(3) . 2_666 ?
O5 Mo3 K3 131.3(3) . 2_666 ?
O7 Mo3 K3 133.9(2) 1_545 2_666 ?
O4 Mo3 K3 80.2(2) . 2_666 ?
K1 Mo3 K3 79.40(10) 1_645 2_666 ?
K4 Mo3 K3 86.99(12) 2_666 2_666 ?
O22 Mo3 K3 48.9(3) . 1_545 ?
O18 Mo3 K3 98.3(3) . 1_545 ?
O20 Mo3 K3 50.5(3) . 1_545 ?
O5 Mo3 K3 145.3(3) . 1_545 ?
O7 Mo3 K3 91.9(2) 1_545 1_545 ?
O4 Mo3 K3 135.8(2) . 1_545 ?
K1 Mo3 K3 147.81(10) 1_645 1_545 ?
K4 Mo3 K3 80.15(12) 2_666 1_545 ?
K3 Mo3 K3 73.77(12) 2_666 1_545 ?
O22 Mo3 K2 36.6(3) . . ?
O18 Mo3 K2 130.0(3) . . ?
O20 Mo3 K2 110.8(2) . . ?
O5 Mo3 K2 76.0(2) . . ?
O7 Mo3 K2 58.4(2) 1_545 . ?
O4 Mo3 K2 133.1(2) . . ?
K1 Mo3 K2 127.09(7) 1_645 . ?
K4 Mo3 K2 76.53(10) 2_666 . ?
K3 Mo3 K2 144.70(10) 2_666 . ?
K3 Mo3 K2 72.79(9) 1_545 . ?
O21 Mo4 O16 100.7(4) . . ?
O21 Mo4 O2 97.7(4) . 1_655 ?
O16 Mo4 O2 98.4(4) . 1_655 ?
O21 Mo4 O8 91.8(4) . . ?
O16 Mo4 O8 97.2(4) . . ?
O2 Mo4 O8 159.9(4) 1_655 . ?
O21 Mo4 O9 169.0(4) . 1_655 ?
O16 Mo4 O9 89.5(4) . 1_655 ?
O2 Mo4 O9 84.7(3) 1_655 1_655 ?
O8 Mo4 O9 82.9(3) . 1_655 ?
O21 Mo4 O6 87.7(4) . . ?
O16 Mo4 O6 170.2(4) . . ?
O2 Mo4 O6 85.4(3) 1_655 . ?
O8 Mo4 O6 77.2(3) . . ?
O9 Mo4 O6 81.8(3) 1_655 . ?
O21 Mo4 K2 50.9(3) . . ?
O16 Mo4 K2 131.0(3) . . ?
O2 Mo4 K2 121.7(2) 1_655 . ?
O8 Mo4 K2 53.3(2) . . ?
O9 Mo4 K2 118.9(2) 1_655 . ?
O6 Mo4 K2 51.7(2) . . ?
O21 Mo4 K3 53.1(3) . 2_676 ?
O16 Mo4 K3 51.9(3) . 2_676 ?
O2 Mo4 K3 120.2(3) 1_655 2_676 ?
O8 Mo4 K3 79.6(3) . 2_676 ?
O9 Mo4 K3 134.4(2) 1_655 2_676 ?
O6 Mo4 K3 133.3(2) . 2_676 ?
K2 Mo4 K3 82.10(10) . 2_676 ?
O21 Mo4 K4 46.2(3) . 2_666 ?
O16 Mo4 K4 109.2(3) . 2_666 ?
O2 Mo4 K4 51.8(3) 1_655 2_666 ?
O8 Mo4 K4 132.8(3) . 2_666 ?
O9 Mo4 K4 133.8(2) 1_655 2_666 ?
O6 Mo4 K4 80.3(2) . 2_666 ?
K2 Mo4 K4 80.27(10) . 2_666 ?
K3 Mo4 K4 86.76(12) 2_676 2_666 ?
O21 Mo4 K4 98.9(3) . 1_655 ?
O16 Mo4 K4 48.4(3) . 1_655 ?
O2 Mo4 K4 50.5(3) 1_655 1_655 ?
O8 Mo4 K4 145.2(3) . 1_655 ?
O9 Mo4 K4 90.9(2) 1_655 1_655 ?
O6 Mo4 K4 135.8(2) . 1_655 ?
K2 Mo4 K4 149.52(10) . 1_655 ?
K3 Mo4 K4 80.63(12) 2_676 1_655 ?
K4 Mo4 K4 73.86(13) 2_666 1_655 ?
O21 Mo4 K1 128.9(3) . 1_655 ?
O16 Mo4 K1 35.7(3) . 1_655 ?
O2 Mo4 K1 110.8(2) 1_655 1_655 ?
O8 Mo4 K1 75.8(2) . 1_655 ?
O9 Mo4 K1 59.0(2) 1_655 1_655 ?
O6 Mo4 K1 134.4(2) . 1_655 ?
K2 Mo4 K1 127.36(7) . 1_655 ?
K3 Mo4 K1 75.88(10) 2_676 1_655 ?
K4 Mo4 K1 143.47(9) 2_666 1_655 ?
K4 Mo4 K1 71.76(9) 1_655 1_655 ?
O17 P1 O7 113.8(5) . 1_545 ?
O17 P1 O1 110.2(5) . . ?
O7 P1 O1 109.8(4) 1_545 . ?
O17 P1 C1 108.9(5) . . ?
O7 P1 C1 106.5(5) 1_545 . ?
O1 P1 C1 107.3(5) . . ?
O17 P1 K2 142.5(4) . . ?
O7 P1 K2 67.9(3) 1_545 . ?
O1 P1 K2 44.4(3) . . ?
C1 P1 K2 105.9(4) . . ?
O9 P2 O15 114.0(5) . . ?
O9 P2 O13 108.6(5) . . ?
O15 P2 O13 111.3(5) . . ?
O9 P2 C7 107.7(5) . . ?
O15 P2 C7 108.7(5) . . ?
O13 P2 C7 106.1(5) . . ?
O9 P2 K1 67.7(3) . . ?
O15 P2 K1 140.7(4) . . ?
O13 P2 K1 42.7(3) . . ?
C7 P2 K1 107.5(4) . . ?
O4 P3 O10 114.3(5) 1_565 . ?
O4 P3 O8 109.8(5) 1_565 . ?
O10 P3 O8 109.5(5) . . ?
O4 P3 C13 109.0(5) 1_565 . ?
O10 P3 C13 107.3(5) . . ?
O8 P3 C13 106.6(5) . . ?
O4 P3 K2 141.5(4) 1_565 . ?
O10 P3 K2 67.4(3) . . ?
O8 P3 K2 44.4(3) . . ?
C13 P3 K2 106.5(4) . . ?
O6 P4 O12 113.8(5) 1_565 1_665 ?
O6 P4 O5 111.0(5) 1_565 1_565 ?
O12 P4 O5 108.4(5) 1_665 1_565 ?
O6 P4 C19 108.6(5) 1_565 1_565 ?
O12 P4 C19 108.0(5) 1_665 1_565 ?
O5 P4 C19 106.8(5) 1_565 1_565 ?
O6 P4 K1 141.0(4) 1_565 1_655 ?
O12 P4 K1 67.8(3) 1_665 1_655 ?
O5 P4 K1 42.6(3) 1_565 1_655 ?
C19 P4 K1 107.3(4) 1_565 1_655 ?
O18 K1 O3 107.2(3) 1_465 . ?
O18 K1 O13 142.5(3) 1_465 . ?
O3 K1 O13 56.4(2) . . ?
O18 K1 O5 55.7(2) 1_465 1_465 ?
O3 K1 O5 141.5(3) . 1_465 ?
O13 K1 O5 157.7(3) . 1_465 ?
O18 K1 O17 149.8(3) 1_465 1_565 ?
O3 K1 O17 57.7(2) . 1_565 ?
O13 K1 O17 54.8(2) . 1_565 ?
O5 K1 O17 117.7(3) 1_465 1_565 ?
O18 K1 O4 57.4(2) 1_465 1_465 ?
O3 K1 O4 150.2(3) . 1_465 ?
O13 K1 O4 118.2(2) . 1_465 ?
O5 K1 O4 54.8(2) 1_465 1_465 ?
O17 K1 O4 147.8(3) 1_565 1_465 ?
O18 K1 O11 76.6(2) 1_465 1_565 ?
O3 K1 O11 70.5(3) . 1_565 ?
O13 K1 O11 119.2(2) . 1_565 ?
O5 K1 O11 71.9(2) 1_465 1_565 ?
O17 K1 O11 73.6(2) 1_565 1_565 ?
O4 K1 O11 122.6(3) 1_465 1_565 ?
O18 K1 O16 70.8(3) 1_465 1_455 ?
O3 K1 O16 77.4(3) . 1_455 ?
O13 K1 O16 72.6(2) . 1_455 ?
O5 K1 O16 119.0(3) 1_465 1_455 ?
O17 K1 O16 123.3(3) 1_565 1_455 ?
O4 K1 O16 73.4(3) 1_465 1_455 ?
O11 K1 O16 124.1(3) 1_565 1_455 ?
O18 K1 Mo1 134.7(2) 1_465 . ?
O3 K1 Mo1 27.85(17) . . ?
O13 K1 Mo1 34.12(16) . . ?
O5 K1 Mo1 152.43(19) 1_465 . ?
O17 K1 Mo1 37.96(17) 1_565 . ?
O4 K1 Mo1 151.4(2) 1_465 . ?
O11 K1 Mo1 85.46(18) 1_565 . ?
O16 K1 Mo1 86.54(19) 1_455 . ?
O18 K1 Mo3 27.62(17) 1_465 1_465 ?
O3 K1 Mo3 134.5(2) . 1_465 ?
O13 K1 Mo3 152.83(19) . 1_465 ?
O5 K1 Mo3 34.02(16) 1_465 1_465 ?
O17 K1 Mo3 150.9(2) 1_565 1_465 ?
O4 K1 Mo3 37.62(17) 1_465 1_465 ?
O11 K1 Mo3 86.10(19) 1_565 1_465 ?
O16 K1 Mo3 85.29(19) 1_455 1_465 ?
Mo1 K1 Mo3 162.23(11) . 1_465 ?
O18 K1 P2 132.0(2) 1_465 . ?
O3 K1 P2 74.61(19) . . ?
O13 K1 P2 21.47(16) . . ?
O5 K1 P2 143.6(2) 1_465 . ?
O17 K1 P2 72.78(18) 1_565 . ?
O4 K1 P2 96.74(19) 1_465 . ?
O11 K1 P2 140.7(2) 1_565 . ?
O16 K1 P2 62.70(19) 1_455 . ?
Mo1 K1 P2 55.36(6) . . ?
Mo3 K1 P2 132.30(10) 1_465 . ?
O18 K1 P4 74.10(19) 1_465 1_455 ?
O3 K1 P4 131.5(2) . 1_455 ?
O13 K1 P4 143.1(2) . 1_455 ?
O5 K1 P4 21.38(16) 1_465 1_455 ?
O17 K1 P4 96.31(19) 1_565 1_455 ?
O4 K1 P4 72.48(18) 1_465 1_455 ?
O11 K1 P4 62.62(18) 1_565 1_455 ?
O16 K1 P4 140.4(2) 1_455 1_455 ?
Mo1 K1 P4 132.19(10) . 1_455 ?
Mo3 K1 P4 55.24(6) 1_465 1_455 ?
P2 K1 P4 141.06(12) . 1_455 ?
O15 K2 O6 152.5(3) . . ?
O15 K2 O21 146.9(3) . . ?
O6 K2 O21 56.8(2) . . ?
O15 K2 O19 56.6(2) . . ?
O6 K2 O19 147.6(3) . . ?
O21 K2 O19 104.4(3) . . ?
O15 K2 O1 54.7(2) . . ?
O6 K2 O1 120.3(3) . . ?
O21 K2 O1 140.7(3) . . ?
O19 K2 O1 55.3(2) . . ?
O15 K2 O8 119.7(3) . . ?
O6 K2 O8 54.6(2) . . ?
O21 K2 O8 55.4(2) . . ?
O19 K2 O8 140.4(3) . . ?
O1 K2 O8 160.9(3) . . ?
O15 K2 O14 73.2(2) . . ?
O6 K2 O14 121.2(3) . . ?
O21 K2 O14 74.6(2) . . ?
O19 K2 O14 69.8(2) . . ?
O1 K2 O14 118.2(3) . . ?
O8 K2 O14 71.8(2) . . ?
O15 K2 O22 121.8(3) . . ?
O6 K2 O22 73.1(3) . . ?
O21 K2 O22 70.0(2) . . ?
O19 K2 O22 75.5(2) . . ?
O1 K2 O22 72.1(2) . . ?
O8 K2 O22 118.2(3) . . ?
O14 K2 O22 121.3(3) . . ?
O15 K2 Mo4 151.9(2) . . ?
O6 K2 Mo4 37.19(17) . . ?
O21 K2 Mo4 27.35(17) . . ?
O19 K2 Mo4 131.5(2) . . ?
O1 K2 Mo4 153.20(19) . . ?
O8 K2 Mo4 34.02(17) . . ?
O14 K2 Mo4 84.82(19) . . ?
O22 K2 Mo4 84.44(18) . . ?
O15 K2 Mo2 37.07(17) . . ?
O6 K2 Mo2 152.4(2) . . ?
O21 K2 Mo2 131.7(2) . . ?
O19 K2 Mo2 27.51(16) . . ?
O1 K2 Mo2 33.75(16) . . ?
O8 K2 Mo2 152.8(2) . . ?
O14 K2 Mo2 84.67(19) . . ?
O22 K2 Mo2 85.53(18) . . ?
Mo4 K2 Mo2 158.96(12) . . ?
O15 K2 P1 73.03(18) . . ?
O6 K2 P1 98.37(19) . . ?
O21 K2 P1 131.9(2) . . ?
O19 K2 P1 74.18(18) . . ?
O1 K2 P1 21.95(17) . . ?
O8 K2 P1 145.3(2) . . ?
O14 K2 P1 140.2(2) . . ?
O22 K2 P1 63.04(18) . . ?
Mo4 K2 P1 133.19(10) . . ?
Mo2 K2 P1 55.53(7) . . ?
O15 K2 P3 97.97(19) . . ?
O6 K2 P3 72.96(19) . . ?
O21 K2 P3 73.81(19) . . ?
O19 K2 P3 131.10(19) . . ?
O1 K2 P3 145.5(2) . . ?
O8 K2 P3 21.74(17) . . ?
O14 K2 P3 62.60(18) . . ?
O22 K2 P3 139.9(2) . . ?
Mo4 K2 P3 55.53(6) . . ?
Mo2 K2 P3 132.70(10) . . ?
P1 K2 P3 143.19(12) . . ?
O16 K3 O3 100.8(3) 2_676 . ?
O16 K3 O11 72.4(3) 2_676 1_565 ?
O3 K3 O11 66.9(3) . 1_565 ?
O16 K3 O18 67.2(3) 2_676 2_666 ?
O3 K3 O18 58.0(2) . 2_666 ?
O11 K3 O18 100.4(3) 1_565 2_666 ?
O16 K3 O21 51.8(3) 2_676 2_676 ?
O3 K3 O21 148.5(3) . 2_676 ?
O11 K3 O21 87.7(3) 1_565 2_676 ?
O18 K3 O21 112.4(3) 2_666 2_676 ?
O16 K3 O19 87.2(3) 2_676 1_565 ?
O3 K3 O19 112.5(3) . 1_565 ?
O11 K3 O19 52.2(2) 1_565 1_565 ?
O18 K3 O19 148.3(3) 2_666 1_565 ?
O21 K3 O19 57.8(2) 2_676 1_565 ?
O16 K3 O14 102.4(3) 2_676 2_676 ?
O3 K3 O14 139.1(3) . 2_676 ?
O11 K3 O14 153.0(3) 1_565 2_676 ?
O18 K3 O14 101.8(3) 2_666 2_676 ?
O21 K3 O14 69.7(3) 2_676 2_676 ?
O19 K3 O14 101.8(3) 1_565 2_676 ?
O16 K3 O20 153.2(3) 2_676 1_565 ?
O3 K3 O20 52.7(2) . 1_565 ?
O11 K3 O20 96.6(3) 1_565 1_565 ?
O18 K3 O20 91.8(3) 2_666 1_565 ?
O21 K3 O20 154.3(3) 2_676 1_565 ?
O19 K3 O20 105.5(3) 1_565 1_565 ?
O14 K3 O20 98.0(3) 2_676 1_565 ?
O16 K3 O22 153.1(3) 2_676 1_565 ?
O3 K3 O22 101.4(3) . 1_565 ?
O11 K3 O22 102.8(3) 1_565 1_565 ?
O18 K3 O22 138.7(3) 2_666 1_565 ?
O21 K3 O22 102.3(3) 2_676 1_565 ?
O19 K3 O22 70.3(3) 1_565 1_565 ?
O14 K3 O22 69.5(3) 2_676 1_565 ?
O20 K3 O22 52.0(2) 1_565 1_565 ?
O16 K3 O20 97.1(3) 2_676 2_666 ?
O3 K3 O20 91.5(3) . 2_666 ?
O11 K3 O20 152.9(3) 1_565 2_666 ?
O18 K3 O20 52.9(2) 2_666 2_666 ?
O21 K3 O20 105.7(3) 2_676 2_666 ?
O19 K3 O20 154.4(3) 1_565 2_666 ?
O14 K3 O20 52.6(2) 2_676 2_666 ?
O20 K3 O20 81.6(3) 1_565 2_666 ?
O22 K3 O20 97.3(3) 1_565 2_666 ?
O16 K3 Mo4 26.76(17) 2_676 2_676 ?
O3 K3 Mo4 127.5(2) . 2_676 ?
O11 K3 Mo4 85.7(2) 1_565 2_676 ?
O18 K3 Mo4 86.6(2) 2_666 2_676 ?
O21 K3 Mo4 26.69(17) 2_676 2_676 ?
O19 K3 Mo4 76.81(19) 1_565 2_676 ?
O14 K3 Mo4 80.5(2) 2_676 2_676 ?
O20 K3 Mo4 177.5(2) 1_565 2_676 ?
O22 K3 Mo4 128.7(2) 1_565 2_676 ?
O20 K3 Mo4 95.8(2) 2_666 2_676 ?
O16 K3 Mo2 85.3(2) 2_676 1_565 ?
O3 K3 Mo2 86.4(2) . 1_565 ?
O11 K3 Mo2 26.87(17) 1_565 1_565 ?
O18 K3 Mo2 127.2(2) 2_666 1_565 ?
O21 K3 Mo2 77.0(2) 2_676 1_565 ?
O19 K3 Mo2 26.94(16) 1_565 1_565 ?
O14 K3 Mo2 128.5(2) 2_676 1_565 ?
O20 K3 Mo2 95.5(2) 1_565 1_565 ?
O22 K3 Mo2 81.1(2) 1_565 1_565 ?
O20 K3 Mo2 177.1(2) 2_666 1_565 ?
Mo4 K3 Mo2 87.02(11) 2_676 1_565 ?
O22 K4 O19 101.3(3) 2_666 . ?
O22 K4 O14 73.2(3) 2_666 . ?
O19 K4 O14 67.0(3) . . ?
O22 K4 O21 67.4(3) 2_666 2_666 ?
O19 K4 O21 58.2(2) . 2_666 ?
O14 K4 O21 100.9(3) . 2_666 ?
O22 K4 O18 51.7(2) 2_666 2_666 ?
O19 K4 O18 148.7(3) . 2_666 ?
O14 K4 O18 87.6(3) . 2_666 ?
O21 K4 O18 112.8(3) 2_666 2_666 ?
O22 K4 O3 87.0(3) 2_666 . ?
O19 K4 O3 113.1(3) . . ?
O14 K4 O3 52.3(2) . . ?
O21 K4 O3 148.5(3) 2_666 . ?
O18 K4 O3 56.9(2) 2_666 . ?
O22 K4 O2 96.8(3) 2_666 2_566 ?
O19 K4 O2 91.7(3) . 2_566 ?
O14 K4 O2 153.3(3) . 2_566 ?
O21 K4 O2 52.8(2) 2_666 2_566 ?
O18 K4 O2 105.8(3) 2_666 2_566 ?
O3 K4 O2 153.8(3) . 2_566 ?
O22 K4 O11 102.2(3) 2_666 2_566 ?
O19 K4 O11 138.9(3) . 2_566 ?
O14 K4 O11 152.9(3) . 2_566 ?
O21 K4 O11 101.7(3) 2_666 2_566 ?
O18 K4 O11 70.0(3) 2_666 2_566 ?
O3 K4 O11 101.4(3) . 2_566 ?
O2 K4 O11 52.4(2) 2_566 2_566 ?
O22 K4 O16 152.8(3) 2_666 1_455 ?
O19 K4 O16 101.7(3) . 1_455 ?
O14 K4 O16 102.9(3) . 1_455 ?
O21 K4 O16 138.5(3) 2_666 1_455 ?
O18 K4 O16 101.7(3) 2_666 1_455 ?
O3 K4 O16 70.6(3) . 1_455 ?
O2 K4 O16 96.9(3) 2_566 1_455 ?
O11 K4 O16 68.6(3) 2_566 1_455 ?
O22 K4 O2 154.0(3) 2_666 . ?
O19 K4 O2 53.0(2) . . ?
O14 K4 O2 97.0(3) . . ?
O21 K4 O2 91.7(3) 2_666 . ?
O18 K4 O2 153.8(3) 2_666 . ?
O3 K4 O2 106.3(3) . . ?
O2 K4 O2 81.2(3) 2_566 . ?
O11 K4 O2 97.0(3) 2_566 . ?
O16 K4 O2 52.1(2) 1_455 . ?
O22 K4 Mo1 85.9(2) 2_666 . ?
O19 K4 Mo1 86.8(2) . . ?
O14 K4 Mo1 27.01(17) . . ?
O21 K4 Mo1 127.8(2) 2_666 . ?
O18 K4 Mo1 76.6(2) 2_666 . ?
O3 K4 Mo1 27.06(16) . . ?
O2 K4 Mo1 177.2(2) 2_566 . ?
O11 K4 Mo1 128.1(2) 2_566 . ?
O16 K4 Mo1 81.0(2) 1_455 . ?
O2 K4 Mo1 96.0(2) . . ?
O22 K4 Mo3 26.47(17) 2_666 2_666 ?
O19 K4 Mo3 127.8(2) . 2_666 ?
O14 K4 Mo3 85.9(2) . 2_666 ?
O21 K4 Mo3 86.7(2) 2_666 2_666 ?
O18 K4 Mo3 26.93(16) 2_666 2_666 ?
O3 K4 Mo3 76.3(2) . 2_666 ?
O2 K4 Mo3 95.7(2) 2_566 2_666 ?
O11 K4 Mo3 80.7(2) 2_566 2_666 ?
O16 K4 Mo3 128.3(2) 1_455 2_666 ?
O2 K4 Mo3 176.9(2) . 2_666 ?
Mo1 K4 Mo3 87.10(12) . 2_666 ?
P1 O1 Mo2 151.6(5) . . ?
P1 O1 K2 113.6(4) . . ?
Mo2 O1 K2 93.5(3) . . ?
Mo2 O2 Mo4 148.8(5) . 1_455 ?
Mo2 O2 K4 101.2(3) . 2_566 ?
Mo4 O2 K4 99.2(3) 1_455 2_566 ?
Mo2 O2 K4 98.6(3) . . ?
Mo4 O2 K4 101.3(3) 1_455 . ?
K4 O2 K4 98.8(3) 2_566 . ?
Mo1 O3 K1 102.0(4) . . ?
Mo1 O3 K3 111.0(4) . . ?
K1 O3 K3 112.5(3) . . ?
Mo1 O3 K4 99.0(4) . . ?
K1 O3 K4 108.0(3) . . ?
K3 O3 K4 121.9(3) . . ?
P3 O4 Mo3 133.4(5) 1_545 . ?
P3 O4 K1 130.3(5) 1_545 1_645 ?
Mo3 O4 K1 89.3(3) . 1_645 ?
P4 O5 Mo3 149.6(5) 1_545 . ?
P4 O5 K1 116.0(4) 1_545 1_645 ?
Mo3 O5 K1 93.3(3) . 1_645 ?
P4 O6 Mo4 133.0(5) 1_545 . ?
P4 O6 K2 129.2(4) 1_545 . ?
Mo4 O6 K2 91.2(3) . . ?
P1 O7 Mo3 131.6(5) 1_565 1_565 ?
P3 O8 Mo4 151.6(6) . . ?
P3 O8 K2 113.9(4) . . ?
Mo4 O8 K2 92.7(3) . . ?
P2 O9 Mo4 132.2(5) . 1_455 ?
P3 O10 Mo1 131.6(5) . . ?
Mo2 O11 K1 124.6(4) . 1_545 ?
Mo2 O11 K3 100.8(4) . 1_545 ?
K1 O11 K3 110.2(3) 1_545 1_545 ?
Mo2 O11 K4 107.0(4) . 2_566 ?
K1 O11 K4 104.5(3) 1_545 2_566 ?
K3 O11 K4 109.3(3) 1_545 2_566 ?
P4 O12 Mo2 131.6(5) 1_445 . ?
P2 O13 Mo1 149.4(6) . . ?
P2 O13 K1 115.8(4) . . ?
Mo1 O13 K1 93.0(3) . . ?
Mo1 O14 K2 123.6(4) . . ?
Mo1 O14 K4 100.5(4) . . ?
K2 O14 K4 110.7(3) . . ?
Mo1 O14 K3 107.1(4) . 2_676 ?
K2 O14 K3 105.7(3) . 2_676 ?
K4 O14 K3 108.6(3) . 2_676 ?
P2 O15 Mo2 133.0(5) . . ?
P2 O15 K2 129.4(4) . . ?
Mo2 O15 K2 91.5(3) . . ?
Mo4 O16 K1 124.2(4) . 1_655 ?
Mo4 O16 K3 101.3(4) . 2_676 ?
K1 O16 K3 110.0(3) 1_655 2_676 ?
Mo4 O16 K4 107.6(4) . 1_655 ?
K1 O16 K4 103.8(3) 1_655 1_655 ?
K3 O16 K4 109.5(3) 2_676 1_655 ?
P1 O17 Mo1 133.1(5) . 1_545 ?
P1 O17 K1 130.4(5) . 1_545 ?
Mo1 O17 K1 88.9(3) 1_545 1_545 ?
Mo3 O18 K1 102.7(4) . 1_645 ?
Mo3 O18 K3 110.1(4) . 2_666 ?
K1 O18 K3 111.9(3) 1_645 2_666 ?
Mo3 O18 K4 99.5(4) . 2_666 ?
K1 O18 K4 108.8(3) 1_645 2_666 ?
K3 O18 K4 121.6(3) 2_666 2_666 ?
Mo2 O19 K2 101.6(4) . . ?
Mo2 O19 K4 110.0(4) . . ?
K2 O19 K4 112.4(3) . . ?
Mo2 O19 K3 99.6(3) . 1_545 ?
K2 O19 K3 109.3(3) . 1_545 ?
K4 O19 K3 121.4(3) . 1_545 ?
Mo3 O20 Mo1 148.9(5) . 1_545 ?
Mo3 O20 K3 101.3(3) . 1_545 ?
Mo1 O20 K3 99.4(3) 1_545 1_545 ?
Mo3 O20 K3 99.0(3) . 2_666 ?
Mo1 O20 K3 100.6(3) 1_545 2_666 ?
K3 O20 K3 98.4(3) 1_545 2_666 ?
Mo4 O21 K2 101.8(4) . . ?
Mo4 O21 K4 109.8(4) . 2_666 ?
K2 O21 K4 111.8(3) . 2_666 ?
Mo4 O21 K3 100.2(4) . 2_676 ?
K2 O21 K3 109.8(3) . 2_676 ?
K4 O21 K3 121.1(3) 2_666 2_676 ?
Mo3 O22 K2 123.1(4) . . ?
Mo3 O22 K4 102.1(4) . 2_666 ?
K2 O22 K4 110.8(3) . 2_666 ?
Mo3 O22 K3 107.1(4) . 1_545 ?
K2 O22 K3 104.6(3) . 1_545 ?
K4 O22 K3 108.5(3) 2_666 1_545 ?
C2 C1 C6 117.7(14) . . ?
C2 C1 P1 121.3(12) . . ?
C6 C1 P1 121.0(11) . . ?
C1 C2 C3 121.9(18) . . ?
C4 C3 C2 120.8(19) . . ?
C5 C4 C3 119.1(16) . . ?
C4 C5 C6 120.9(16) . . ?
C1 C6 C5 119.4(15) . . ?
C12 C7 C8 119.5(14) . . ?
C12 C7 P2 121.1(10) . . ?
C8 C7 P2 119.3(11) . . ?
C7 C8 C9 118.3(17) . . ?
C10 C9 C8 121.4(18) . . ?
C11 C10 C9 119.5(18) . . ?
C10 C11 C12 122.3(18) . . ?
C11 C12 C7 118.9(16) . . ?
C14 C13 C18 117.2(14) . . ?
C14 C13 P3 122.8(10) . . ?
C18 C13 P3 120.0(11) . . ?
C13 C14 C15 122.9(16) . . ?
C16 C15 C14 119.8(18) . . ?
C15 C16 C17 118.5(16) . . ?
C18 C17 C16 121.2(18) . . ?
C17 C18 C13 120.4(17) . . ?
C2O C19 C24 119.5(14) . . ?
C2O C19 P4 119.7(10) . 1_545 ?
C24 C19 P4 120.8(11) . 1_545 ?
C19 C2O C21 118.1(16) . . ?
C22 C21 C2O 122.4(18) . . ?
C21 C22 C23 120.5(18) . . ?
C22 C23 C24 120.2(17) . . ?
C19 C24 C23 119.3(16) . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         4.289
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.304
# start Validation Reply Form
_vrf_PLAT971_I                   
;
PROBLEM: Check Calcd Residual Density  1.59A From     O22       4.43 eA-3  
RESPONSE:This is most probably due to plate morphology of the crystal.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_(NH4)2[Mo2O5(O3PC6H4PO3)]
_database_code_depnum_ccdc_archive 'CCDC 1568793'
_audit_update_record             
;
2017-08-14 deposited with the CCDC.
2017-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H12 Mo2 N2 O11 P2'
_chemical_formula_sum            'C6 H12 Mo2 N2 O11 P2'
_chemical_formula_weight         542.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 '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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbam
_space_group_name_Hall           '-P 2 2ab'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'

_cell_length_a                   9.6156(3)
_cell_length_b                   10.0058(4)
_cell_length_c                   15.1898(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1461.44(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6955
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      28.37

_exptl_crystal_description       Cube
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1056
_exptl_absorpt_coefficient_mu    1.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7539
_exptl_absorpt_correction_T_max  0.8253
_exptl_absorpt_process_details   SADABS(Bruker,2004)

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker ApexII ccd area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10382
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.68
_diffrn_reflns_theta_max         25.00
_reflns_number_total             1342
_reflns_number_gt                1257
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       APEXII,Bruker,2004
_computing_cell_refinement       APEXII,Bruker,2004
_computing_data_reduction        SAINT,Bruker,2004
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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 > 2sigma(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)+(0.0330P)²+3.7053P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1342
_refine_ls_number_parameters     164
_refine_ls_number_restraints     124
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0670
_refine_ls_wR_factor_gt          0.0655
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_restrained_S_all      1.164
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.1622(6) 0.1778(6) 0.5000 0.0300(12) Uani 1 2 d SD . .
N2 N 0.5000 0.0000 0.2805(4) 0.0296(12) Uani 1 2 d SD . .
Mo Mo 0.35449(3) 0.37861(3) 0.330514(18) 0.01054(14) Uani 1 1 d . . .
P1 P 0.14528(8) 0.16647(9) 0.20856(6) 0.0104(2) Uani 1 1 d . . .
O1 O 0.4101(3) 0.2391(3) 0.38518(18) 0.0245(6) Uani 1 1 d . . .
O2 O 0.5000 0.5000 0.3648(2) 0.0163(7) Uani 1 2 d S . .
O3 O 0.2300(3) 0.4360(3) 0.40157(16) 0.0215(6) Uani 1 1 d . . .
O4 O 0.2144(3) 0.2872(2) 0.25250(16) 0.0191(6) Uani 1 1 d . . .
O5 O 0.2103(2) 0.0371(2) 0.23997(16) 0.0176(5) Uani 1 1 d . . .
O6 O 0.9892(3) 0.1726(3) 0.22336(15) 0.0181(6) Uani 1 1 d . . .
C1 C 0.1673(4) 0.1776(4) 0.0916(2) 0.0187(8) Uani 1 1 d DU . .
C2A C 0.1830(14) 0.2908(9) 0.0458(5) 0.041(2) Uani 0.50 1 d PDU . 1
H2 H 0.1941 0.3711 0.0758 0.049 Uiso 0.50 1 calc PR . 1
C3A C 0.1624(14) 0.0553(10) 0.0450(6) 0.052(3) Uani 0.50 1 d PU . 1
H3 H 0.1593 -0.0251 0.0757 0.062 Uiso 0.50 1 calc PR . 1
C2B C 0.2773(17) 0.142(2) 0.0450(10) 0.043(4) Uani 0.30 1 d PDU . 2
H2A H 0.3577 0.1163 0.0745 0.051 Uiso 0.30 1 calc PR . 2
C3B C 0.0652(18) 0.2552(18) 0.0449(9) 0.043(3) Uani 0.30 1 d PDU . 2
H3A H -0.0004 0.3050 0.0757 0.051 Uiso 0.30 1 calc PR . 2
C2C C 0.271(2) 0.228(3) 0.0446(12) 0.028(4) Uani 0.20 1 d PDU . 3
H2B H 0.3471 0.2646 0.0740 0.033 Uiso 0.20 1 calc PR . 3
C3C C 0.056(3) 0.119(3) 0.0455(13) 0.046(5) Uani 0.20 1 d PDU . 3
H3B H -0.0169 0.0803 0.0762 0.055 Uiso 0.20 1 calc PR . 3
H2C H 0.578(4) 0.003(8) 0.247(3) 0.09(2) Uiso 1 1 d D . .
H2D H 0.493(15) 0.070(6) 0.318(4) 0.17(4) Uiso 1 1 d D . .
H1B H 0.255(4) 0.17(2) 0.5000 0.23(9) Uiso 1 2 d SD . .
H1C H 0.12(3) 0.260(15) 0.5000 0.5(2) Uiso 1 2 d SD . .
H1A H 0.150(12) 0.140(10) 0.447(3) 0.18(5) 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
N1 H1B 0.90(2) . ?
N1 H1C 0.90(2) . ?
N1 H1A 0.90(2) . ?
N2 H2C 0.91(2) . ?
N2 H2D 0.90(2) . ?
Mo O1 1.710(3) . ?
Mo O3 1.711(2) . ?
Mo O2 1.9247(9) . ?
Mo O4 2.014(2) . ?
Mo O6 2.142(2) 7_565 ?
Mo O5 2.190(2) 8_665 ?
P1 O5 1.514(3) . ?
P1 O6 1.519(2) 1_455 ?
P1 O4 1.532(3) . ?
P1 C1 1.793(4) . ?
O2 Mo 1.9247(9) 2_665 ?
O5 Mo 2.190(2) 8_655 ?
O6 P1 1.519(2) 1_655 ?
O6 Mo 2.142(2) 7_665 ?
C1 C2B 1.322(14) . ?
C1 C2C 1.329(15) . ?
C1 C2A 1.337(9) . ?
C1 C3C 1.402(17) . ?
C1 C3A 1.414(11) . ?
C1 C3B 1.438(13) . ?
C2A C2A 1.392(17) 6 ?
C2A H2 0.9300 . ?
C3A C3A 1.368(18) 6 ?
C3A H3 0.9300 . ?
C2B C2B 1.37(3) 6 ?
C2B H2A 0.9300 . ?
C3B C3B 1.36(3) 6 ?
C3B H3A 0.9300 . ?
C2C C2C 1.35(4) 6 ?
C2C H2B 0.9300 . ?
C3C C3C 1.38(4) 6 ?
C3C H3B 0.9300 . ?

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
H1B N1 H1C 122(10) . . ?
H1B N1 H1A 95(8) . . ?
H1C N1 H1A 109(8) . . ?
H2C N2 H2D 113(9) . . ?
O1 Mo O3 100.76(13) . . ?
O1 Mo O2 98.98(11) . . ?
O3 Mo O2 97.23(11) . . ?
O1 Mo O4 97.15(12) . . ?
O3 Mo O4 93.19(11) . . ?
O2 Mo O4 158.78(12) . . ?
O1 Mo O6 89.12(12) . 7_565 ?
O3 Mo O6 169.26(11) . 7_565 ?
O2 Mo O6 85.25(10) . 7_565 ?
O4 Mo O6 81.30(10) . 7_565 ?
O1 Mo O5 170.13(12) . 8_665 ?
O3 Mo O5 87.37(11) . 8_665 ?
O2 Mo O5 85.39(9) . 8_665 ?
O4 Mo O5 76.65(9) . 8_665 ?
O6 Mo O5 82.40(10) 7_565 8_665 ?
O5 P1 O6 113.29(14) . 1_455 ?
O5 P1 O4 110.97(14) . . ?
O6 P1 O4 109.42(15) 1_455 . ?
O5 P1 C1 108.48(17) . . ?
O6 P1 C1 105.10(16) 1_455 . ?
O4 P1 C1 109.36(16) . . ?
Mo O2 Mo 148.58(19) 2_665 . ?
P1 O4 Mo 154.77(17) . . ?
P1 O5 Mo 134.40(14) . 8_655 ?
P1 O6 Mo 134.44(15) 1_655 7_665 ?
C2B C1 C2C 37.9(12) . . ?
C2B C1 C2A 81.9(9) . . ?
C2C C1 C2A 46.7(13) . . ?
C2B C1 C3C 103.3(14) . . ?
C2C C1 C3C 117.6(13) . . ?
C2A C1 C3C 100.4(12) . . ?
C2B C1 C3A 61.7(10) . . ?
C2C C1 C3A 94.9(13) . . ?
C2A C1 C3A 118.5(6) . . ?
C3C C1 C3A 50.5(12) . . ?
C2B C1 C3B 115.3(10) . . ?
C2C C1 C3B 92.6(14) . . ?
C2A C1 C3B 50.5(9) . . ?
C3C C1 C3B 57.4(14) . . ?
C3A C1 C3B 101.4(9) . . ?
C2B C1 P1 127.5(7) . . ?
C2C C1 P1 130.1(9) . . ?
C2A C1 P1 125.5(5) . . ?
C3C C1 P1 112.2(9) . . ?
C3A C1 P1 115.9(5) . . ?
C3B C1 P1 116.2(6) . . ?
C1 C2A C2A 121.3(4) . 6 ?
C1 C2A H2 119.3 . . ?
C2A C2A H2 119.3 6 . ?
C3A C3A C1 120.0(4) 6 . ?
C3A C3A H3 120.0 6 . ?
C1 C3A H3 120.0 . . ?
C1 C2B C2B 122.4(7) . 6 ?
C1 C2B H2A 118.8 . . ?
C2B C2B H2A 118.8 6 . ?
C3B C3B C1 119.6(6) 6 . ?
C3B C3B H3A 120.2 6 . ?
C1 C3B H3A 120.2 . . ?
C1 C2C C2C 122.5(9) . 6 ?
C1 C2C H2B 118.8 . . ?
C2C C2C H2B 118.8 6 . ?
C3C C3C C1 119.9(9) 6 . ?
C3C C3C H3B 120.0 6 . ?
C1 C3C H3B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Mo O2 Mo 123.72(10) . . . 2_665 ?
O3 Mo O2 Mo -134.13(9) . . . 2_665 ?
O4 Mo O2 Mo -15.3(2) . . . 2_665 ?
O6 Mo O2 Mo 35.37(7) 7_565 . . 2_665 ?
O5 Mo O2 Mo -47.37(7) 8_665 . . 2_665 ?
O5 P1 O4 Mo 3.6(4) . . . . ?
O6 P1 O4 Mo 129.4(4) 1_455 . . . ?
C1 P1 O4 Mo -116.0(4) . . . . ?
O1 Mo O4 P1 -14.6(4) . . . . ?
O3 Mo O4 P1 -115.9(4) . . . . ?
O2 Mo O4 P1 124.6(3) . . . . ?
O6 Mo O4 P1 73.4(4) 7_565 . . . ?
O5 Mo O4 P1 157.6(4) 8_665 . . . ?
O6 P1 O5 Mo -18.7(3) 1_455 . . 8_655 ?
O4 P1 O5 Mo 104.8(2) . . . 8_655 ?
C1 P1 O5 Mo -135.0(2) . . . 8_655 ?
O5 P1 C1 C2B -39.1(13) . . . . ?
O6 P1 C1 C2B -160.6(13) 1_455 . . . ?
O4 P1 C1 C2B 82.0(13) . . . . ?
O5 P1 C1 C2C -88(2) . . . . ?
O6 P1 C1 C2C 150.3(19) 1_455 . . . ?
O4 P1 C1 C2C 33(2) . . . . ?
O5 P1 C1 C2A -148.3(8) . . . . ?
O6 P1 C1 C2A 90.2(8) 1_455 . . . ?
O4 P1 C1 C2A -27.2(8) . . . . ?
O5 P1 C1 C3C 89.6(14) . . . . ?
O6 P1 C1 C3C -31.9(14) 1_455 . . . ?
O4 P1 C1 C3C -149.3(14) . . . . ?
O5 P1 C1 C3A 33.9(7) . . . . ?
O6 P1 C1 C3A -87.5(7) 1_455 . . . ?
O4 P1 C1 C3A 155.1(6) . . . . ?
O5 P1 C1 C3B 153.0(9) . . . . ?
O6 P1 C1 C3B 31.5(9) 1_455 . . . ?
O4 P1 C1 C3B -85.9(9) . . . . ?
C2B C1 C2A C2A 56.9(9) . . . 6 ?
C2C C1 C2A C2A 73.1(13) . . . 6 ?
C3C C1 C2A C2A -45.2(13) . . . 6 ?
C3A C1 C2A C2A 5.4(9) . . . 6 ?
C3B C1 C2A C2A -75.7(9) . . . 6 ?
P1 C1 C2A C2A -172.34(18) . . . 6 ?
C2B C1 C3A C3A -67.0(9) . . . 6 ?
C2C C1 C3A C3A -47.8(12) . . . 6 ?
C2A C1 C3A C3A -5.3(9) . . . 6 ?
C3C C1 C3A C3A 74.3(13) . . . 6 ?
C3B C1 C3A C3A 45.8(8) . . . 6 ?
P1 C1 C3A C3A 172.63(14) . . . 6 ?
C2C C1 C2B C2B -77.2(19) . . . 6 ?
C2A C1 C2B C2B -57.9(7) . . . 6 ?
C3C C1 C2B C2B 40.9(14) . . . 6 ?
C3A C1 C2B C2B 70.7(8) . . . 6 ?
C3B C1 C2B C2B -19.0(14) . . . 6 ?
P1 C1 C2B C2B 173.0(2) . . . 6 ?
C2B C1 C3B C3B 18.4(14) . . . 6 ?
C2C C1 C3B C3B 50.0(12) . . . 6 ?
C2A C1 C3B C3B 72.1(7) . . . 6 ?
C3C C1 C3B C3B -71.5(13) . . . 6 ?
C3A C1 C3B C3B -45.5(8) . . . 6 ?
P1 C1 C3B C3B -172.19(15) . . . 6 ?
C2B C1 C2C C2C 77.6(19) . . . 6 ?
C2A C1 C2C C2C -75.7(11) . . . 6 ?
C3C C1 C2C C2C 2(2) . . . 6 ?
C3A C1 C2C C2C 49.6(11) . . . 6 ?
C3B C1 C2C C2C -52.1(12) . . . 6 ?
P1 C1 C2C C2C 179.8(4) . . . 6 ?
C2B C1 C3C C3C -39.7(13) . . . 6 ?
C2C C1 C3C C3C -2(2) . . . 6 ?
C2A C1 C3C C3C 44.3(11) . . . 6 ?
C3A C1 C3C C3C -74.2(11) . . . 6 ?
C3B C1 C3C C3C 72.1(10) . . . 6 ?
P1 C1 C3C C3C 179.9(2) . . . 6 ?

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
N2 H2C O4 0.91(2) 2.48(7) 2.994(3) 117(6) 7_665
N2 H2C O5 0.91(2) 2.08(4) 2.877(3) 146(6) 2_655
N1 H1B O1 0.90(2) 2.41(8) 3.017(5) 125(7) .
N1 H1B O1 0.90(2) 2.41(8) 3.017(5) 125(7) 6_556
N1 H1C O3 0.90(2) 2.5(2) 3.056(6) 118(20) .
N1 H1C O3 0.90(2) 2.5(2) 3.056(6) 118(20) 6_556
N1 H1A O2 0.90(2) 2.36(6) 3.133(5) 144(9) 7_565
N1 H1A O3 0.90(2) 2.45(10) 3.027(6) 123(9) 8_655

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.114
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Rb2[Mo2O5(O3PC3H6PO3)]
_database_code_depnum_ccdc_archive 'CCDC 1568795'
_audit_update_record             
;
2017-08-14 deposited with the CCDC.
2017-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C3 H6 Mo2 O11 P2 Rb2'
_chemical_formula_sum            'C3 H6 Mo2 O11 P2 Rb2'
_chemical_formula_weight         642.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1020 0.0940 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9390 2.9680 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6830 0.6860 '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/c
_space_group_name_Hall           '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.9700(4)
_cell_length_b                   9.7156(2)
_cell_length_c                   9.9164(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.435(2)
_cell_angle_gamma                90.00
_cell_volume                     1334.61(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2074
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      26.77

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1199
_exptl_absorpt_coefficient_mu    9.416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6503
_exptl_absorpt_correction_T_max  0.6503
_exptl_absorpt_process_details   SADABS(Bruker,2004)

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker ApexII ccd area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11529
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         27.11
_reflns_number_total             2947
_reflns_number_gt                2204
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       APEXII,Bruker,2004
_computing_cell_refinement       APEXII,Bruker,2004
_computing_data_reduction        SAINT,Bruker,2004
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_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 > 2sigma(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)+(0.0269P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       0.0
_refine_ls_number_reflns         2947
_refine_ls_number_parameters     205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0703
_refine_ls_wR_factor_gt          0.0620
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb1 Rb 0.49886(5) 0.16174(6) 0.81595(6) 0.02146(15) Uani 1 1 d . . .
Rb2 Rb 0.26505(5) 0.00241(6) 0.45932(6) 0.02370(17) Uani 1 1 d . . .
Mo1 Mo 0.31630(3) 0.35738(4) 0.58981(4) 0.00761(12) Uani 1 1 d . . .
Mo2 Mo 0.69006(3) 0.35428(4) 0.65428(4) 0.00778(12) Uani 1 1 d . . .
P1 P 0.18321(10) 0.35404(13) 0.27830(13) 0.0074(3) Uani 1 1 d . . .
P2 P 0.17765(10) -0.13857(13) 0.11372(13) 0.0074(3) Uani 1 1 d . . .
O1 O 0.2035(3) 0.2970(4) 0.4222(3) 0.0116(8) Uani 1 1 d . . .
O2 O 0.2326(3) -0.2109(4) 0.2387(3) 0.0128(9) Uani 1 1 d . . .
O3 O 0.2522(3) 0.2111(3) 0.6861(4) 0.0137(9) Uani 1 1 d . . .
O4 O 0.3923(3) 0.2376(4) 0.5351(4) 0.0154(9) Uani 1 1 d . . .
O5 O 0.3455(3) 0.5004(3) 0.4710(3) 0.0111(8) Uani 1 1 d . . .
O6 O 0.3827(3) 0.4177(4) 0.7352(4) 0.0165(9) Uani 1 1 d . . .
O7 O 0.1947(3) 0.4845(3) 0.6298(4) 0.0123(8) Uani 1 1 d . . .
O8 O 0.6118(3) 0.2352(4) 0.5754(4) 0.0166(9) Uani 1 1 d . . .
O9 O 0.6286(3) 0.4089(4) 0.7826(4) 0.0166(9) Uani 1 1 d . . .
O10 O 0.1903(3) -0.0099(3) 0.7693(3) 0.0107(8) Uani 1 1 d . . .
O11 O 0.2050(3) -0.3002(4) 0.4840(3) 0.0127(8) Uani 1 1 d . . .
C1 C 0.0668(4) 0.3052(6) 0.1983(6) 0.0134(13) Uani 1 1 d . . .
C2 C -0.0232(4) 0.3740(6) 0.2384(6) 0.0170(14) Uani 1 1 d . . .
C3 C 0.0529(4) -0.1730(6) 0.1259(6) 0.0169(13) Uani 1 1 d . . .
H1 H 0.057(4) 0.212(5) 0.207(5) 0.005(14) Uiso 1 1 d . . .
H2 H 0.067(4) 0.314(6) 0.104(6) 0.032(18) Uiso 1 1 d . . .
H3 H 0.046(4) -0.277(6) 0.123(5) 0.026(17) Uiso 1 1 d . . .
H4 H 0.020(4) -0.136(5) 0.056(5) 0.008(15) Uiso 1 1 d . . .
H5 H 0.074(4) -0.138(5) 0.330(5) 0.009(15) Uiso 1 1 d . . .
H6 H -0.014(4) 0.478(6) 0.246(6) 0.025(17) Uiso 1 1 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
Rb1 O4 2.955(4) 4_566 ?
Rb1 O6 2.972(4) 2_646 ?
Rb1 O8 3.010(4) 4_566 ?
Rb1 O6 3.020(4) . ?
Rb1 O9 3.052(4) . ?
Rb1 O4 3.073(4) . ?
Rb1 O8 3.108(4) . ?
Rb1 O9 3.117(4) 2_646 ?
Rb1 O5 3.207(4) 4_566 ?
Rb1 O5 3.234(4) 2_646 ?
Rb1 O3 3.552(4) . ?
Rb1 Mo1 3.6968(7) . ?
Rb2 O8 2.926(4) 3_656 ?
Rb2 O9 2.932(4) 2_646 ?
Rb2 O4 2.933(4) . ?
Rb2 O1 2.998(4) . ?
Rb2 O2 3.005(3) . ?
Rb2 O6 3.031(4) 4_565 ?
Rb2 O3 3.051(4) . ?
Rb2 O11 3.075(4) . ?
Rb2 O7 3.291(4) 4_565 ?
Rb2 O10 3.375(4) . ?
Rb2 Mo1 3.7204(7) . ?
Rb2 Mo2 3.7221(7) 3_656 ?
Mo1 O4 1.710(4) . ?
Mo1 O6 1.714(3) . ?
Mo1 O5 1.900(3) . ?
Mo1 O3 1.989(4) . ?
Mo1 O7 2.177(4) . ?
Mo1 O1 2.217(3) . ?
Mo1 Rb1 3.9574(7) 2_656 ?
Mo1 Rb1 3.9632(8) 4_565 ?
Mo1 Rb2 4.0588(8) 4_566 ?
Mo2 O9 1.709(4) . ?
Mo2 O8 1.710(4) . ?
Mo2 O5 1.903(3) 3_666 ?
Mo2 O2 1.984(3) 3_656 ?
Mo2 O10 2.186(3) 2_656 ?
Mo2 O11 2.197(4) 3_656 ?
Mo2 Rb2 3.7221(7) 3_656 ?
Mo2 Rb1 4.0119(7) 4_565 ?
Mo2 Rb1 4.0221(8) 2_656 ?
Mo2 Rb2 4.0650(7) 2_656 ?
P1 O10 1.521(3) 4_565 ?
P1 O1 1.523(4) . ?
P1 O3 1.547(4) 4_565 ?
P1 C1 1.779(6) . ?
P1 Rb2 3.7674(15) 4_565 ?
P2 O11 1.511(4) 4 ?
P2 O7 1.521(3) 4_565 ?
P2 O2 1.540(3) . ?
P2 C3 1.793(6) . ?
O2 Mo2 1.984(3) 3_656 ?
O3 P1 1.547(4) 4_566 ?
O4 Rb1 2.955(4) 4_565 ?
O5 Mo2 1.903(3) 3_666 ?
O5 Rb1 3.207(4) 4_565 ?
O5 Rb1 3.234(4) 2_656 ?
O6 Rb1 2.972(4) 2_656 ?
O6 Rb2 3.031(4) 4_566 ?
O7 P2 1.521(3) 4_566 ?
O7 Rb2 3.291(4) 4_566 ?
O8 Rb2 2.926(4) 3_656 ?
O8 Rb1 3.010(4) 4_565 ?
O9 Rb2 2.932(4) 2_656 ?
O9 Rb1 3.117(4) 2_656 ?
O10 P1 1.521(3) 4_566 ?
O10 Mo2 2.186(3) 2_646 ?
O11 P2 1.511(4) 4_556 ?
O11 Mo2 2.197(4) 3_656 ?
C1 C2 1.522(8) . ?
C2 C3 1.528(9) 2 ?
C3 C2 1.528(9) 2_545 ?

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
O4 Rb1 O6 137.22(10) 4_566 2_646 ?
O4 Rb1 O8 61.28(10) 4_566 4_566 ?
O6 Rb1 O8 99.76(10) 2_646 4_566 ?
O4 Rb1 O6 67.55(10) 4_566 . ?
O6 Rb1 O6 154.62(3) 2_646 . ?
O8 Rb1 O6 99.03(9) 4_566 . ?
O4 Rb1 O9 100.50(10) 4_566 . ?
O6 Rb1 O9 104.92(11) 2_646 . ?
O8 Rb1 O9 65.03(10) 4_566 . ?
O6 Rb1 O9 68.28(10) . . ?
O4 Rb1 O4 110.87(11) 4_566 . ?
O6 Rb1 O4 104.59(10) 2_646 . ?
O8 Rb1 O4 146.47(10) 4_566 . ?
O6 Rb1 O4 51.79(10) . . ?
O9 Rb1 O4 86.44(10) . . ?
O4 Rb1 O8 147.40(10) 4_566 . ?
O6 Rb1 O8 72.72(10) 2_646 . ?
O8 Rb1 O8 108.51(11) 4_566 . ?
O6 Rb1 O8 85.20(10) . . ?
O9 Rb1 O8 50.85(10) . . ?
O4 Rb1 O8 58.93(10) . . ?
O4 Rb1 O9 99.76(10) 4_566 2_646 ?
O6 Rb1 O9 68.03(10) 2_646 2_646 ?
O8 Rb1 O9 138.19(10) 4_566 2_646 ?
O6 Rb1 O9 107.47(10) . 2_646 ?
O9 Rb1 O9 155.44(3) . 2_646 ?
O4 Rb1 O9 73.43(9) . 2_646 ?
O8 Rb1 O9 105.46(10) . 2_646 ?
O4 Rb1 O5 51.59(9) 4_566 4_566 ?
O6 Rb1 O5 96.37(10) 2_646 4_566 ?
O8 Rb1 O5 93.58(10) 4_566 4_566 ?
O6 Rb1 O5 99.34(10) . 4_566 ?
O9 Rb1 O5 151.80(9) . 4_566 ?
O4 Rb1 O5 106.09(10) . 4_566 ?
O8 Rb1 O5 156.55(9) . 4_566 ?
O9 Rb1 O5 51.17(9) 2_646 4_566 ?
O4 Rb1 O5 92.28(9) 4_566 2_646 ?
O6 Rb1 O5 51.90(9) 2_646 2_646 ?
O8 Rb1 O5 50.88(9) 4_566 2_646 ?
O6 Rb1 O5 149.87(9) . 2_646 ?
O9 Rb1 O5 95.37(9) . 2_646 ?
O4 Rb1 O5 156.11(9) . 2_646 ?
O8 Rb1 O5 104.33(10) . 2_646 ?
O9 Rb1 O5 97.55(9) 2_646 2_646 ?
O5 Rb1 O5 83.28(10) 4_566 2_646 ?
O4 Rb1 O3 70.40(9) 4_566 . ?
O6 Rb1 O3 125.54(9) 2_646 . ?
O8 Rb1 O3 129.91(10) 4_566 . ?
O6 Rb1 O3 47.92(9) . . ?
O9 Rb1 O3 114.61(9) . . ?
O4 Rb1 O3 46.02(9) . . ?
O8 Rb1 O3 104.82(9) . . ?
O9 Rb1 O3 60.30(9) 2_646 . ?
O5 Rb1 O3 64.11(9) 4_566 . ?
O5 Rb1 O3 147.25(9) 2_646 . ?
O4 Rb1 Mo1 84.40(7) 4_566 . ?
O6 Rb1 Mo1 131.47(7) 2_646 . ?
O8 Rb1 Mo1 126.27(7) 4_566 . ?
O6 Rb1 Mo1 27.25(7) . . ?
O9 Rb1 Mo1 84.41(7) . . ?
O4 Rb1 Mo1 27.32(7) . . ?
O8 Rb1 Mo1 78.19(7) . . ?
O9 Rb1 Mo1 83.90(7) 2_646 . ?
O5 Rb1 Mo1 95.29(7) 4_566 . ?
O5 Rb1 Mo1 176.57(6) 2_646 . ?
O3 Rb1 Mo1 31.76(6) . . ?
O8 Rb2 O9 67.61(10) 3_656 2_646 ?
O8 Rb2 O4 107.39(10) 3_656 . ?
O9 Rb2 O4 78.23(10) 2_646 . ?
O8 Rb2 O1 154.51(11) 3_656 . ?
O9 Rb2 O1 120.53(10) 2_646 . ?
O4 Rb2 O1 56.11(10) . . ?
O8 Rb2 O2 53.53(10) 3_656 . ?
O9 Rb2 O2 115.68(10) 2_646 . ?
O4 Rb2 O2 138.86(11) . . ?
O1 Rb2 O2 123.73(9) . . ?
O8 Rb2 O6 74.50(10) 3_656 4_565 ?
O9 Rb2 O6 117.25(10) 2_646 4_565 ?
O4 Rb2 O6 67.68(10) . 4_565 ?
O1 Rb2 O6 80.78(10) . 4_565 ?
O2 Rb2 O6 71.80(10) . 4_565 ?
O8 Rb2 O3 134.67(10) 3_656 . ?
O9 Rb2 O3 68.54(10) 2_646 . ?
O4 Rb2 O3 52.03(10) . . ?
O1 Rb2 O3 54.01(9) . . ?
O2 Rb2 O3 167.80(10) . . ?
O6 Rb2 O3 117.36(10) 4_565 . ?
O8 Rb2 O11 54.96(10) 3_656 . ?
O9 Rb2 O11 75.35(10) 2_646 . ?
O4 Rb2 O11 152.50(10) . . ?
O1 Rb2 O11 147.72(10) . . ?
O2 Rb2 O11 51.81(9) . . ?
O6 Rb2 O11 118.84(10) 4_565 . ?
O3 Rb2 O11 122.28(9) . . ?
O8 Rb2 O7 91.03(9) 3_656 4_565 ?
O9 Rb2 O7 158.61(10) 2_646 4_565 ?
O4 Rb2 O7 108.51(9) . 4_565 ?
O1 Rb2 O7 78.30(8) . 4_565 ?
O2 Rb2 O7 46.06(9) . 4_565 ?
O6 Rb2 O7 51.87(9) 4_565 4_565 ?
O3 Rb2 O7 131.90(9) . 4_565 ?
O11 Rb2 O7 93.80(8) . 4_565 ?
O8 Rb2 O10 109.59(9) 3_656 . ?
O9 Rb2 O10 51.34(10) 2_646 . ?
O4 Rb2 O10 92.47(9) . . ?
O1 Rb2 O10 91.60(9) . . ?
O2 Rb2 O10 127.13(9) . . ?
O6 Rb2 O10 159.75(9) 4_565 . ?
O3 Rb2 O10 45.36(9) . . ?
O11 Rb2 O10 76.93(8) . . ?
O7 Rb2 O10 144.91(9) 4_565 . ?
O8 Rb2 Mo1 133.06(8) 3_656 . ?
O9 Rb2 Mo1 86.03(7) 2_646 . ?
O4 Rb2 Mo1 26.57(8) . . ?
O1 Rb2 Mo1 36.57(6) . . ?
O2 Rb2 Mo1 153.71(7) . . ?
O6 Rb2 Mo1 85.38(7) 4_565 . ?
O3 Rb2 Mo1 32.27(7) . . ?
O11 Rb2 Mo1 154.24(7) . . ?
O7 Rb2 Mo1 109.20(6) 4_565 . ?
O10 Rb2 Mo1 77.55(6) . . ?
O8 Rb2 Mo2 26.51(7) 3_656 3_656 ?
O9 Rb2 Mo2 83.65(7) 2_646 3_656 ?
O4 Rb2 Mo2 133.06(8) . 3_656 ?
O1 Rb2 Mo2 155.33(7) . 3_656 ?
O2 Rb2 Mo2 32.11(6) . 3_656 ?
O6 Rb2 Mo2 83.56(7) 4_565 3_656 ?
O3 Rb2 Mo2 150.50(7) . 3_656 ?
O11 Rb2 Mo2 36.15(7) . 3_656 ?
O7 Rb2 Mo2 77.04(6) 4_565 3_656 ?
O10 Rb2 Mo2 109.07(6) . 3_656 ?
Mo1 Rb2 Mo2 159.38(2) . 3_656 ?
O4 Mo1 O6 102.05(18) . . ?
O4 Mo1 O5 96.25(17) . . ?
O6 Mo1 O5 97.77(16) . . ?
O4 Mo1 O3 90.18(16) . . ?
O6 Mo1 O3 93.95(16) . . ?
O5 Mo1 O3 165.14(15) . . ?
O4 Mo1 O7 167.07(15) . . ?
O6 Mo1 O7 90.16(16) . . ?
O5 Mo1 O7 86.18(14) . . ?
O3 Mo1 O7 84.68(14) . . ?
O4 Mo1 O1 89.59(16) . . ?
O6 Mo1 O1 167.51(17) . . ?
O5 Mo1 O1 85.28(14) . . ?
O3 Mo1 O1 81.37(14) . . ?
O7 Mo1 O1 77.93(13) . . ?
O4 Mo1 Rb1 55.57(12) . . ?
O6 Mo1 Rb1 53.82(12) . . ?
O5 Mo1 Rb1 124.43(11) . . ?
O3 Mo1 Rb1 70.11(10) . . ?
O7 Mo1 Rb1 132.40(9) . . ?
O1 Mo1 Rb1 133.37(9) . . ?
O4 Mo1 Rb2 50.10(13) . . ?
O6 Mo1 Rb2 131.95(12) . . ?
O5 Mo1 Rb2 120.63(11) . . ?
O3 Mo1 Rb2 54.99(10) . . ?
O7 Mo1 Rb2 118.01(9) . . ?
O1 Mo1 Rb2 53.69(9) . . ?
Rb1 Mo1 Rb2 79.685(15) . . ?
O4 Mo1 Rb1 99.80(13) . 2_656 ?
O6 Mo1 Rb1 43.96(12) . 2_656 ?
O5 Mo1 Rb1 54.12(11) . 2_656 ?
O3 Mo1 Rb1 137.84(10) . 2_656 ?
O7 Mo1 Rb1 91.92(9) . 2_656 ?
O1 Mo1 Rb1 138.92(9) . 2_656 ?
Rb1 Mo1 Rb1 82.130(10) . 2_656 ?
Rb2 Mo1 Rb1 149.898(19) . 2_656 ?
O4 Mo1 Rb1 43.09(12) . 4_565 ?
O6 Mo1 Rb1 105.45(14) . 4_565 ?
O5 Mo1 Rb1 53.16(11) . 4_565 ?
O3 Mo1 Rb1 131.71(11) . 4_565 ?
O7 Mo1 Rb1 137.53(9) . 4_565 ?
O1 Mo1 Rb1 86.11(10) . 4_565 ?
Rb1 Mo1 Rb1 86.384(16) . 4_565 ?
Rb2 Mo1 Rb1 80.221(16) . 4_565 ?
Rb1 Mo1 Rb1 74.856(15) 2_656 4_565 ?
O4 Mo1 Rb2 134.74(12) . 4_566 ?
O6 Mo1 Rb2 42.70(14) . 4_566 ?
O5 Mo1 Rb2 113.05(11) . 4_566 ?
O3 Mo1 Rb2 70.33(10) . 4_566 ?
O7 Mo1 Rb2 54.01(9) . 4_566 ?
O1 Mo1 Rb2 125.05(10) . 4_566 ?
Rb1 Mo1 Rb2 79.244(15) . 4_566 ?
Rb2 Mo1 Rb2 125.213(18) . 4_566 ?
Rb1 Mo1 Rb2 73.855(15) 2_656 4_566 ?
Rb1 Mo1 Rb2 147.002(17) 4_565 4_566 ?
O9 Mo2 O8 101.41(19) . . ?
O9 Mo2 O5 98.16(16) . 3_666 ?
O8 Mo2 O5 96.08(16) . 3_666 ?
O9 Mo2 O2 96.35(16) . 3_656 ?
O8 Mo2 O2 92.35(16) . 3_656 ?
O5 Mo2 O2 161.43(16) 3_666 3_656 ?
O9 Mo2 O10 89.42(17) . 2_656 ?
O8 Mo2 O10 168.96(17) . 2_656 ?
O5 Mo2 O10 84.38(14) 3_666 2_656 ?
O2 Mo2 O10 84.24(14) 3_656 2_656 ?
O9 Mo2 O11 168.26(17) . 3_656 ?
O8 Mo2 O11 89.51(17) . 3_656 ?
O5 Mo2 O11 84.80(14) 3_666 3_656 ?
O2 Mo2 O11 78.74(14) 3_656 3_656 ?
O10 Mo2 O11 79.54(14) 2_656 3_656 ?
O9 Mo2 Rb2 129.42(12) . 3_656 ?
O8 Mo2 Rb2 49.78(13) . 3_656 ?
O5 Mo2 Rb2 122.21(11) 3_666 3_656 ?
O2 Mo2 Rb2 53.62(10) 3_656 3_656 ?
O10 Mo2 Rb2 121.02(10) 2_656 3_656 ?
O11 Mo2 Rb2 55.67(9) 3_656 3_656 ?
O9 Mo2 Rb1 52.25(13) . . ?
O8 Mo2 Rb1 54.17(13) . . ?
O5 Mo2 Rb1 120.28(11) 3_666 . ?
O2 Mo2 Rb1 77.96(11) 3_656 . ?
O10 Mo2 Rb1 134.56(10) 2_656 . ?
O11 Mo2 Rb1 135.31(9) 3_656 . ?
Rb2 Mo2 Rb1 79.848(16) 3_656 . ?
O9 Mo2 Rb1 106.90(13) . 4_565 ?
O8 Mo2 Rb1 43.48(12) . 4_565 ?
O5 Mo2 Rb1 52.67(11) 3_666 4_565 ?
O2 Mo2 Rb1 132.65(10) 3_656 4_565 ?
O10 Mo2 Rb1 135.19(9) 2_656 4_565 ?
O11 Mo2 Rb1 83.96(9) 3_656 4_565 ?
Rb2 Mo2 Rb1 80.258(15) 3_656 4_565 ?
Rb1 Mo2 Rb1 84.552(15) . 4_565 ?
O9 Mo2 Rb1 46.94(12) . 2_656 ?
O8 Mo2 Rb1 98.60(13) . 2_656 ?
O5 Mo2 Rb1 51.59(11) 3_666 2_656 ?
O2 Mo2 Rb1 143.04(11) 3_656 2_656 ?
O10 Mo2 Rb1 90.34(9) 2_656 2_656 ?
O11 Mo2 Rb1 136.13(9) 3_656 2_656 ?
Rb2 Mo2 Rb1 148.379(18) 3_656 2_656 ?
Rb1 Mo2 Rb1 80.221(10) . 2_656 ?
Rb1 Mo2 Rb1 73.622(15) 4_565 2_656 ?
O9 Mo2 Rb2 38.66(13) . 2_656 ?
O8 Mo2 Rb2 133.01(13) . 2_656 ?
O5 Mo2 Rb2 110.36(11) 3_666 2_656 ?
O2 Mo2 Rb2 74.78(10) 3_656 2_656 ?
O10 Mo2 Rb2 56.09(10) 2_656 2_656 ?
O11 Mo2 Rb2 129.71(10) 3_656 2_656 ?
Rb2 Mo2 Rb2 127.116(17) 3_656 2_656 ?
Rb1 Mo2 Rb2 78.865(15) . 2_656 ?
Rb1 Mo2 Rb2 143.785(18) 4_565 2_656 ?
Rb1 Mo2 Rb2 71.972(14) 2_656 2_656 ?
O10 P1 O1 114.3(2) 4_565 . ?
O10 P1 O3 108.8(2) 4_565 4_565 ?
O1 P1 O3 110.5(2) . 4_565 ?
O10 P1 C1 107.6(3) 4_565 . ?
O1 P1 C1 111.7(3) . . ?
O3 P1 C1 103.3(2) 4_565 . ?
O10 P1 Rb2 63.47(15) 4_565 4_565 ?
O1 P1 Rb2 151.85(16) . 4_565 ?
O3 P1 Rb2 51.34(14) 4_565 4_565 ?
C1 P1 Rb2 94.8(2) . 4_565 ?
O10 P1 Rb2 150.30(14) 4_565 . ?
O1 P1 Rb2 41.70(14) . . ?
O3 P1 Rb2 75.49(14) 4_565 . ?
C1 P1 Rb2 99.5(2) . . ?
Rb2 P1 Rb2 126.80(4) 4_565 . ?
O11 P2 O7 115.1(2) 4 4_565 ?
O11 P2 O2 110.5(2) 4 . ?
O7 P2 O2 108.0(2) 4_565 . ?
O11 P2 C3 109.8(2) 4 . ?
O7 P2 C3 108.5(3) 4_565 . ?
O2 P2 C3 104.4(3) . . ?
O11 P2 Rb2 146.61(16) 4 . ?
O7 P2 Rb2 61.05(14) 4_565 . ?
O2 P2 Rb2 50.30(14) . . ?
C3 P2 Rb2 102.2(2) . . ?
P1 O1 Mo1 129.4(2) . . ?
P1 O1 Rb2 118.55(19) . . ?
Mo1 O1 Rb2 89.75(11) . . ?
P2 O2 Mo2 158.6(2) . 3_656 ?
P2 O2 Rb2 106.48(17) . . ?
Mo2 O2 Rb2 94.27(12) 3_656 . ?
P1 O3 Mo1 158.4(2) 4_566 . ?
P1 O3 Rb2 105.33(17) 4_566 . ?
Mo1 O3 Rb2 92.74(13) . . ?
P1 O3 Rb1 112.30(16) 4_566 . ?
Mo1 O3 Rb1 78.13(11) . . ?
Rb2 O3 Rb1 91.74(9) . . ?
Mo1 O4 Rb2 103.33(17) . . ?
Mo1 O4 Rb1 113.63(16) . 4_565 ?
Rb2 O4 Rb1 114.55(12) . 4_565 ?
Mo1 O4 Rb1 97.11(15) . . ?
Rb2 O4 Rb1 104.58(11) . . ?
Rb1 O4 Rb1 120.99(13) 4_565 . ?
Mo1 O5 Mo2 152.6(2) . 3_666 ?
Mo1 O5 Rb1 98.53(13) . 4_565 ?
Mo2 O5 Rb1 100.71(14) 3_666 4_565 ?
Mo1 O5 Rb1 97.44(13) . 2_656 ?
Mo2 O5 Rb1 99.42(13) 3_666 2_656 ?
Rb1 O5 Rb1 96.72(10) 4_565 2_656 ?
Mo1 O6 Rb1 112.45(16) . 2_656 ?
Mo1 O6 Rb1 98.93(15) . . ?
Rb1 O6 Rb1 114.21(13) 2_656 . ?
Mo1 O6 Rb2 114.75(18) . 4_566 ?
Rb1 O6 Rb2 106.71(11) 2_656 4_566 ?
Rb1 O6 Rb2 109.89(11) . 4_566 ?
P2 O7 Mo1 130.9(2) 4_566 . ?
P2 O7 Rb2 95.09(16) 4_566 4_566 ?
Mo1 O7 Rb2 93.62(11) . 4_566 ?
Mo2 O8 Rb2 103.71(17) . 3_656 ?
Mo2 O8 Rb1 113.52(16) . 4_565 ?
Rb2 O8 Rb1 114.39(12) 3_656 4_565 ?
Mo2 O8 Rb1 99.34(15) . . ?
Rb2 O8 Rb1 105.90(11) 3_656 . ?
Rb1 O8 Rb1 118.05(13) 4_565 . ?
Mo2 O9 Rb2 119.99(18) . 2_656 ?
Mo2 O9 Rb1 101.48(15) . . ?
Rb2 O9 Rb1 112.96(12) 2_656 . ?
Mo2 O9 Rb1 109.45(15) . 2_656 ?
Rb2 O9 Rb1 103.52(11) 2_656 2_656 ?
Rb1 O9 Rb1 109.31(12) . 2_656 ?
P1 O10 Mo2 129.3(2) 4_566 2_646 ?
P1 O10 Rb2 92.74(16) 4_566 . ?
Mo2 O10 Rb2 91.38(12) 2_646 . ?
P2 O11 Mo2 134.4(2) 4_556 3_656 ?
P2 O11 Rb2 123.08(18) 4_556 . ?
Mo2 O11 Rb2 88.18(12) 3_656 . ?
C2 C1 P1 120.3(4) . . ?
C1 C2 C3 115.2(5) . 2 ?
C2 C3 P2 112.4(4) 2_545 . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.11
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.207
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Rb2[Mo2O5(O3PC4H8PO3)]
_database_code_depnum_ccdc_archive 'CCDC 1568794'
_audit_update_record             
;
2017-08-14 deposited with the CCDC.
2017-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H8 Mo2 O11 P2 Rb2'
_chemical_formula_sum            'C4 H8 Mo2 O11 P2 Rb2'
_chemical_formula_weight         656.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I4/mcm
_space_group_name_Hall           '-I 4 2c'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z+1/2'
'x, -y, -z+1/2'
'y, x, -z+1/2'
'-y, -x, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'x+1/2, -y+1/2, -z+1'
'y+1/2, x+1/2, -z+1'
'-y+1/2, -x+1/2, -z+1'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z-1/2'
'-x, y, z-1/2'
'-y, -x, z-1/2'
'y, x, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'

_cell_length_a                   9.8278(6)
_cell_length_b                   9.8278(6)
_cell_length_c                   29.6603(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2864.8(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    883
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      22.18

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.046
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2464
_exptl_absorpt_coefficient_mu    8.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5403
_exptl_absorpt_correction_T_max  0.6210
_exptl_absorpt_process_details   SADABS(Bruker,2004)

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker ApexII ccd area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4106
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.75
_diffrn_reflns_theta_max         23.81
_reflns_number_total             620
_reflns_number_gt                507
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       APEXII,Bruker,2004
_computing_cell_refinement       APEXII,Bruker,2004
_computing_data_reduction        SAINT,Bruker,2004
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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 > 2sigma(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)+(0.0723P)²+168.5164P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         620
_refine_ls_number_parameters     55
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1549
_refine_ls_wR_factor_gt          0.1391
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb1 Rb 0.1716(2) 0.3284(2) 0.0000 0.0408(9) Uani 1 4 d S . .
Rb2 Rb 0.5000 0.5000 0.11132(9) 0.0289(7) Uani 1 4 d S . .
Mo Mo 0.36733(10) 0.13267(10) 0.08725(5) 0.0183(5) Uani 1 2 d S . .
P P 0.3454(3) 0.8454(3) 0.14941(16) 0.0207(11) Uiso 1 2 d S . .
O3 O 0.4275(10) 0.2624(9) 0.0546(3) 0.032(2) Uani 1 1 d . . .
O1 O 0.3090(9) 0.9906(13) 0.1398(3) 0.039(3) Uani 1 1 d . . .
O2 O 0.5000 0.0000 0.0714(4) 0.007(3) Uani 1 4 d S . .
O4 O 0.2833(15) 0.2871(15) 0.1232(5) 0.017(3) Uani 0.50 1 d P . .
C1 C 0.3131(13) 0.8131(13) 0.2088(6) 0.019(4) Uiso 1 2 d S . .
C2 C 0.139(3) 0.160(3) 0.2240(8) 0.022(6) Uiso 0.50 1 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
Rb1 O3 3.028(10) 14_454 ?
Rb1 O3 3.028(10) 4_565 ?
Rb1 O3 3.028(10) 19_565 ?
Rb1 O3 3.028(10) 29_455 ?
Rb1 O3 3.061(9) 16_554 ?
Rb1 O3 3.061(9) 18 ?
Rb1 O3 3.061(9) . ?
Rb1 O3 3.061(9) 31 ?
Rb1 O2 3.189(9) 19_565 ?
Rb1 O2 3.189(9) 3 ?
Rb1 Mo 3.755(2) 18 ?
Rb1 Mo 3.755(2) . ?
Rb2 O3 2.965(9) . ?
Rb2 O3 2.965(9) 4_565 ?
Rb2 O3 2.965(9) 2_665 ?
Rb2 O3 2.965(9) 3_655 ?
Rb2 O4 3.006(14) 2_665 ?
Rb2 O4 3.006(14) . ?
Rb2 O4 3.006(14) 3_655 ?
Rb2 O4 3.006(14) 4_565 ?
Rb2 O1 3.154(9) 29_565 ?
Rb2 O1 3.154(9) 32_455 ?
Rb2 O1 3.154(9) 30_545 ?
Rb2 O1 3.154(9) 31_655 ?
Mo O3 1.707(9) 31 ?
Mo O3 1.707(9) . ?
Mo O2 1.903(3) . ?
Mo O4 2.031(15) . ?
Mo O4 2.031(15) 31 ?
Mo O1 2.170(9) 1_545 ?
Mo O1 2.170(9) 31_655 ?
Mo Rb2 3.9042(8) 29_455 ?
Mo Rb1 3.973(2) 19 ?
Mo Rb1 3.973(2) 3_655 ?
P O1 1.499(12) 32_455 ?
P O1 1.499(12) . ?
P O4 1.591(15) 4_565 ?
P O4 1.591(15) 30 ?
P C1 1.819(17) . ?
P Rb2 3.887(2) 29_465 ?
O3 Rb1 3.028(10) 3_655 ?
O1 Mo 2.170(9) 1_565 ?
O1 Rb2 3.154(9) 29_465 ?
O2 Mo 1.903(3) 2_655 ?
O2 Rb1 3.189(9) 19 ?
O2 Rb1 3.189(9) 3_655 ?
O4 O4 0.98(3) 31 ?
O4 P 1.591(15) 3_655 ?
C1 C2 1.64(3) 4_565 ?
C1 C2 1.64(3) 30 ?
C2 C2 1.57(5) 7 ?
C2 C1 1.64(3) 3_655 ?

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
O3 Rb1 O3 138.8(3) 14_454 4_565 ?
O3 Rb1 O3 100.4(3) 14_454 19_565 ?
O3 Rb1 O3 64.6(3) 4_565 19_565 ?
O3 Rb1 O3 64.6(3) 14_454 29_455 ?
O3 Rb1 O3 100.4(3) 4_565 29_455 ?
O3 Rb1 O3 138.8(3) 19_565 29_455 ?
O3 Rb1 O3 69.1(3) 14_454 16_554 ?
O3 Rb1 O3 150.59(9) 4_565 16_554 ?
O3 Rb1 O3 107.8(2) 19_565 16_554 ?
O3 Rb1 O3 102.0(3) 29_455 16_554 ?
O3 Rb1 O3 107.8(2) 14_454 18 ?
O3 Rb1 O3 102.0(3) 4_565 18 ?
O3 Rb1 O3 69.1(3) 19_565 18 ?
O3 Rb1 O3 150.59(9) 29_455 18 ?
O3 Rb1 O3 51.1(3) 16_554 18 ?
O3 Rb1 O3 150.59(9) 14_454 . ?
O3 Rb1 O3 69.1(3) 4_565 . ?
O3 Rb1 O3 102.0(3) 19_565 . ?
O3 Rb1 O3 107.8(2) 29_455 . ?
O3 Rb1 O3 86.1(3) 16_554 . ?
O3 Rb1 O3 63.8(4) 18 . ?
O3 Rb1 O3 102.0(3) 14_454 31 ?
O3 Rb1 O3 107.8(2) 4_565 31 ?
O3 Rb1 O3 150.59(9) 19_565 31 ?
O3 Rb1 O3 69.1(3) 29_455 31 ?
O3 Rb1 O3 63.8(4) 16_554 31 ?
O3 Rb1 O3 86.1(3) 18 31 ?
O3 Rb1 O3 51.1(3) . 31 ?
O3 Rb1 O2 51.84(17) 14_454 19_565 ?
O3 Rb1 O2 95.3(2) 4_565 19_565 ?
O3 Rb1 O2 51.84(17) 19_565 19_565 ?
O3 Rb1 O2 95.3(2) 29_455 19_565 ?
O3 Rb1 O2 101.3(2) 16_554 19_565 ?
O3 Rb1 O2 101.3(2) 18 19_565 ?
O3 Rb1 O2 153.86(17) . 19_565 ?
O3 Rb1 O2 153.86(17) 31 19_565 ?
O3 Rb1 O2 95.3(2) 14_454 3 ?
O3 Rb1 O2 51.84(17) 4_565 3 ?
O3 Rb1 O2 95.3(2) 19_565 3 ?
O3 Rb1 O2 51.84(17) 29_455 3 ?
O3 Rb1 O2 153.86(17) 16_554 3 ?
O3 Rb1 O2 153.86(17) 18 3 ?
O3 Rb1 O2 101.3(2) . 3 ?
O3 Rb1 O2 101.3(2) 31 3 ?
O2 Rb1 O2 83.2(3) 19_565 3 ?
O3 Rb1 Mo 83.47(17) 14_454 18 ?
O3 Rb1 Mo 128.55(16) 4_565 18 ?
O3 Rb1 Mo 83.47(17) 19_565 18 ?
O3 Rb1 Mo 128.55(16) 29_455 18 ?
O3 Rb1 Mo 26.60(17) 16_554 18 ?
O3 Rb1 Mo 26.60(17) 18 18 ?
O3 Rb1 Mo 80.49(18) . 18 ?
O3 Rb1 Mo 80.49(18) 31 18 ?
O2 Rb1 Mo 94.83(17) 19_565 18 ?
O2 Rb1 Mo 178.05(18) 3 18 ?
O3 Rb1 Mo 128.55(16) 14_454 . ?
O3 Rb1 Mo 83.47(17) 4_565 . ?
O3 Rb1 Mo 128.55(16) 19_565 . ?
O3 Rb1 Mo 83.47(17) 29_455 . ?
O3 Rb1 Mo 80.49(18) 16_554 . ?
O3 Rb1 Mo 80.49(18) 18 . ?
O3 Rb1 Mo 26.60(17) . . ?
O3 Rb1 Mo 26.60(17) 31 . ?
O2 Rb1 Mo 178.05(18) 19_565 . ?
O2 Rb1 Mo 94.83(17) 3 . ?
Mo Rb1 Mo 87.13(7) 18 . ?
O3 Rb2 O3 71.20(17) . 4_565 ?
O3 Rb2 O3 110.8(3) . 2_665 ?
O3 Rb2 O3 71.20(17) 4_565 2_665 ?
O3 Rb2 O3 71.20(17) . 3_655 ?
O3 Rb2 O3 110.8(3) 4_565 3_655 ?
O3 Rb2 O3 71.20(17) 2_665 3_655 ?
O3 Rb2 O4 141.7(3) . 2_665 ?
O3 Rb2 O4 117.2(3) 4_565 2_665 ?
O3 Rb2 O4 49.3(3) 2_665 2_665 ?
O3 Rb2 O4 71.1(3) 3_655 2_665 ?
O3 Rb2 O4 49.3(3) . . ?
O3 Rb2 O4 71.1(3) 4_565 . ?
O3 Rb2 O4 141.7(3) 2_665 . ?
O3 Rb2 O4 117.2(3) 3_655 . ?
O4 Rb2 O4 166.5(5) 2_665 . ?
O3 Rb2 O4 71.1(3) . 3_655 ?
O3 Rb2 O4 141.7(3) 4_565 3_655 ?
O3 Rb2 O4 117.2(3) 2_665 3_655 ?
O3 Rb2 O4 49.3(3) 3_655 3_655 ?
O4 Rb2 O4 89.21(6) 2_665 3_655 ?
O4 Rb2 O4 89.21(6) . 3_655 ?
O3 Rb2 O4 117.2(3) . 4_565 ?
O3 Rb2 O4 49.3(3) 4_565 4_565 ?
O3 Rb2 O4 71.1(3) 2_665 4_565 ?
O3 Rb2 O4 141.7(3) 3_655 4_565 ?
O4 Rb2 O4 89.21(6) 2_665 4_565 ?
O4 Rb2 O4 89.21(6) . 4_565 ?
O4 Rb2 O4 166.5(5) 3_655 4_565 ?
O3 Rb2 O1 114.0(3) . 29_565 ?
O3 Rb2 O1 154.6(3) 4_565 29_565 ?
O3 Rb2 O1 84.1(3) 2_665 29_565 ?
O3 Rb2 O1 53.2(2) 3_655 29_565 ?
O4 Rb2 O1 42.8(4) 2_665 29_565 ?
O4 Rb2 O1 132.1(4) . 29_565 ?
O4 Rb2 O1 47.1(4) 3_655 29_565 ?
O4 Rb2 O1 128.2(4) 4_565 29_565 ?
O3 Rb2 O1 154.6(3) . 32_455 ?
O3 Rb2 O1 84.1(3) 4_565 32_455 ?
O3 Rb2 O1 53.2(2) 2_665 32_455 ?
O3 Rb2 O1 114.0(3) 3_655 32_455 ?
O4 Rb2 O1 47.1(4) 2_665 32_455 ?
O4 Rb2 O1 128.2(4) . 32_455 ?
O4 Rb2 O1 132.1(4) 3_655 32_455 ?
O4 Rb2 O1 42.8(4) 4_565 32_455 ?
O1 Rb2 O1 85.87(8) 29_565 32_455 ?
O3 Rb2 O1 84.1(3) . 30_545 ?
O3 Rb2 O1 53.2(2) 4_565 30_545 ?
O3 Rb2 O1 114.0(3) 2_665 30_545 ?
O3 Rb2 O1 154.6(3) 3_655 30_545 ?
O4 Rb2 O1 132.1(4) 2_665 30_545 ?
O4 Rb2 O1 42.8(4) . 30_545 ?
O4 Rb2 O1 128.2(4) 3_655 30_545 ?
O4 Rb2 O1 47.1(4) 4_565 30_545 ?
O1 Rb2 O1 148.9(3) 29_565 30_545 ?
O1 Rb2 O1 85.87(8) 32_455 30_545 ?
O3 Rb2 O1 53.2(2) . 31_655 ?
O3 Rb2 O1 114.0(3) 4_565 31_655 ?
O3 Rb2 O1 154.6(3) 2_665 31_655 ?
O3 Rb2 O1 84.1(3) 3_655 31_655 ?
O4 Rb2 O1 128.2(4) 2_665 31_655 ?
O4 Rb2 O1 47.1(4) . 31_655 ?
O4 Rb2 O1 42.8(4) 3_655 31_655 ?
O4 Rb2 O1 132.1(4) 4_565 31_655 ?
O1 Rb2 O1 85.87(8) 29_565 31_655 ?
O1 Rb2 O1 148.9(3) 32_455 31_655 ?
O1 Rb2 O1 85.87(8) 30_545 31_655 ?
O3 Mo O3 101.3(6) 31 . ?
O3 Mo O2 97.7(4) 31 . ?
O3 Mo O2 97.7(4) . . ?
O3 Mo O4 104.7(5) 31 . ?
O3 Mo O4 83.2(5) . . ?
O2 Mo O4 157.0(5) . . ?
O3 Mo O4 83.2(5) 31 31 ?
O3 Mo O4 104.7(5) . 31 ?
O2 Mo O4 157.0(5) . 31 ?
O4 Mo O4 27.9(8) . 31 ?
O3 Mo O1 89.3(4) 31 1_545 ?
O3 Mo O1 168.5(4) . 1_545 ?
O2 Mo O1 85.3(4) . 1_545 ?
O4 Mo O1 89.8(5) . 1_545 ?
O4 Mo O1 71.7(5) 31 1_545 ?
O3 Mo O1 168.5(4) 31 31_655 ?
O3 Mo O1 89.3(4) . 31_655 ?
O2 Mo O1 85.3(4) . 31_655 ?
O4 Mo O1 71.7(5) . 31_655 ?
O4 Mo O1 89.8(5) 31 31_655 ?
O1 Mo O1 79.8(5) 1_545 31_655 ?
O3 Mo Rb1 53.4(3) 31 . ?
O3 Mo Rb1 53.4(3) . . ?
O2 Mo Rb1 122.1(4) . . ?
O4 Mo Rb1 76.7(4) . . ?
O4 Mo Rb1 76.7(4) 31 . ?
O1 Mo Rb1 133.6(2) 1_545 . ?
O1 Mo Rb1 133.6(2) 31_655 . ?
O3 Mo Rb2 132.4(3) 31 . ?
O3 Mo Rb2 45.4(3) . . ?
O2 Mo Rb2 116.74(4) . . ?
O4 Mo Rb2 49.3(4) . . ?
O4 Mo Rb2 77.1(4) 31 . ?
O1 Mo Rb2 123.5(3) 1_545 . ?
O1 Mo Rb2 53.8(2) 31_655 . ?
Rb1 Mo Rb2 79.83(4) . . ?
O3 Mo Rb2 45.4(3) 31 29_455 ?
O3 Mo Rb2 132.4(3) . 29_455 ?
O2 Mo Rb2 116.74(4) . 29_455 ?
O4 Mo Rb2 77.1(4) . 29_455 ?
O4 Mo Rb2 49.3(4) 31 29_455 ?
O1 Mo Rb2 53.8(2) 1_545 29_455 ?
O1 Mo Rb2 123.5(3) 31_655 29_455 ?
Rb1 Mo Rb2 79.83(4) . 29_455 ?
Rb2 Mo Rb2 125.74(5) . 29_455 ?
O3 Mo Rb1 45.4(3) 31 19 ?
O3 Mo Rb1 103.0(3) . 19 ?
O2 Mo Rb1 52.4(2) . 19 ?
O4 Mo Rb1 149.9(4) . 19 ?
O4 Mo Rb1 125.2(4) 31 19 ?
O1 Mo Rb1 87.6(3) 1_545 19 ?
O1 Mo Rb1 136.8(3) 31_655 19 ?
Rb1 Mo Rb1 83.53(3) . 19 ?
Rb2 Mo Rb1 147.91(6) . 19 ?
Rb2 Mo Rb1 77.22(4) 29_455 19 ?
O3 Mo Rb1 103.0(3) 31 3_655 ?
O3 Mo Rb1 45.4(3) . 3_655 ?
O2 Mo Rb1 52.4(2) . 3_655 ?
O4 Mo Rb1 125.2(4) . 3_655 ?
O4 Mo Rb1 149.9(4) 31 3_655 ?
O1 Mo Rb1 136.8(3) 1_545 3_655 ?
O1 Mo Rb1 87.6(3) 31_655 3_655 ?
Rb1 Mo Rb1 83.53(3) . 3_655 ?
Rb2 Mo Rb1 77.22(4) . 3_655 ?
Rb2 Mo Rb1 147.91(6) 29_455 3_655 ?
Rb1 Mo Rb1 73.77(7) 19 3_655 ?
O1 P O1 114.8(7) 32_455 . ?
O1 P O4 93.5(7) 32_455 4_565 ?
O1 P O4 125.4(7) . 4_565 ?
O1 P O4 125.4(7) 32_455 30 ?
O1 P O4 93.5(7) . 30 ?
O4 P O4 35.8(10) 4_565 30 ?
O1 P C1 107.9(4) 32_455 . ?
O1 P C1 107.9(4) . . ?
O4 P C1 105.8(8) 4_565 . ?
O4 P C1 105.8(8) 30 . ?
O1 P Rb2 150.5(4) 32_455 29_465 ?
O1 P Rb2 50.5(4) . 29_465 ?
O4 P Rb2 81.6(5) 4_565 29_465 ?
O4 P Rb2 45.9(5) 30 29_465 ?
C1 P Rb2 101.4(2) . 29_465 ?
O1 P Rb2 50.5(4) 32_455 . ?
O1 P Rb2 150.5(4) . . ?
O4 P Rb2 45.9(5) 4_565 . ?
O4 P Rb2 81.6(5) 30 . ?
C1 P Rb2 101.4(2) . . ?
Rb2 P Rb2 126.75(13) 29_465 . ?
Mo O3 Rb2 110.4(4) . . ?
Mo O3 Rb1 111.0(4) . 3_655 ?
Rb2 O3 Rb1 110.2(3) . 3_655 ?
Mo O3 Rb1 100.0(4) . . ?
Rb2 O3 Rb1 109.3(3) . . ?
Rb1 O3 Rb1 115.5(3) 3_655 . ?
P O1 Mo 133.3(5) . 1_565 ?
P O1 Rb2 108.0(5) . 29_465 ?
Mo O1 Rb2 92.5(3) 1_565 29_465 ?
Mo O2 Mo 151.4(7) . 2_655 ?
Mo O2 Rb1 99.4(2) . 19 ?
Mo O2 Rb1 99.4(2) 2_655 19 ?
Mo O2 Rb1 99.4(2) . 3_655 ?
Mo O2 Rb1 99.4(2) 2_655 3_655 ?
Rb1 O2 Rb1 96.8(3) 19 3_655 ?
O4 O4 P 72.1(5) 31 3_655 ?
O4 O4 Mo 76.1(4) 31 . ?
P O4 Mo 148.1(9) 3_655 . ?
O4 O4 Rb2 173.2(3) 31 . ?
P O4 Rb2 111.7(7) 3_655 . ?
Mo O4 Rb2 99.8(5) . . ?
C2 C1 C2 117(2) 4_565 30 ?
C2 C1 P 112.1(10) 4_565 . ?
C2 C1 P 112.1(10) 30 . ?
C2 C2 C1 110.7(13) 7 3_655 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        23.81
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         3.601
_refine_diff_density_min         -2.266
_refine_diff_density_rms         0.273
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Rb2[Mo2O5(O3PC6H4PO3)]
_database_code_depnum_ccdc_archive 'CCDC 1568792'
_audit_update_record             
;
2017-08-14 deposited with the CCDC.
2017-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H4 Mo2 O11 P2 Rb2'
_chemical_formula_sum            'C6 H4 Mo2 O11 P2 Rb2'
_chemical_formula_weight         676.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1020 0.0940 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9390 2.9680 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6830 0.6860 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbam
_space_group_name_Hall           '-P 2 2ab'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'-x-1/2, y-1/2, z'
'x-1/2, -y-1/2, z'

_cell_length_a                   9.7029(17)
_cell_length_b                   9.9848(15)
_cell_length_c                   15.2069(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1473.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    914
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      24.87

_exptl_crystal_description       square
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.052
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1263
_exptl_absorpt_coefficient_mu    8.539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3607
_exptl_absorpt_correction_T_max  0.4822
_exptl_absorpt_process_details   SADABS(Bruker,2004)

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker ApexII ccd area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5662
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_av_sigmaI/netI    0.0865
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.68
_diffrn_reflns_theta_max         24.98
_reflns_number_total             1352
_reflns_number_gt                1051
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       APEXII,Bruker,2004
_computing_cell_refinement       APEXII,Bruker,2004
_computing_data_reduction        SAINT,Bruker,2004
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'


_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 > 2sigma(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)+(0.0895P)²+83.4779P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1352
_refine_ls_number_parameters     146
_refine_ls_number_restraints     125
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0701
_refine_ls_wR_factor_ref         0.1935
_refine_ls_wR_factor_gt          0.1799
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      0.955
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb1 Rb 0.1626(3) 0.1787(2) 0.5000 0.0281(6) Uani 1 2 d S . .
Rb2 Rb 0.5000 0.0000 0.27936(19) 0.0373(7) Uani 1 2 d S . .
Mo Mo 0.35599(12) 0.37836(11) 0.33057(7) 0.0070(4) Uani 1 1 d . . .
P1 P 0.1451(4) 0.1661(3) 0.2091(2) 0.0058(7) Uani 1 1 d . . .
O1 O 0.4098(10) 0.2397(10) 0.3875(6) 0.017(2) Uani 1 1 d . . .
O2 O 0.5000 0.5000 0.3652(8) 0.011(3) Uani 1 2 d S . .
O3 O 0.2307(11) 0.4362(11) 0.3992(6) 0.016(2) Uani 1 1 d . . .
O4 O 0.2174(11) 0.2870(9) 0.2510(6) 0.013(2) Uani 1 1 d . . .
O5 O 0.2065(10) 0.0360(9) 0.2390(6) 0.011(2) Uani 1 1 d . . .
O6 O 0.4924(9) 0.3227(9) 0.2251(6) 0.009(2) Uani 1 1 d . . .
C1 C 0.1625(14) 0.1777(14) 0.0923(8) 0.014(3) Uani 1 1 d DU . .
C2A C 0.177(3) 0.294(2) 0.0448(17) 0.013(5) Uani 0.50 1 d PDU . 1
H2 H 0.1868 0.3751 0.0746 0.016 Uiso 0.50 1 calc PR . 1
C3A C 0.182(3) 0.058(3) 0.0444(18) 0.015(5) Uani 0.50 1 d PU . 1
H3 H 0.1955 -0.0223 0.0745 0.018 Uiso 0.50 1 calc PR . 1
C2B C 0.287(4) 0.174(5) 0.049(4) 0.013(6) Uani 0.30 1 d PDU . 2
H2A H 0.3696 0.1722 0.0800 0.015 Uiso 0.30 1 calc PR . 2
C3B C 0.044(4) 0.207(6) 0.045(3) 0.021(7) Uani 0.30 1 d PDU . 2
H3A H -0.0372 0.2262 0.0755 0.026 Uiso 0.30 1 calc PR . 2
C2C C 0.277(6) 0.206(8) 0.041(6) 0.013(7) Uani 0.20 1 d PDU . 3
H2B H 0.3587 0.2256 0.0697 0.015 Uiso 0.20 1 calc PR . 3
C3C C 0.040(5) 0.149(7) 0.048(5) 0.015(7) Uani 0.20 1 d PDU . 3
H3B H -0.0400 0.1297 0.0791 0.018 Uiso 0.20 1 calc PR . 3


_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
Rb1 O1 3.008(10) 6_556 ?
Rb1 O1 3.008(10) . ?
Rb1 O3 3.047(10) 7_655 ?
Rb1 O3 3.047(10) 4_546 ?
Rb1 O3 3.066(11) 6_556 ?
Rb1 O3 3.066(11) . ?
Rb1 O1 3.100(10) 8_565 ?
Rb1 O1 3.100(10) 3_456 ?
Rb1 O2 3.143(8) 7_655 ?
Rb1 O2 3.143(8) 3_456 ?
Rb1 Mo 3.759(2) 6_556 ?
Rb1 Mo 3.759(2) . ?
Rb2 O5 2.935(10) . ?
Rb2 O5 2.935(10) 2_655 ?
Rb2 O3 2.956(10) 8_665 ?
Rb2 O3 2.956(10) 7_655 ?
Rb2 O4 3.026(10) 7_655 ?
Rb2 O4 3.026(10) 8_665 ?
Rb2 O1 3.033(10) . ?
Rb2 O1 3.033(10) 2_655 ?
Rb2 O6 3.326(9) . ?
Rb2 O6 3.326(9) 2_655 ?
Rb2 Mo 3.7433(14) 8_665 ?
Rb2 Mo 3.7433(14) 7_655 ?
Mo O3 1.702(10) . ?
Mo O1 1.714(10) . ?
Mo O2 1.925(4) . ?
Mo O4 2.025(10) . ?
Mo O6 2.152(9) . ?
Mo O5 2.188(9) 7_665 ?
Mo Rb2 3.7433(14) 7_665 ?
Mo Rb1 3.958(2) 7_665 ?
Mo Rb1 3.977(2) 3_556 ?
P1 O5 1.499(9) . ?
P1 O6 1.506(10) 8_565 ?
P1 O4 1.535(10) . ?
P1 C1 1.788(13) . ?
P1 Rb2 3.774(4) 7_665 ?
O1 Rb1 3.100(10) 3_556 ?
O2 Mo 1.925(4) 2_665 ?
O2 Rb1 3.143(8) 7_665 ?
O2 Rb1 3.143(8) 3_556 ?
O3 Rb2 2.956(10) 7_665 ?
O3 Rb1 3.047(10) 7_665 ?
O4 Rb2 3.026(10) 7_665 ?
O5 Mo 2.188(9) 7_655 ?
O6 P1 1.506(10) 8_665 ?
C1 C2A 1.378(17) . ?
C1 C2B 1.379(19) . ?
C1 C2C 1.38(2) . ?
C1 C3B 1.386(19) . ?
C1 C3C 1.40(2) . ?
C1 C3A 1.41(3) . ?
C2A C2A 1.36(5) 6 ?
C2A H2 0.9300 . ?
C3A C3A 1.35(5) 6 ?
C3A H3 0.9300 . ?
C2B C2B 1.48(12) 6 ?
C2B H2A 0.9300 . ?
C3B C3B 1.38(10) 6 ?
C3B H3A 0.9300 . ?
C2C C2C 1.25(18) 6 ?
C2C H2B 0.9300 . ?
C3C C3C 1.46(14) 6 ?
C3C H3B 0.9300 . ?

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
O1 Rb1 O1 69.3(4) 6_556 . ?
O1 Rb1 O3 100.2(3) 6_556 7_655 ?
O1 Rb1 O3 66.7(3) . 7_655 ?
O1 Rb1 O3 66.7(3) 6_556 4_546 ?
O1 Rb1 O3 100.2(3) . 4_546 ?
O3 Rb1 O3 60.4(4) 7_655 4_546 ?
O1 Rb1 O3 51.2(3) 6_556 6_556 ?
O1 Rb1 O3 86.7(3) . 6_556 ?
O3 Rb1 O3 147.67(11) 7_655 6_556 ?
O3 Rb1 O3 110.0(2) 4_546 6_556 ?
O1 Rb1 O3 86.7(3) 6_556 . ?
O1 Rb1 O3 51.2(3) . . ?
O3 Rb1 O3 110.0(2) 7_655 . ?
O3 Rb1 O3 147.67(11) 4_546 . ?
O3 Rb1 O3 60.0(4) 6_556 . ?
O1 Rb1 O1 153.07(10) 6_556 8_565 ?
O1 Rb1 O1 105.3(3) . 8_565 ?
O3 Rb1 O1 101.5(3) 7_655 8_565 ?
O3 Rb1 O1 139.1(3) 4_546 8_565 ?
O3 Rb1 O1 103.1(3) 6_556 8_565 ?
O3 Rb1 O1 71.0(3) . 8_565 ?
O1 Rb1 O1 105.3(3) 6_556 3_456 ?
O1 Rb1 O1 153.07(10) . 3_456 ?
O3 Rb1 O1 139.1(3) 7_655 3_456 ?
O3 Rb1 O1 101.5(3) 4_546 3_456 ?
O3 Rb1 O1 71.0(3) 6_556 3_456 ?
O3 Rb1 O1 103.1(3) . 3_456 ?
O1 Rb1 O1 67.0(4) 8_565 3_456 ?
O1 Rb1 O2 152.4(2) 6_556 7_655 ?
O1 Rb1 O2 98.3(3) . 7_655 ?
O3 Rb1 O2 52.48(19) 7_655 7_655 ?
O3 Rb1 O2 92.7(2) 4_546 7_655 ?
O3 Rb1 O2 155.6(2) 6_556 7_655 ?
O3 Rb1 O2 105.0(2) . 7_655 ?
O1 Rb1 O2 52.54(19) 8_565 7_655 ?
O1 Rb1 O2 96.4(2) 3_456 7_655 ?
O1 Rb1 O2 98.3(3) 6_556 3_456 ?
O1 Rb1 O2 152.4(2) . 3_456 ?
O3 Rb1 O2 92.7(2) 7_655 3_456 ?
O3 Rb1 O2 52.48(19) 4_546 3_456 ?
O3 Rb1 O2 105.0(2) 6_556 3_456 ?
O3 Rb1 O2 155.6(2) . 3_456 ?
O1 Rb1 O2 96.4(2) 8_565 3_456 ?
O1 Rb1 O2 52.54(19) 3_456 3_456 ?
O2 Rb1 O2 81.4(4) 7_655 3_456 ?
O1 Rb1 Mo 26.49(19) 6_556 6_556 ?
O1 Rb1 Mo 83.4(2) . 6_556 ?
O3 Rb1 Mo 126.6(2) 7_655 6_556 ?
O3 Rb1 Mo 84.66(19) 4_546 6_556 ?
O3 Rb1 Mo 26.48(18) 6_556 6_556 ?
O3 Rb1 Mo 77.91(19) . 6_556 ?
O1 Rb1 Mo 129.33(19) 8_565 6_556 ?
O1 Rb1 Mo 82.96(19) 3_456 6_556 ?
O2 Rb1 Mo 177.13(17) 7_655 6_556 ?
O2 Rb1 Mo 96.00(17) 3_456 6_556 ?
O1 Rb1 Mo 83.4(2) 6_556 . ?
O1 Rb1 Mo 26.49(19) . . ?
O3 Rb1 Mo 84.66(19) 7_655 . ?
O3 Rb1 Mo 126.6(2) 4_546 . ?
O3 Rb1 Mo 77.91(19) 6_556 . ?
O3 Rb1 Mo 26.48(18) . . ?
O1 Rb1 Mo 82.96(19) 8_565 . ?
O1 Rb1 Mo 129.33(19) 3_456 . ?
O2 Rb1 Mo 96.00(17) 7_655 . ?
O2 Rb1 Mo 177.13(17) 3_456 . ?
Mo Rb1 Mo 86.53(6) 6_556 . ?
O5 Rb2 O5 155.8(4) . 2_655 ?
O5 Rb2 O3 146.9(3) . 8_665 ?
O5 Rb2 O3 54.6(3) 2_655 8_665 ?
O5 Rb2 O3 54.6(3) . 7_655 ?
O5 Rb2 O3 146.9(3) 2_655 7_655 ?
O3 Rb2 O3 103.9(4) 8_665 7_655 ?
O5 Rb2 O4 51.7(3) . 7_655 ?
O5 Rb2 O4 124.1(3) 2_655 7_655 ?
O3 Rb2 O4 140.1(3) 8_665 7_655 ?
O3 Rb2 O4 53.7(3) 7_655 7_655 ?
O5 Rb2 O4 124.1(3) . 8_665 ?
O5 Rb2 O4 51.7(3) 2_655 8_665 ?
O3 Rb2 O4 53.7(3) 8_665 8_665 ?
O3 Rb2 O4 140.1(3) 7_655 8_665 ?
O4 Rb2 O4 163.6(4) 7_655 8_665 ?
O5 Rb2 O1 74.7(3) . . ?
O5 Rb2 O1 119.4(3) 2_655 . ?
O3 Rb2 O1 73.4(3) 8_665 . ?
O3 Rb2 O1 67.5(3) 7_655 . ?
O4 Rb2 O1 115.5(3) 7_655 . ?
O4 Rb2 O1 74.0(3) 8_665 . ?
O5 Rb2 O1 119.4(3) . 2_655 ?
O5 Rb2 O1 74.7(3) 2_655 2_655 ?
O3 Rb2 O1 67.5(3) 8_665 2_655 ?
O3 Rb2 O1 73.4(3) 7_655 2_655 ?
O4 Rb2 O1 74.0(3) 7_655 2_655 ?
O4 Rb2 O1 115.5(3) 8_665 2_655 ?
O1 Rb2 O1 114.3(4) . 2_655 ?
O5 Rb2 O6 78.9(2) . . ?
O5 Rb2 O6 95.1(2) 2_655 . ?
O3 Rb2 O6 87.8(3) 8_665 . ?
O3 Rb2 O6 110.2(3) 7_655 . ?
O4 Rb2 O6 129.0(2) 7_655 . ?
O4 Rb2 O6 45.5(2) 8_665 . ?
O1 Rb2 O6 50.5(2) . . ?
O1 Rb2 O6 154.8(3) 2_655 . ?
O5 Rb2 O6 95.1(2) . 2_655 ?
O5 Rb2 O6 78.9(2) 2_655 2_655 ?
O3 Rb2 O6 110.2(3) 8_665 2_655 ?
O3 Rb2 O6 87.8(3) 7_655 2_655 ?
O4 Rb2 O6 45.5(2) 7_655 2_655 ?
O4 Rb2 O6 129.0(2) 8_665 2_655 ?
O1 Rb2 O6 154.8(2) . 2_655 ?
O1 Rb2 O6 50.5(2) 2_655 2_655 ?
O6 Rb2 O6 151.3(3) . 2_655 ?
O5 Rb2 Mo 154.02(18) . 8_665 ?
O5 Rb2 Mo 35.72(18) 2_655 8_665 ?
O3 Rb2 Mo 26.23(18) 8_665 8_665 ?
O3 Rb2 Mo 129.8(2) 7_655 8_665 ?
O4 Rb2 Mo 154.27(18) 7_655 8_665 ?
O4 Rb2 Mo 32.69(18) 8_665 8_665 ?
O1 Rb2 Mo 84.1(2) . 8_665 ?
O1 Rb2 Mo 82.93(19) 2_655 8_665 ?
O6 Rb2 Mo 75.98(16) . 8_665 ?
O6 Rb2 Mo 110.21(16) 2_655 8_665 ?
O5 Rb2 Mo 35.72(18) . 7_655 ?
O5 Rb2 Mo 154.02(18) 2_655 7_655 ?
O3 Rb2 Mo 129.8(2) 8_665 7_655 ?
O3 Rb2 Mo 26.23(18) 7_655 7_655 ?
O4 Rb2 Mo 32.69(18) 7_655 7_655 ?
O4 Rb2 Mo 154.27(18) 8_665 7_655 ?
O1 Rb2 Mo 82.93(19) . 7_655 ?
O1 Rb2 Mo 84.1(2) 2_655 7_655 ?
O6 Rb2 Mo 110.21(16) . 7_655 ?
O6 Rb2 Mo 75.98(16) 2_655 7_655 ?
Mo Rb2 Mo 155.99(9) 8_665 7_655 ?
O3 Mo O1 100.5(5) . . ?
O3 Mo O2 97.8(4) . . ?
O1 Mo O2 98.7(4) . . ?
O3 Mo O4 92.6(4) . . ?
O1 Mo O4 98.1(4) . . ?
O2 Mo O4 158.3(4) . . ?
O3 Mo O6 169.4(4) . . ?
O1 Mo O6 88.9(4) . . ?
O2 Mo O6 85.4(4) . . ?
O4 Mo O6 81.2(4) . . ?
O3 Mo O5 87.0(4) . 7_665 ?
O1 Mo O5 170.8(4) . 7_665 ?
O2 Mo O5 85.5(3) . 7_665 ?
O4 Mo O5 76.1(3) . 7_665 ?
O6 Mo O5 83.2(3) . 7_665 ?
O3 Mo Rb2 50.1(3) . 7_665 ?
O1 Mo Rb2 130.4(3) . 7_665 ?
O2 Mo Rb2 121.47(6) . 7_665 ?
O4 Mo Rb2 53.8(3) . 7_665 ?
O6 Mo Rb2 119.8(2) . 7_665 ?
O5 Mo Rb2 51.6(3) 7_665 7_665 ?
O3 Mo Rb1 53.4(4) . . ?
O1 Mo Rb1 51.5(3) . . ?
O2 Mo Rb1 120.6(4) . . ?
O4 Mo Rb1 80.8(3) . . ?
O6 Mo Rb1 132.9(3) . . ?
O5 Mo Rb1 132.8(3) 7_665 . ?
Rb2 Mo Rb1 81.61(5) 7_665 . ?
O3 Mo Rb1 46.5(4) . 7_665 ?
O1 Mo Rb1 107.3(3) . 7_665 ?
O2 Mo Rb1 51.5(2) . 7_665 ?
O4 Mo Rb1 134.4(3) . 7_665 ?
O6 Mo Rb1 135.1(3) . 7_665 ?
O5 Mo Rb1 81.8(2) 7_665 7_665 ?
Rb2 Mo Rb1 81.23(5) 7_665 7_665 ?
Rb1 Mo Rb1 86.15(3) . 7_665 ?
O3 Mo Rb1 100.7(3) . 3_556 ?
O1 Mo Rb1 47.9(3) . 3_556 ?
O2 Mo Rb1 51.0(2) . 3_556 ?
O4 Mo Rb1 145.0(3) . 3_556 ?
O6 Mo Rb1 89.2(2) . 3_556 ?
O5 Mo Rb1 136.3(2) 7_665 3_556 ?
Rb2 Mo Rb1 150.65(6) 7_665 3_556 ?
Rb1 Mo Rb1 81.57(3) . 3_556 ?
Rb1 Mo Rb1 73.80(6) 7_665 3_556 ?
O3 Mo Rb2 132.2(4) . . ?
O1 Mo Rb2 41.3(3) . . ?
O2 Mo Rb2 112.69(6) . . ?
O4 Mo Rb2 72.4(3) . . ?
O6 Mo Rb2 53.9(2) . . ?
O5 Mo Rb2 129.5(2) 7_665 . ?
Rb2 Mo Rb2 125.00(4) 7_665 . ?
Rb1 Mo Rb2 79.15(5) . . ?
Rb1 Mo Rb2 146.81(5) 7_665 . ?
Rb1 Mo Rb2 74.71(5) 3_556 . ?
O5 P1 O6 114.0(6) . 8_565 ?
O5 P1 O4 112.0(6) . . ?
O6 P1 O4 108.9(6) 8_565 . ?
O5 P1 C1 108.7(6) . . ?
O6 P1 C1 104.4(6) 8_565 . ?
O4 P1 C1 108.6(6) . . ?
O5 P1 Rb2 145.8(4) . 7_665 ?
O6 P1 Rb2 61.4(4) 8_565 7_665 ?
O4 P1 Rb2 50.1(4) . 7_665 ?
C1 P1 Rb2 105.0(5) . 7_665 ?
O5 P1 Rb2 38.0(4) . . ?
O6 P1 Rb2 147.3(4) 8_565 . ?
O4 P1 Rb2 79.7(4) . . ?
C1 P1 Rb2 102.3(5) . . ?
Rb2 P1 Rb2 128.07(10) 7_665 . ?
Mo O1 Rb1 102.0(4) . . ?
Mo O1 Rb2 116.8(5) . . ?
Rb1 O1 Rb2 112.3(3) . . ?
Mo O1 Rb1 107.9(4) . 3_556 ?
Rb1 O1 Rb1 111.7(3) . 3_556 ?
Rb2 O1 Rb1 106.1(3) . 3_556 ?
Mo O2 Mo 148.3(7) . 2_665 ?
Mo O2 Rb1 99.9(2) . 7_665 ?
Mo O2 Rb1 100.6(2) 2_665 7_665 ?
Mo O2 Rb1 100.6(2) . 3_556 ?
Mo O2 Rb1 99.9(2) 2_665 3_556 ?
Rb1 O2 Rb1 98.6(4) 7_665 3_556 ?
Mo O3 Rb2 103.7(4) . 7_665 ?
Mo O3 Rb1 109.6(5) . 7_665 ?
Rb2 O3 Rb1 113.3(3) 7_665 7_665 ?
Mo O3 Rb1 100.1(4) . . ?
Rb2 O3 Rb1 109.0(3) 7_665 . ?
Rb1 O3 Rb1 119.2(3) 7_665 . ?
P1 O4 Mo 154.9(6) . . ?
P1 O4 Rb2 107.1(5) . 7_665 ?
Mo O4 Rb2 93.5(3) . 7_665 ?
P1 O5 Mo 134.9(6) . 7_655 ?
P1 O5 Rb2 123.7(5) . . ?
Mo O5 Rb2 92.7(3) 7_655 . ?
P1 O6 Mo 135.0(6) 8_665 . ?
P1 O6 Rb2 95.2(4) 8_665 . ?
Mo O6 Rb2 94.5(3) . . ?
C2A C1 C2B 71(2) . . ?
C2A C1 C2C 57(3) . . ?
C2B C1 C2C 14(4) . . ?
C2A C1 C3B 69(3) . . ?
C2B C1 C3B 119(4) . . ?
C2C C1 C3B 110(5) . . ?
C2A C1 C3C 90(4) . . ?
C2B C1 C3C 121(4) . . ?
C2C C1 C3C 117(6) . . ?
C3B C1 C3C 24(3) . . ?
C2A C1 C3A 115.6(19) . . ?
C2B C1 C3A 67(3) . . ?
C2C C1 C3A 77(4) . . ?
C3B C1 C3A 91(3) . . ?
C3C C1 C3A 72(3) . . ?
C2A C1 P1 125.8(15) . . ?
C2B C1 P1 124(3) . . ?
C2C C1 P1 130(4) . . ?
C3B C1 P1 117(3) . . ?
C3C C1 P1 113(3) . . ?
C3A C1 P1 118.0(14) . . ?
C2A C2A C1 121.6(13) 6 . ?
C2A C2A H2 119.2 6 . ?
C1 C2A H2 119.2 . . ?
C3A C3A C1 121.0(13) 6 . ?
C3A C3A H3 119.5 6 . ?
C1 C3A H3 119.5 . . ?
C1 C2B C2B 119(3) . 6 ?
C1 C2B H2A 120.7 . . ?
C2B C2B H2A 120.7 6 . ?
C3B C3B C1 121(2) 6 . ?
C3B C3B H3A 119.5 6 . ?
C1 C3B H3A 119.5 . . ?
C2C C2C C1 124(4) 6 . ?
C2C C2C H2B 117.8 6 . ?
C1 C2C H2B 117.8 . . ?
C1 C3C C3C 119(3) . 6 ?
C1 C3C H3B 120.6 . . ?
C3C C3C H3B 120.6 6 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Rb1 Mo O3 -96.0(5) 6_556 . . . ?
O1 Rb1 Mo O3 -151.7(6) . . . . ?
O3 Rb1 Mo O3 163.1(4) 7_655 . . . ?
O3 Rb1 Mo O3 -150.3(4) 4_546 . . . ?
O3 Rb1 Mo O3 -44.3(4) 6_556 . . . ?
O1 Rb1 Mo O3 60.8(5) 8_565 . . . ?
O1 Rb1 Mo O3 8.4(5) 3_456 . . . ?
O2 Rb1 Mo O3 111.8(4) 7_655 . . . ?
O2 Rb1 Mo O3 138(2) 3_456 . . . ?
Mo Rb1 Mo O3 -69.6(4) 6_556 . . . ?
O1 Rb1 Mo O1 55.7(5) 6_556 . . . ?
O3 Rb1 Mo O1 -45.2(5) 7_655 . . . ?
O3 Rb1 Mo O1 1.4(5) 4_546 . . . ?
O3 Rb1 Mo O1 107.4(5) 6_556 . . . ?
O3 Rb1 Mo O1 151.7(6) . . . . ?
O1 Rb1 Mo O1 -147.6(5) 8_565 . . . ?
O1 Rb1 Mo O1 160.1(4) 3_456 . . . ?
O2 Rb1 Mo O1 -96.6(4) 7_655 . . . ?
O2 Rb1 Mo O1 -70(2) 3_456 . . . ?
Mo Rb1 Mo O1 82.1(4) 6_556 . . . ?
O1 Rb1 Mo O2 -20.0(2) 6_556 . . . ?
O1 Rb1 Mo O2 -75.7(4) . . . . ?
O3 Rb1 Mo O2 -120.9(2) 7_655 . . . ?
O3 Rb1 Mo O2 -74.3(3) 4_546 . . . ?
O3 Rb1 Mo O2 31.7(2) 6_556 . . . ?
O3 Rb1 Mo O2 76.0(4) . . . . ?
O1 Rb1 Mo O2 136.76(19) 8_565 . . . ?
O1 Rb1 Mo O2 84.4(3) 3_456 . . . ?
O2 Rb1 Mo O2 -172.23(7) 7_655 . . . ?
O2 Rb1 Mo O2 -146(2) 3_456 . . . ?
Mo Rb1 Mo O2 6.42(10) 6_556 . . . ?
O1 Rb1 Mo O4 163.8(3) 6_556 . . . ?
O1 Rb1 Mo O4 108.1(5) . . . . ?
O3 Rb1 Mo O4 62.9(3) 7_655 . . . ?
O3 Rb1 Mo O4 109.5(4) 4_546 . . . ?
O3 Rb1 Mo O4 -144.5(3) 6_556 . . . ?
O3 Rb1 Mo O4 -100.2(5) . . . . ?
O1 Rb1 Mo O4 -39.5(3) 8_565 . . . ?
O1 Rb1 Mo O4 -91.8(4) 3_456 . . . ?
O2 Rb1 Mo O4 11.5(3) 7_655 . . . ?
O2 Rb1 Mo O4 38(2) 3_456 . . . ?
Mo Rb1 Mo O4 -169.8(3) 6_556 . . . ?
O1 Rb1 Mo O6 95.1(4) 6_556 . . . ?
O1 Rb1 Mo O6 39.4(6) . . . . ?
O3 Rb1 Mo O6 -5.8(4) 7_655 . . . ?
O3 Rb1 Mo O6 40.8(4) 4_546 . . . ?
O3 Rb1 Mo O6 146.8(4) 6_556 . . . ?
O3 Rb1 Mo O6 -169.0(5) . . . . ?
O1 Rb1 Mo O6 -108.2(4) 8_565 . . . ?
O1 Rb1 Mo O6 -160.6(4) 3_456 . . . ?
O2 Rb1 Mo O6 -57.2(3) 7_655 . . . ?
O2 Rb1 Mo O6 -31(2) 3_456 . . . ?
Mo Rb1 Mo O6 121.5(3) 6_556 . . . ?
O1 Rb1 Mo O5 -135.1(4) 6_556 . . 7_665 ?
O1 Rb1 Mo O5 169.3(6) . . . 7_665 ?
O3 Rb1 Mo O5 124.0(4) 7_655 . . 7_665 ?
O3 Rb1 Mo O5 170.6(4) 4_546 . . 7_665 ?
O3 Rb1 Mo O5 -83.4(4) 6_556 . . 7_665 ?
O3 Rb1 Mo O5 -39.1(5) . . . 7_665 ?
O1 Rb1 Mo O5 21.7(4) 8_565 . . 7_665 ?
O1 Rb1 Mo O5 -30.7(4) 3_456 . . 7_665 ?
O2 Rb1 Mo O5 72.7(3) 7_655 . . 7_665 ?
O2 Rb1 Mo O5 99(2) 3_456 . . 7_665 ?
Mo Rb1 Mo O5 -108.7(3) 6_556 . . 7_665 ?
O1 Rb1 Mo Rb2 -141.7(2) 6_556 . . 7_665 ?
O1 Rb1 Mo Rb2 162.6(4) . . . 7_665 ?
O3 Rb1 Mo Rb2 117.37(19) 7_655 . . 7_665 ?
O3 Rb1 Mo Rb2 164.0(2) 4_546 . . 7_665 ?
O3 Rb1 Mo Rb2 -90.0(2) 6_556 . . 7_665 ?
O3 Rb1 Mo Rb2 -45.7(4) . . . 7_665 ?
O1 Rb1 Mo Rb2 15.03(18) 8_565 . . 7_665 ?
O1 Rb1 Mo Rb2 -37.3(3) 3_456 . . 7_665 ?
O2 Rb1 Mo Rb2 66.04(6) 7_655 . . 7_665 ?
O2 Rb1 Mo Rb2 93(2) 3_456 . . 7_665 ?
Mo Rb1 Mo Rb2 -115.31(5) 6_556 . . 7_665 ?
O1 Rb1 Mo Rb1 -60.03(19) 6_556 . . 7_665 ?
O1 Rb1 Mo Rb1 -115.7(4) . . . 7_665 ?
O3 Rb1 Mo Rb1 -160.9(2) 7_655 . . 7_665 ?
O3 Rb1 Mo Rb1 -114.3(2) 4_546 . . 7_665 ?
O3 Rb1 Mo Rb1 -8.33(19) 6_556 . . 7_665 ?
O3 Rb1 Mo Rb1 35.9(4) . . . 7_665 ?
O1 Rb1 Mo Rb1 96.71(19) 8_565 . . 7_665 ?
O1 Rb1 Mo Rb1 44.3(2) 3_456 . . 7_665 ?
O2 Rb1 Mo Rb1 147.72(8) 7_655 . . 7_665 ?
O2 Rb1 Mo Rb1 174(2) 3_456 . . 7_665 ?
Mo Rb1 Mo Rb1 -33.63(5) 6_556 . . 7_665 ?
O1 Rb1 Mo Rb1 14.14(19) 6_556 . . 3_556 ?
O1 Rb1 Mo Rb1 -41.5(4) . . . 3_556 ?
O3 Rb1 Mo Rb1 -86.78(19) 7_655 . . 3_556 ?
O3 Rb1 Mo Rb1 -40.2(2) 4_546 . . 3_556 ?
O3 Rb1 Mo Rb1 65.8(2) 6_556 . . 3_556 ?
O3 Rb1 Mo Rb1 110.1(4) . . . 3_556 ?
O1 Rb1 Mo Rb1 170.88(19) 8_565 . . 3_556 ?
O1 Rb1 Mo Rb1 118.5(3) 3_456 . . 3_556 ?
O2 Rb1 Mo Rb1 -138.11(8) 7_655 . . 3_556 ?
O2 Rb1 Mo Rb1 -112(2) 3_456 . . 3_556 ?
Mo Rb1 Mo Rb1 40.54(5) 6_556 . . 3_556 ?
O1 Rb1 Mo Rb2 90.07(19) 6_556 . . . ?
O1 Rb1 Mo Rb2 34.4(4) . . . . ?
O3 Rb1 Mo Rb2 -10.84(19) 7_655 . . . ?
O3 Rb1 Mo Rb2 35.8(2) 4_546 . . . ?
O3 Rb1 Mo Rb2 141.8(2) 6_556 . . . ?
O3 Rb1 Mo Rb2 -174.0(4) . . . . ?
O1 Rb1 Mo Rb2 -113.19(18) 8_565 . . . ?
O1 Rb1 Mo Rb2 -165.6(3) 3_456 . . . ?
O2 Rb1 Mo Rb2 -62.17(6) 7_655 . . . ?
O2 Rb1 Mo Rb2 -36(2) 3_456 . . . ?
Mo Rb1 Mo Rb2 116.48(5) 6_556 . . . ?
O5 Rb2 Mo O3 60.4(5) . . . . ?
O5 Rb2 Mo O3 -146.0(5) 2_655 . . . ?
O3 Rb2 Mo O3 -100.0(5) 8_665 . . . ?
O3 Rb2 Mo O3 4.8(5) 7_655 . . . ?
O4 Rb2 Mo O3 45.7(5) 7_655 . . . ?
O4 Rb2 Mo O3 -151.9(5) 8_665 . . . ?
O1 Rb2 Mo O3 -48.6(7) . . . . ?
O1 Rb2 Mo O3 -47.9(5) 2_655 . . . ?
O6 Rb2 Mo O3 168.9(5) . . . . ?
O6 Rb2 Mo O3 54.3(7) 2_655 . . . ?
Mo Rb2 Mo O3 -126.2(4) 8_665 . . . ?
Mo Rb2 Mo O3 30.2(5) 7_655 . . . ?
O5 Rb2 Mo O1 109.0(5) . . . . ?
O5 Rb2 Mo O1 -97.4(6) 2_655 . . . ?
O3 Rb2 Mo O1 -51.4(5) 8_665 . . . ?
O3 Rb2 Mo O1 53.4(5) 7_655 . . . ?
O4 Rb2 Mo O1 94.3(6) 7_655 . . . ?
O4 Rb2 Mo O1 -103.3(6) 8_665 . . . ?
O1 Rb2 Mo O1 0.7(8) 2_655 . . . ?
O6 Rb2 Mo O1 -142.5(6) . . . . ?
O6 Rb2 Mo O1 102.9(7) 2_655 . . . ?
Mo Rb2 Mo O1 -77.6(5) 8_665 . . . ?
Mo Rb2 Mo O1 78.8(5) 7_655 . . . ?
O5 Rb2 Mo O2 -174.2(4) . . . . ?
O5 Rb2 Mo O2 -20.6(4) 2_655 . . . ?
O3 Rb2 Mo O2 25.4(4) 8_665 . . . ?
O3 Rb2 Mo O2 130.1(4) 7_655 . . . ?
O4 Rb2 Mo O2 171.1(4) 7_655 . . . ?
O4 Rb2 Mo O2 -26.5(4) 8_665 . . . ?
O1 Rb2 Mo O2 76.8(6) . . . . ?
O1 Rb2 Mo O2 77.5(5) 2_655 . . . ?
O6 Rb2 Mo O2 -65.7(5) . . . . ?
O6 Rb2 Mo O2 179.7(6) 2_655 . . . ?
Mo Rb2 Mo O2 -0.8(4) 8_665 . . . ?
Mo Rb2 Mo O2 155.6(4) 7_655 . . . ?
O5 Rb2 Mo O4 -16.7(3) . . . . ?
O5 Rb2 Mo O4 136.9(4) 2_655 . . . ?
O3 Rb2 Mo O4 -177.1(3) 8_665 . . . ?
O3 Rb2 Mo O4 -72.3(3) 7_655 . . . ?
O4 Rb2 Mo O4 -31.36(18) 7_655 . . . ?
O4 Rb2 Mo O4 131.1(4) 8_665 . . . ?
O1 Rb2 Mo O4 -125.7(6) . . . . ?
O1 Rb2 Mo O4 -125.0(4) 2_655 . . . ?
O6 Rb2 Mo O4 91.8(4) . . . . ?
O6 Rb2 Mo O4 -22.8(6) 2_655 . . . ?
Mo Rb2 Mo O4 156.7(3) 8_665 . . . ?
Mo Rb2 Mo O4 -46.9(3) 7_655 . . . ?
O5 Rb2 Mo O6 -108.5(4) . . . . ?
O5 Rb2 Mo O6 45.1(4) 2_655 . . . ?
O3 Rb2 Mo O6 91.1(4) 8_665 . . . ?
O3 Rb2 Mo O6 -164.2(4) 7_655 . . . ?
O4 Rb2 Mo O6 -123.2(4) 7_655 . . . ?
O4 Rb2 Mo O6 39.2(4) 8_665 . . . ?
O1 Rb2 Mo O6 142.5(6) . . . . ?
O1 Rb2 Mo O6 143.2(4) 2_655 . . . ?
O6 Rb2 Mo O6 -114.6(8) 2_655 . . . ?
Mo Rb2 Mo O6 64.9(3) 8_665 . . . ?
Mo Rb2 Mo O6 -138.7(3) 7_655 . . . ?
O5 Rb2 Mo O5 -70.7(4) . . . 7_665 ?
O5 Rb2 Mo O5 82.9(4) 2_655 . . 7_665 ?
O3 Rb2 Mo O5 128.9(4) 8_665 . . 7_665 ?
O3 Rb2 Mo O5 -126.3(4) 7_655 . . 7_665 ?
O4 Rb2 Mo O5 -85.4(4) 7_655 . . 7_665 ?
O4 Rb2 Mo O5 77.1(4) 8_665 . . 7_665 ?
O1 Rb2 Mo O5 -179.7(6) . . . 7_665 ?
O1 Rb2 Mo O5 -179.0(4) 2_655 . . 7_665 ?
O6 Rb2 Mo O5 37.8(4) . . . 7_665 ?
O6 Rb2 Mo O5 -76.8(6) 2_655 . . 7_665 ?
Mo Rb2 Mo O5 102.7(3) 8_665 . . 7_665 ?
Mo Rb2 Mo O5 -100.9(3) 7_655 . . 7_665 ?
O5 Rb2 Mo Rb2 -4.6(2) . . . 7_665 ?
O5 Rb2 Mo Rb2 148.9(2) 2_655 . . 7_665 ?
O3 Rb2 Mo Rb2 -165.06(18) 8_665 . . 7_665 ?
O3 Rb2 Mo Rb2 -60.3(2) 7_655 . . 7_665 ?
O4 Rb2 Mo Rb2 -19.3(2) 7_655 . . 7_665 ?
O4 Rb2 Mo Rb2 143.1(2) 8_665 . . 7_665 ?
O1 Rb2 Mo Rb2 -113.7(5) . . . 7_665 ?
O1 Rb2 Mo Rb2 -113.0(3) 2_655 . . 7_665 ?
O6 Rb2 Mo Rb2 103.9(3) . . . 7_665 ?
O6 Rb2 Mo Rb2 -10.8(6) 2_655 . . 7_665 ?
Mo Rb2 Mo Rb2 168.76(4) 8_665 . . 7_665 ?
Mo Rb2 Mo Rb2 -34.83(12) 7_655 . . 7_665 ?
O5 Rb2 Mo Rb1 67.0(2) . . . . ?
O5 Rb2 Mo Rb1 -139.5(2) 2_655 . . . ?
O3 Rb2 Mo Rb1 -93.45(19) 8_665 . . . ?
O3 Rb2 Mo Rb1 11.31(19) 7_655 . . . ?
O4 Rb2 Mo Rb1 52.3(2) 7_655 . . . ?
O4 Rb2 Mo Rb1 -145.3(2) 8_665 . . . ?
O1 Rb2 Mo Rb1 -42.1(5) . . . . ?
O1 Rb2 Mo Rb1 -41.3(3) 2_655 . . . ?
O6 Rb2 Mo Rb1 175.5(3) . . . . ?
O6 Rb2 Mo Rb1 60.9(5) 2_655 . . . ?
Mo Rb2 Mo Rb1 -119.63(6) 8_665 . . . ?
Mo Rb2 Mo Rb1 36.78(5) 7_655 . . . ?
O5 Rb2 Mo Rb1 132.3(2) . . . 7_665 ?
O5 Rb2 Mo Rb1 -74.2(2) 2_655 . . 7_665 ?
O3 Rb2 Mo Rb1 -28.2(2) 8_665 . . 7_665 ?
O3 Rb2 Mo Rb1 76.6(2) 7_655 . . 7_665 ?
O4 Rb2 Mo Rb1 117.6(2) 7_655 . . 7_665 ?
O4 Rb2 Mo Rb1 -80.0(2) 8_665 . . 7_665 ?
O1 Rb2 Mo Rb1 23.2(5) . . . 7_665 ?
O1 Rb2 Mo Rb1 23.9(3) 2_655 . . 7_665 ?
O6 Rb2 Mo Rb1 -119.2(3) . . . 7_665 ?
O6 Rb2 Mo Rb1 126.1(5) 2_655 . . 7_665 ?
Mo Rb2 Mo Rb1 -54.34(11) 8_665 . . 7_665 ?
Mo Rb2 Mo Rb1 102.07(8) 7_655 . . 7_665 ?
O5 Rb2 Mo Rb1 151.1(2) . . . 3_556 ?
O5 Rb2 Mo Rb1 -55.3(2) 2_655 . . 3_556 ?
O3 Rb2 Mo Rb1 -9.33(19) 8_665 . . 3_556 ?
O3 Rb2 Mo Rb1 95.44(19) 7_655 . . 3_556 ?
O4 Rb2 Mo Rb1 136.4(2) 7_655 . . 3_556 ?
O4 Rb2 Mo Rb1 -61.2(2) 8_665 . . 3_556 ?
O1 Rb2 Mo Rb1 42.1(5) . . . 3_556 ?
O1 Rb2 Mo Rb1 42.8(3) 2_655 . . 3_556 ?
O6 Rb2 Mo Rb1 -100.4(3) . . . 3_556 ?
O6 Rb2 Mo Rb1 145.0(5) 2_655 . . 3_556 ?
Mo Rb2 Mo Rb1 -35.51(5) 8_665 . . 3_556 ?
Mo Rb2 Mo Rb1 120.90(6) 7_655 . . 3_556 ?
O5 Rb2 P1 O5 133.4(7) 2_655 . . . ?
O3 Rb2 P1 O5 -131.4(6) 8_665 . . . ?
O3 Rb2 P1 O5 -46.4(6) 7_655 . . . ?
O4 Rb2 P1 O5 11.9(6) 7_655 . . . ?
O4 Rb2 P1 O5 175.4(6) 8_665 . . . ?
O1 Rb2 P1 O5 -121.7(6) . . . . ?
O1 Rb2 P1 O5 -22.7(6) 2_655 . . . ?
O6 Rb2 P1 O5 -179.1(6) . . . . ?
O6 Rb2 P1 O5 31.3(6) 2_655 . . . ?
Mo Rb2 P1 O5 -170.0(6) 8_665 . . . ?
Mo Rb2 P1 O5 -20.3(6) 7_655 . . . ?
O5 Rb2 P1 O6 39.5(9) . . . 8_565 ?
O5 Rb2 P1 O6 172.8(8) 2_655 . . 8_565 ?
O3 Rb2 P1 O6 -92.0(8) 8_665 . . 8_565 ?
O3 Rb2 P1 O6 -6.9(7) 7_655 . . 8_565 ?
O4 Rb2 P1 O6 51.4(7) 7_655 . . 8_565 ?
O4 Rb2 P1 O6 -145.2(7) 8_665 . . 8_565 ?
O1 Rb2 P1 O6 -82.3(7) . . . 8_565 ?
O1 Rb2 P1 O6 16.7(8) 2_655 . . 8_565 ?
O6 Rb2 P1 O6 -139.6(8) . . . 8_565 ?
O6 Rb2 P1 O6 70.8(7) 2_655 . . 8_565 ?
Mo Rb2 P1 O6 -130.5(7) 8_665 . . 8_565 ?
Mo Rb2 P1 O6 19.1(7) 7_655 . . 8_565 ?
O5 Rb2 P1 O4 148.4(7) . . . . ?
O5 Rb2 P1 O4 -78.3(5) 2_655 . . . ?
O3 Rb2 P1 O4 17.0(5) 8_665 . . . ?
O3 Rb2 P1 O4 102.0(4) 7_655 . . . ?
O4 Rb2 P1 O4 160.3(5) 7_655 . . . ?
O4 Rb2 P1 O4 -36.3(2) 8_665 . . . ?
O1 Rb2 P1 O4 26.6(4) . . . . ?
O1 Rb2 P1 O4 125.6(5) 2_655 . . . ?
O6 Rb2 P1 O4 -30.7(4) . . . . ?
O6 Rb2 P1 O4 179.7(4) 2_655 . . . ?
Mo Rb2 P1 O4 -21.6(4) 8_665 . . . ?
Mo Rb2 P1 O4 128.0(4) 7_655 . . . ?
O5 Rb2 P1 C1 -104.7(8) . . . . ?
O5 Rb2 P1 C1 28.7(6) 2_655 . . . ?
O3 Rb2 P1 C1 123.9(5) 8_665 . . . ?
O3 Rb2 P1 C1 -151.0(5) 7_655 . . . ?
O4 Rb2 P1 C1 -92.8(5) 7_655 . . . ?
O4 Rb2 P1 C1 70.7(5) 8_665 . . . ?
O1 Rb2 P1 C1 133.6(5) . . . . ?
O1 Rb2 P1 C1 -127.4(5) 2_655 . . . ?
O6 Rb2 P1 C1 76.2(5) . . . . ?
O6 Rb2 P1 C1 -73.3(5) 2_655 . . . ?
Mo Rb2 P1 C1 85.3(5) 8_665 . . . ?
Mo Rb2 P1 C1 -125.0(5) 7_655 . . . ?
O5 Rb2 P1 Rb2 134.8(6) . . . 7_665 ?
O5 Rb2 P1 Rb2 -91.8(4) 2_655 . . 7_665 ?
O3 Rb2 P1 Rb2 3.4(3) 8_665 . . 7_665 ?
O3 Rb2 P1 Rb2 88.4(2) 7_655 . . 7_665 ?
O4 Rb2 P1 Rb2 146.7(2) 7_655 . . 7_665 ?
O4 Rb2 P1 Rb2 -49.8(2) 8_665 . . 7_665 ?
O1 Rb2 P1 Rb2 13.1(2) . . . 7_665 ?
O1 Rb2 P1 Rb2 112.1(3) 2_655 . . 7_665 ?
O6 Rb2 P1 Rb2 -44.3(2) . . . 7_665 ?
O6 Rb2 P1 Rb2 166.14(18) 2_655 . . 7_665 ?
Mo Rb2 P1 Rb2 -35.2(2) 8_665 . . 7_665 ?
Mo Rb2 P1 Rb2 114.50(13) 7_655 . . 7_665 ?
O3 Mo O1 Rb1 22.8(5) . . . . ?
O2 Mo O1 Rb1 122.5(4) . . . . ?
O4 Mo O1 Rb1 -71.3(4) . . . . ?
O6 Mo O1 Rb1 -152.3(4) . . . . ?
O5 Mo O1 Rb1 -121(3) 7_665 . . . ?
Rb2 Mo O1 Rb1 -22.8(6) 7_665 . . . ?
Rb1 Mo O1 Rb1 70.3(3) 7_665 . . . ?
Rb1 Mo O1 Rb1 117.8(5) 3_556 . . . ?
Rb2 Mo O1 Rb1 -122.8(6) . . . . ?
O3 Mo O1 Rb2 145.6(5) . . . . ?
O2 Mo O1 Rb2 -114.7(5) . . . . ?
O4 Mo O1 Rb2 51.4(5) . . . . ?
O6 Mo O1 Rb2 -29.5(4) . . . . ?
O5 Mo O1 Rb2 1(3) 7_665 . . . ?
Rb2 Mo O1 Rb2 99.9(4) 7_665 . . . ?
Rb1 Mo O1 Rb2 122.8(6) . . . . ?
Rb1 Mo O1 Rb2 -166.9(3) 7_665 . . . ?
Rb1 Mo O1 Rb2 -119.4(6) 3_556 . . . ?
O3 Mo O1 Rb1 -95.0(5) . . . 3_556 ?
O2 Mo O1 Rb1 4.7(5) . . . 3_556 ?
O4 Mo O1 Rb1 170.8(4) . . . 3_556 ?
O6 Mo O1 Rb1 89.9(4) . . . 3_556 ?
O5 Mo O1 Rb1 121(3) 7_665 . . 3_556 ?
Rb2 Mo O1 Rb1 -140.7(2) 7_665 . . 3_556 ?
Rb1 Mo O1 Rb1 -117.8(5) . . . 3_556 ?
Rb1 Mo O1 Rb1 -47.5(4) 7_665 . . 3_556 ?
Rb2 Mo O1 Rb1 119.4(6) . . . 3_556 ?
O1 Rb1 O1 Mo -118.7(3) 6_556 . . . ?
O3 Rb1 O1 Mo 129.7(5) 7_655 . . . ?
O3 Rb1 O1 Mo -178.9(4) 4_546 . . . ?
O3 Rb1 O1 Mo -69.2(4) 6_556 . . . ?
O3 Rb1 O1 Mo -15.8(3) . . . . ?
O1 Rb1 O1 Mo 33.5(4) 8_565 . . . ?
O1 Rb1 O1 Mo -35.6(7) 3_456 . . . ?
O2 Rb1 O1 Mo 86.8(4) 7_655 . . . ?
O2 Rb1 O1 Mo 174.2(4) 3_456 . . . ?
Mo Rb1 O1 Mo -95.5(4) 6_556 . . . ?
O1 Rb1 O1 Rb2 115.4(3) 6_556 . . . ?
O3 Rb1 O1 Rb2 3.8(3) 7_655 . . . ?
O3 Rb1 O1 Rb2 55.3(4) 4_546 . . . ?
O3 Rb1 O1 Rb2 165.0(3) 6_556 . . . ?
O3 Rb1 O1 Rb2 -141.6(5) . . . . ?
O1 Rb1 O1 Rb2 -92.4(2) 8_565 . . . ?
O1 Rb1 O1 Rb2 -161.5(4) 3_456 . . . ?
O2 Rb1 O1 Rb2 -39.0(3) 7_655 . . . ?
O2 Rb1 O1 Rb2 48.3(7) 3_456 . . . ?
Mo Rb1 O1 Rb2 138.6(3) 6_556 . . . ?
Mo Rb1 O1 Rb2 -125.8(6) . . . . ?
O1 Rb1 O1 Rb1 -3.7(4) 6_556 . . 3_556 ?
O3 Rb1 O1 Rb1 -115.3(4) 7_655 . . 3_556 ?
O3 Rb1 O1 Rb1 -63.8(4) 4_546 . . 3_556 ?
O3 Rb1 O1 Rb1 45.9(3) 6_556 . . 3_556 ?
O3 Rb1 O1 Rb1 99.3(4) . . . 3_556 ?
O1 Rb1 O1 Rb1 148.5(4) 8_565 . . 3_556 ?
O1 Rb1 O1 Rb1 79.4(6) 3_456 . . 3_556 ?
O2 Rb1 O1 Rb1 -158.2(3) 7_655 . . 3_556 ?
O2 Rb1 O1 Rb1 -70.8(7) 3_456 . . 3_556 ?
Mo Rb1 O1 Rb1 19.5(3) 6_556 . . 3_556 ?
Mo Rb1 O1 Rb1 115.0(6) . . . 3_556 ?
O5 Rb2 O1 Mo -63.7(5) . . . . ?
O5 Rb2 O1 Mo 95.0(5) 2_655 . . . ?
O3 Rb2 O1 Mo 125.5(5) 8_665 . . . ?
O3 Rb2 O1 Mo -121.2(6) 7_655 . . . ?
O4 Rb2 O1 Mo -96.4(5) 7_655 . . . ?
O4 Rb2 O1 Mo 69.3(5) 8_665 . . . ?
O1 Rb2 O1 Mo -179.5(6) 2_655 . . . ?
O6 Rb2 O1 Mo 24.4(4) . . . . ?
O6 Rb2 O1 Mo -132.3(5) 2_655 . . . ?
Mo Rb2 O1 Mo 101.0(5) 8_665 . . . ?
Mo Rb2 O1 Mo -99.2(5) 7_655 . . . ?
O5 Rb2 O1 Rb1 53.6(3) . . . . ?
O5 Rb2 O1 Rb1 -147.7(3) 2_655 . . . ?
O3 Rb2 O1 Rb1 -117.2(4) 8_665 . . . ?
O3 Rb2 O1 Rb1 -3.9(3) 7_655 . . . ?
O4 Rb2 O1 Rb1 21.0(4) 7_655 . . . ?
O4 Rb2 O1 Rb1 -173.3(4) 8_665 . . . ?
O1 Rb2 O1 Rb1 -62.1(2) 2_655 . . . ?
O6 Rb2 O1 Rb1 141.7(5) . . . . ?
O6 Rb2 O1 Rb1 -14.9(8) 2_655 . . . ?
Mo Rb2 O1 Rb1 -141.6(3) 8_665 . . . ?
Mo Rb2 O1 Rb1 18.1(3) 7_655 . . . ?
O5 Rb2 O1 Rb1 175.9(3) . . . 3_556 ?
O5 Rb2 O1 Rb1 -25.4(4) 2_655 . . 3_556 ?
O3 Rb2 O1 Rb1 5.2(3) 8_665 . . 3_556 ?
O3 Rb2 O1 Rb1 118.4(3) 7_655 . . 3_556 ?
O4 Rb2 O1 Rb1 143.3(3) 7_655 . . 3_556 ?
O4 Rb2 O1 Rb1 -51.0(3) 8_665 . . 3_556 ?
O1 Rb2 O1 Rb1 60.2(2) 2_655 . . 3_556 ?
O6 Rb2 O1 Rb1 -95.9(4) . . . 3_556 ?
O6 Rb2 O1 Rb1 107.4(6) 2_655 . . 3_556 ?
Mo Rb2 O1 Rb1 -19.3(2) 8_665 . . 3_556 ?
Mo Rb2 O1 Rb1 140.5(3) 7_655 . . 3_556 ?
O3 Mo O2 Mo -133.0(3) . . . 2_665 ?
O1 Mo O2 Mo 125.1(3) . . . 2_665 ?
O4 Mo O2 Mo -15.0(8) . . . 2_665 ?
O6 Mo O2 Mo 36.9(2) . . . 2_665 ?
O5 Mo O2 Mo -46.6(3) 7_665 . . 2_665 ?
Rb2 Mo O2 Mo -85.4(2) 7_665 . . 2_665 ?
Rb1 Mo O2 Mo 175.14(7) . . . 2_665 ?
Rb1 Mo O2 Mo -129.7(2) 7_665 . . 2_665 ?
Rb1 Mo O2 Mo 129.5(2) 3_556 . . 2_665 ?
Rb2 Mo O2 Mo 84.55(16) . . . 2_665 ?
O3 Mo O2 Rb1 -3.3(4) . . . 7_665 ?
O1 Mo O2 Rb1 -105.2(4) . . . 7_665 ?
O4 Mo O2 Rb1 114.7(9) . . . 7_665 ?
O6 Mo O2 Rb1 166.6(3) . . . 7_665 ?
O5 Mo O2 Rb1 83.1(3) 7_665 . . 7_665 ?
Rb2 Mo O2 Rb1 44.3(4) 7_665 . . 7_665 ?
Rb1 Mo O2 Rb1 -55.2(2) . . . 7_665 ?
Rb1 Mo O2 Rb1 -100.8(4) 3_556 . . 7_665 ?
Rb2 Mo O2 Rb1 -145.75(9) . . . 7_665 ?
O3 Mo O2 Rb1 97.5(4) . . . 3_556 ?
O1 Mo O2 Rb1 -4.5(4) . . . 3_556 ?
O4 Mo O2 Rb1 -144.5(8) . . . 3_556 ?
O6 Mo O2 Rb1 -92.6(3) . . . 3_556 ?
O5 Mo O2 Rb1 -176.2(3) 7_665 . . 3_556 ?
Rb2 Mo O2 Rb1 145.02(7) 7_665 . . 3_556 ?
Rb1 Mo O2 Rb1 45.6(3) . . . 3_556 ?
Rb1 Mo O2 Rb1 100.8(4) 7_665 . . 3_556 ?
Rb2 Mo O2 Rb1 -45.0(4) . . . 3_556 ?
O1 Mo O3 Rb2 -134.8(4) . . . 7_665 ?
O2 Mo O3 Rb2 124.9(4) . . . 7_665 ?
O4 Mo O3 Rb2 -36.1(4) . . . 7_665 ?
O6 Mo O3 Rb2 17(3) . . . 7_665 ?
O5 Mo O3 Rb2 39.8(4) 7_665 . . 7_665 ?
Rb1 Mo O3 Rb2 -112.6(5) . . . 7_665 ?
Rb1 Mo O3 Rb2 121.3(5) 7_665 . . 7_665 ?
Rb1 Mo O3 Rb2 176.5(2) 3_556 . . 7_665 ?
Rb2 Mo O3 Rb2 -104.5(4) . . . 7_665 ?
O1 Mo O3 Rb1 103.9(5) . . . 7_665 ?
O2 Mo O3 Rb1 3.6(5) . . . 7_665 ?
O4 Mo O3 Rb1 -157.4(4) . . . 7_665 ?
O6 Mo O3 Rb1 -104(2) . . . 7_665 ?
O5 Mo O3 Rb1 -81.5(4) 7_665 . . 7_665 ?
Rb2 Mo O3 Rb1 -121.3(5) 7_665 . . 7_665 ?
Rb1 Mo O3 Rb1 126.1(5) . . . 7_665 ?
Rb1 Mo O3 Rb1 55.2(4) 3_556 . . 7_665 ?
Rb2 Mo O3 Rb1 134.2(3) . . . 7_665 ?
O1 Mo O3 Rb1 -22.2(5) . . . . ?
O2 Mo O3 Rb1 -122.6(4) . . . . ?
O4 Mo O3 Rb1 76.5(4) . . . . ?
O6 Mo O3 Rb1 130(2) . . . . ?
O5 Mo O3 Rb1 152.4(4) 7_665 . . . ?
Rb2 Mo O3 Rb1 112.6(5) 7_665 . . . ?
Rb1 Mo O3 Rb1 -126.1(5) 7_665 . . . ?
Rb1 Mo O3 Rb1 -71.0(3) 3_556 . . . ?
Rb2 Mo O3 Rb1 8.0(5) . . . . ?
O1 Rb1 O3 Mo 81.7(4) 6_556 . . . ?
O1 Rb1 O3 Mo 15.8(3) . . . . ?
O3 Rb1 O3 Mo -17.9(4) 7_655 . . . ?
O3 Rb1 O3 Mo 48.0(6) 4_546 . . . ?
O3 Rb1 O3 Mo 128.0(3) 6_556 . . . ?
O1 Rb1 O3 Mo -113.6(4) 8_565 . . . ?
O1 Rb1 O3 Mo -173.3(4) 3_456 . . . ?
O2 Rb1 O3 Mo -72.9(4) 7_655 . . . ?
O2 Rb1 O3 Mo -175.4(4) 3_456 . . . ?
Mo Rb1 O3 Mo 106.9(4) 6_556 . . . ?
O1 Rb1 O3 Rb2 -169.9(3) 6_556 . . 7_665 ?
O1 Rb1 O3 Rb2 124.1(4) . . . 7_665 ?
O3 Rb1 O3 Rb2 90.45(17) 7_655 . . 7_665 ?
O3 Rb1 O3 Rb2 156.4(3) 4_546 . . 7_665 ?
O3 Rb1 O3 Rb2 -123.6(2) 6_556 . . 7_665 ?
O1 Rb1 O3 Rb2 -5.3(3) 8_565 . . 7_665 ?
O1 Rb1 O3 Rb2 -65.0(3) 3_456 . . 7_665 ?
O2 Rb1 O3 Rb2 35.4(3) 7_655 . . 7_665 ?
O2 Rb1 O3 Rb2 -67.0(7) 3_456 . . 7_665 ?
Mo Rb1 O3 Rb2 -144.7(3) 6_556 . . 7_665 ?
Mo Rb1 O3 Rb2 108.4(5) . . . 7_665 ?
O1 Rb1 O3 Rb1 -37.7(4) 6_556 . . 7_665 ?
O1 Rb1 O3 Rb1 -103.6(5) . . . 7_665 ?
O3 Rb1 O3 Rb1 -137.3(5) 7_655 . . 7_665 ?
O3 Rb1 O3 Rb1 -71.3(6) 4_546 . . 7_665 ?
O3 Rb1 O3 Rb1 8.6(4) 6_556 . . 7_665 ?
O1 Rb1 O3 Rb1 127.0(4) 8_565 . . 7_665 ?
O1 Rb1 O3 Rb1 67.3(4) 3_456 . . 7_665 ?
O2 Rb1 O3 Rb1 167.7(3) 7_655 . . 7_665 ?
O2 Rb1 O3 Rb1 65.3(8) 3_456 . . 7_665 ?
Mo Rb1 O3 Rb1 -12.4(3) 6_556 . . 7_665 ?
Mo Rb1 O3 Rb1 -119.4(6) . . . 7_665 ?
O5 P1 O4 Mo -2.0(17) . . . . ?
O6 P1 O4 Mo 124.9(14) 8_565 . . . ?
C1 P1 O4 Mo -122.0(14) . . . . ?
Rb2 P1 O4 Mo 143.7(17) 7_665 . . . ?
Rb2 P1 O4 Mo -22.4(14) . . . . ?
O5 P1 O4 Rb2 -145.7(5) . . . 7_665 ?
O6 P1 O4 Rb2 -18.8(6) 8_565 . . 7_665 ?
C1 P1 O4 Rb2 94.3(6) . . . 7_665 ?
Rb2 P1 O4 Rb2 -166.1(4) . . . 7_665 ?
O3 Mo O4 P1 -111.4(15) . . . . ?
O1 Mo O4 P1 -10.5(16) . . . . ?
O2 Mo O4 P1 129.7(12) . . . . ?
O6 Mo O4 P1 77.1(15) . . . . ?
O5 Mo O4 P1 162.3(16) 7_665 . . . ?
Rb2 Mo O4 P1 -145.5(16) 7_665 . . . ?
Rb1 Mo O4 P1 -59.1(15) . . . . ?
Rb1 Mo O4 P1 -134.4(13) 7_665 . . . ?
Rb1 Mo O4 P1 1.4(19) 3_556 . . . ?
Rb2 Mo O4 P1 22.3(14) . . . . ?
O3 Mo O4 Rb2 34.1(4) . . . 7_665 ?
O1 Mo O4 Rb2 135.0(4) . . . 7_665 ?
O2 Mo O4 Rb2 -84.8(8) . . . 7_665 ?
O6 Mo O4 Rb2 -137.4(3) . . . 7_665 ?
O5 Mo O4 Rb2 -52.2(3) 7_665 . . 7_665 ?
Rb1 Mo O4 Rb2 86.3(2) . . . 7_665 ?
Rb1 Mo O4 Rb2 11.1(5) 7_665 . . 7_665 ?
Rb1 Mo O4 Rb2 146.9(3) 3_556 . . 7_665 ?
Rb2 Mo O4 Rb2 167.8(3) . . . 7_665 ?
O6 P1 O5 Mo -19.7(10) 8_565 . . 7_655 ?
O4 P1 O5 Mo 104.5(8) . . . 7_655 ?
C1 P1 O5 Mo -135.6(8) . . . 7_655 ?
Rb2 P1 O5 Mo 54.2(12) 7_665 . . 7_655 ?
Rb2 P1 O5 Mo 138.3(11) . . . 7_655 ?
O6 P1 O5 Rb2 -157.9(5) 8_565 . . . ?
O4 P1 O5 Rb2 -33.8(7) . . . . ?
C1 P1 O5 Rb2 86.1(7) . . . . ?
Rb2 P1 O5 Rb2 -84.1(8) 7_665 . . . ?
O5 Rb2 O5 P1 -76.7(5) 2_655 . . . ?
O3 Rb2 O5 P1 68.9(8) 8_665 . . . ?
O3 Rb2 O5 P1 125.6(7) 7_655 . . . ?
O4 Rb2 O5 P1 -165.8(7) 7_655 . . . ?
O4 Rb2 O5 P1 -5.4(7) 8_665 . . . ?
O1 Rb2 O5 P1 52.6(6) . . . . ?
O1 Rb2 O5 P1 162.2(5) 2_655 . . . ?
O6 Rb2 O5 P1 0.8(5) . . . . ?
O6 Rb2 O5 P1 -150.8(6) 2_655 . . . ?
Mo Rb2 O5 P1 16.0(9) 8_665 . . . ?
Mo Rb2 O5 P1 151.8(8) 7_655 . . . ?
O5 Rb2 O5 Mo 131.5(3) 2_655 . . 7_655 ?
O3 Rb2 O5 Mo -82.9(5) 8_665 . . 7_655 ?
O3 Rb2 O5 Mo -26.3(3) 7_655 . . 7_655 ?
O4 Rb2 O5 Mo 42.4(3) 7_655 . . 7_655 ?
O4 Rb2 O5 Mo -157.2(3) 8_665 . . 7_655 ?
O1 Rb2 O5 Mo -99.3(3) . . . 7_655 ?
O1 Rb2 O5 Mo 10.4(4) 2_655 . . 7_655 ?
O6 Rb2 O5 Mo -151.1(3) . . . 7_655 ?
O6 Rb2 O5 Mo 57.3(3) 2_655 . . 7_655 ?
Mo Rb2 O5 Mo -135.9(3) 8_665 . . 7_655 ?
O3 Mo O6 P1 129(2) . . . 8_665 ?
O1 Mo O6 P1 -78.3(8) . . . 8_665 ?
O2 Mo O6 P1 20.5(8) . . . 8_665 ?
O4 Mo O6 P1 -176.6(8) . . . 8_665 ?
O5 Mo O6 P1 106.5(8) 7_665 . . 8_665 ?
Rb2 Mo O6 P1 144.4(7) 7_665 . . 8_665 ?
Rb1 Mo O6 P1 -108.1(7) . . . 8_665 ?
Rb1 Mo O6 P1 35.4(10) 7_665 . . 8_665 ?
Rb1 Mo O6 P1 -30.4(8) 3_556 . . 8_665 ?
Rb2 Mo O6 P1 -102.0(8) . . . 8_665 ?
O3 Mo O6 Rb2 -129(2) . . . . ?
O1 Mo O6 Rb2 23.7(4) . . . . ?
O2 Mo O6 Rb2 122.5(3) . . . . ?
O4 Mo O6 Rb2 -74.6(3) . . . . ?
O5 Mo O6 Rb2 -151.5(3) 7_665 . . . ?
Rb2 Mo O6 Rb2 -113.64(18) 7_665 . . . ?
Rb1 Mo O6 Rb2 -6.1(4) . . . . ?
Rb1 Mo O6 Rb2 137.37(18) 7_665 . . . ?
Rb1 Mo O6 Rb2 71.59(18) 3_556 . . . ?
O5 Rb2 O6 P1 -161.9(4) . . . 8_665 ?
O5 Rb2 O6 P1 -5.5(4) 2_655 . . 8_665 ?
O3 Rb2 O6 P1 48.6(4) 8_665 . . 8_665 ?
O3 Rb2 O6 P1 152.6(4) 7_655 . . 8_665 ?
O4 Rb2 O6 P1 -148.3(4) 7_655 . . 8_665 ?
O4 Rb2 O6 P1 10.9(3) 8_665 . . 8_665 ?
O1 Rb2 O6 P1 118.9(5) . . . 8_665 ?
O1 Rb2 O6 P1 58.8(8) 2_655 . . 8_665 ?
O6 Rb2 O6 P1 -81.7(4) 2_655 . . 8_665 ?
Mo Rb2 O6 P1 24.9(3) 8_665 . . 8_665 ?
Mo Rb2 O6 P1 -179.4(3) 7_655 . . 8_665 ?
O5 Rb2 O6 Mo 62.1(3) . . . . ?
O5 Rb2 O6 Mo -141.5(3) 2_655 . . . ?
O3 Rb2 O6 Mo -87.4(3) 8_665 . . . ?
O3 Rb2 O6 Mo 16.6(4) 7_655 . . . ?
O4 Rb2 O6 Mo 75.7(4) 7_655 . . . ?
O4 Rb2 O6 Mo -125.1(4) 8_665 . . . ?
O1 Rb2 O6 Mo -17.1(3) . . . . ?
O1 Rb2 O6 Mo -77.2(7) 2_655 . . . ?
O6 Rb2 O6 Mo 142.3(3) 2_655 . . . ?
Mo Rb2 O6 Mo -111.1(3) 8_665 . . . ?
Mo Rb2 O6 Mo 44.6(3) 7_655 . . . ?
O5 P1 C1 C2A -149.8(18) . . . . ?
O6 P1 C1 C2A 88.2(19) 8_565 . . . ?
O4 P1 C1 C2A -27.8(19) . . . . ?
Rb2 P1 C1 C2A 24.5(19) 7_665 . . . ?
Rb2 P1 C1 C2A -110.9(18) . . . . ?
O5 P1 C1 C2B -59(3) . . . . ?
O6 P1 C1 C2B 179(3) 8_565 . . . ?
O4 P1 C1 C2B 63(3) . . . . ?
Rb2 P1 C1 C2B 115(3) 7_665 . . . ?
Rb2 P1 C1 C2B -20(3) . . . . ?
O5 P1 C1 C2C -76(5) . . . . ?
O6 P1 C1 C2C 163(5) 8_565 . . . ?
O4 P1 C1 C2C 46(5) . . . . ?
Rb2 P1 C1 C2C 99(5) 7_665 . . . ?
Rb2 P1 C1 C2C -37(5) . . . . ?
O5 P1 C1 C3B 128(3) . . . . ?
O6 P1 C1 C3B 6(3) 8_565 . . . ?
O4 P1 C1 C3B -110(3) . . . . ?
Rb2 P1 C1 C3B -58(3) 7_665 . . . ?
Rb2 P1 C1 C3B 167(3) . . . . ?
O5 P1 C1 C3C 102(3) . . . . ?
O6 P1 C1 C3C -20(4) 8_565 . . . ?
O4 P1 C1 C3C -136(3) . . . . ?
Rb2 P1 C1 C3C -84(3) 7_665 . . . ?
Rb2 P1 C1 C3C 141(3) . . . . ?
O5 P1 C1 C3A 21.0(18) . . . . ?
O6 P1 C1 C3A -101.0(17) 8_565 . . . ?
O4 P1 C1 C3A 143.0(17) . . . . ?
Rb2 P1 C1 C3A -164.7(16) 7_665 . . . ?
Rb2 P1 C1 C3A 59.9(17) . . . . ?
C2B C1 C2A C2A 67(3) . . . 6 ?
C2C C1 C2A C2A 67(5) . . . 6 ?
C3B C1 C2A C2A -66(3) . . . 6 ?
C3C C1 C2A C2A -55(3) . . . 6 ?
C3A C1 C2A C2A 15(2) . . . 6 ?
P1 C1 C2A C2A -173.9(6) . . . 6 ?
C2A C1 C3A C3A -15(2) . . . 6 ?
C2B C1 C3A C3A -69(3) . . . 6 ?
C2C C1 C3A C3A -58(4) . . . 6 ?
C3B C1 C3A C3A 52(3) . . . 6 ?
C3C C1 C3A C3A 67(4) . . . 6 ?
P1 C1 C3A C3A 173.3(5) . . . 6 ?
C2A C1 C2B C2B -63.5(18) . . . 6 ?
C2C C1 C2B C2B -63(27) . . . 6 ?
C3B C1 C2B C2B -12(4) . . . 6 ?
C3C C1 C2B C2B 16(5) . . . 6 ?
C3A C1 C2B C2B 66(2) . . . 6 ?
P1 C1 C2B C2B 175.3(7) . . . 6 ?
C2A C1 C3B C3B 65(2) . . . 6 ?
C2B C1 C3B C3B 13(4) . . . 6 ?
C2C C1 C3B C3B 24(5) . . . 6 ?
C3C C1 C3B C3B -88(12) . . . 6 ?
C3A C1 C3B C3B -52(2) . . . 6 ?
P1 C1 C3B C3B -174.5(5) . . . 6 ?
C2A C1 C2C C2C -72(3) . . . 6 ?
C2B C1 C2C C2C 109(28) . . . 6 ?
C3B C1 C2C C2C -25(4) . . . 6 ?
C3C C1 C2C C2C 0(5) . . . 6 ?
C3A C1 C2C C2C 61(3) . . . 6 ?
P1 C1 C2C C2C 177.0(9) . . . 6 ?
C2A C1 C3C C3C 53(2) . . . 6 ?
C2B C1 C3C C3C -16(4) . . . 6 ?
C2C C1 C3C C3C 0(5) . . . 6 ?
C3B C1 C3C C3C 78(11) . . . 6 ?
C3A C1 C3C C3C -64(2) . . . 6 ?
P1 C1 C3C C3C -177.5(6) . . . 6 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.98
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.657
_refine_diff_density_min         -2.119
_refine_diff_density_rms         0.329
