data_KCB11H12_122K_publ

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2019-03-26T10:58

_pd_phase_name                         KCB11B12HT_122K
_cell_length_a                         9.8966(5)
_cell_length_b                         19.4811(5)
_cell_length_c                         9.8964(6)
_cell_angle_alpha                      90.0
_cell_angle_beta                       93.5453(21)
_cell_angle_gamma                      90.0
_cell_volume                           1904.34(13)
_cell_measurement_temperature          122
_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      0.4380(9)    0.0964(5)    0.1674(7)    1.0        Uiso   0.03136       4
K K2      0.9369(9)    0.0921(5)    0.6867(7)    1.0        Uiso   0.02112       4
C C1     -0.1224(14)   0.1825(9)    0.1677(12)   1.0        Uiso   0.01275       4
B B2      0.0009(14)   0.2154(9)    0.2758(12)   1.0        Uiso   0.01275       4
B B3     -0.1307(14)   0.1640(9)    0.3353(12)   1.0        Uiso   0.01275       4
B B4     -0.1761(14)   0.1027(9)    0.2083(12)   1.0        Uiso   0.01275       4
B B5     -0.0723(14)   0.1167(9)    0.0708(12)   1.0        Uiso   0.01275       4
B B6      0.0374(14)   0.1862(9)    0.1129(12)   1.0        Uiso   0.01275       4
B B7      0.1428(14)   0.1624(9)    0.2555(12)   1.0        Uiso   0.01275       4
B B8      0.0393(14)   0.1485(9)    0.3928(12)   1.0        Uiso   0.01275       4
B B9     -0.0706(14)   0.0786(9)    0.3508(12)   1.0        Uiso   0.01275       4
B B10    -0.0348(14)   0.0494(9)    0.1864(12)   1.0        Uiso   0.01275       4
B B11     0.0974(14)   0.1010(9)    0.1277(12)   1.0        Uiso   0.01275       4
B B12     0.0989(14)   0.0775(9)    0.3012(12)   1.0        Uiso   0.01275       4
H H1     -0.1973(14)   0.2178(9)    0.1220(12)   1.0        Uiso   0.015         4
H H2      0.0030(14)   0.2754(9)    0.2999(12)   1.0        Uiso   0.015         4
H H3     -0.2161(14)   0.1899(9)    0.3982(12)   1.0        Uiso   0.015         4
H H4     -0.2916(14)   0.0871(9)    0.1858(12)   1.0        Uiso   0.015         4
H H5     -0.1211(14)   0.1108(9)   -0.0416(12)   1.0        Uiso   0.015         4
H H6      0.0634(14)   0.2266(9)    0.0289(12)   1.0        Uiso   0.015         4
H H7      0.2541(14)   0.1856(9)    0.2742(12)   1.0        Uiso   0.015         4
H H8      0.0809(14)   0.1617(9)    0.5057(12)   1.0        Uiso   0.015         4
H H9     -0.1112(14)   0.0403(9)    0.4340(12)   1.0        Uiso   0.015         4
H H10    -0.0516(14)  -0.0085(9)    0.1497(12)   1.0        Uiso   0.015         4
H H11     0.1759(14)   0.0788(9)    0.0514(12)   1.0        Uiso   0.015         4
H H12     0.1821(14)   0.0389(9)    0.3519(12)   1.0        Uiso   0.015         4
C C13     0.5313(13)   0.1812(9)    0.6131(12)   1.0        Uiso   0.01275       4
B B14     0.6419(13)   0.1629(9)    0.7461(12)   1.0        Uiso   0.01275       4
B B15     0.4967(13)   0.2142(9)    0.7663(12)   1.0        Uiso   0.01275       4
B B16     0.3656(13)   0.1845(9)    0.6512(12)   1.0        Uiso   0.01275       4
B B17     0.4304(13)   0.1148(9)    0.5601(12)   1.0        Uiso   0.01275       4
B B18     0.6010(13)   0.1014(9)    0.6182(12)   1.0        Uiso   0.01275       4
B B19     0.6041(13)   0.0776(9)    0.7909(12)   1.0        Uiso   0.01275       4
B B20     0.5394(13)   0.1476(9)    0.8827(12)   1.0        Uiso   0.01275       4
B B21     0.3675(13)   0.1610(9)    0.8244(12)   1.0        Uiso   0.01275       4
B B22     0.3267(13)   0.0993(9)    0.6959(12)   1.0        Uiso   0.01275       4
B B23     0.4724(13)   0.0478(9)    0.6751(12)   1.0        Uiso   0.01275       4
B B24     0.4340(13)   0.0762(9)    0.8386(12)   1.0        Uiso   0.01275       4
H H13     0.5634(13)   0.2167(9)    0.5362(12)   1.0        Uiso   0.015         4
H H14     0.7506(13)   0.1896(9)    0.7542(12)   1.0        Uiso   0.015         4
H H15     0.5118(13)   0.2742(9)    0.7869(12)   1.0        Uiso   0.015         4
H H16     0.2923(13)   0.2244(9)    0.5932(12)   1.0        Uiso   0.015         4
H H17     0.3977(13)   0.1093(9)    0.4430(12)   1.0        Uiso   0.015         4
H H18     0.6825(13)   0.0864(9)    0.5393(12)   1.0        Uiso   0.015         4
H H19     0.6908(13)   0.0406(9)    0.8398(12)   1.0        Uiso   0.015         4
H H20     0.5811(13)   0.1606(9)    0.9962(12)   1.0        Uiso   0.015         4
H H21     0.2853(13)   0.1829(9)    0.8966(12)   1.0        Uiso   0.015         4
H H22     0.2158(13)   0.0760(9)    0.6756(12)   1.0        Uiso   0.015         4
H H23     0.4624(13)  -0.0106(9)    0.6385(12)   1.0        Uiso   0.015         4
H H24     0.3976(13)   0.0358(9)    0.9205(12)   1.0        Uiso   0.015         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              3.701(13)  .      1_555  N
  K1        B7               3.356(15)  .      1_555  N
  K1        B11              3.370(14)  .      1_555  N
  K1        H4               2.678(14)  .      1_655  N
  K1        H7               2.773(17)  .      1_555  N
  K1        H11              2.792(14)  .      1_555  N
  K1        H12              3.401(13)  .      1_555  N
  K1        B24              3.276(15)  .      1_554  N
  K1        B24              3.594(21)  .     -1_656  N
  K1        B19              3.442(21)  .     -1_656  N
  K1        B20              3.208(14)  .      1_554  N
  K1        B21              3.647(16)  .      1_554  N
  K1        B23              3.306(20)  .     -1_656  N
  K1        H15              2.860(22)  .     -2_554  N
  K1        H17              2.791(14)  .      1_555  N
  K1        H19              2.957(20)  .     -1_656  N
  K1        H20              2.596(14)  .      1_554  N
  K1        H21              3.436(18)  .      1_554  N
  K1        H23              2.687(17)  .     -1_656  N
  K1        H24              2.721(16)  .      1_554  N
  K1        H24              3.195(19)  .     -1_656  N
  K2        B12              3.327(20)  .     -1_656  N
  K2        B8               3.325(15)  .      1_655  N
  K2        B9               3.331(15)  .      1_655  N
  K2        B9               3.607(20)  .     -1_656  N
  K2        B10              3.158(20)  .     -1_656  N
  K2        H2               2.873(22)  .     -2_655  N
  K2        H5               2.807(14)  .      1_656  N
  K2        H8               2.720(16)  .      1_655  N
  K2        H9               2.712(16)  .      1_655  N
  K2        H9               3.363(18)  .     -1_656  N
  K2        H10              2.517(17)  .     -1_656  N
  K2        H12              2.828(19)  .     -1_656  N
  K2        B14              3.313(15)  .      1_555  N
  K2        B18              3.355(14)  .      1_555  N
  K2        B19              3.523(12)  .      1_555  N
  K2        H14              2.757(18)  .      1_555  N
  K2        H18              2.833(14)  .      1_555  N
  K2        H19              3.112(12)  .      1_555  N
  K2        H22              2.788(13)  .      1_655  N
  C1        B2              1.69756(6)  .      1_555  N
  C1        B3              1.70399(9)  .      1_555  N
  C1        B4              1.69921(4)  .      1_555  N
  C1        B5              1.69447(4)  .      1_555  N
  C1        B6              1.70508(8)  .      1_555  N
  C1        H1            1.088230(30)  .      1_555  N
  B2        B3              1.77205(6)  .      1_555  N
  B2        B6              1.76801(9)  .      1_555  N
  B2        B7              1.76508(6)  .      1_555  N
  B2        B8              1.76957(5)  .      1_555  N
  B2        H2            1.191840(30)  .      1_555  N
  B3        B4              1.77257(6)  .      1_555  N
  B3        B8              1.76787(9)  .      1_555  N
  B3        B9              1.77139(4)  .      1_555  N
  B3        H3              1.19261(4)  .      1_555  N
  B4        B5              1.77541(8)  .      1_555  N
  B4        B9              1.76600(8)  .      1_555  N
  B4        B10             1.76530(6)  .      1_555  N
  B4        H4              1.19020(6)  .      1_555  N
  B5        B6              1.76943(5)  .      1_555  N
  B5        B10             1.76319(5)  .      1_555  N
  B5        B11             1.76417(9)  .      1_555  N
  B5        H5              1.19008(6)  .      1_555  N
  B6        B7              1.76502(8)  .      1_555  N
  B6        B11             1.76479(4)  .      1_555  N
  B6        H6              1.18457(4)  .      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(4)  .      1_555  N
  B8        B9              1.77641(5)  .      1_555  N
  B8        H8              1.19459(6)  .      1_555  N
  B9        B12             1.77701(9)  .      1_555  N
  B9        B10             1.77957(9)  .      1_555  N
  B9        H9              1.19855(4)  .      1_555  N
  B10       B12             1.77602(7)  .      1_555  N
  B10       B11             1.77612(6)  .      1_555  N
  B10       H10           1.194350(30)  .      1_555  N
  B11       B12             1.77666(9)  .      1_555  N
  B11       H11             1.19687(4)  .      1_555  N
  B12       H12             1.20181(4)  .      1_555  N
  C13       B14             1.69730(7)  .      1_555  N
  C13       B15             1.70118(8)  .      1_555  N
  C13       B16             1.70579(9)  .      1_555  N
  C13       B17             1.69660(4)  .      1_555  N
  C13       B18             1.70117(4)  .      1_555  N
  C13       H13           1.089330(30)  .      1_555  N
  B14       B15             1.77192(7)  .      1_555  N
  B14       B18             1.77066(6)  .      1_555  N
  B14       B19             1.76615(4)  .      1_555  N
  B14       B20             1.76567(8)  .      1_555  N
  B14       H14             1.19341(5)  .      1_555  N
  B15       B20             1.76838(5)  .      1_555  N
  B15       B21             1.76926(6)  .      1_555  N
  B15       H15           1.195380(30)  .      1_555  N
  B16       B17             1.77051(4)  .      1_555  N
  B16       B21             1.77340(9)  .      1_555  N
  B16       B22             1.76665(4)  .      1_555  N
  B16       H16           1.187520(30)  .      1_555  N
  B17       B18             1.76990(9)  .      1_555  N
  B17       B22             1.76712(8)  .      1_555  N
  B17       B23             1.76555(5)  .      1_555  N
  B17       H17             1.18836(6)  .      1_555  N
  B18       B19             1.76858(9)  .      1_555  N
  B18       B23             1.76529(6)  .      1_555  N
  B18       H18             1.19224(5)  .      1_555  N
  B19       B24             1.77612(9)  .      1_555  N
  B19       B20             1.78009(4)  .      1_555  N
  B19       B23             1.77843(7)  .      1_555  N
  B19       H19             1.19932(4)  .      1_555  N
  B20       B24             1.77619(4)  .      1_555  N
  B20       B21             1.78151(9)  .      1_555  N
  B20       H20             1.19935(6)  .      1_555  N
  B21       B24             1.78114(4)  .      1_555  N
  B21       B22             1.77850(6)  .      1_555  N
  B21       H21             1.19419(5)  .      1_555  N
  B22       B24             1.77218(8)  .      1_555  N
  B22       B23             1.77843(7)  .      1_555  N
  B22       H22             1.19244(5)  .      1_555  N
  B23       B24             1.77350(9)  .      1_555  N
  B23       H23           1.195200(30)  .      1_555  N
  B24       H24             1.20075(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
  B7        K1        H4                153.0(6)      1_555  .      1_655  N
  B7        K1        H7               19.69(10)      1_555  .      1_555  N
  B7        K1        H11              49.62(23)      1_555  .      1_555  N
  B7        K1        B24             110.31(30)      1_555  .      1_554  N
  B7        K1        B20             115.70(30)      1_555  .      1_554  N
  B7        K1        B23               114.5(4)      1_555  .     -1_656  N
  B7        K1        H17                62.1(5)      1_555  .      1_555  N
  B7        K1        H19              88.34(33)      1_555  .     -1_656  N
  B7        K1        H20               120.3(4)      1_555  .      1_554  N
  B7        K1        H23             109.85(33)      1_555  .     -1_656  N
  B7        K1        H24               108.5(4)      1_555  .      1_554  N
  H4        K1        H7                133.9(7)      1_655  .      1_555  N
  H4        K1        H11               156.8(6)      1_655  .      1_555  N
  H4        K1        B24                90.6(4)      1_655  .      1_554  N
  H4        K1        B20                73.4(5)      1_655  .      1_554  N
  H4        K1        B23                70.9(4)      1_655  .     -1_656  N
  H4        K1        H17                98.2(4)      1_655  .      1_555  N
  H4        K1        H19               111.6(7)      1_655  .     -1_656  N
  H4        K1        H20                59.6(6)      1_655  .      1_554  N
  H4        K1        H23                65.7(4)      1_655  .     -1_656  N
  H4        K1        H24                97.0(5)      1_655  .      1_554  N
  H7        K1        H11              67.58(34)      1_555  .      1_555  N
  H7        K1        B24             119.09(31)      1_555  .      1_554  N
  H7        K1        B20             112.84(32)      1_555  .      1_554  N
  H7        K1        B23               121.1(4)      1_555  .     -1_656  N
  H7        K1        H17                55.6(6)      1_555  .      1_555  N
  H7        K1        H19               106.4(4)      1_555  .     -1_656  N
  H7        K1        H20               110.1(4)      1_555  .      1_554  N
  H7        K1        H23               109.8(4)      1_555  .     -1_656  N
  H7        K1        H24               123.4(4)      1_555  .      1_554  N
  H11       K1        B24                67.9(4)      1_555  .      1_554  N
  H11       K1        B20                90.6(4)      1_555  .      1_554  N
  H11       K1        B23               107.8(6)      1_555  .     -1_656  N
  H11       K1        H17               103.2(5)      1_555  .      1_555  N
  H11       K1        H19              59.43(33)      1_555  .     -1_656  N
  H11       K1        H20               108.7(5)      1_555  .      1_554  N
  H11       K1        H23               120.6(6)      1_555  .     -1_656  N
  H11       K1        H24                59.8(4)      1_555  .      1_554  N
  B24       K1        B20              31.78(13)      1_554  .      1_554  N
  B24       K1        B23               110.6(4)      1_554  .     -1_656  N
  B24       K1        H17               171.0(7)      1_554  .      1_555  N
  B24       K1        H19                83.6(4)      1_554  .     -1_656  N
  B24       K1        H20              51.88(25)      1_554  .      1_554  N
  B24       K1        H23               128.1(4)      1_554  .     -1_656  N
  B24       K1        H24              20.55(11)      1_554  .      1_554  N
  B20       K1        B23               126.1(4)      1_554  .     -1_656  N
  B20       K1        H17               154.3(7)      1_554  .      1_555  N
  B20       K1        H19               114.7(4)      1_554  .     -1_656  N
  B20       K1        H20              20.59(12)      1_554  .      1_554  N
  B20       K1        H23               134.4(4)      1_554  .     -1_656  N
  B20       K1        H24              51.87(24)      1_554  .      1_554  N
  B23       K1        H17                70.5(5)     -1_656  .      1_555  N
  B23       K1        H19              49.26(32)     -1_656  .     -1_656  N
  B23       K1        H20               125.1(4)     -1_656  .      1_554  N
  B23       K1        H23              19.75(16)     -1_656  .     -1_656  N
  B23       K1        H24                94.3(4)     -1_656  .      1_554  N
  H17       K1        H19                91.0(4)      1_555  .     -1_656  N
  H17       K1        H20               135.3(7)      1_555  .      1_554  N
  H17       K1        H23                55.0(6)      1_555  .     -1_656  N
  H17       K1        H24               153.4(7)      1_555  .      1_554  N
  H19       K1        H20               132.1(4)     -1_656  .      1_554  N
  H19       K1        H23                66.1(4)     -1_656  .     -1_656  N
  H19       K1        H24                63.1(4)     -1_656  .      1_554  N
  H20       K1        H23               125.1(5)      1_554  .     -1_656  N
  H20       K1        H24              71.23(34)      1_554  .      1_554  N
  H23       K1        H24               113.5(4)     -1_656  .      1_554  N
  B12       K2        B8              113.47(32)     -1_656  .      1_655  N
  B12       K2        B9                 87.8(4)     -1_656  .      1_655  N
  B12       K2        B10              31.65(20)     -1_656  .     -1_656  N
  B12       K2        H5                 93.8(4)     -1_656  .      1_656  N
  B12       K2        H8                125.5(4)     -1_656  .      1_655  N
  B12       K2        H9                 69.5(4)     -1_656  .      1_655  N
  B12       K2        H10                51.6(4)     -1_656  .     -1_656  N
  B12       K2        H12              20.53(15)     -1_656  .     -1_656  N
  B12       K2        B14               108.1(4)     -1_656  .      1_555  N
  B12       K2        B18                87.4(4)     -1_656  .      1_555  N
  B12       K2        H14               127.0(4)     -1_656  .      1_555  N
  B12       K2        H18                83.5(4)     -1_656  .      1_555  N
  B12       K2        H19                64.8(4)     -1_656  .      1_555  N
  B12       K2        H22                89.8(5)     -1_656  .      1_655  N
  B8        K2        B9               30.96(13)      1_655  .      1_655  N
  B8        K2        B10             122.24(32)      1_655  .     -1_656  N
  B8        K2        H5                152.4(7)      1_655  .      1_656  N
  B8        K2        H8               19.71(11)      1_655  .      1_655  N
  B8        K2        H9               50.35(24)      1_655  .      1_655  N
  B8        K2        H10               128.8(4)      1_655  .     -1_656  N
  B8        K2        H12               109.1(4)      1_655  .     -1_656  N
  B8        K2        B14             109.70(28)      1_655  .      1_555  N
  B8        K2        B18              99.04(32)      1_655  .      1_555  N
  B8        K2        H14             103.22(30)      1_655  .      1_555  N
  B8        K2        H18                82.6(4)      1_655  .      1_555  N
  B8        K2        H19             145.30(31)      1_655  .      1_555  N
  B8        K2        H22                69.3(5)      1_655  .      1_655  N
  B9        K2        B10             108.35(33)      1_655  .     -1_656  N
  B9        K2        H5                166.6(7)      1_655  .      1_656  N
  B9        K2        H8               50.38(24)      1_655  .      1_655  N
  B9        K2        H9               19.66(11)      1_655  .      1_655  N
  B9        K2        H10             124.87(35)      1_655  .     -1_656  N
  B9        K2        H12                79.0(4)      1_655  .     -1_656  N
  B9        K2        B14             104.14(29)      1_655  .      1_555  N
  B9        K2        B18              80.91(31)      1_655  .      1_555  N
  B9        K2        H14             108.80(30)      1_655  .      1_555  N
  B9        K2        H18              61.24(34)      1_655  .      1_555  N
  B9        K2        H19             119.36(33)      1_655  .      1_555  N
  B9        K2        H22                85.0(5)      1_655  .      1_655  N
  B10       K2        H5                 78.9(5)     -1_656  .      1_656  N
  B10       K2        H8                122.5(4)     -1_656  .      1_655  N
  B10       K2        H9                 94.2(4)     -1_656  .      1_655  N
  B10       K2        H10              20.60(18)     -1_656  .     -1_656  N
  B10       K2        H12              51.70(34)     -1_656  .     -1_656  N
  B10       K2        B14               123.0(4)     -1_656  .      1_555  N
  B10       K2        B18               113.8(5)     -1_656  .      1_555  N
  B10       K2        H14               134.3(4)     -1_656  .      1_555  N
  B10       K2        H18               114.3(6)     -1_656  .      1_555  N
  B10       K2        H19                75.8(4)     -1_656  .      1_555  N
  B10       K2        H22                68.7(4)     -1_656  .      1_655  N
  H5        K2        H8                135.5(7)      1_656  .      1_655  N
  H5        K2        H9                153.8(7)      1_656  .      1_655  N
  H5        K2        H10                65.1(5)      1_656  .     -1_656  N
  H5        K2        H12                97.9(4)      1_656  .     -1_656  N
  H5        K2        B14                62.8(5)      1_656  .      1_555  N
  H5        K2        B18                85.9(5)      1_656  .      1_555  N
  H5        K2        H14                60.0(6)      1_656  .      1_555  N
  H5        K2        H18               105.7(5)      1_656  .      1_555  N
  H5        K2        H19                50.5(5)      1_656  .      1_555  N
  H5        K2        H22               108.3(4)      1_656  .      1_655  N
  H8        K2        H9               69.35(34)      1_655  .      1_655  N
  H8        K2        H10               120.8(4)      1_655  .     -1_656  N
  H8        K2        H12               126.3(4)      1_655  .     -1_656  N
  H8        K2        B14             114.38(34)      1_655  .      1_555  N
  H8        K2        B18               113.1(4)      1_655  .      1_555  N
  H8        K2        H14               101.6(4)      1_655  .      1_555  N
  H8        K2        H18                99.5(4)      1_655  .      1_555  N
  H8        K2        H19             159.90(35)      1_655  .      1_555  N
  H8        K2        H22                58.0(6)      1_655  .      1_655  N
  H9        K2        H10               113.5(4)      1_655  .     -1_656  N
  H9        K2        H12                59.4(5)      1_655  .     -1_656  N
  H9        K2        B14               102.3(4)      1_655  .      1_555  N
  H9        K2        B18                73.7(4)      1_655  .      1_555  N
  H9        K2        H14               113.5(4)      1_655  .      1_555  N
  H9        K2        H18                53.9(4)      1_655  .      1_555  N
  H9        K2        H19               103.3(4)      1_655  .      1_555  N
  H9        K2        H22                92.2(5)      1_655  .      1_655  N
  H10       K2        H12                70.7(5)     -1_656  .     -1_656  N
  H10       K2        B14               121.5(4)     -1_656  .      1_555  N
  H10       K2        B18               124.5(5)     -1_656  .      1_555  N
  H10       K2        H14               124.9(4)     -1_656  .      1_555  N
  H10       K2        H18               131.1(7)     -1_656  .      1_555  N
  H10       K2        H19                79.3(4)     -1_656  .      1_555  N
  H10       K2        H22                62.9(4)     -1_656  .      1_655  N
  H12       K2        B14                92.0(4)     -1_656  .      1_555  N
  H12       K2        B18              67.80(32)     -1_656  .      1_555  N
  H12       K2        H14               112.1(4)     -1_656  .      1_555  N
  H12       K2        H18              62.97(34)     -1_656  .      1_555  N
  H12       K2        H19              56.15(33)     -1_656  .      1_555  N
  H12       K2        H22               107.3(6)     -1_656  .      1_655  N
  B14       K2        B18              30.79(13)      1_555  .      1_555  N
  B14       K2        H14              20.12(10)      1_555  .      1_555  N
  B14       K2        H18              48.91(23)      1_555  .      1_555  N
  B14       K2        H19              47.43(18)      1_555  .      1_555  N
  B14       K2        H22               160.0(7)      1_555  .      1_655  N
  B18       K2        H14              48.95(23)      1_555  .      1_555  N
  B18       K2        H18              20.02(10)      1_555  .      1_555  N
  B18       K2        H19              47.21(18)      1_555  .      1_555  N
  B18       K2        H22               165.7(4)      1_555  .      1_655  N
  H14       K2        H18              64.24(34)      1_555  .      1_555  N
  H14       K2        H19              63.22(25)      1_555  .      1_555  N
  H14       K2        H22               140.0(7)      1_555  .      1_655  N
  H18       K2        H19              62.67(26)      1_555  .      1_555  N
  H18       K2        H22               145.7(5)      1_555  .      1_655  N
  H19       K2        H22               142.1(6)      1_555  .      1_655  N
  B2        C1        B3             62.7923(27)      1_555  .      1_555  N
  B2        C1        B4            114.8450(19)      1_555  .      1_555  N
  B2        C1        B5            114.7312(28)      1_555  .      1_555  N
  B2        C1        B6             62.6101(35)      1_555  .      1_555  N
  B2        C1        H1            117.9131(25)      1_555  .      1_555  N
  B3        C1        B4              62.7791(6)      1_555  .      1_555  N
  B3        C1        B5            115.1182(24)      1_555  .      1_555  N
  B3        C1        B6            114.8513(21)      1_555  .      1_555  N
  B3        C1        H1            117.7413(19)      1_555  .      1_555  N
  B4        C1        B5             63.0877(25)      1_555  .      1_555  N
  B4        C1        B6             115.0443(9)      1_555  .      1_555  N
  B4        C1        H1            117.4321(26)      1_555  .      1_555  N
  B5        C1        B6             62.7294(14)      1_555  .      1_555  N
  B5        C1        H1            117.2619(28)      1_555  .      1_555  N
  B6        C1        H1            117.5362(28)      1_555  .      1_555  N
  B7        B12       B8             59.9149(24)      1_555  .      1_555  N
  B7        B12       B9            108.0488(10)      1_555  .      1_555  N
  B7        B12       B10           107.9725(18)      1_555  .      1_555  N
  B7        B12       B11             60.0730(5)      1_555  .      1_555  N
  B7        B12       H12           121.0974(24)      1_555  .      1_555  N
  B8        B12       B9             60.0202(12)      1_555  .      1_555  N
  B8        B12       B10           107.9897(28)      1_555  .      1_555  N
  B8        B12       B11           108.0436(25)      1_555  .      1_555  N
  B8        B12       H12           120.9919(27)      1_555  .      1_555  N
  B9        B12       B10            60.1140(34)      1_555  .      1_555  N
  B9        B12       B11           108.2155(22)      1_555  .      1_555  N
  B9        B12       H12           121.7513(26)      1_555  .      1_555  N
  B10       B12       B11            59.9917(26)      1_555  .      1_555  N
  B10       B12       H12           122.5973(23)      1_555  .      1_555  N
  B11       B12       H12           121.9792(18)      1_555  .      1_555  N
  C1        B2        B3             58.7811(32)      1_555  .      1_555  N
  C1        B2        B6             58.9032(31)      1_555  .      1_555  N
  C1        B2        B7            104.6775(30)      1_555  .      1_555  N
  C1        B2        B8            104.5239(25)      1_555  .      1_555  N
  C1        B2        H2             119.9374(9)      1_555  .      1_555  N
  B3        B2        B6            108.4877(20)      1_555  .      1_555  N
  B3        B2        B7            108.2453(31)      1_555  .      1_555  N
  B3        B2        B8             59.8900(25)      1_555  .      1_555  N
  B3        B2        H2            119.3718(16)      1_555  .      1_555  N
  B6        B2        B7             59.9430(16)      1_555  .      1_555  N
  B6        B2        B8            108.1847(30)      1_555  .      1_555  N
  B6        B2        H2             119.7759(4)      1_555  .      1_555  N
  B7        B2        B8             60.1905(20)      1_555  .      1_555  N
  B7        B2        H2            126.3497(17)      1_555  .      1_555  N
  B8        B2        H2            126.1647(24)      1_555  .      1_555  N
  C1        B3        B2             58.4266(16)      1_555  .      1_555  N
  C1        B3        B4             58.4786(26)      1_555  .      1_555  N
  C1        B3        B8            104.3267(24)      1_555  .      1_555  N
  C1        B3        B9             104.2796(8)      1_555  .      1_555  N
  C1        B3        H3            119.7978(22)      1_555  .      1_555  N
  B2        B3        B4            107.7075(27)      1_555  .      1_555  N
  B2        B3        B8             59.9853(28)      1_555  .      1_555  N
  B2        B3        B9            108.0726(26)      1_555  .      1_555  N
  B2        B3        H3            119.6182(25)      1_555  .      1_555  N
  B4        B3        B8            107.9027(17)      1_555  .      1_555  N
  B4        B3        B9             59.7768(21)      1_555  .      1_555  N
  B4        B3        H3            119.8993(28)      1_555  .      1_555  N
  B8        B3        B9              60.2537(5)      1_555  .      1_555  N
  B8        B3        H3            126.5614(31)      1_555  .      1_555  N
  B9        B3        H3            126.6807(12)      1_555  .      1_555  N
  C1        B4        B3             58.7423(26)      1_555  .      1_555  N
  C1        B4        B5              58.3258(7)      1_555  .      1_555  N
  C1        B4        B9            104.7137(18)      1_555  .      1_555  N
  C1        B4        B10           104.3220(26)      1_555  .      1_555  N
  C1        B4        H4             120.0500(8)      1_555  .      1_555  N
  B3        B4        B5            107.8757(30)      1_555  .      1_555  N
  B3        B4        B9             60.0784(24)      1_555  .      1_555  N
  B3        B4        B10           108.3723(24)      1_555  .      1_555  N
  B3        B4        H4            120.2270(14)      1_555  .      1_555  N
  B5        B4        B9              108.146(4)      1_555  .      1_555  N
  B5        B4        B10            59.7317(21)      1_555  .      1_555  N
  B5        B4        H4            119.3696(31)      1_555  .      1_555  N
  B9        B4        B10            60.5224(27)      1_555  .      1_555  N
  B9        B4        H4            126.4630(20)      1_555  .      1_555  N
  B10       B4        H4            125.8295(26)      1_555  .      1_555  N
  C1        B5        B4             58.5865(20)      1_555  .      1_555  N
  C1        B5        B6             58.9288(26)      1_555  .      1_555  N
  C1        B5        B10           104.6135(34)      1_555  .      1_555  N
  C1        B5        B11           104.8361(21)      1_555  .      1_555  N
  C1        B5        H5            119.0805(23)      1_555  .      1_555  N
  B4        B5        B6            108.2213(26)      1_555  .      1_555  N
  B4        B5        B10            59.8493(24)      1_555  .      1_555  N
  B4        B5        B11             108.285(4)      1_555  .      1_555  N
  B4        B5        H5              118.727(4)      1_555  .      1_555  N
  B6        B5        B10           108.3351(25)      1_555  .      1_555  N
  B6        B5        B11            59.9245(22)      1_555  .      1_555  N
  B6        B5        H5            120.0708(13)      1_555  .      1_555  N
  B10       B5        B11            60.4670(13)      1_555  .      1_555  N
  B10       B5        H5            126.2666(20)      1_555  .      1_555  N
  B11       B5        H5            127.1893(16)      1_555  .      1_555  N
  C1        B6        B2             58.4867(17)      1_555  .      1_555  N
  C1        B6        B5             58.3418(21)      1_555  .      1_555  N
  C1        B6        B7              104.362(4)      1_555  .      1_555  N
  C1        B6        B11           104.3599(13)      1_555  .      1_555  N
  C1        B6        H6            119.8294(14)      1_555  .      1_555  N
  B2        B6        B5            107.7071(19)      1_555  .      1_555  N
  B2        B6        B7             59.9460(32)      1_555  .      1_555  N
  B2        B6        B11           108.2836(16)      1_555  .      1_555  N
  B2        B6        H6            119.4248(27)      1_555  .      1_555  N
  B5        B6        B7            108.0863(21)      1_555  .      1_555  N
  B5        B6        B11            59.8898(27)      1_555  .      1_555  N
  B5        B6        H6            120.0282(25)      1_555  .      1_555  N
  B7        B6        B11             60.4770(9)      1_555  .      1_555  N
  B7        B6        H6            126.3601(27)      1_555  .      1_555  N
  B11       B6        H6            126.6002(17)      1_555  .      1_555  N
  B12       B7        B2            107.9089(24)      1_555  .      1_555  N
  B12       B7        B6            107.8602(16)      1_555  .      1_555  N
  B12       B7        B8              60.0449(5)      1_555  .      1_555  N
  B12       B7        B11            60.0195(27)      1_555  .      1_555  N
  B12       B7        H7             123.5059(8)      1_555  .      1_555  N
  B2        B7        B6             60.1110(27)      1_555  .      1_555  N
  B2        B7        B8             60.0305(21)      1_555  .      1_555  N
  B2        B7        B11           107.8417(24)      1_555  .      1_555  N
  B2        B7        H7            119.4976(29)      1_555  .      1_555  N
  B6        B7        B8              108.191(4)      1_555  .      1_555  N
  B6        B7        B11            59.7552(24)      1_555  .      1_555  N
  B6        B7        H7            121.1647(22)      1_555  .      1_555  N
  B8        B7        B11           108.1044(30)      1_555  .      1_555  N
  B8        B7        H7            120.6836(29)      1_555  .      1_555  N
  B11       B7        H7            123.7252(14)      1_555  .      1_555  N
  B12       B8        B2            107.7059(33)      1_555  .      1_555  N
  B12       B8        B3            107.9786(21)      1_555  .      1_555  N
  B12       B8        B7             60.0401(19)      1_555  .      1_555  N
  B12       B8        B9             60.0532(27)      1_555  .      1_555  N
  B12       B8        H8            122.6560(20)      1_555  .      1_555  N
  B2        B8        B3             60.1247(13)      1_555  .      1_555  N
  B2        B8        B7             59.7790(25)      1_555  .      1_555  N
  B2        B8        B9            107.9594(25)      1_555  .      1_555  N
  B2        B8        H8            120.0592(24)      1_555  .      1_555  N
  B3        B8        B7              108.104(4)      1_555  .      1_555  N
  B3        B8        B9             59.9714(22)      1_555  .      1_555  N
  B3        B8        H8            122.0285(17)      1_555  .      1_555  N
  B7        B8        B9            108.1747(26)      1_555  .      1_555  N
  B7        B8        H8            120.1084(35)      1_555  .      1_555  N
  B9        B8        H8            123.7179(12)      1_555  .      1_555  N
  B12       B9        B3            107.7218(12)      1_555  .      1_555  N
  B12       B9        B4            107.6811(35)      1_555  .      1_555  N
  B12       B9        B8             59.9266(21)      1_555  .      1_555  N
  B12       B9        B10            59.9156(17)      1_555  .      1_555  N
  B12       B9        H9            122.9791(14)      1_555  .      1_555  N
  B3        B9        B4              60.1448(9)      1_555  .      1_555  N
  B3        B9        B8             59.7748(27)      1_555  .      1_555  N
  B3        B9        B10           107.7889(16)      1_555  .      1_555  N
  B3        B9        H9            121.3452(18)      1_555  .      1_555  N
  B4        B9        B8            107.8146(21)      1_555  .      1_555  N
  B4        B9        B10            59.7194(32)      1_555  .      1_555  N
  B4        B9        H9            120.5286(31)      1_555  .      1_555  N
  B8        B9        B10           107.7582(19)      1_555  .      1_555  N
  B8        B9        H9            122.8908(26)      1_555  .      1_555  N
  B10       B9        H9            121.5467(26)      1_555  .      1_555  N
  B12       B10       B4            107.7556(30)      1_555  .      1_555  N
  B12       B10       B5            107.7445(24)      1_555  .      1_555  N
  B12       B10       B9             59.9704(31)      1_555  .      1_555  N
  B12       B10       B11            60.0220(33)      1_555  .      1_555  N
  B12       B10       H10            124.7363(6)      1_555  .      1_555  N
  B4        B10       B5             60.4190(20)      1_555  .      1_555  N
  B4        B10       B9             59.7582(16)      1_555  .      1_555  N
  B4        B10       B11           108.2023(31)      1_555  .      1_555  N
  B4        B10       H10           119.7673(21)      1_555  .      1_555  N
  B5        B10       B9            108.0849(30)      1_555  .      1_555  N
  B5        B10       B11            59.7938(25)      1_555  .      1_555  N
  B5        B10       H10           119.0127(27)      1_555  .      1_555  N
  B9        B10       B11           108.1252(20)      1_555  .      1_555  N
  B9        B10       H10            123.2108(5)      1_555  .      1_555  N
  B11       B10       H10           121.8061(17)      1_555  .      1_555  N
  B12       B11       B5            107.6728(23)      1_555  .      1_555  N
  B12       B11       B6             107.7810(9)      1_555  .      1_555  N
  B12       B11       B7             59.9075(27)      1_555  .      1_555  N
  B12       B11       B10            59.9863(18)      1_555  .      1_555  N
  B12       B11       H11           123.3272(24)      1_555  .      1_555  N
  B5        B11       B6              60.1856(5)      1_555  .      1_555  N
  B5        B11       B7            107.7591(17)      1_555  .      1_555  N
  B5        B11       B10            59.7392(28)      1_555  .      1_555  N
  B5        B11       H11           120.2158(33)      1_555  .      1_555  N
  B6        B11       B7             59.7678(21)      1_555  .      1_555  N
  B6        B11       B10           107.9643(26)      1_555  .      1_555  N
  B6        B11       H11           121.0212(14)      1_555  .      1_555  N
  B7        B11       B10           107.8368(27)      1_555  .      1_555  N
  B7        B11       H11           123.1156(28)      1_555  .      1_555  N
  B10       B11       H11           121.4507(23)      1_555  .      1_555  N
  B14       C13       B15            62.8503(33)      1_555  .      1_555  N
  B14       C13       B16           114.7833(34)      1_555  .      1_555  N
  B14       C13       B17           114.7363(20)      1_555  .      1_555  N
  B14       C13       B18            62.8010(13)      1_555  .      1_555  N
  B14       C13       H13           118.1986(30)      1_555  .      1_555  N
  B15       C13       B16            62.6097(17)      1_555  .      1_555  N
  B15       C13       B17           114.6050(19)      1_555  .      1_555  N
  B15       C13       B18           114.9437(16)      1_555  .      1_555  N
  B15       C13       H13           117.8366(28)      1_555  .      1_555  N
  B16       C13       B17            62.7139(22)      1_555  .      1_555  N
  B16       C13       B18           114.9108(12)      1_555  .      1_555  N
  B16       C13       H13           117.1975(15)      1_555  .      1_555  N
  B17       C13       B18            62.7855(28)      1_555  .      1_555  N
  B17       C13       H13           117.3134(28)      1_555  .      1_555  N
  B18       C13       H13           117.7071(20)      1_555  .      1_555  N
  B19       B24       B20            60.1468(20)      1_555  .      1_555  N
  B19       B24       B21           108.4695(13)      1_555  .      1_555  N
  B19       B24       B22           108.3583(35)      1_555  .      1_555  N
  B19       B24       B23            60.1350(17)      1_555  .      1_555  N
  B19       B24       H24           121.2385(14)      1_555  .      1_555  N
  B20       B24       B21            60.1060(27)      1_555  .      1_555  N
  B20       B24       B22           108.1033(21)      1_555  .      1_555  N
  B20       B24       B23           108.2289(18)      1_555  .      1_555  N
  B20       B24       H24           122.9189(26)      1_555  .      1_555  N
  B21       B24       B22            60.0681(10)      1_555  .      1_555  N
  B21       B24       B23           108.4249(16)      1_555  .      1_555  N
  B21       B24       H24           122.4195(19)      1_555  .      1_555  N
  B22       B24       B23            60.2087(33)      1_555  .      1_555  N
  B22       B24       H24           120.9368(29)      1_555  .      1_555  N
  B23       B24       H24           120.1167(26)      1_555  .      1_555  N
  C13       B14       B15            58.6818(27)      1_555  .      1_555  N
  C13       B14       B18            58.7062(23)      1_555  .      1_555  N
  C13       B14       B19           104.8398(15)      1_555  .      1_555  N
  C13       B14       B20             104.806(4)      1_555  .      1_555  N
  C13       B14       H14           119.7373(24)      1_555  .      1_555  N
  B15       B14       B18           108.1433(24)      1_555  .      1_555  N
  B15       B14       B19           108.4328(23)      1_555  .      1_555  N
  B15       B14       B20            59.9843(21)      1_555  .      1_555  N
  B15       B14       H14           118.7000(30)      1_555  .      1_555  N
  B18       B14       B19            60.0064(27)      1_555  .      1_555  N
  B18       B14       B20           108.4317(30)      1_555  .      1_555  N
  B18       B14       H14           120.5679(16)      1_555  .      1_555  N
  B19       B14       B20             60.5320(4)      1_555  .      1_555  N
  B19       B14       H14            126.7260(8)      1_555  .      1_555  N
  B20       B14       H14           125.4866(25)      1_555  .      1_555  N
  C13       B15       B14            58.4679(17)      1_555  .      1_555  N
  C13       B15       B16            58.8227(31)      1_555  .      1_555  N
  C13       B15       B20           104.5244(31)      1_555  .      1_555  N
  C13       B15       B21           104.9451(21)      1_555  .      1_555  N
  C13       B15       H15            119.4119(7)      1_555  .      1_555  N
  B14       B15       B16           108.0561(30)      1_555  .      1_555  N
  B14       B15       B20            59.8326(20)      1_555  .      1_555  N
  B14       B15       B21           108.3178(31)      1_555  .      1_555  N
  B14       B15       H15           118.5151(20)      1_555  .      1_555  N
  B16       B15       B20           108.3889(24)      1_555  .      1_555  N
  B16       B15       B21            60.1368(32)      1_555  .      1_555  N
  B16       B15       H15            120.5589(4)      1_555  .      1_555  N
  B20       B15       B21            60.4753(26)      1_555  .      1_555  N
  B20       B15       H15           125.7972(23)      1_555  .      1_555  N
  B21       B15       H15           127.1015(14)      1_555  .      1_555  N
  C13       B16       B15            58.5677(32)      1_555  .      1_555  N
  C13       B16       B17            58.3890(12)      1_555  .      1_555  N
  C13       B16       B21           104.5704(22)      1_555  .      1_555  N
  C13       B16       B22           104.3473(10)      1_555  .      1_555  N
  C13       B16       H16           118.9701(25)      1_555  .      1_555  N
  B15       B16       B17           107.7153(29)      1_555  .      1_555  N
  B15       B16       B21            59.9043(26)      1_555  .      1_555  N
  B15       B16       B22           107.9505(18)      1_555  .      1_555  N
  B15       B16       H16           119.8818(24)      1_555  .      1_555  N
  B17       B16       B21           108.2015(25)      1_555  .      1_555  N
  B17       B16       B22            59.9454(24)      1_555  .      1_555  N
  B17       B16       H16           119.0696(30)      1_555  .      1_555  N
  B21       B16       B22             60.3167(5)      1_555  .      1_555  N
  B21       B16       H16           127.2665(17)      1_555  .      1_555  N
  B22       B16       H16           126.9417(22)      1_555  .      1_555  N
  C13       B17       B16            58.8971(28)      1_555  .      1_555  N
  C13       B17       B18            58.7335(20)      1_555  .      1_555  N
  C13       B17       B22           104.7151(28)      1_555  .      1_555  N
  C13       B17       B23           104.7088(27)      1_555  .      1_555  N
  C13       B17       H17           119.3752(12)      1_555  .      1_555  N
  B16       B17       B18           108.4259(21)      1_555  .      1_555  N
  B16       B17       B22            59.9189(20)      1_555  .      1_555  N
  B16       B17       B23           108.4592(33)      1_555  .      1_555  N
  B16       B17       H17           118.7896(20)      1_555  .      1_555  N
  B18       B17       B22             108.317(4)      1_555  .      1_555  N
  B18       B17       B23            59.9088(12)      1_555  .      1_555  N
  B18       B17       H17           119.9969(18)      1_555  .      1_555  N
  B22       B17       B23            60.4536(25)      1_555  .      1_555  N
  B22       B17       H17           126.1800(33)      1_555  .      1_555  N
  B23       B17       H17           126.8573(20)      1_555  .      1_555  N
  C13       B18       B14            58.4928(20)      1_555  .      1_555  N
  C13       B18       B17             58.4810(9)      1_555  .      1_555  N
  C13       B18       B19           104.5707(12)      1_555  .      1_555  N
  C13       B18       B23           104.5263(28)      1_555  .      1_555  N
  C13       B18       H18           119.5318(13)      1_555  .      1_555  N
  B14       B18       B17           107.6594(17)      1_555  .      1_555  N
  B14       B18       B19            59.8703(27)      1_555  .      1_555  N
  B14       B18       B23           108.0508(27)      1_555  .      1_555  N
  B14       B18       H18           119.9441(27)      1_555  .      1_555  N
  B17       B18       B19           108.1827(23)      1_555  .      1_555  N
  B17       B18       B23            59.9230(28)      1_555  .      1_555  N
  B17       B18       H18           119.5405(35)      1_555  .      1_555  N
  B19       B18       B23            60.4307(18)      1_555  .      1_555  N
  B19       B18       H18           126.6379(25)      1_555  .      1_555  N
  B23       B18       H18           126.4704(21)      1_555  .      1_555  N
  B24       B19       B14            107.4704(8)      1_555  .      1_555  N
  B24       B19       B18           107.5387(22)      1_555  .      1_555  N
  B24       B19       B20            59.9286(13)      1_555  .      1_555  N
  B24       B19       B23            59.8596(34)      1_555  .      1_555  N
  B24       B19       H19           123.3514(26)      1_555  .      1_555  N
  B14       B19       B18             60.1233(4)      1_555  .      1_555  N
  B14       B19       B20            59.7207(24)      1_555  .      1_555  N
  B14       B19       B23           107.6669(18)      1_555  .      1_555  N
  B14       B19       H19           120.5606(23)      1_555  .      1_555  N
  B18       B19       B20           107.8804(25)      1_555  .      1_555  N
  B18       B19       B23            59.6930(26)      1_555  .      1_555  N
  B18       B19       H19           121.0998(18)      1_555  .      1_555  N
  B20       B19       B23           107.8367(29)      1_555  .      1_555  N
  B20       B19       H19           121.6522(27)      1_555  .      1_555  N
  B23       B19       H19           122.8410(23)      1_555  .      1_555  N
  B24       B20       B14           107.4884(25)      1_555  .      1_555  N
  B24       B20       B15           107.5635(26)      1_555  .      1_555  N
  B24       B20       B19            59.9246(27)      1_555  .      1_555  N
  B24       B20       B21            60.0848(20)      1_555  .      1_555  N
  B24       B20       H20           123.9141(11)      1_555  .      1_555  N
  B14       B20       B15            60.1831(25)      1_555  .      1_555  N
  B14       B20       B19            59.7473(20)      1_555  .      1_555  N
  B14       B20       B21             108.049(4)      1_555  .      1_555  N
  B14       B20       H20           120.0398(35)      1_555  .      1_555  N
  B15       B20       B19           107.9674(33)      1_555  .      1_555  N
  B15       B20       B21            59.7866(13)      1_555  .      1_555  N
  B15       B20       H20           120.6328(24)      1_555  .      1_555  N
  B19       B20       B21           108.2753(21)      1_555  .      1_555  N
  B19       B20       H20           121.7243(20)      1_555  .      1_555  N
  B21       B20       H20           122.6112(17)      1_555  .      1_555  N
  B24       B21       B15           107.3071(27)      1_555  .      1_555  N
  B24       B21       B16           107.2992(10)      1_555  .      1_555  N
  B24       B21       B20             59.8093(7)      1_555  .      1_555  N
  B24       B21       B22            59.7163(21)      1_555  .      1_555  N
  B24       B21       H21           123.1344(13)      1_555  .      1_555  N
  B15       B21       B16            59.9589(18)      1_555  .      1_555  N
  B15       B21       B20            59.7380(28)      1_555  .      1_555  N
  B15       B21       B22           107.4685(27)      1_555  .      1_555  N
  B15       B21       H21           121.1657(24)      1_555  .      1_555  N
  B16       B21       B20           107.6634(23)      1_555  .      1_555  N
  B16       B21       B22            59.6535(27)      1_555  .      1_555  N
  B16       B21       H21           121.3211(25)      1_555  .      1_555  N
  B20       B21       B22           107.5879(17)      1_555  .      1_555  N
  B20       B21       H21           122.0224(33)      1_555  .      1_555  N
  B22       B21       H21           122.5024(27)      1_555  .      1_555  N
  B24       B22       B16           107.9932(15)      1_555  .      1_555  N
  B24       B22       B17             107.603(4)      1_555  .      1_555  N
  B24       B22       B21            60.2156(24)      1_555  .      1_555  N
  B24       B22       B23            59.9325(27)      1_555  .      1_555  N
  B24       B22       H22           122.5373(21)      1_555  .      1_555  N
  B16       B22       B17             60.1357(4)      1_555  .      1_555  N
  B16       B22       B21            60.0298(27)      1_555  .      1_555  N
  B16       B22       B23           108.0548(23)      1_555  .      1_555  N
  B16       B22       H22            121.8084(8)      1_555  .      1_555  N
  B17       B22       B21           108.1247(30)      1_555  .      1_555  N
  B17       B22       B23            59.7293(21)      1_555  .      1_555  N
  B17       B22       H22           120.5784(29)      1_555  .      1_555  N
  B21       B22       B23           108.3225(24)      1_555  .      1_555  N
  B21       B22       H22           122.8661(14)      1_555  .      1_555  N
  B23       B22       H22           120.7053(29)      1_555  .      1_555  N
  B24       B23       B17           107.6147(30)      1_555  .      1_555  N
  B24       B23       B18           107.8000(20)      1_555  .      1_555  N
  B24       B23       B19            60.0054(32)      1_555  .      1_555  N
  B24       B23       B22            59.8589(17)      1_555  .      1_555  N
  B24       B23       H23            123.6902(4)      1_555  .      1_555  N
  B17       B23       B18            60.1682(25)      1_555  .      1_555  N
  B17       B23       B19           107.9374(24)      1_555  .      1_555  N
  B17       B23       B22            59.8171(20)      1_555  .      1_555  N
  B17       B23       H23           119.7741(27)      1_555  .      1_555  N
  B18       B23       B19            59.8762(32)      1_555  .      1_555  N
  B18       B23       B22           108.0169(31)      1_555  .      1_555  N
  B18       B23       H23           120.9073(17)      1_555  .      1_555  N
  B19       B23       B22           107.9770(30)      1_555  .      1_555  N
  B19       B23       H23            123.2938(8)      1_555  .      1_555  N
  B22       B23       H23           121.2500(19)      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           122
_pd_proc_ls_prof_R_factor              0.0187
_pd_proc_ls_prof_wR_factor             0.0243
_pd_proc_ls_prof_wR_expected           0.0226
_refine_ls_R_Fsqd_factor               0.06850
_refine_ls_shift/su_max                0.04
_refine_ls_shift/su_mean               0.01
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           18
_refine_ls_goodness_of_fit_all         1.08
_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                 2019-03-26T10:58:40
_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              0.36581
_pd_proc_2theta_range_max              18.60851
_pd_proc_2theta_range_inc              0.0073
_pd_meas_number_of_points              2500
_pd_proc_number_of_points              2500
_reflns_number_total                   702
_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              1.403
_reflns_d_resolution_low               9.878
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
