# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1481684'
_audit_update_record             
;
2016-05-24 deposited with the CCDC.
2016-10-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cs O15 P5 Pb2'
_chemical_formula_weight         942.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'Pn   '

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

_cell_length_a                   8.5470(16)
_cell_length_b                   7.1652(13)
_cell_length_c                   10.8277(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.898(11)
_cell_angle_gamma                90.00
_cell_volume                     663.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2630
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      26.77

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.029
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             828
_exptl_absorpt_coefficient_mu    28.753
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5669
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   face-indexed

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6769
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.84
_diffrn_reflns_theta_max         27.55
_reflns_number_total             2451
_reflns_number_gt                2282
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0898P)²+11.0842P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0026(5)
_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   0.00
_refine_ls_number_reflns         2451
_refine_ls_number_parameters     209
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1424
_refine_ls_wR_factor_gt          0.1382
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.071
_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
Cs1 Cs 0.9460(3) 0.8549(3) -0.0260(3) 0.0516(6) Uani 1 1 d . . .
Pb1 Pb 0.63015(9) 0.64158(11) 0.25750(7) 0.0202(3) Uani 1 1 d . . .
Pb2 Pb 1.11719(9) 0.66920(12) 0.34320(8) 0.0218(3) Uani 1 1 d . . .
P1 P 1.3215(7) 0.9599(8) 0.1709(5) 0.0156(11) Uani 1 1 d . . .
P2 P 0.9473(7) 0.3938(8) 0.0784(6) 0.0170(12) Uani 1 1 d . . .
P3 P 0.5312(7) 0.8626(8) -0.0329(6) 0.0149(12) Uani 1 1 d . . .
P4 P 0.3123(9) 0.8549(9) -0.2373(7) 0.0208(15) Uani 1 1 d . . .
P5 P 0.7979(7) 0.6406(7) 0.5967(6) 0.0155(12) Uani 1 1 d . . .
O1 O 0.433(2) 0.884(2) 0.2636(15) 0.017(3) Uani 1 1 d . . .
O2 O 0.924(2) 0.547(2) 0.1658(15) 0.023(4) Uani 1 1 d U . .
O3 O 0.824(3) 0.477(3) 0.679(2) 0.047(6) Uani 1 1 d . . .
O4 O 1.1257(18) 0.968(2) 0.4484(16) 0.023(4) Uani 1 1 d . . .
O5 O 0.6124(18) 0.705(2) 0.0309(15) 0.019(3) Uani 1 1 d . . .
O6 O 0.379(2) 0.897(3) 0.0338(16) 0.023(4) Uani 1 1 d U . .
O7 O 0.3012(19) 1.060(2) -0.2380(17) 0.025(4) Uani 1 1 d . . .
O8 O 0.1788(19) 0.732(3) -0.1981(19) 0.032(4) Uani 1 1 d . . .
O9 O 1.155(2) 0.902(3) 0.1781(17) 0.027(4) Uani 1 1 d . . .
O10 O 0.855(4) 0.652(3) 0.470(2) 0.062(9) Uani 1 1 d . . .
O11 O 0.4625(18) 0.799(2) -0.1554(14) 0.010(3) Uani 1 1 d U . .
O12 O 0.871(2) 0.211(2) 0.1273(15) 0.021(4) Uani 1 1 d U . .
O13 O 0.831(3) 0.818(3) 0.698(3) 0.048(6) Uani 1 1 d U . .
O14 O 0.901(3) 0.430(3) -0.049(2) 0.043(6) Uani 1 1 d U . .
O15 O 1.114(3) 0.331(3) 0.077(3) 0.056(7) Uani 1 1 d U . .


_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 O9 2.838(18) . ?
Cs1 O8 2.885(17) 1_655 ?
Cs1 O1 2.947(16) 2_574 ?
Cs1 O4 3.026(17) 2_474 ?
Cs1 O2 3.039(17) . ?
Cs1 O14 3.08(2) . ?
Cs1 O12 3.117(17) 1_565 ?
Cs1 O5 3.118(17) . ?
Cs1 O13 3.14(3) 1_554 ?
Cs1 O7 3.428(19) 2_575 ?
Cs1 P2 3.491(6) . ?
Cs1 P3 3.546(7) . ?
Pb1 O1 2.421(16) . ?
Pb1 O5 2.497(16) . ?
Pb1 O7 2.591(17) 2_575 ?
Pb1 O8 2.749(19) 2_565 ?
Pb1 Cs1 4.554(3) 2_465 ?
Pb1 Cs1 4.594(3) 2_475 ?
Pb2 O4 2.428(16) . ?
Pb2 O9 2.468(19) . ?
Pb2 O10 2.65(3) . ?
Pb2 O2 2.661(16) . ?
Pb2 O3 2.73(2) 2_564 ?
Pb2 Cs1 4.627(3) 2_575 ?
P1 O1 1.478(17) 1_655 ?
P1 O9 1.488(18) . ?
P1 O13 1.62(3) 2_574 ?
P1 O6 1.635(19) 1_655 ?
P1 Cs1 3.681(7) 2_575 ?
P2 O14 1.45(2) . ?
P2 O2 1.462(17) . ?
P2 O15 1.50(3) . ?
P2 O12 1.559(16) . ?
P2 Cs1 4.024(6) 1_545 ?
P3 O4 1.472(16) 2_474 ?
P3 O5 1.491(16) . ?
P3 O11 1.513(17) . ?
P3 O6 1.516(18) . ?
P4 O7 1.472(18) . ?
P4 O8 1.51(2) . ?
P4 O11 1.600(16) . ?
P4 O12 1.627(18) 2_464 ?
P4 Cs1 3.906(8) 1_455 ?
P4 Cs1 3.939(8) 2_474 ?
P5 O10 1.46(2) . ?
P5 O3 1.49(2) . ?
P5 O15 1.59(3) 2_465 ?
P5 O13 1.70(3) . ?
O1 P1 1.478(17) 1_455 ?
O1 Cs1 2.947(16) 2_475 ?
O3 Pb2 2.73(2) 2_465 ?
O4 P3 1.472(16) 2_575 ?
O4 Cs1 3.026(16) 2_575 ?
O6 P1 1.635(19) 1_455 ?
O6 Cs1 3.761(17) 1_455 ?
O7 Pb1 2.591(16) 2_474 ?
O7 Cs1 3.428(19) 2_474 ?
O8 Pb1 2.749(19) 2_464 ?
O8 Cs1 2.885(17) 1_455 ?
O12 P4 1.627(18) 2_565 ?
O12 Cs1 3.117(17) 1_545 ?
O13 P1 1.62(3) 2_475 ?
O13 Cs1 3.14(3) 1_556 ?
O15 P5 1.59(3) 2_564 ?

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
O9 Cs1 O8 96.2(5) . 1_655 ?
O9 Cs1 O1 122.8(5) . 2_574 ?
O8 Cs1 O1 73.2(5) 1_655 2_574 ?
O9 Cs1 O4 125.4(5) . 2_474 ?
O8 Cs1 O4 134.5(5) 1_655 2_474 ?
O1 Cs1 O4 69.0(5) 2_574 2_474 ?
O9 Cs1 O2 66.3(5) . . ?
O8 Cs1 O2 105.6(5) 1_655 . ?
O1 Cs1 O2 170.7(4) 2_574 . ?
O4 Cs1 O2 107.6(5) 2_474 . ?
O9 Cs1 O14 104.8(6) . . ?
O8 Cs1 O14 74.5(6) 1_655 . ?
O1 Cs1 O14 124.2(5) 2_574 . ?
O4 Cs1 O14 107.1(5) 2_474 . ?
O2 Cs1 O14 47.7(5) . . ?
O9 Cs1 O12 67.7(5) . 1_565 ?
O8 Cs1 O12 138.1(5) 1_655 1_565 ?
O1 Cs1 O12 83.5(4) 2_574 1_565 ?
O4 Cs1 O12 60.8(4) 2_474 1_565 ?
O2 Cs1 O12 102.5(4) . 1_565 ?
O14 Cs1 O12 145.7(5) . 1_565 ?
O9 Cs1 O5 116.9(5) . . ?
O8 Cs1 O5 131.6(5) 1_655 . ?
O1 Cs1 O5 110.4(4) 2_574 . ?
O4 Cs1 O5 48.2(4) 2_474 . ?
O2 Cs1 O5 63.1(4) . . ?
O14 Cs1 O5 63.9(5) . . ?
O12 Cs1 O5 88.9(4) 1_565 . ?
O9 Cs1 O13 159.1(6) . 1_554 ?
O8 Cs1 O13 64.5(6) 1_655 1_554 ?
O1 Cs1 O13 46.5(6) 2_574 1_554 ?
O4 Cs1 O13 71.2(6) 2_474 1_554 ?
O2 Cs1 O13 124.5(6) . 1_554 ?
O14 Cs1 O13 78.7(6) . 1_554 ?
O12 Cs1 O13 120.8(6) 1_565 1_554 ?
O5 Cs1 O13 83.4(6) . 1_554 ?
O9 Cs1 O7 60.1(5) . 2_575 ?
O8 Cs1 O7 154.8(5) 1_655 2_575 ?
O1 Cs1 O7 125.5(4) 2_574 2_575 ?
O4 Cs1 O7 70.7(4) 2_474 2_575 ?
O2 Cs1 O7 58.7(4) . 2_575 ?
O14 Cs1 O7 101.7(5) . 2_575 ?
O12 Cs1 O7 44.7(4) 1_565 2_575 ?
O5 Cs1 O7 62.4(4) . 2_575 ?
O13 Cs1 O7 140.1(5) 1_554 2_575 ?
O9 Cs1 P2 82.0(4) . . ?
O8 Cs1 P2 85.5(4) 1_655 . ?
O1 Cs1 P2 148.2(3) 2_574 . ?
O4 Cs1 P2 115.1(3) 2_474 . ?
O2 Cs1 P2 24.6(3) . . ?
O14 Cs1 P2 24.5(4) . . ?
O12 Cs1 P2 127.0(3) 1_565 . ?
O5 Cs1 P2 66.9(3) . . ?
O13 Cs1 P2 103.1(5) 1_554 . ?
O7 Cs1 P2 82.7(3) 2_575 . ?
O9 Cs1 P3 129.1(4) . . ?
O8 Cs1 P3 133.7(4) 1_655 . ?
O1 Cs1 P3 87.1(3) 2_574 . ?
O4 Cs1 P3 24.3(3) 2_474 . ?
O2 Cs1 P3 87.4(3) . . ?
O14 Cs1 P3 83.7(4) . . ?
O12 Cs1 P3 77.6(3) 1_565 . ?
O5 Cs1 P3 24.8(3) . . ?
O13 Cs1 P3 71.5(5) 1_554 . ?
O7 Cs1 P3 69.0(3) 2_575 . ?
P2 Cs1 P3 91.12(15) . . ?
O1 Pb1 O5 82.2(5) . . ?
O1 Pb1 O7 78.3(5) . 2_575 ?
O5 Pb1 O7 83.9(6) . 2_575 ?
O1 Pb1 O8 142.9(5) . 2_565 ?
O5 Pb1 O8 110.8(6) . 2_565 ?
O7 Pb1 O8 135.8(5) 2_575 2_565 ?
O1 Pb1 Cs1 101.7(4) . . ?
O5 Pb1 Cs1 43.9(4) . . ?
O7 Pb1 Cs1 51.2(4) 2_575 . ?
O8 Pb1 Cs1 111.6(4) 2_565 . ?
O1 Pb1 Cs1 107.6(4) . 2_465 ?
O5 Pb1 Cs1 129.1(4) . 2_465 ?
O7 Pb1 Cs1 146.6(4) 2_575 2_465 ?
O8 Pb1 Cs1 37.1(4) 2_565 2_465 ?
Cs1 Pb1 Cs1 148.46(5) . 2_465 ?
O1 Pb1 Cs1 34.7(4) . 2_475 ?
O5 Pb1 Cs1 110.1(4) . 2_475 ?
O7 Pb1 Cs1 62.6(4) 2_575 2_475 ?
O8 Pb1 Cs1 136.7(4) 2_565 2_475 ?
Cs1 Pb1 Cs1 107.61(3) . 2_475 ?
Cs1 Pb1 Cs1 103.11(6) 2_465 2_475 ?
O4 Pb2 O9 75.0(6) . . ?
O4 Pb2 O10 79.4(6) . . ?
O9 Pb2 O10 121.8(8) . . ?
O4 Pb2 O2 130.1(5) . . ?
O9 Pb2 O2 77.6(6) . . ?
O10 Pb2 O2 80.8(8) . . ?
O4 Pb2 O3 128.9(6) . 2_564 ?
O9 Pb2 O3 72.3(7) . 2_564 ?
O10 Pb2 O3 151.6(7) . 2_564 ?
O2 Pb2 O3 78.8(6) . 2_564 ?
O4 Pb2 Cs1 99.5(4) . . ?
O9 Pb2 Cs1 35.9(4) . . ?
O10 Pb2 Cs1 102.2(7) . . ?
O2 Pb2 Cs1 42.0(4) . . ?
O3 Pb2 Cs1 74.8(5) 2_564 . ?
O4 Pb2 Cs1 36.1(4) . 2_575 ?
O9 Pb2 Cs1 68.8(4) . 2_575 ?
O10 Pb2 Cs1 112.9(5) . 2_575 ?
O2 Pb2 Cs1 146.2(4) . 2_575 ?
O3 Pb2 Cs1 94.9(5) 2_564 2_575 ?
Cs1 Pb2 Cs1 104.17(4) . 2_575 ?
O1 P1 O9 118.2(11) 1_655 . ?
O1 P1 O13 102.0(12) 1_655 2_574 ?
O9 P1 O13 108.0(12) . 2_574 ?
O1 P1 O6 108.3(10) 1_655 1_655 ?
O9 P1 O6 105.8(10) . 1_655 ?
O13 P1 O6 114.9(13) 2_574 1_655 ?
O1 P1 Cs1 49.6(6) 1_655 2_575 ?
O9 P1 Cs1 108.6(8) . 2_575 ?
O13 P1 Cs1 58.2(10) 2_574 2_575 ?
O6 P1 Cs1 145.2(6) 1_655 2_575 ?
O1 P1 Cs1 145.0(7) 1_655 . ?
O9 P1 Cs1 36.2(7) . . ?
O13 P1 Cs1 109.0(10) 2_574 . ?
O6 P1 Cs1 73.0(6) 1_655 . ?
Cs1 P1 Cs1 141.37(17) 2_575 . ?
O14 P2 O2 116.4(12) . . ?
O14 P2 O15 106.8(15) . . ?
O2 P2 O15 111.7(14) . . ?
O14 P2 O12 111.2(12) . . ?
O2 P2 O12 110.3(10) . . ?
O15 P2 O12 99.0(12) . . ?
O14 P2 Cs1 61.7(10) . . ?
O2 P2 Cs1 60.1(7) . . ?
O15 P2 Cs1 106.1(10) . . ?
O12 P2 Cs1 154.9(7) . . ?
O14 P2 Cs1 84.5(10) . 1_545 ?
O2 P2 Cs1 154.2(7) . 1_545 ?
O15 P2 Cs1 73.0(10) . 1_545 ?
O12 P2 Cs1 44.8(6) . 1_545 ?
Cs1 P2 Cs1 144.8(2) . 1_545 ?
O4 P3 O5 115.8(10) 2_474 . ?
O4 P3 O11 109.6(10) 2_474 . ?
O5 P3 O11 110.4(9) . . ?
O4 P3 O6 114.1(11) 2_474 . ?
O5 P3 O6 107.3(10) . . ?
O11 P3 O6 98.3(9) . . ?
O4 P3 Cs1 57.6(7) 2_474 . ?
O5 P3 Cs1 61.3(7) . . ?
O11 P3 Cs1 112.8(7) . . ?
O6 P3 Cs1 148.9(7) . . ?
O7 P4 O8 122.4(11) . . ?
O7 P4 O11 107.8(9) . . ?
O8 P4 O11 107.5(10) . . ?
O7 P4 O12 107.8(10) . 2_464 ?
O8 P4 O12 109.2(10) . 2_464 ?
O11 P4 O12 99.8(9) . 2_464 ?
O7 P4 Cs1 87.2(8) . 1_455 ?
O8 P4 Cs1 38.6(7) . 1_455 ?
O11 P4 Cs1 108.6(6) . 1_455 ?
O12 P4 Cs1 142.1(7) 2_464 1_455 ?
O7 P4 Cs1 59.2(8) . 2_474 ?
O8 P4 Cs1 139.6(9) . 2_474 ?
O11 P4 Cs1 109.4(6) . 2_474 ?
O12 P4 Cs1 48.8(6) 2_464 2_474 ?
Cs1 P4 Cs1 135.25(19) 1_455 2_474 ?
O10 P5 O3 123.9(14) . . ?
O10 P5 O15 102.0(18) . 2_465 ?
O3 P5 O15 108.6(14) . 2_465 ?
O10 P5 O13 120.6(13) . . ?
O3 P5 O13 100.3(15) . . ?
O15 P5 O13 98.4(13) 2_465 . ?
P1 O1 Pb1 133.4(10) 1_455 . ?
P1 O1 Cs1 107.9(8) 1_455 2_475 ?
Pb1 O1 Cs1 117.4(6) . 2_475 ?
P2 O2 Pb2 128.8(10) . . ?
P2 O2 Cs1 95.3(8) . . ?
Pb2 O2 Cs1 102.1(5) . . ?
P5 O3 Pb2 126.7(14) . 2_465 ?
P3 O4 Pb2 141.1(10) 2_575 . ?
P3 O4 Cs1 98.1(8) 2_575 2_575 ?
Pb2 O4 Cs1 115.6(5) . 2_575 ?
P3 O5 Pb1 127.9(10) . . ?
P3 O5 Cs1 93.9(8) . . ?
Pb1 O5 Cs1 102.4(5) . . ?
P3 O6 P1 138.6(12) . 1_455 ?
P3 O6 Cs1 138.9(9) . 1_455 ?
P1 O6 Cs1 82.4(6) 1_455 1_455 ?
P4 O7 Pb1 149.3(10) . 2_474 ?
P4 O7 Cs1 99.1(9) . 2_474 ?
Pb1 O7 Cs1 92.7(5) 2_474 2_474 ?
P4 O8 Pb1 129.3(9) . 2_464 ?
P4 O8 Cs1 122.4(10) . 1_455 ?
Pb1 O8 Cs1 107.8(6) 2_464 1_455 ?
P1 O9 Pb2 111.2(10) . . ?
P1 O9 Cs1 125.7(10) . . ?
Pb2 O9 Cs1 113.4(7) . . ?
P5 O10 Pb2 142(2) . . ?
P3 O11 P4 134.9(11) . . ?
P2 O12 P4 133.4(11) . 2_565 ?
P2 O12 Cs1 114.6(8) . 1_545 ?
P4 O12 Cs1 108.1(8) 2_565 1_545 ?
P1 O13 P5 127.7(18) 2_475 . ?
P1 O13 Cs1 95.8(11) 2_475 1_556 ?
P5 O13 Cs1 136.3(13) . 1_556 ?
P2 O14 Cs1 93.9(11) . . ?
P2 O15 P5 154.0(18) . 2_564 ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.55
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         2.561
_refine_diff_density_min         -4.402
_refine_diff_density_rms         0.472
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1481686'
_audit_update_record             
;
2016-05-24 deposited with the CCDC.
2016-10-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'K O15 P5 Pb2'
_chemical_formula_weight         848.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'Pn   '

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

_cell_length_a                   8.5207(8)
_cell_length_b                   7.1635(7)
_cell_length_c                   10.6027(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.882(6)
_cell_angle_gamma                90.00
_cell_volume                     647.09(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2803
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      26.81

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.083
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.049
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    4.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             756
_exptl_absorpt_coefficient_mu    27.009
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6003
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   face-indexed

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6976
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.84
_diffrn_reflns_theta_max         27.54
_reflns_number_total             2623
_reflns_number_gt                2494
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0241P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00127(18)
_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   0.00
_refine_ls_number_reflns         2623
_refine_ls_number_parameters     209
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0597
_refine_ls_wR_factor_gt          0.0579
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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
Pb1 Pb 0.40524(4) 0.14001(5) 0.68668(3) 0.01873(12) Uani 1 1 d . . .
Pb2 Pb 0.90035(4) 0.17128(5) 0.76877(4) 0.01906(12) Uani 1 1 d . . .
K1 K 0.7187(4) 0.3593(4) 0.4056(3) 0.0245(6) Uani 1 1 d . . .
P1 P 0.0751(3) 0.8561(3) 0.5202(3) 0.0138(6) Uani 1 1 d . . .
P2 P 0.5797(4) 0.6536(4) 0.6841(3) 0.0161(7) Uani 1 1 d . . .
P3 P 0.7238(3) -0.0960(4) 0.5033(3) 0.0139(6) Uani 1 1 d . . .
P4 P 0.8133(3) 0.6453(3) 0.8872(3) 0.0129(6) Uani 1 1 d . . .
P5 P 1.0994(3) 0.4592(4) 0.5937(3) 0.0130(6) Uani 1 1 d . . .
O1 O 0.9115(9) 0.4765(11) 0.8700(8) 0.0255(19) Uani 1 1 d . . .
O2 O 0.7080(9) 0.0621(10) 0.5953(7) 0.0215(18) Uani 1 1 d . . .
O3 O 0.1070(11) 1.0193(11) 0.5988(9) 0.028(2) Uani 1 1 d . . .
O4 O 0.7413(10) 0.7133(12) 0.7581(8) 0.0190(18) Uani 1 1 d . . .
O5 O 0.1222(10) 0.6801(11) 0.5995(9) 0.022(2) Uani 1 1 d . . .
O6 O 0.5685(10) 0.4488(11) 0.6755(8) 0.0268(19) Uani 1 1 d . . .
O7 O 0.4470(9) 0.7678(11) 0.7316(8) 0.0234(18) Uani 1 1 d . . .
O8 O 0.8911(9) 0.8103(10) 0.9507(8) 0.0218(18) Uani 1 1 d . . .
O9 O 0.6537(9) 0.5884(12) 0.9578(8) 0.025(2) Uani 1 1 d . . .
O10 O 0.6869(12) -0.0557(11) 0.3701(9) 0.027(2) Uani 1 1 d . . .
O11 O 1.2044(9) 0.3825(10) 0.6949(8) 0.0206(18) Uani 1 1 d . . .
O12 O 0.9293(9) 0.4087(11) 0.5973(8) 0.0186(17) Uani 1 1 d . . .
O13 O 0.1362(12) 0.8453(11) 0.3916(9) 0.035(3) Uani 1 1 d . . .
O14 O -0.1074(10) 0.8133(12) 0.5048(13) 0.049(3) Uani 1 1 d . . .
O15 O 0.6231(10) -0.2702(12) 0.5445(7) 0.026(2) Uani 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
Pb1 O11 2.440(7) 1_455 ?
Pb1 O8 2.528(8) 2_464 ?
Pb1 O6 2.617(8) . ?
Pb1 O7 2.731(8) 1_545 ?
Pb1 K1 4.328(3) . ?
Pb2 O1 2.437(8) . ?
Pb2 O12 2.505(8) . ?
Pb2 O2 2.567(8) . ?
Pb2 O13 2.620(9) 2_565 ?
Pb2 K1 4.343(3) . ?
K1 O12 2.714(9) . ?
K1 O7 2.850(8) 2_564 ?
K1 O1 2.889(8) 2_464 ?
K1 O11 2.901(8) 2_464 ?
K1 O2 2.932(8) . ?
K1 O10 3.008(9) . ?
K1 O8 3.089(8) 2_464 ?
K1 O15 3.149(9) 1_565 ?
K1 O6 3.218(9) . ?
K1 O5 3.347(11) 2_564 ?
K1 P3 3.423(4) . ?
K1 P4 3.457(4) 2_464 ?
P1 O3 1.459(9) . ?
P1 O13 1.469(9) . ?
P1 O5 1.564(8) . ?
P1 O14 1.591(10) . ?
P2 O6 1.473(8) . ?
P2 O7 1.490(8) . ?
P2 O15 1.625(8) 1_565 ?
P2 O4 1.631(8) . ?
P3 O10 1.471(10) . ?
P3 O2 1.502(8) . ?
P3 O14 1.578(9) 1_645 ?
P3 O15 1.580(8) . ?
P4 O1 1.483(8) . ?
P4 O8 1.509(8) . ?
P4 O4 1.569(9) . ?
P4 O9 1.614(8) . ?
P4 K1 3.457(4) 2_565 ?
P5 O11 1.491(9) . ?
P5 O12 1.495(8) . ?
P5 O9 1.558(8) 2_564 ?
P5 O5 1.596(9) 1_655 ?
P5 K1 3.681(4) 2_565 ?
O1 K1 2.889(8) 2_565 ?
O5 P5 1.596(8) 1_455 ?
O5 K1 3.347(11) 2_465 ?
O7 Pb1 2.731(8) 1_565 ?
O7 K1 2.850(8) 2_465 ?
O8 Pb1 2.528(8) 2_565 ?
O8 K1 3.089(8) 2_565 ?
O9 P5 1.558(8) 2_465 ?
O11 Pb1 2.440(7) 1_655 ?
O11 K1 2.901(8) 2_565 ?
O13 Pb2 2.620(9) 2_464 ?
O14 P3 1.578(9) 1_465 ?
O15 P2 1.625(8) 1_545 ?
O15 K1 3.149(9) 1_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
O11 Pb1 O8 85.0(3) 1_455 2_464 ?
O11 Pb1 O6 76.9(3) 1_455 . ?
O8 Pb1 O6 81.6(3) 2_464 . ?
O11 Pb1 O7 141.1(2) 1_455 1_545 ?
O8 Pb1 O7 108.3(2) 2_464 1_545 ?
O6 Pb1 O7 139.9(2) . 1_545 ?
O11 Pb1 K1 101.93(18) 1_455 . ?
O8 Pb1 K1 44.60(18) 2_464 . ?
O6 Pb1 K1 47.77(19) . . ?
O7 Pb1 K1 113.23(16) 1_545 . ?
O1 Pb2 O12 73.0(3) . . ?
O1 Pb2 O2 127.5(3) . . ?
O12 Pb2 O2 75.9(2) . . ?
O1 Pb2 O13 81.3(3) . 2_565 ?
O12 Pb2 O13 119.1(3) . 2_565 ?
O2 Pb2 O13 78.4(3) . 2_565 ?
O1 Pb2 K1 97.1(2) . . ?
O12 Pb2 K1 35.25(18) . . ?
O2 Pb2 K1 40.90(17) . . ?
O13 Pb2 K1 99.1(2) 2_565 . ?
O12 K1 O7 94.4(2) . 2_564 ?
O12 K1 O1 129.2(2) . 2_464 ?
O7 K1 O1 132.2(3) 2_564 2_464 ?
O12 K1 O11 120.9(3) . 2_464 ?
O7 K1 O11 74.1(2) 2_564 2_464 ?
O1 K1 O11 67.2(2) 2_464 2_464 ?
O12 K1 O2 66.9(2) . . ?
O7 K1 O2 103.9(2) 2_564 . ?
O1 K1 O2 110.3(2) 2_464 . ?
O11 K1 O2 171.9(3) 2_464 . ?
O12 K1 O10 106.2(3) . . ?
O7 K1 O10 70.4(2) 2_564 . ?
O1 K1 O10 107.8(2) 2_464 . ?
O11 K1 O10 122.1(3) 2_464 . ?
O2 K1 O10 50.5(2) . . ?
O12 K1 O8 121.6(2) . 2_464 ?
O7 K1 O8 127.0(2) 2_564 2_464 ?
O1 K1 O8 50.3(2) 2_464 2_464 ?
O11 K1 O8 110.1(2) 2_464 2_464 ?
O2 K1 O8 64.5(2) . 2_464 ?
O10 K1 O8 63.3(2) . 2_464 ?
O12 K1 O15 73.3(2) . 1_565 ?
O7 K1 O15 139.1(2) 2_564 1_565 ?
O1 K1 O15 58.5(2) 2_464 1_565 ?
O11 K1 O15 79.3(2) 2_464 1_565 ?
O2 K1 O15 106.3(2) . 1_565 ?
O10 K1 O15 150.2(2) . 1_565 ?
O8 K1 O15 91.0(2) 2_464 1_565 ?
O12 K1 O6 64.9(2) . . ?
O7 K1 O6 157.5(2) 2_564 . ?
O1 K1 O6 70.3(2) 2_464 . ?
O11 K1 O6 123.0(2) 2_464 . ?
O2 K1 O6 61.1(2) . . ?
O10 K1 O6 105.8(2) . . ?
O8 K1 O6 64.4(2) 2_464 . ?
O15 K1 O6 46.10(19) 1_565 . ?
O12 K1 O5 152.5(2) . 2_564 ?
O7 K1 O5 60.4(2) 2_564 2_564 ?
O1 K1 O5 72.5(2) 2_464 2_564 ?
O11 K1 O5 45.6(2) 2_464 2_564 ?
O2 K1 O5 126.5(2) . 2_564 ?
O10 K1 O5 77.0(2) . 2_564 ?
O8 K1 O5 84.7(2) 2_464 2_564 ?
O15 K1 O5 117.6(2) 1_565 2_564 ?
O6 K1 O5 141.6(2) . 2_564 ?
O12 K1 P3 83.81(18) . . ?
O7 K1 P3 83.45(17) 2_564 . ?
O1 K1 P3 115.77(18) 2_464 . ?
O11 K1 P3 147.24(19) 2_464 . ?
O2 K1 P3 25.90(15) . . ?
O10 K1 P3 25.41(18) . . ?
O8 K1 P3 65.51(15) 2_464 . ?
O15 K1 P3 131.59(17) 1_565 . ?
O6 K1 P3 85.64(16) . . ?
O5 K1 P3 102.41(16) 2_564 . ?
O12 K1 P4 133.8(2) . 2_464 ?
O7 K1 P4 130.69(19) 2_564 2_464 ?
O1 K1 P4 25.04(16) 2_464 2_464 ?
O11 K1 P4 86.15(18) 2_464 2_464 ?
O2 K1 P4 89.42(18) . 2_464 ?
O10 K1 P4 84.0(2) . 2_464 ?
O8 K1 P4 25.87(15) 2_464 2_464 ?
O15 K1 P4 76.64(17) 1_565 2_464 ?
O6 K1 P4 68.97(17) . 2_464 ?
O5 K1 P4 73.40(18) 2_564 2_464 ?
P3 K1 P4 90.92(9) . 2_464 ?
O3 P1 O13 120.4(5) . . ?
O3 P1 O5 107.2(6) . . ?
O13 P1 O5 111.4(6) . . ?
O3 P1 O14 112.7(6) . . ?
O13 P1 O14 104.7(6) . . ?
O5 P1 O14 98.2(5) . . ?
O6 P2 O7 121.2(5) . . ?
O6 P2 O15 107.1(5) . 1_565 ?
O7 P2 O15 107.9(5) . 1_565 ?
O6 P2 O4 110.1(5) . . ?
O7 P2 O4 109.4(4) . . ?
O15 P2 O4 98.5(4) 1_565 . ?
O6 P2 K1 54.9(3) . . ?
O7 P2 K1 143.9(4) . . ?
O15 P2 K1 53.5(3) 1_565 . ?
O4 P2 K1 104.3(3) . . ?
O10 P3 O2 117.1(5) . . ?
O10 P3 O14 105.8(6) . 1_645 ?
O2 P3 O14 113.3(6) . 1_645 ?
O10 P3 O15 108.2(5) . . ?
O2 P3 O15 111.2(5) . . ?
O14 P3 O15 99.9(5) 1_645 . ?
O10 P3 K1 61.3(3) . . ?
O2 P3 K1 58.5(3) . . ?
O14 P3 K1 113.7(4) 1_645 . ?
O15 P3 K1 146.3(4) . . ?
O1 P4 O8 116.7(5) . . ?
O1 P4 O4 111.1(5) . . ?
O8 P4 O4 108.0(5) . . ?
O1 P4 O9 109.4(5) . . ?
O8 P4 O9 111.0(5) . . ?
O4 P4 O9 99.3(4) . . ?
O1 P4 K1 55.5(3) . 2_565 ?
O8 P4 K1 63.3(3) . 2_565 ?
O4 P4 K1 115.4(3) . 2_565 ?
O9 P4 K1 145.0(3) . 2_565 ?
O11 P5 O12 117.6(5) . . ?
O11 P5 O9 113.7(4) . 2_564 ?
O12 P5 O9 105.8(5) . 2_564 ?
O11 P5 O5 105.5(5) . 1_655 ?
O12 P5 O5 110.9(5) . 1_655 ?
O9 P5 O5 102.4(6) 2_564 1_655 ?
O11 P5 K1 47.9(3) . 2_565 ?
O12 P5 K1 108.5(3) . 2_565 ?
O9 P5 K1 145.7(3) 2_564 2_565 ?
O5 P5 K1 65.4(4) 1_655 2_565 ?
O11 P5 K1 142.7(3) . . ?
O12 P5 K1 32.7(3) . . ?
O9 P5 K1 74.9(3) 2_564 . ?
O5 P5 K1 107.8(3) 1_655 . ?
K1 P5 K1 138.59(11) 2_565 . ?
P4 O1 Pb2 140.1(5) . . ?
P4 O1 K1 99.4(4) . 2_565 ?
Pb2 O1 K1 116.8(3) . 2_565 ?
P3 O2 Pb2 129.2(5) . . ?
P3 O2 K1 95.6(4) . . ?
Pb2 O2 K1 104.1(3) . . ?
P4 O4 P2 130.9(5) . . ?
P1 O5 P5 138.5(7) . 1_455 ?
P1 O5 K1 130.3(5) . 2_465 ?
P5 O5 K1 88.9(4) 1_455 2_465 ?
P2 O6 Pb1 150.9(5) . . ?
P2 O6 K1 103.1(4) . . ?
Pb1 O6 K1 95.2(2) . . ?
P2 O7 Pb1 125.1(4) . 1_565 ?
P2 O7 K1 125.0(4) . 2_465 ?
Pb1 O7 K1 109.7(3) 1_565 2_465 ?
P4 O8 Pb1 124.5(4) . 2_565 ?
P4 O8 K1 90.8(3) . 2_565 ?
Pb1 O8 K1 100.3(3) 2_565 2_565 ?
P5 O9 P4 138.5(6) 2_465 . ?
P3 O10 K1 93.2(4) . . ?
P5 O11 Pb1 130.5(4) . 1_655 ?
P5 O11 K1 109.7(4) . 2_565 ?
Pb1 O11 K1 117.4(3) 1_655 2_565 ?
P5 O12 Pb2 106.8(4) . . ?
P5 O12 K1 130.0(4) . . ?
Pb2 O12 K1 112.6(3) . . ?
P1 O13 Pb2 141.6(6) . 2_464 ?
P3 O14 P1 144.2(6) 1_465 . ?
P3 O15 P2 130.5(6) . 1_545 ?
P3 O15 K1 113.0(4) . 1_545 ?
P2 O15 K1 101.9(4) 1_545 1_545 ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.915
_refine_diff_density_min         -1.421
_refine_diff_density_rms         0.227
####################################################################### 
# 
# 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 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 1481687'
_audit_update_record             
;
2016-05-24 deposited with the CCDC.
2016-10-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'O15 P5 Pb2 Rb'
_chemical_formula_weight         894.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'Pn   '

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

_cell_length_a                   8.5503(8)
_cell_length_b                   7.1666(6)
_cell_length_c                   10.7861(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.030(6)
_cell_angle_gamma                90.00
_cell_volume                     660.83(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3222
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      27.35

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.097
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.057
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             792
_exptl_absorpt_coefficient_mu    29.792
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5806
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7254
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.84
_diffrn_reflns_theta_max         27.49
_reflns_number_total             2844
_reflns_number_gt                2741
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0242P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00173(16)
_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   0.00
_refine_ls_number_reflns         2844
_refine_ls_number_parameters     209
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0558
_refine_ls_wR_factor_gt          0.0550
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.050
_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 0.52965(13) 0.14399(14) 0.77886(11) 0.0227(2) Uani 1 1 d . . .
Pb1 Pb 0.84606(4) 0.35855(5) 0.49500(3) 0.01947(11) Uani 1 1 d . . .
Pb2 Pb 0.35926(4) 0.33069(5) 0.40928(3) 0.02087(11) Uani 1 1 d . . .
P1 P 0.6659(4) -0.1464(4) 0.4937(3) 0.0165(6) Uani 1 1 d . . .
P2 P 1.1535(3) 0.0407(3) 0.5843(2) 0.0134(5) Uani 1 1 d . . .
P3 P 0.6773(3) 0.3589(3) 0.1569(2) 0.0145(5) Uani 1 1 d . . .
P4 P 0.5291(3) -0.3946(3) 0.6748(2) 0.0159(5) Uani 1 1 d . . .
P5 P 0.4440(3) -0.1379(3) 0.2868(2) 0.0149(5) Uani 1 1 d . . .
O1 O 0.5110(9) -0.2107(11) 0.4155(7) 0.0209(16) Uani 1 1 d . . .
O2 O 0.7972(8) -0.2648(10) 0.4569(7) 0.0284(17) Uani 1 1 d . . .
O3 O 1.0408(8) 0.1122(10) 0.4904(6) 0.0215(16) Uani 1 1 d . . .
O4 O 1.1368(11) -0.1795(11) 0.5776(9) 0.032(2) Uani 1 1 d . . .
O5 O 0.6496(12) 0.5193(11) 0.0759(8) 0.041(2) Uani 1 1 d . . .
O6 O 0.6043(8) -0.0880(10) 0.2215(6) 0.0208(16) Uani 1 1 d . . .
O7 O 1.3202(7) 0.0946(10) 0.5736(7) 0.0229(16) Uani 1 1 d . . .
O8 O 0.6129(13) 0.3484(11) 0.2814(9) 0.050(3) Uani 1 1 d . . .
O9 O 0.6109(9) -0.2081(10) 0.6296(7) 0.0279(18) Uani 1 1 d . . .
O10 O 0.3628(8) -0.2969(9) 0.2228(7) 0.0229(16) Uani 1 1 d . . .
O11 O 0.6767(9) 0.0594(10) 0.4944(7) 0.0269(17) Uani 1 1 d . . .
O12 O 0.3494(7) 0.0345(9) 0.3028(6) 0.0223(15) Uani 1 1 d . . .
O13 O 0.3573(12) -0.3258(14) 0.6829(14) 0.072(3) Uani 1 1 d U . .
O14 O 0.5757(13) -0.4264(11) 0.8030(7) 0.044(3) Uani 1 1 d . . .
O15 O 0.5523(8) -0.5484(9) 0.5861(6) 0.0245(16) Uani 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 O7 2.844(7) 1_455 ?
Rb1 O2 2.919(7) 2_455 ?
Rb1 O3 2.929(7) 2_455 ?
Rb1 O12 3.025(7) 2 ?
Rb1 O15 3.039(7) 1_565 ?
Rb1 O9 3.080(8) . ?
Rb1 O14 3.114(8) 1_565 ?
Rb1 O10 3.121(7) 2 ?
Rb1 O4 3.344(10) 2_455 ?
Rb1 O11 3.392(7) . ?
Rb1 P4 3.492(3) 1_565 ?
Rb1 P5 3.543(3) 2 ?
Pb1 O3 2.428(7) . ?
Pb1 O10 2.498(7) 2 ?
Pb1 O11 2.587(7) . ?
Pb1 O2 2.761(7) 1_565 ?
Pb1 Rb1 4.5542(12) 2_564 ?
Pb2 O12 2.414(7) . ?
Pb2 O7 2.477(7) 1_455 ?
Pb2 O8 2.594(9) . ?
Pb2 O15 2.646(7) 1_565 ?
Pb2 O14 2.750(10) 2_454 ?
P1 O2 1.468(8) . ?
P1 O11 1.478(7) . ?
P1 O9 1.609(8) . ?
P1 O1 1.625(7) . ?
P1 Rb1 3.912(3) 2_554 ?
P2 O3 1.477(8) . ?
P2 O7 1.483(7) . ?
P2 O6 1.583(7) 2 ?
P2 O4 1.586(8) . ?
P2 Rb1 3.688(3) 2_554 ?
P2 Rb1 3.880(3) 1_655 ?
P3 O8 1.463(8) . ?
P3 O5 1.461(8) . ?
P3 O13 1.578(11) 2_554 ?
P3 O4 1.579(8) 2_454 ?
P4 O14 1.450(9) . ?
P4 O15 1.475(7) . ?
P4 O13 1.553(10) . ?
P4 O9 1.589(7) . ?
P4 Rb1 3.492(3) 1_545 ?
P5 O12 1.489(7) . ?
P5 O10 1.497(7) . ?
P5 O1 1.580(8) . ?
P5 O6 1.593(7) . ?
P5 Rb1 3.543(3) 2_454 ?
O2 Pb1 2.761(7) 1_545 ?
O2 Rb1 2.919(7) 2_554 ?
O3 Rb1 2.929(7) 2_554 ?
O4 P3 1.579(8) 2 ?
O4 Rb1 3.344(10) 2_554 ?
O6 P2 1.583(7) 2_454 ?
O7 Pb2 2.477(7) 1_655 ?
O7 Rb1 2.844(7) 1_655 ?
O10 Pb1 2.498(7) 2_454 ?
O10 Rb1 3.121(7) 2_454 ?
O12 Rb1 3.025(7) 2_454 ?
O13 P3 1.578(11) 2_455 ?
O14 Pb2 2.750(10) 2 ?
O14 Rb1 3.114(8) 1_545 ?
O15 Pb2 2.646(7) 1_545 ?
O15 Rb1 3.039(7) 1_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
O7 Rb1 O2 97.0(2) 1_455 2_455 ?
O7 Rb1 O3 122.7(2) 1_455 2_455 ?
O2 Rb1 O3 71.7(2) 2_455 2_455 ?
O7 Rb1 O12 124.71(19) 1_455 2 ?
O2 Rb1 O12 134.0(2) 2_455 2 ?
O3 Rb1 O12 69.61(19) 2_455 2 ?
O7 Rb1 O15 66.72(19) 1_455 1_565 ?
O2 Rb1 O15 106.70(19) 2_455 1_565 ?
O3 Rb1 O15 170.5(2) 2_455 1_565 ?
O12 Rb1 O15 107.26(19) 2 1_565 ?
O7 Rb1 O9 68.7(2) 1_455 . ?
O2 Rb1 O9 138.6(2) 2_455 . ?
O3 Rb1 O9 83.63(19) 2_455 . ?
O12 Rb1 O9 59.07(19) 2 . ?
O15 Rb1 O9 102.65(18) 1_565 . ?
O7 Rb1 O14 105.4(2) 1_455 1_565 ?
O2 Rb1 O14 74.8(2) 2_455 1_565 ?
O3 Rb1 O14 123.5(2) 2_455 1_565 ?
O12 Rb1 O14 107.4(2) 2 1_565 ?
O15 Rb1 O14 47.97(19) 1_565 1_565 ?
O9 Rb1 O14 145.5(2) . 1_565 ?
O7 Rb1 O10 117.18(19) 1_455 2 ?
O2 Rb1 O10 131.1(2) 2_455 2 ?
O3 Rb1 O10 110.73(19) 2_455 2 ?
O12 Rb1 O10 48.59(18) 2 2 ?
O15 Rb1 O10 62.81(19) 1_565 2 ?
O9 Rb1 O10 88.34(19) . 2 ?
O14 Rb1 O10 63.6(2) 1_565 2 ?
O7 Rb1 O4 156.5(2) 1_455 2_455 ?
O2 Rb1 O4 61.4(2) 2_455 2_455 ?
O3 Rb1 O4 45.0(2) 2_455 2_455 ?
O12 Rb1 O4 73.6(2) 2 2_455 ?
O15 Rb1 O4 125.76(19) 1_565 2_455 ?
O9 Rb1 O4 120.4(2) . 2_455 ?
O14 Rb1 O4 79.2(2) 1_565 2_455 ?
O10 Rb1 O4 85.7(2) 2 2_455 ?
O7 Rb1 O11 60.80(19) 1_455 . ?
O2 Rb1 O11 156.3(2) 2_455 . ?
O3 Rb1 O11 125.82(19) 2_455 . ?
O12 Rb1 O11 69.67(18) 2 . ?
O15 Rb1 O11 58.76(18) 1_565 . ?
O9 Rb1 O11 44.74(17) . . ?
O14 Rb1 O11 101.78(19) 1_565 . ?
O10 Rb1 O11 62.16(18) 2 . ?
O4 Rb1 O11 141.8(2) 2_455 . ?
O7 Rb1 P4 82.55(15) 1_455 1_565 ?
O2 Rb1 P4 86.19(15) 2_455 1_565 ?
O3 Rb1 P4 147.55(15) 2_455 1_565 ?
O12 Rb1 P4 115.08(13) 2 1_565 ?
O15 Rb1 P4 24.89(13) 1_565 1_565 ?
O9 Rb1 P4 127.36(14) . 1_565 ?
O14 Rb1 P4 24.52(16) 1_565 1_565 ?
O10 Rb1 P4 66.50(13) 2 1_565 ?
O4 Rb1 P4 103.68(14) 2_455 1_565 ?
O11 Rb1 P4 82.92(13) . 1_565 ?
O7 Rb1 P5 129.25(14) 1_455 2 ?
O2 Rb1 P5 132.86(16) 2_455 2 ?
O3 Rb1 P5 87.42(15) 2_455 2 ?
O12 Rb1 P5 24.62(13) 2 2 ?
O15 Rb1 P5 87.10(15) 1_565 2 ?
O9 Rb1 P5 76.55(15) . 2 ?
O14 Rb1 P5 83.4(2) 1_565 2 ?
O10 Rb1 P5 24.94(13) 2 2 ?
O4 Rb1 P5 73.81(18) 2_455 2 ?
O11 Rb1 P5 68.45(14) . 2 ?
P4 Rb1 P5 90.86(6) 1_565 2 ?
O3 Pb1 O10 82.2(2) . 2 ?
O3 Pb1 O11 77.4(2) . . ?
O10 Pb1 O11 83.0(2) 2 . ?
O3 Pb1 O2 144.1(2) . 1_565 ?
O10 Pb1 O2 109.0(2) 2 1_565 ?
O11 Pb1 O2 136.6(2) . 1_565 ?
O3 Pb1 Rb1 100.99(17) . . ?
O10 Pb1 Rb1 43.83(16) 2 . ?
O11 Pb1 Rb1 50.29(16) . . ?
O2 Pb1 Rb1 110.62(15) 1_565 . ?
O3 Pb1 Rb1 108.41(17) . 2_564 ?
O10 Pb1 Rb1 128.90(16) 2 2_564 ?
O11 Pb1 Rb1 147.72(16) . 2_564 ?
O2 Pb1 Rb1 37.91(15) 1_565 2_564 ?
Rb1 Pb1 Rb1 148.406(19) . 2_564 ?
O12 Pb2 O7 74.7(2) . 1_455 ?
O12 Pb2 O8 79.2(2) . . ?
O7 Pb2 O8 122.6(3) 1_455 . ?
O12 Pb2 O15 130.3(2) . 1_565 ?
O7 Pb2 O15 78.4(2) 1_455 1_565 ?
O8 Pb2 O15 81.4(3) . 1_565 ?
O12 Pb2 O14 89.9(2) . 2_454 ?
O7 Pb2 O14 109.8(2) 1_455 2_454 ?
O8 Pb2 O14 120.4(3) . 2_454 ?
O15 Pb2 O14 138.8(2) 1_565 2_454 ?
O12 Pb2 Rb1 99.83(16) . . ?
O7 Pb2 Rb1 36.45(17) 1_455 . ?
O8 Pb2 Rb1 103.2(2) . . ?
O15 Pb2 Rb1 42.16(15) 1_565 . ?
O14 Pb2 Rb1 136.40(18) 2_454 . ?
O2 P1 O11 122.0(4) . . ?
O2 P1 O9 109.0(4) . . ?
O11 P1 O9 106.8(4) . . ?
O2 P1 O1 108.4(4) . . ?
O11 P1 O1 109.6(4) . . ?
O9 P1 O1 98.4(4) . . ?
O2 P1 Rb1 139.6(3) . . ?
O11 P1 Rb1 59.0(3) . . ?
O9 P1 Rb1 48.2(3) . . ?
O1 P1 Rb1 108.0(3) . . ?
O2 P1 Rb1 38.9(3) . 2_554 ?
O11 P1 Rb1 87.0(3) . 2_554 ?
O9 P1 Rb1 142.1(3) . 2_554 ?
O1 P1 Rb1 110.0(3) . 2_554 ?
Rb1 P1 Rb1 135.66(7) . 2_554 ?
O3 P2 O7 118.2(4) . . ?
O3 P2 O6 112.7(4) . 2 ?
O7 P2 O6 106.8(4) . 2 ?
O3 P2 O4 104.9(4) . . ?
O7 P2 O4 110.0(5) . . ?
O6 P2 O4 103.3(5) 2 . ?
O3 P2 Rb1 48.6(3) . 2_554 ?
O7 P2 Rb1 106.6(3) . 2_554 ?
O6 P2 Rb1 146.7(3) 2 2_554 ?
O4 P2 Rb1 65.0(3) . 2_554 ?
O3 P2 Rb1 146.0(3) . 1_655 ?
O7 P2 Rb1 37.2(3) . 1_655 ?
O6 P2 Rb1 71.6(3) 2 1_655 ?
O4 P2 Rb1 106.7(4) . 1_655 ?
Rb1 P2 Rb1 140.68(7) 2_554 1_655 ?
O8 P3 O5 122.0(5) . . ?
O8 P3 O13 102.2(7) . 2_554 ?
O5 P3 O13 111.8(6) . 2_554 ?
O8 P3 O4 111.9(5) . 2_454 ?
O5 P3 O4 106.6(5) . 2_454 ?
O13 P3 O4 100.2(6) 2_554 2_454 ?
O14 P4 O15 117.6(5) . . ?
O14 P4 O13 103.9(7) . . ?
O15 P4 O13 114.3(6) . . ?
O14 P4 O9 108.0(5) . . ?
O15 P4 O9 111.4(4) . . ?
O13 P4 O9 99.9(5) . . ?
O14 P4 Rb1 63.0(3) . 1_545 ?
O15 P4 Rb1 60.1(3) . 1_545 ?
O13 P4 Rb1 106.2(4) . 1_545 ?
O9 P4 Rb1 153.7(3) . 1_545 ?
O14 P4 Rb1 83.4(3) . . ?
O15 P4 Rb1 154.0(3) . . ?
O13 P4 Rb1 71.1(4) . . ?
O9 P4 Rb1 43.9(3) . . ?
Rb1 P4 Rb1 145.03(8) 1_545 . ?
O12 P5 O10 115.9(4) . . ?
O12 P5 O1 111.2(4) . . ?
O10 P5 O1 108.2(4) . . ?
O12 P5 O6 109.8(4) . . ?
O10 P5 O6 111.3(4) . . ?
O1 P5 O6 99.3(4) . . ?
O12 P5 Rb1 57.8(3) . 2_454 ?
O10 P5 Rb1 61.6(3) . 2_454 ?
O1 P5 Rb1 111.3(3) . 2_454 ?
O6 P5 Rb1 149.3(3) . 2_454 ?
P5 O1 P1 129.9(5) . . ?
P1 O2 Pb1 129.7(4) . 1_545 ?
P1 O2 Rb1 122.7(4) . 2_554 ?
Pb1 O2 Rb1 106.6(2) 1_545 2_554 ?
P2 O3 Pb1 132.6(4) . . ?
P2 O3 Rb1 109.2(3) . 2_554 ?
Pb1 O3 Rb1 117.3(3) . 2_554 ?
P3 O4 P2 140.1(6) 2 . ?
P3 O4 Rb1 129.6(4) 2 2_554 ?
P2 O4 Rb1 89.5(4) . 2_554 ?
P2 O6 P5 135.0(5) 2_454 . ?
P2 O7 Pb2 112.1(4) . 1_655 ?
P2 O7 Rb1 124.4(4) . 1_655 ?
Pb2 O7 Rb1 112.4(2) 1_655 1_655 ?
P3 O8 Pb2 145.4(7) . . ?
P4 O9 P1 130.4(5) . . ?
P4 O9 Rb1 115.1(4) . . ?
P1 O9 Rb1 108.9(3) . . ?
P5 O10 Pb1 127.3(4) . 2_454 ?
P5 O10 Rb1 93.5(3) . 2_454 ?
Pb1 O10 Rb1 102.5(2) 2_454 2_454 ?
P1 O11 Pb1 149.6(5) . . ?
P1 O11 Rb1 99.1(3) . . ?
Pb1 O11 Rb1 93.8(2) . . ?
P5 O12 Pb2 140.4(4) . . ?
P5 O12 Rb1 97.6(3) . 2_454 ?
Pb2 O12 Rb1 115.9(2) . 2_454 ?
P4 O13 P3 149.6(8) . 2_455 ?
P4 O14 Pb2 125.7(5) . 2 ?
P4 O14 Rb1 92.5(4) . 1_545 ?
Pb2 O14 Rb1 113.0(3) 2 1_545 ?
P4 O15 Pb2 128.5(4) . 1_545 ?
P4 O15 Rb1 95.0(3) . 1_545 ?
Pb2 O15 Rb1 102.1(2) 1_545 1_545 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.414
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.213
