data_KCB11H12_298K_publ

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2019-03-26T11:47

_pd_phase_name                         KCB11B12HT_298K
_cell_length_a                         9.9792(6)
_cell_length_b                         19.6782(6)
_cell_length_c                         9.9841(6)
_cell_angle_alpha                      90.0
_cell_angle_beta                       93.2668(20)
_cell_angle_gamma                      90.0
_cell_volume                           1957.41(15)
_cell_measurement_temperature          298
_symmetry_cell_setting                 monoclinic
_symmetry_space_group_name_H-M         "P 21/c"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 -x,+y+1/2,-z+1/2 
      -1 -x,-y,-z 
      -2 +x,-y+1/2,+z+1/2 

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
      _atom_site_type_symbol
      _atom_site_label
      _atom_site_fract_x
      _atom_site_fract_y
      _atom_site_fract_z
      _atom_site_occupancy
      _atom_site_thermal_displace_type
      _atom_site_U_iso_or_equiv
      _atom_site_symmetry_multiplicity
K K1      0.4407(11)   0.0990(4)    0.1711(10)   1.0        Uiso   0.05908       4
K K2      0.9362(12)   0.09142(35)  0.6893(9)    1.0        Uiso   0.05501       4
C C1     -0.1223(13)   0.1805(4)    0.1695(15)   1.0        Uiso   0.03213       4
B B2     -0.0004(13)   0.2128(4)    0.2768(15)   1.0        Uiso   0.03213       4
B B3     -0.1304(13)   0.1612(4)    0.3352(15)   1.0        Uiso   0.03213       4
B B4     -0.1747(13)   0.1011(4)    0.2080(15)   1.0        Uiso   0.03213       4
B B5     -0.0719(13)   0.1160(4)    0.0717(15)   1.0        Uiso   0.03213       4
B B6      0.0361(13)   0.1849(4)    0.1145(15)   1.0        Uiso   0.03213       4
B B7      0.1408(13)   0.1608(4)    0.2549(15)   1.0        Uiso   0.03213       4
B B8      0.0382(13)   0.1459(4)    0.3911(15)   1.0        Uiso   0.03213       4
B B9     -0.0700(13)   0.0766(4)    0.3483(15)   1.0        Uiso   0.03213       4
B B10    -0.0341(13)   0.0489(4)    0.1845(15)   1.0        Uiso   0.03213       4
B B11     0.0965(13)   0.1007(4)    0.1269(15)   1.0        Uiso   0.03213       4
B B12     0.0981(13)   0.0764(4)    0.2983(15)   1.0        Uiso   0.03213       4
H H1     -0.1969(13)   0.2154(4)    0.1253(15)   1.0        Uiso   0.06999       4
H H2      0.0010(13)   0.2720(4)    0.3021(15)   1.0        Uiso   0.06999       4
H H3     -0.2154(13)   0.1862(4)    0.3985(15)   1.0        Uiso   0.06999       4
H H4     -0.2891(13)   0.0854(4)    0.1859(15)   1.0        Uiso   0.06999       4
H H5     -0.1202(13)   0.1107(4)   -0.0396(15)   1.0        Uiso   0.06999       4
H H6      0.0615(13)   0.2255(4)    0.0320(15)   1.0        Uiso   0.06999       4
H H7      0.2509(13)   0.1840(4)    0.2734(15)   1.0        Uiso   0.06999       4
H H8      0.0793(13)   0.1585(4)    0.5031(15)   1.0        Uiso   0.06999       4
H H9     -0.1098(13)   0.0381(4)    0.4300(15)   1.0        Uiso   0.06999       4
H H10    -0.0502(13)  -0.0083(4)    0.1469(15)   1.0        Uiso   0.06999       4
H H11     0.1745(13)   0.0795(4)    0.0505(15)   1.0        Uiso   0.06999       4
H H12     0.1810(13)   0.0381(4)    0.3474(15)   1.0        Uiso   0.06999       4
C C13     0.5302(12)   0.1810(4)    0.6178(15)   1.0        Uiso   0.00469       4
B B14     0.6398(12)   0.1620(4)    0.7487(15)   1.0        Uiso   0.03213       4
B B15     0.4966(12)   0.2133(4)    0.7703(15)   1.0        Uiso   0.03213       4
B B16     0.3661(12)   0.1847(4)    0.6565(15)   1.0        Uiso   0.03213       4
B B17     0.4292(12)   0.1158(4)    0.5649(15)   1.0        Uiso   0.03213       4
B B18     0.5982(12)   0.1017(4)    0.6215(15)   1.0        Uiso   0.03213       4
B B19     0.6011(12)   0.0776(4)    0.7922(15)   1.0        Uiso   0.03213       4
B B20     0.5380(12)   0.1468(4)    0.8846(15)   1.0        Uiso   0.03213       4
B B21     0.3677(12)   0.1609(4)    0.8280(15)   1.0        Uiso   0.03213       4
B B22     0.3263(12)   0.1003(4)    0.7000(15)   1.0        Uiso   0.03213       4
B B23     0.4700(12)   0.0489(4)    0.6779(15)   1.0        Uiso   0.03213       4
B B24     0.4325(12)   0.0767(4)    0.8406(15)   1.0        Uiso   0.03213       4
H H13     0.5625(12)   0.2162(4)    0.5419(15)   1.0        Uiso   0.06999       4
H H14     0.7479(12)   0.1881(4)    0.7565(15)   1.0        Uiso   0.06999       4
H H15     0.5124(12)   0.2726(4)    0.7914(15)   1.0        Uiso   0.06999       4
H H16     0.2939(12)   0.2247(4)    0.6000(15)   1.0        Uiso   0.06999       4
H H17     0.3967(12)   0.1108(4)    0.4490(15)   1.0        Uiso   0.06999       4
H H18     0.6787(12)   0.0869(4)    0.5426(15)   1.0        Uiso   0.06999       4
H H19     0.6866(12)   0.0406(4)    0.8398(15)   1.0        Uiso   0.06999       4
H H20     0.5797(12)   0.1592(4)    0.9970(15)   1.0        Uiso   0.06999       4
H H21     0.2867(12)   0.1827(4)    0.9003(15)   1.0        Uiso   0.06999       4
H H22     0.2161(12)   0.0778(4)    0.6802(15)   1.0        Uiso   0.06999       4
H H23     0.4592(12)  -0.0087(4)    0.6409(15)   1.0        Uiso   0.06999       4
H H24     0.3959(12)   0.0365(4)    0.9214(15)   1.0        Uiso   0.06999       4
 
_chemical_formula_sum                  "C H12 B11 K"
_chemical_formula_weight               182.11
_cell_formula_units_Z                  8

# MOLECULAR GEOMETRY

loop_
      _geom_bond_atom_site_label_1
      _geom_bond_atom_site_label_2
      _geom_bond_distance
      _geom_bond_site_symmetry_1
      _geom_bond_site_symmetry_2
      _geom_bond_publ_flag
  K1        B12              3.742(14)  .      1_555  N
  K1        B7               3.379(14)  .      1_555  N
  K1        B11              3.439(15)  .      1_555  N
  K1        H4               2.705(15)  .      1_655  N
  K1        H7               2.766(13)  .      1_555  N
  K1        H11              2.879(15)  .      1_555  N
  K1        H12              3.431(14)  .      1_555  N
  K1        B24              3.325(19)  .      1_554  N
  K1        B24              3.685(11)  .     -1_656  N
  K1        B19              3.522(11)  .     -1_656  N
  K1        B20              3.213(17)  .      1_554  N
  K1        B21              3.669(19)  .      1_554  N
  K1        B23              3.375(12)  .     -1_656  N
  K1        H15              2.870(15)  .     -2_554  N
  K1        H17              2.844(18)  .      1_555  N
  K1        H19              3.026(12)  .     -1_656  N
  K1        H20              2.573(15)  .      1_554  N
  K1        H21              3.450(19)  .      1_554  N
  K1        H23              2.733(14)  .     -1_656  N
  K1        H24              2.792(19)  .      1_554  N
  K1        H24              3.286(12)  .     -1_656  N
  K2        B12              3.323(11)  .     -1_656  N
  K2        B8               3.376(18)  .      1_655  N
  K2        B9               3.414(20)  .      1_655  N
  K2        B9               3.594(11)  .     -1_656  N
  K2        B10              3.166(12)  .     -1_656  N
  K2        H2               2.972(14)  .     -2_655  N
  K2        H5               2.821(19)  .      1_656  N
  K2        H8               2.746(17)  .      1_655  N
  K2        H9               2.807(20)  .      1_655  N
  K2        H9               3.339(12)  .     -1_656  N
  K2        H10              2.536(13)  .     -1_656  N
  K2        H12              2.820(12)  .     -1_656  N
  K2        B14              3.352(13)  .      1_555  N
  K2        B18              3.408(15)  .      1_555  N
  K2        B19              3.564(14)  .      1_555  N
  K2        H14              2.783(12)  .      1_555  N
  K2        H18              2.886(16)  .      1_555  N
  K2        H19              3.145(13)  .      1_555  N
  K2        H22              2.812(14)  .      1_655  N
  C1        B2              1.69756(7)  .      1_555  N
  C1        B3             1.70399(10)  .      1_555  N
  C1        B4              1.69921(4)  .      1_555  N
  C1        B5              1.69447(5)  .      1_555  N
  C1        B6              1.70509(9)  .      1_555  N
  C1        H1            1.088220(30)  .      1_555  N
  B2        B3              1.77206(6)  .      1_555  N
  B2        B6              1.76802(9)  .      1_555  N
  B2        B7              1.76508(7)  .      1_555  N
  B2        B8              1.76956(5)  .      1_555  N
  B2        H2            1.191840(30)  .      1_555  N
  B3        B4              1.77256(6)  .      1_555  N
  B3        B8             1.76788(10)  .      1_555  N
  B3        B9              1.77139(5)  .      1_555  N
  B3        H3              1.19261(5)  .      1_555  N
  B4        B5              1.77541(8)  .      1_555  N
  B4        B9              1.76599(8)  .      1_555  N
  B4        B10             1.76530(7)  .      1_555  N
  B4        H4              1.19021(6)  .      1_555  N
  B5        B6              1.76943(5)  .      1_555  N
  B5        B10             1.76319(5)  .      1_555  N
  B5        B11            1.76417(10)  .      1_555  N
  B5        H5              1.19008(7)  .      1_555  N
  B6        B7              1.76502(8)  .      1_555  N
  B6        B11             1.76478(5)  .      1_555  N
  B6        H6              1.18457(4)  .      1_555  N
  B7        B12             1.77466(5)  .      1_555  N
  B7        B8              1.77241(8)  .      1_555  N
  B7        B11             1.77762(6)  .      1_555  N
  B7        H7              1.19471(6)  .      1_555  N
  B8        B12             1.77474(5)  .      1_555  N
  B8        B9              1.77643(5)  .      1_555  N
  B8        H8              1.19458(7)  .      1_555  N
  B9        B12            1.77701(10)  .      1_555  N
  B9        B10            1.77958(10)  .      1_555  N
  B9        H9              1.19855(4)  .      1_555  N
  B10       B12             1.77602(8)  .      1_555  N
  B10       B11             1.77611(6)  .      1_555  N
  B10       H10           1.194350(30)  .      1_555  N
  B11       B12            1.77666(10)  .      1_555  N
  B11       H11             1.19688(5)  .      1_555  N
  B12       H12             1.20181(4)  .      1_555  N
  C13       B14             1.69731(8)  .      1_555  N
  C13       B15             1.70118(9)  .      1_555  N
  C13       B16            1.70579(10)  .      1_555  N
  C13       B17             1.69659(5)  .      1_555  N
  C13       B18             1.70117(4)  .      1_555  N
  C13       H13             1.08933(4)  .      1_555  N
  B14       B15             1.77192(7)  .      1_555  N
  B14       B18             1.77067(6)  .      1_555  N
  B14       B19             1.76617(5)  .      1_555  N
  B14       B20             1.76568(8)  .      1_555  N
  B14       H14             1.19340(6)  .      1_555  N
  B15       B16             1.77024(7)  .      1_555  N
  B15       B20             1.76839(5)  .      1_555  N
  B15       B21             1.76925(6)  .      1_555  N
  B15       H15           1.195380(30)  .      1_555  N
  B16       B17             1.77050(5)  .      1_555  N
  B16       B21            1.77340(10)  .      1_555  N
  B16       B22             1.76665(5)  .      1_555  N
  B16       H16           1.187510(30)  .      1_555  N
  B17       B18            1.76990(10)  .      1_555  N
  B17       B22             1.76712(8)  .      1_555  N
  B17       B23             1.76555(5)  .      1_555  N
  B17       H17             1.18836(7)  .      1_555  N
  B18       B19            1.76858(10)  .      1_555  N
  B18       B23             1.76528(6)  .      1_555  N
  B18       H18             1.19223(5)  .      1_555  N
  B19       B24            1.77613(10)  .      1_555  N
  B19       B20             1.78011(5)  .      1_555  N
  B19       B23             1.77842(8)  .      1_555  N
  B19       H19             1.19931(4)  .      1_555  N
  B20       B24             1.77619(5)  .      1_555  N
  B20       B21            1.78151(10)  .      1_555  N
  B20       H20             1.19935(7)  .      1_555  N
  B21       B24             1.78114(5)  .      1_555  N
  B21       B22             1.77852(6)  .      1_555  N
  B21       H21             1.19420(5)  .      1_555  N
  B22       B24             1.77218(8)  .      1_555  N
  B22       B23             1.77843(7)  .      1_555  N
  B22       H22             1.19244(6)  .      1_555  N
  B23       B24             1.77351(9)  .      1_555  N
  B23       H23           1.195210(30)  .      1_555  N
  B24       H24             1.20074(4)  .      1_555  N
 
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_2
      _geom_angle_site_symmetry_3
      _geom_angle_publ_flag
  H4        K1        H7                137.8(5)      1_655  .      1_555  N
  H4        K1        H11               154.5(6)      1_655  .      1_555  N
  H4        K1        B24                90.5(5)      1_655  .      1_554  N
  H4        K1        B20                74.2(5)      1_655  .      1_554  N
  H4        K1        H17                99.4(5)      1_655  .      1_555  N
  H4        K1        H19               109.1(4)      1_655  .     -1_656  N
  H4        K1        H20                60.6(6)      1_655  .      1_554  N
  H4        K1        H23                64.8(4)      1_655  .     -1_656  N
  H4        K1        H24                96.5(5)      1_655  .      1_554  N
  H7        K1        H11              66.45(32)      1_555  .      1_555  N
  H7        K1        B24               117.9(4)      1_555  .      1_554  N
  H7        K1        B20               113.6(4)      1_555  .      1_554  N
  H7        K1        H17                56.2(5)      1_555  .      1_555  N
  H7        K1        H19               105.5(4)      1_555  .     -1_656  N
  H7        K1        H20               112.2(4)      1_555  .      1_554  N
  H7        K1        H23               111.8(5)      1_555  .     -1_656  N
  H7        K1        H24               121.2(5)      1_555  .      1_554  N
  H11       K1        B24                66.3(4)      1_555  .      1_554  N
  H11       K1        B20                89.1(4)      1_555  .      1_554  N
  H11       K1        H17               103.2(5)      1_555  .      1_555  N
  H11       K1        H19              59.20(26)      1_555  .     -1_656  N
  H11       K1        H20               107.4(5)      1_555  .      1_554  N
  H11       K1        H23               119.5(4)      1_555  .     -1_656  N
  H11       K1        H24                58.0(5)      1_555  .      1_554  N
  B24       K1        B20              31.46(18)      1_554  .      1_554  N
  B24       K1        H17               169.3(7)      1_554  .      1_555  N
  B24       K1        H19                81.8(4)      1_554  .     -1_656  N
  B24       K1        H20              51.26(33)      1_554  .      1_554  N
  B24       K1        H23               125.6(4)      1_554  .     -1_656  N
  B24       K1        H24              20.34(14)      1_554  .      1_554  N
   B20       K1        H17               156.4(5)      1_554  .      1_555  N
  B20       K1        H19               112.4(4)      1_554  .     -1_656  N
  B20       K1        H20              20.31(16)      1_554  .      1_554  N
  B20       K1        H23               133.2(4)      1_554  .     -1_656  N
  B20       K1        H24              51.35(31)      1_554  .      1_554  N
  H17       K1        H19                91.2(4)      1_555  .     -1_656  N
  H17       K1        H20               137.8(7)      1_555  .      1_554  N
  H17       K1        H23                56.9(4)      1_555  .     -1_656  N
  H17       K1        H24               151.8(5)      1_555  .      1_554  N
  H19       K1        H20               129.4(4)     -1_656  .      1_554  N
  H19       K1        H23              64.55(24)     -1_656  .     -1_656  N
  H19       K1        H24                61.5(5)     -1_656  .      1_554  N
  H20       K1        H23               125.0(5)      1_554  .     -1_656  N
  H20       K1        H24                70.4(4)      1_554  .      1_554  N
  H23       K1        H24               111.1(4)     -1_656  .      1_554  N
  B12       K2        B10              31.65(10)     -1_656  .     -1_656  N
  B12       K2        H5               94.12(33)     -1_656  .      1_656  N
  B12       K2        H8              124.14(34)     -1_656  .      1_655  N
  B12       K2        H9                 69.6(4)     -1_656  .      1_655  N
  B12       K2        H10              51.57(19)     -1_656  .     -1_656  N
  B12       K2        H12               20.54(8)     -1_656  .     -1_656  N
  B12       K2        B14               108.2(4)     -1_656  .      1_555  N
  B12       K2        H14               126.7(4)     -1_656  .      1_555  N
  B12       K2        H18              84.13(33)     -1_656  .      1_555  N
  B12       K2        H19              65.16(27)     -1_656  .      1_555  N
  B12       K2        H22              90.62(32)     -1_656  .      1_655  N
  B10       K2        H5                 79.0(4)     -1_656  .      1_656  N
  B10       K2        H8                121.9(4)     -1_656  .      1_655  N
  B10       K2        H9                 94.1(4)     -1_656  .      1_655  N
  B10       K2        H10               20.63(9)     -1_656  .     -1_656  N
  B10       K2        H12              51.66(18)     -1_656  .     -1_656  N
  B10       K2        B14               123.1(4)     -1_656  .      1_555  N
  B10       K2        H14               134.2(5)     -1_656  .      1_555  N
  B10       K2        H18               114.9(4)     -1_656  .      1_555  N
  B10       K2        H19              76.54(29)     -1_656  .      1_555  N
  B10       K2        H22              69.21(32)     -1_656  .      1_655  N
  H5        K2        H8                136.4(6)      1_656  .      1_655  N
  H5        K2        H9                154.7(7)      1_656  .      1_655  N
  H5        K2        H10                64.8(4)      1_656  .     -1_656  N
  H5        K2        H12                98.2(4)      1_656  .     -1_656  N
  H5        K2        B14                63.1(5)      1_656  .      1_555  N
  H5        K2        H14                60.2(5)      1_656  .      1_555  N
  H5        K2        H18               105.7(6)      1_656  .      1_555  N
  H5        K2        H19                51.5(5)      1_656  .      1_555  N
  H5        K2        H22               107.2(5)      1_656  .      1_655  N
  H8        K2        H9                 67.6(4)      1_655  .      1_655  N
  H8        K2        H10               121.0(5)      1_655  .     -1_656  N
  H8        K2        H12               125.0(4)      1_655  .     -1_656  N
  H8        K2        B14               114.8(4)      1_655  .      1_555  N
  H8        K2        H14               102.7(4)      1_655  .      1_555  N
  H8        K2        H18                98.8(4)      1_655  .      1_555  N
  H8        K2        H19               158.9(4)      1_655  .      1_555  N
  H8        K2        H22                57.9(6)      1_655  .      1_655  N
  H9        K2        H10               113.4(4)      1_655  .     -1_656  N
  H9        K2        H12                59.8(5)      1_655  .     -1_656  N
  H9        K2        B14               102.6(5)      1_655  .      1_555  N
  H9        K2        H14               113.6(4)      1_655  .      1_555  N
  H9        K2        H18                55.0(4)      1_655  .      1_555  N
  H9        K2        H19               103.2(5)      1_655  .      1_555  N
  H9        K2        H22                92.6(5)      1_655  .      1_655  N
  H10       K2        H12              70.62(27)     -1_656  .     -1_656  N
  H10       K2        B14               121.4(5)     -1_656  .      1_555  N
  H10       K2        H14               124.7(5)     -1_656  .      1_555  N
  H10       K2        H18               131.4(5)     -1_656  .      1_555  N
  H10       K2        H19                79.9(4)     -1_656  .      1_555  N
  H10       K2        H22                63.2(4)     -1_656  .      1_655  N
  H12       K2        B14                92.0(4)     -1_656  .      1_555  N
  H12       K2        H14               111.6(5)     -1_656  .      1_555  N
  H12       K2        H18              63.61(31)     -1_656  .      1_555  N
  H12       K2        H19              55.97(29)     -1_656  .      1_555  N
  H12       K2        H22               108.3(4)     -1_656  .      1_655  N
  B14       K2        H14              19.78(10)      1_555  .      1_555  N
  B14       K2        H18              48.19(22)      1_555  .      1_555  N
  B14       K2        H19              46.87(19)      1_555  .      1_555  N
  B14       K2        H22               159.0(4)      1_555  .      1_655  N
  H14       K2        H18              63.23(30)      1_555  .      1_555  N
  H14       K2        H19              62.51(27)      1_555  .      1_555  N
  H14       K2        H22               139.3(5)      1_555  .      1_655  N
  H18       K2        H19              61.71(28)      1_555  .      1_555  N
  H18       K2        H22               146.9(5)      1_555  .      1_655  N
  H19       K2        H22               143.1(5)      1_555  .      1_655  N
  B2        C1        B3             62.7923(29)      1_555  .      1_555  N
  B2        C1        B4            114.8445(21)      1_555  .      1_555  N
  B2        C1        B5            114.7313(31)      1_555  .      1_555  N
  B2        C1        B6               62.611(4)      1_555  .      1_555  N
  B2        C1        H1            117.9132(27)      1_555  .      1_555  N
  B3        C1        B4              62.7786(6)      1_555  .      1_555  N
  B3        C1        B5            115.1181(26)      1_555  .      1_555  N
  B3        C1        B6            114.8516(21)      1_555  .      1_555  N
  B3        C1        H1            117.7410(20)      1_555  .      1_555  N
  B4        C1        B5             63.0878(26)      1_555  .      1_555  N
  B4        C1        B6             115.0440(9)      1_555  .      1_555  N
  B4        C1        H1            117.4321(28)      1_555  .      1_555  N
  B5        C1        B6             62.7291(15)      1_555  .      1_555  N
  B5        C1        H1            117.2621(30)      1_555  .      1_555  N
  B6        C1        H1            117.5365(30)      1_555  .      1_555  N
  B7        B12       B8             59.9145(26)      1_555  .      1_555  N
  B7        B12       B9            108.0490(10)      1_555  .      1_555  N
  B7        B12       B10           107.9724(19)      1_555  .      1_555  N
  B7        B12       B11             60.0732(5)      1_555  .      1_555  N
  B7        B12       H12           121.0977(26)      1_555  .      1_555  N
  B8        B12       B9             60.0207(13)      1_555  .      1_555  N
  B8        B12       B10           107.9900(31)      1_555  .      1_555  N
  B8        B12       B11           108.0434(27)      1_555  .      1_555  N
  B8        B12       H12           120.9921(29)      1_555  .      1_555  N
  B9        B12       B10              60.114(4)      1_555  .      1_555  N
  B9        B12       B11           108.2155(22)      1_555  .      1_555  N
  B9        B12       H12           121.7509(28)      1_555  .      1_555  N
  B10       B12       B11            59.9914(28)      1_555  .      1_555  N
  B10       B12       H12           122.5970(25)      1_555  .      1_555  N
  B11       B12       H12           121.9792(18)      1_555  .      1_555  N
  C1        B2        B3             58.7812(35)      1_555  .      1_555  N
  C1        B2        B6             58.9031(33)      1_555  .      1_555  N
  C1        B2        B7            104.6774(33)      1_555  .      1_555  N
  C1        B2        B8            104.5244(27)      1_555  .      1_555  N
  C1        B2        H2            119.9371(10)      1_555  .      1_555  N
  B3        B2        B6            108.4876(21)      1_555  .      1_555  N
  B3        B2        B7            108.2455(33)      1_555  .      1_555  N
  B3        B2        B8             59.8905(27)      1_555  .      1_555  N
  B3        B2        H2            119.3724(18)      1_555  .      1_555  N
  B6        B2        B7             59.9426(16)      1_555  .      1_555  N
  B6        B2        B8            108.1846(32)      1_555  .      1_555  N
  B6        B2        H2           119.77530(30)      1_555  .      1_555  N
  B7        B2        B8             60.1905(21)      1_555  .      1_555  N
  B7        B2        H2            126.3494(18)      1_555  .      1_555  N
  B8        B2        H2            126.1651(27)      1_555  .      1_555  N
  C1        B3        B2             58.4265(16)      1_555  .      1_555  N
  C1        B3        B4             58.4788(28)      1_555  .      1_555  N
  C1        B3        B8            104.3262(24)      1_555  .      1_555  N
  C1        B3        B9             104.2798(9)      1_555  .      1_555  N
  C1        B3        H3            119.7979(23)      1_555  .      1_555  N
  B2        B3        B4            107.7076(29)      1_555  .      1_555  N
  B2        B3        B8             59.9845(30)      1_555  .      1_555  N
  B2        B3        B9            108.0726(28)      1_555  .      1_555  N
  B2        B3        H3            119.6174(27)      1_555  .      1_555  N
  B4        B3        B8            107.9028(17)      1_555  .      1_555  N
  B4        B3        B9             59.7768(22)      1_555  .      1_555  N
  B4        B3        H3            119.9003(30)      1_555  .      1_555  N
  B8        B3        B9              60.2543(6)      1_555  .      1_555  N
  B8        B3        H3            126.5609(34)      1_555  .      1_555  N
  B9        B3        H3            126.6811(13)      1_555  .      1_555  N
  C1        B4        B3             58.7426(28)      1_555  .      1_555  N
  C1        B4        B5              58.3257(7)      1_555  .      1_555  N
  C1        B4        B9            104.7143(19)      1_555  .      1_555  N
  C1        B4        B10           104.3220(28)      1_555  .      1_555  N
  C1        B4        H4             120.0500(8)      1_555  .      1_555  N
  B3        B4        B5            107.8761(33)      1_555  .      1_555  N
  B3        B4        B9             60.0787(27)      1_555  .      1_555  N
  B3        B4        B10           108.3729(26)      1_555  .      1_555  N
  B3        B4        H4            120.2267(13)      1_555  .      1_555  N
  B5        B4        B9              108.146(4)      1_555  .      1_555  N
  B5        B4        B10            59.7315(22)      1_555  .      1_555  N
  B5        B4        H4            119.3694(33)      1_555  .      1_555  N
  B9        B4        B10            60.5228(30)      1_555  .      1_555  N
  B9        B4        H4            126.4625(21)      1_555  .      1_555  N
  B10       B4        H4            125.8292(28)      1_555  .      1_555  N
  C1        B5        B4             58.5865(22)      1_555  .      1_555  N
  C1        B5        B6             58.9292(28)      1_555  .      1_555  N
  C1        B5        B10             104.614(4)      1_555  .      1_555  N
  C1        B5        B11           104.8362(23)      1_555  .      1_555  N
  C1        B5        H5            119.0809(25)      1_555  .      1_555  N
  B4        B5        B6            108.2215(28)      1_555  .      1_555  N
  B4        B5        B10            59.8493(26)      1_555  .      1_555  N
  B4        B5        B11             108.284(4)      1_555  .      1_555  N
  B4        B5        H5              118.727(4)      1_555  .      1_555  N
  B6        B5        B10           108.3351(27)      1_555  .      1_555  N
  B6        B5        B11            59.9244(23)      1_555  .      1_555  N
  B6        B5        H5            120.0711(13)      1_555  .      1_555  N
  B10       B5        B11            60.4669(12)      1_555  .      1_555  N
  B10       B5        H5            126.2659(22)      1_555  .      1_555  N
  B11       B5        H5            127.1891(16)      1_555  .      1_555  N
  C1        B6        B2             58.4863(17)      1_555  .      1_555  N
  C1        B6        B5             58.3417(22)      1_555  .      1_555  N
  C1        B6        B7              104.362(4)      1_555  .      1_555  N
  C1        B6        B11           104.3597(15)      1_555  .      1_555  N
  C1        B6        H6            119.8289(14)      1_555  .      1_555  N
  B2        B6        B5            107.7066(19)      1_555  .      1_555  N
  B2        B6        B7             59.9458(35)      1_555  .      1_555  N
  B2        B6        B11           108.2834(16)      1_555  .      1_555  N
  B2        B6        H6            119.4239(29)      1_555  .      1_555  N
  B5        B6        B7            108.0865(23)      1_555  .      1_555  N
  B5        B6        B11            59.8898(29)      1_555  .      1_555  N
  B5        B6        H6            120.0290(28)      1_555  .      1_555  N
  B7        B6        B11            60.4775(11)      1_555  .      1_555  N
  B7        B6        H6            126.3600(29)      1_555  .      1_555  N
  B11       B6        H6            126.6013(19)      1_555  .      1_555  N
  B12       B7        B2            107.9087(26)      1_555  .      1_555  N
  B12       B7        B6            107.8599(17)      1_555  .      1_555  N
  B12       B7        B8              60.0452(5)      1_555  .      1_555  N
  B12       B7        B11            60.0193(29)      1_555  .      1_555  N
  B12       B7        H7             123.5056(8)      1_555  .      1_555  N
  B2        B7        B6             60.1116(29)      1_555  .      1_555  N
  B2        B7        B8             60.0300(22)      1_555  .      1_555  N
  B2        B7        B11           107.8416(26)      1_555  .      1_555  N
  B2        B7        H7            119.4980(32)      1_555  .      1_555  N
  B6        B7        B8              108.191(4)      1_555  .      1_555  N
  B6        B7        B11            59.7547(26)      1_555  .      1_555  N
  B6        B7        H7            121.1650(23)      1_555  .      1_555  N
  B8        B7        B11           108.1045(33)      1_555  .      1_555  N
  B8        B7        H7            120.6832(31)      1_555  .      1_555  N
  B11       B7        H7            123.7254(14)      1_555  .      1_555  N
  B12       B8        B2              107.706(4)      1_555  .      1_555  N
  B12       B8        B3            107.9780(22)      1_555  .      1_555  N
  B12       B8        B7             60.0403(21)      1_555  .      1_555  N
  B12       B8        B9             60.0529(29)      1_555  .      1_555  N
  B12       B8        H8            122.6555(22)      1_555  .      1_555  N
  B2        B8        B3             60.1250(12)      1_555  .      1_555  N
  B2        B8        B7             59.7794(27)      1_555  .      1_555  N
  B2        B8        B9            107.9593(27)      1_555  .      1_555  N
  B2        B8        H8            120.0604(26)      1_555  .      1_555  N
  B3        B8        B7              108.105(4)      1_555  .      1_555  N
  B3        B8        B9             59.9709(23)      1_555  .      1_555  N
  B3        B8        H8            122.0285(16)      1_555  .      1_555  N
  B7        B8        B9            108.1747(28)      1_555  .      1_555  N
  B7        B8        H8              120.109(4)      1_555  .      1_555  N
  B9        B8        H8            123.7166(11)      1_555  .      1_555  N
  B12       B9        B3            107.7216(13)      1_555  .      1_555  N
  B12       B9        B4              107.681(4)      1_555  .      1_555  N
  B12       B9        B8             59.9264(23)      1_555  .      1_555  N
  B12       B9        B10            59.9154(17)      1_555  .      1_555  N
  B12       B9        H9            122.9795(14)      1_555  .      1_555  N
  B3        B9        B4             60.1445(11)      1_555  .      1_555  N
  B3        B9        B8             59.7748(29)      1_555  .      1_555  N
  B3        B9        B10           107.7886(16)      1_555  .      1_555  N
  B3        B9        H9            121.3451(20)      1_555  .      1_555  N
  B4        B9        B8            107.8140(23)      1_555  .      1_555  N
  B4        B9        B10            59.7193(35)      1_555  .      1_555  N
  B4        B9        H9            120.5287(33)      1_555  .      1_555  N
  B8        B9        B10           107.7576(19)      1_555  .      1_555  N
  B8        B9        H9            122.8913(28)      1_555  .      1_555  N
  B10       B9        H9            121.5470(28)      1_555  .      1_555  N
  B12       B10       B4            107.7553(33)      1_555  .      1_555  N
  B12       B10       B5            107.7446(25)      1_555  .      1_555  N
  B12       B10       B9             59.9705(34)      1_555  .      1_555  N
  B12       B10       B11            60.0222(35)      1_555  .      1_555  N
  B12       B10       H10            124.7365(7)      1_555  .      1_555  N
  B4        B10       B5             60.4192(21)      1_555  .      1_555  N
  B4        B10       B9             59.7579(16)      1_555  .      1_555  N
  B4        B10       B11           108.2023(33)      1_555  .      1_555  N
  B4        B10       H10           119.7671(23)      1_555  .      1_555  N
  B5        B10       B9            108.0850(32)      1_555  .      1_555  N
  B5        B10       B11            59.7938(27)      1_555  .      1_555  N
  B5        B10       H10           119.0128(30)      1_555  .      1_555  N
  B9        B10       B11           108.1256(20)      1_555  .      1_555  N
  B9        B10       H10            123.2102(6)      1_555  .      1_555  N
  B11       B10       H10           121.8064(18)      1_555  .      1_555  N
  B12       B11       B5            107.6729(22)      1_555  .      1_555  N
  B12       B11       B6            107.7812(10)      1_555  .      1_555  N
  B12       B11       B7             59.9075(30)      1_555  .      1_555  N
  B12       B11       B10            59.9864(18)      1_555  .      1_555  N
  B12       B11       H11           123.3265(26)      1_555  .      1_555  N
  B5        B11       B6              60.1859(6)      1_555  .      1_555  N
  B5        B11       B7            107.7592(17)      1_555  .      1_555  N
  B5        B11       B10            59.7393(30)      1_555  .      1_555  N
  B5        B11       H11             120.216(4)      1_555  .      1_555  N
  B6        B11       B7             59.7678(22)      1_555  .      1_555  N
  B6        B11       B10           107.9647(28)      1_555  .      1_555  N
  B6        B11       H11           121.0212(14)      1_555  .      1_555  N
  B7        B11       B10           107.8370(29)      1_555  .      1_555  N
  B7        B11       H11           123.1152(30)      1_555  .      1_555  N
  B10       B11       H11           121.4507(25)      1_555  .      1_555  N
  B14       C13       B15            62.8501(35)      1_555  .      1_555  N
  B14       C13       B16             114.783(4)      1_555  .      1_555  N
  B14       C13       B17           114.7362(22)      1_555  .      1_555  N
  B14       C13       B18            62.8010(14)      1_555  .      1_555  N
  B14       C13       H13           118.1986(33)      1_555  .      1_555  N
  B15       C13       B16            62.6097(16)      1_555  .      1_555  N
  B15       C13       B17           114.6046(20)      1_555  .      1_555  N
  B15       C13       B18           114.9433(17)      1_555  .      1_555  N
  B15       C13       H13           117.8362(30)      1_555  .      1_555  N
  B16       C13       B17            62.7135(24)      1_555  .      1_555  N
  B16       C13       B18           114.9101(13)      1_555  .      1_555  N
  B16       C13       H13           117.1975(15)      1_555  .      1_555  N
  B17       C13       B18            62.7854(30)      1_555  .      1_555  N
  B17       C13       H13           117.3140(30)      1_555  .      1_555  N
  B18       C13       H13           117.7078(22)      1_555  .      1_555  N
  B19       B24       B20            60.1472(22)      1_555  .      1_555  N
  B19       B24       B21           108.4697(14)      1_555  .      1_555  N
  B19       B24       B22             108.358(4)      1_555  .      1_555  N
  B19       B24       B23            60.1343(17)      1_555  .      1_555  N
  B19       B24       H24           121.2379(13)      1_555  .      1_555  N
  B20       B24       B21            60.1059(30)      1_555  .      1_555  N
  B20       B24       B22           108.1037(22)      1_555  .      1_555  N
  B20       B24       B23           108.2285(19)      1_555  .      1_555  N
  B20       B24       H24           122.9191(28)      1_555  .      1_555  N
  B21       B24       B22            60.0687(11)      1_555  .      1_555  N
  B21       B24       B23           108.4249(17)      1_555  .      1_555  N
  B21       B24       H24           122.4201(21)      1_555  .      1_555  N
  B22       B24       B23            60.2084(35)      1_555  .      1_555  N
  B22       B24       H24           120.9368(32)      1_555  .      1_555  N
  B23       B24       H24           120.1163(28)      1_555  .      1_555  N
  C13       B14       B15            58.6816(30)      1_555  .      1_555  N
  C13       B14       B18            58.7062(25)      1_555  .      1_555  N
  C13       B14       B19           104.8394(16)      1_555  .      1_555  N
  C13       B14       B20             104.806(5)      1_555  .      1_555  N
  C13       B14       H14           119.7373(26)      1_555  .      1_555  N
  B15       B14       B18           108.1429(25)      1_555  .      1_555  N
  B15       B14       B19           108.4327(25)      1_555  .      1_555  N
  B15       B14       B20            59.9843(22)      1_555  .      1_555  N
  B15       B14       H14           118.7004(32)      1_555  .      1_555  N
  B18       B14       B19            60.0058(29)      1_555  .      1_555  N
  B18       B14       B20           108.4313(33)      1_555  .      1_555  N
  B18       B14       H14           120.5679(16)      1_555  .      1_555  N
  B19       B14       B20             60.5321(5)      1_555  .      1_555  N
  B19       B14       H14            126.7260(8)      1_555  .      1_555  N
  B20       B14       H14           125.4869(27)      1_555  .      1_555  N
  C13       B15       B14            58.4683(16)      1_555  .      1_555  N
  C13       B15       B16            58.8227(33)      1_555  .      1_555  N
  C13       B15       B20           104.5248(34)      1_555  .      1_555  N
  C13       B15       B21           104.9456(22)      1_555  .      1_555  N
  C13       B15       H15            119.4121(7)      1_555  .      1_555  N
  B14       B15       B16           108.0563(33)      1_555  .      1_555  N
  B14       B15       B20            59.8328(21)      1_555  .      1_555  N
  B14       B15       B21           108.3183(33)      1_555  .      1_555  N
  B14       B15       H15           118.5148(23)      1_555  .      1_555  N
  B16       B15       B20           108.3887(26)      1_555  .      1_555  N
  B16       B15       B21            60.1368(35)      1_555  .      1_555  N
  B16       B15       H15            120.5595(4)      1_555  .      1_555  N
  B20       B15       B21            60.4752(27)      1_555  .      1_555  N
  B20       B15       H15           125.7966(25)      1_555  .      1_555  N
  B21       B15       H15           127.1010(14)      1_555  .      1_555  N
  C13       B16       B15            58.5675(35)      1_555  .      1_555  N
  C13       B16       B17            58.3890(12)      1_555  .      1_555  N
  C13       B16       B21           104.5707(21)      1_555  .      1_555  N
  C13       B16       B22           104.3478(10)      1_555  .      1_555  N
  C13       B16       H16           118.9701(26)      1_555  .      1_555  N
  B15       B16       B17           107.7152(32)      1_555  .      1_555  N
  B15       B16       B21            59.9042(28)      1_555  .      1_555  N
  B15       B16       B22           107.9508(19)      1_555  .      1_555  N
  B15       B16       H16           119.8819(25)      1_555  .      1_555  N
  B17       B16       B21           108.2021(27)      1_555  .      1_555  N
  B17       B16       B22            59.9457(26)      1_555  .      1_555  N
  B17       B16       H16           119.0696(32)      1_555  .      1_555  N
  B21       B16       B22             60.3173(4)      1_555  .      1_555  N
  B21       B16       H16           127.2660(17)      1_555  .      1_555  N
  B22       B16       H16           126.9413(24)      1_555  .      1_555  N
  C13       B17       B16            58.8975(30)      1_555  .      1_555  N
  C13       B17       B18            58.7340(22)      1_555  .      1_555  N
  C13       B17       B22           104.7159(30)      1_555  .      1_555  N
  C13       B17       B23           104.7092(28)      1_555  .      1_555  N
  C13       B17       H17           119.3746(11)      1_555  .      1_555  N
  B16       B17       B18           108.4266(23)      1_555  .      1_555  N
  B16       B17       B22            59.9191(21)      1_555  .      1_555  N
  B16       B17       B23             108.459(4)      1_555  .      1_555  N
  B16       B17       H17           118.7892(22)      1_555  .      1_555  N
  B18       B17       B22             108.317(4)      1_555  .      1_555  N
  B18       B17       B23            59.9086(12)      1_555  .      1_555  N
  B18       B17       H17           119.9968(17)      1_555  .      1_555  N
  B22       B17       B23            60.4535(27)      1_555  .      1_555  N
  B22       B17       H17             126.180(4)      1_555  .      1_555  N
  B23       B17       H17           126.8575(21)      1_555  .      1_555  N
  C13       B18       B14            58.4928(21)      1_555  .      1_555  N
  C13       B18       B17             58.4806(9)      1_555  .      1_555  N
  C13       B18       B19           104.5711(12)      1_555  .      1_555  N
  C13       B18       B23           104.5263(30)      1_555  .      1_555  N
  C13       B18       H18           119.5310(14)      1_555  .      1_555  N
  B14       B18       B17           107.6590(17)      1_555  .      1_555  N
  B14       B18       B19            59.8707(29)      1_555  .      1_555  N
  B14       B18       B23           108.0508(29)      1_555  .      1_555  N
  B14       B18       H18           119.9437(30)      1_555  .      1_555  N
  B17       B18       B19           108.1828(22)      1_555  .      1_555  N
  B17       B18       B23            59.9232(30)      1_555  .      1_555  N
  B17       B18       H18             119.540(4)      1_555  .      1_555  N
  B19       B18       B23            60.4306(18)      1_555  .      1_555  N
  B19       B18       H18           126.6383(26)      1_555  .      1_555  N
  B23       B18       H18           126.4711(22)      1_555  .      1_555  N
  B24       B19       B14            107.4698(9)      1_555  .      1_555  N
  B24       B19       B18           107.5388(22)      1_555  .      1_555  N
  B24       B19       B20            59.9280(14)      1_555  .      1_555  N
  B24       B19       B23              59.860(4)      1_555  .      1_555  N
  B24       B19       H19           123.3519(28)      1_555  .      1_555  N
  B14       B19       B18             60.1235(4)      1_555  .      1_555  N
  B14       B19       B20            59.7204(26)      1_555  .      1_555  N
  B14       B19       B23           107.6669(19)      1_555  .      1_555  N
  B14       B19       H19           120.5603(26)      1_555  .      1_555  N
  B18       B19       B20           107.8802(27)      1_555  .      1_555  N
  B18       B19       B23            59.6930(27)      1_555  .      1_555  N
  B18       B19       H19           121.0997(18)      1_555  .      1_555  N
  B20       B19       B23           107.8364(31)      1_555  .      1_555  N
  B20       B19       H19           121.6522(29)      1_555  .      1_555  N
  B23       B19       H19           122.8415(25)      1_555  .      1_555  N
  B24       B20       B14           107.4887(28)      1_555  .      1_555  N
  B24       B20       B15           107.5634(27)      1_555  .      1_555  N
  B24       B20       B19            59.9247(29)      1_555  .      1_555  N
  B24       B20       B21            60.0849(23)      1_555  .      1_555  N
  B24       B20       H20           123.9146(11)      1_555  .      1_555  N
  B14       B20       B15            60.1828(27)      1_555  .      1_555  N
  B14       B20       B19            59.7475(21)      1_555  .      1_555  N
  B14       B20       B21             108.049(4)      1_555  .      1_555  N
  B14       B20       H20             120.039(4)      1_555  .      1_555  N
  B15       B20       B19             107.967(4)      1_555  .      1_555  N
  B15       B20       B21            59.7865(12)      1_555  .      1_555  N
  B15       B20       H20           120.6327(26)      1_555  .      1_555  N
  B19       B20       B21           108.2755(23)      1_555  .      1_555  N
  B19       B20       H20           121.7244(22)      1_555  .      1_555  N
  B21       B20       H20           122.6114(16)      1_555  .      1_555  N
  B24       B21       B15           107.3071(29)      1_555  .      1_555  N
  B24       B21       B16           107.2987(10)      1_555  .      1_555  N
  B24       B21       B20             59.8092(7)      1_555  .      1_555  N
  B24       B21       B22            59.7159(22)      1_555  .      1_555  N
  B24       B21       H21           123.1342(14)      1_555  .      1_555  N
  B15       B21       B16            59.9590(18)      1_555  .      1_555  N
  B15       B21       B20            59.7383(30)      1_555  .      1_555  N
  B15       B21       B22           107.4683(29)      1_555  .      1_555  N
  B15       B21       H21           121.1659(25)      1_555  .      1_555  N
  B16       B21       B20           107.6636(23)      1_555  .      1_555  N
  B16       B21       B22            59.6532(29)      1_555  .      1_555  N
  B16       B21       H21           121.3215(26)      1_555  .      1_555  N
  B20       B21       B22           107.5876(17)      1_555  .      1_555  N
  B20       B21       H21             122.022(4)      1_555  .      1_555  N
  B22       B21       H21           122.5025(30)      1_555  .      1_555  N
  B24       B22       B16           107.9929(16)      1_555  .      1_555  N
  B24       B22       B17             107.603(4)      1_555  .      1_555  N
  B24       B22       B21            60.2154(26)      1_555  .      1_555  N
  B24       B22       B23            59.9328(30)      1_555  .      1_555  N
  B24       B22       H22           122.5375(22)      1_555  .      1_555  N
  B16       B22       B17             60.1352(5)      1_555  .      1_555  N
  B16       B22       B21            60.0295(29)      1_555  .      1_555  N
  B16       B22       B23           108.0544(25)      1_555  .      1_555  N
  B16       B22       H22            121.8080(8)      1_555  .      1_555  N
  B17       B22       B21           108.1239(33)      1_555  .      1_555  N
  B17       B22       B23            59.7293(22)      1_555  .      1_555  N
  B17       B22       H22           120.5791(31)      1_555  .      1_555  N
  B21       B22       B23           108.3223(25)      1_555  .      1_555  N
  B21       B22       H22           122.8657(14)      1_555  .      1_555  N
  B23       B22       H22           120.7063(31)      1_555  .      1_555  N
  B24       B23       B17           107.6144(32)      1_555  .      1_555  N
  B24       B23       B18           107.8004(21)      1_555  .      1_555  N
  B24       B23       B19            60.0058(34)      1_555  .      1_555  N
  B24       B23       B22            59.8588(16)      1_555  .      1_555  N
  B24       B23       H23            123.6898(4)      1_555  .      1_555  N
  B17       B23       B18            60.1683(27)      1_555  .      1_555  N
  B17       B23       B19           107.9377(26)      1_555  .      1_555  N
  B17       B23       B22            59.8172(21)      1_555  .      1_555  N
  B17       B23       H23           119.7745(30)      1_555  .      1_555  N
  B18       B23       B19            59.8764(35)      1_555  .      1_555  N
  B18       B23       B22           108.0174(33)      1_555  .      1_555  N
  B18       B23       H23           120.9073(19)      1_555  .      1_555  N
  B19       B23       B22           107.9777(33)      1_555  .      1_555  N
  B19       B23       H23            123.2933(9)      1_555  .      1_555  N
  B22       B23       H23           121.2496(21)      1_555  .      1_555  N

loop_ _atom_type_symbol
      _atom_type_number_in_cell
      _atom_type_scat_dispersion_real
      _atom_type_scat_dispersion_imag
      _atom_type_scat_Cromer_Mann_a1
      _atom_type_scat_Cromer_Mann_a2
      _atom_type_scat_Cromer_Mann_a3
      _atom_type_scat_Cromer_Mann_a4
      _atom_type_scat_Cromer_Mann_b1
      _atom_type_scat_Cromer_Mann_b2
      _atom_type_scat_Cromer_Mann_b3
      _atom_type_scat_Cromer_Mann_b4
      _atom_type_scat_Cromer_Mann_c
      _atom_type_scat_source
  K          8.0    0.000    0.000
 8.21860 12.7949 7.43980 0.77480 1.05190 213.187 0.86590 41.6841 1.42280 
  International_Tables_Vol_C
  C          8.0    0.000    0.000
 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500 51.6512 0.21560 
  International_Tables_Vol_C
  B         88.0    0.000    0.000
 2.05450 23.2185 1.33260 1.02100 1.09790 60.3498 0.70680 0.14030 -0.1932 
  International_Tables_Vol_C
  H         96.0    0.000    0.000
 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081 57.7997 0.00304 
  International_Tables_Vol_C
_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       0.99
_diffrn_radiation_wavelength           0.45236
_diffrn_measurement_device_type        synchrotron
_diffrn_ambient_temperature           298
_pd_proc_ls_prof_R_factor              0.0166
_pd_proc_ls_prof_wR_factor             0.0219
_pd_proc_ls_prof_wR_expected           0.0226
_refine_ls_R_Fsqd_factor               0.06242
_refine_ls_shift/su_max                0.04
_refine_ls_shift/su_mean               0.02
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           18
_refine_ls_goodness_of_fit_all         0.97
_refine_ls_number_restraints           0
_refine_ls_matrix_type                 full
_exptl_absorpt_correction_T_min        1.00000
_exptl_absorpt_correction_T_max        1.00000
_gsas_exptl_extinct_corr_T_min         1.00000
_gsas_exptl_extinct_corr_T_max         1.00000
_pd_proc_ls_peak_cutoff 0.00100
_pd_proc_info_datetime                 2019-03-26T11:47:36
_pd_calc_method                        "Rietveld Refinement"
_pd_meas_2theta_range_min              0.36
_pd_meas_2theta_range_max              18.6027
_pd_meas_2theta_range_inc              0.0073
_pd_proc_2theta_range_min              0.36596
_pd_proc_2theta_range_max              18.60866
_pd_proc_2theta_range_inc              0.0073
_pd_meas_number_of_points              2500
_pd_proc_number_of_points              2500
_reflns_number_total                   708
_reflns_limit_h_min                    0
_reflns_limit_h_max                    7
_reflns_limit_k_min                    0
_reflns_limit_k_max                    14
_reflns_limit_l_min                    -7
_reflns_limit_l_max                    7
_reflns_d_resolution_high              1.414
_reflns_d_resolution_low               9.963
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
