#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:32:26 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179185 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/31/4313113.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4313113
loop_
_publ_author_name
'Sheldon G. Shore'
'Ewan J. M. Hamilton'
'Adam N. Bridges'
'Joseph Bausch'
'Jeanette A. Krause-Bauer'
'Danan Dou'
'Jianping Liu'
'Shengming Liu'
'Bin Du'
'Heather Hall'
'Edward A. Meyers'
'Karl E. Vermillion'
_publ_section_title
;
 The Solid State Structure of [B10H11]- and Its Dynamic NMR Spectra in
 Solution
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1175
_journal_page_last               1186
_journal_paper_doi               10.1021/ic020540s
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C25 H33 B10 P'
_chemical_formula_weight         472.58
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.911(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.036(2)
_cell_length_b                   18.930(5)
_cell_length_c                   15.165(4)
_cell_measurement_reflns_used    '10 frames'
_cell_measurement_temperature    235(2)
_cell_volume                     2741.4(12)
_computing_cell_refinement       'DENZO (Otwinowsky & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO (Otwinowsky & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       'omega at 55/-55'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_av_sigmaI/netI    0.1088
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18581
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.114
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_description       chunk
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.85
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.878
_refine_ls_goodness_of_fit_obs   1.087
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         6667
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.878
_refine_ls_restrained_S_obs      1.087
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_obs          0.0563
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0511P)²+0.9017P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1376
_refine_ls_wR_factor_obs         0.1257
_reflns_number_observed          3798
_reflns_number_total             6667
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic020540s_4.cif
_cod_data_source_block           '[PPh3(Benzyl)][B10H11]at235K'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0511P)^2^+0.9017P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0511P)^2^+0.9017P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4313113
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
P1 P 0.04864(4) 0.23477(3) 0.15334(3) 0.02902(14) Uani 1 d . .
C1A C -0.0478(2) 0.30772(10) 0.08914(13) 0.0325(4) Uani 1 d . .
C2A C -0.0245(2) 0.37650(12) 0.1218(2) 0.0474(6) Uani 1 d . .
C3A C -0.0914(3) 0.43261(14) 0.0666(2) 0.0593(7) Uani 1 d . .
C4A C -0.1796(3) 0.42004(15) -0.0207(2) 0.0585(7) Uani 1 d . .
C5A C -0.2046(2) 0.35206(15) -0.0542(2) 0.0551(7) Uani 1 d . .
C6A C -0.1394(2) 0.29529(13) 0.0002(2) 0.0441(5) Uani 1 d . .
C1B C 0.1651(2) 0.20296(10) 0.09311(13) 0.0297(4) Uani 1 d . .
C2B C 0.2963(2) 0.23545(12) 0.10857(15) 0.0358(5) Uani 1 d . .
C3B C 0.3833(2) 0.21370(14) 0.0587(2) 0.0463(6) Uani 1 d . .
C4B C 0.3422(3) 0.16057(14) -0.0054(2) 0.0538(6) Uani 1 d . .
C5B C 0.2120(3) 0.12936(14) -0.0225(2) 0.0520(6) Uani 1 d . .
C6B C 0.1224(2) 0.15081(11) 0.02625(14) 0.0400(5) Uani 1 d . .
C1C C -0.0659(2) 0.16557(10) 0.16464(13) 0.0312(4) Uani 1 d . .
C2C C -0.0141(2) 0.09708(11) 0.18160(15) 0.0396(5) Uani 1 d . .
C3C C -0.0967(2) 0.04376(13) 0.1991(2) 0.0510(6) Uani 1 d . .
C4C C -0.2314(2) 0.05897(15) 0.1999(2) 0.0571(7) Uani 1 d . .
C5C C -0.2828(2) 0.12667(15) 0.1844(2) 0.0551(7) Uani 1 d . .
C6C C -0.2015(2) 0.18067(14) 0.1666(2) 0.0431(5) Uani 1 d . .
C1D C 0.1442(2) 0.26542(11) 0.26890(13) 0.0336(4) Uani 1 d . .
C2D C 0.2094(2) 0.20694(10) 0.33543(13) 0.0319(4) Uani 1 d . .
C3D C 0.3461(2) 0.18448(12) 0.3474(2) 0.0424(5) Uani 1 d . .
C4D C 0.4038(2) 0.13183(14) 0.4106(2) 0.0542(6) Uani 1 d . .
C5D C 0.3282(3) 0.10098(14) 0.4624(2) 0.0551(6) Uani 1 d . .
C6D C 0.1926(3) 0.12326(13) 0.4511(2) 0.0499(6) Uani 1 d . .
C7D C 0.1343(2) 0.17573(12) 0.38750(15) 0.0417(5) Uani 1 d . .
B1 B -0.3498(3) 0.5180(2) 0.3110(2) 0.0504(7) Uani 1 d . .
B2 B -0.4361(3) 0.45545(15) 0.3607(2) 0.0454(6) Uani 1 d . .
B3 B -0.4672(2) 0.46136(15) 0.2368(2) 0.0448(6) Uani 1 d . .
B4 B -0.2749(3) 0.45836(15) 0.2535(2) 0.0474(6) Uani 1 d . .
B5 B -0.2356(3) 0.4517(2) 0.3765(2) 0.0522(7) Uani 1 d . .
B6 B -0.3350(3) 0.3749(2) 0.3885(2) 0.0598(8) Uani 1 d . .
B7 B -0.4933(3) 0.3800(2) 0.2874(2) 0.0570(8) Uani 1 d . .
B8 B -0.3847(3) 0.38251(15) 0.2111(2) 0.0480(6) Uani 1 d . .
B9 B -0.2295(3) 0.3740(2) 0.3102(2) 0.0492(7) Uani 1 d . .
B10 B -0.3679(3) 0.3213(2) 0.2947(2) 0.0630(8) Uani 1 d . .
H2A H 0.0384(22) 0.3891(12) 0.1840(16) 0.060(7) Uiso 1 d . .
H3A H -0.0767(22) 0.4803(14) 0.0932(15) 0.061(7) Uiso 1 d . .
H4A H -0.2225(28) 0.4559(15) -0.0640(21) 0.095(10) Uiso 1 d . .
H5A H -0.2683(26) 0.3411(14) -0.1126(18) 0.076(8) Uiso 1 d . .
H6A H -0.1521(19) 0.2491(11) -0.0191(13) 0.036(6) Uiso 1 d . .
H2B H 0.3226(19) 0.2729(11) 0.1508(14) 0.040(6) Uiso 1 d . .
H3B H 0.4746(23) 0.2381(12) 0.0719(15) 0.058(7) Uiso 1 d . .
H4B H 0.4013(25) 0.1441(14) -0.0418(17) 0.076(8) Uiso 1 d . .
H5B H 0.1861(22) 0.0923(12) -0.0624(16) 0.054(7) Uiso 1 d . .
H6B H 0.0326(20) 0.1249(10) 0.0118(14) 0.044(6) Uiso 1 d . .
H2C H 0.0866(21) 0.0851(11) 0.1829(14) 0.048(6) Uiso 1 d . .
H3C H -0.0616(23) -0.0048(14) 0.2114(16) 0.066(7) Uiso 1 d . .
H4C H -0.2850(25) 0.0209(15) 0.2161(18) 0.082(8) Uiso 1 d . .
H5C H -0.3769(26) 0.1362(13) 0.1843(16) 0.072(7) Uiso 1 d . .
H6C H -0.2297(19) 0.2265(11) 0.1575(14) 0.039(6) Uiso 1 d . .
H1DA H 0.2133(18) 0.3010(10) 0.2599(12) 0.039(5) Uiso 1 d . .
H1DB H 0.0680(22) 0.2912(12) 0.2924(15) 0.064(7) Uiso 1 d . .
H7D H 0.0404(22) 0.1925(11) 0.3767(14) 0.054(6) Uiso 1 d . .
H3D H 0.3973(21) 0.2117(12) 0.3134(15) 0.054(6) Uiso 1 d . .
H4D H 0.4946(27) 0.1155(14) 0.4177(17) 0.076(8) Uiso 1 d . .
H5D H 0.3660(26) 0.0654(15) 0.5062(19) 0.081(9) Uiso 1 d . .
H6D H 0.1422(25) 0.1027(14) 0.4879(18) 0.075(8) Uiso 1 d . .
HB1A H -0.3469(26) 0.5791(15) 0.3141(19) 0.087(8) Uiso 1 d . .
HB1B H -0.3494(52) 0.5087(31) 0.3839(37) 0.223(21) Uiso 1 d . .
HB2 H -0.4917(21) 0.4724(12) 0.4138(15) 0.059(6) Uiso 1 d . .
HB3 H -0.5514(23) 0.4884(13) 0.1805(16) 0.070(7) Uiso 1 d . .
HB4 H -0.2148(23) 0.4808(13) 0.2106(16) 0.070(7) Uiso 1 d . .
HB5 H -0.1396(25) 0.4707(13) 0.4352(17) 0.075(7) Uiso 1 d . .
HB6 H -0.3199(25) 0.3551(14) 0.4569(19) 0.086(8) Uiso 1 d . .
HB7 H -0.6058(28) 0.3624(15) 0.2785(19) 0.102(9) Uiso 1 d . .
HB8 H -0.4050(22) 0.3687(13) 0.1380(17) 0.071(7) Uiso 1 d . .
HB9 H -0.1217(23) 0.3509(12) 0.3202(15) 0.066(7) Uiso 1 d . .
HB10 H -0.3720(29) 0.2618(17) 0.2987(21) 0.107(10) Uiso 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1C P1 C1A 111.18(9) . . ?
C1C P1 C1B 110.00(9) . . ?
C1A P1 C1B 108.04(8) . . ?
C1C P1 C1D 107.85(9) . . ?
C1A P1 C1D 108.36(9) . . ?
C1B P1 C1D 111.42(9) . . ?
C2A C1A C6A 119.4(2) . . ?
C2A C1A P1 121.7(2) . . ?
C6A C1A P1 118.6(2) . . ?
C1A C2A C3A 120.3(2) . . ?
C1A C2A H2A 123.7(14) . . ?
C3A C2A H2A 116.0(14) . . ?
C4A C3A C2A 119.9(3) . . ?
C4A C3A H3A 121.9(14) . . ?
C2A C3A H3A 118.1(14) . . ?
C3A C4A C5A 120.6(2) . . ?
C3A C4A H4A 124.4(17) . . ?
C5A C4A H4A 114.8(17) . . ?
C4A C5A C6A 120.2(3) . . ?
C4A C5A H5A 123.1(16) . . ?
C6A C5A H5A 116.5(17) . . ?
C5A C6A C1A 119.5(2) . . ?
C5A C6A H6A 123.6(12) . . ?
C1A C6A H6A 116.9(12) . . ?
C6B C1B C2B 119.8(2) . . ?
C6B C1B P1 120.59(14) . . ?
C2B C1B P1 119.4(2) . . ?
C3B C2B C1B 119.7(2) . . ?
C3B C2B H2B 120.4(12) . . ?
C1B C2B H2B 119.9(12) . . ?
C4B C3B C2B 120.2(2) . . ?
C4B C3B H3B 122.9(13) . . ?
C2B C3B H3B 116.9(13) . . ?
C3B C4B C5B 120.4(2) . . ?
C3B C4B H4B 122.2(15) . . ?
C5B C4B H4B 117.4(15) . . ?
C4B C5B C6B 120.3(2) . . ?
C4B C5B H5B 120.8(14) . . ?
C6B C5B H5B 118.7(14) . . ?
C1B C6B C5B 119.6(2) . . ?
C1B C6B H6B 124.7(12) . . ?
C5B C6B H6B 115.6(12) . . ?
C2C C1C C6C 119.8(2) . . ?
C2C C1C P1 119.08(14) . . ?
C6C C1C P1 120.7(2) . . ?
C3C C2C C1C 120.2(2) . . ?
C3C C2C H2C 118.6(11) . . ?
C1C C2C H2C 121.2(11) . . ?
C2C C3C C4C 119.6(2) . . ?
C2C C3C H3C 121.2(14) . . ?
C4C C3C H3C 119.2(13) . . ?
C5C C4C C3C 120.5(2) . . ?
C5C C4C H4C 121.7(15) . . ?
C3C C4C H4C 117.7(15) . . ?
C4C C5C C6C 120.6(2) . . ?
C4C C5C H5C 119.5(15) . . ?
C6C C5C H5C 119.9(15) . . ?
C5C C6C C1C 119.2(2) . . ?
C5C C6C H6C 124.0(12) . . ?
C1C C6C H6C 116.7(12) . . ?
C2D C1D P1 113.82(14) . . ?
C2D C1D H1DA 114.1(10) . . ?
P1 C1D H1DA 105.3(10) . . ?
C2D C1D H1DB 108.9(12) . . ?
P1 C1D H1DB 104.5(12) . . ?
H1DA C1D H1DB 109.7(16) . . ?
C7D C2D C3D 118.9(2) . . ?
C7D C2D C1D 119.8(2) . . ?
C3D C2D C1D 121.3(2) . . ?
C4D C3D C2D 119.8(2) . . ?
C4D C3D H3D 124.7(12) . . ?
C2D C3D H3D 115.2(13) . . ?
C5D C4D C3D 121.0(2) . . ?
C5D C4D H4D 118.7(16) . . ?
C3D C4D H4D 120.3(16) . . ?
C4D C5D C6D 119.5(2) . . ?
C4D C5D H5D 122.2(16) . . ?
C6D C5D H5D 118.3(16) . . ?
C7D C6D C5D 119.6(2) . . ?
C7D C6D H6D 121.3(15) . . ?
C5D C6D H6D 119.1(15) . . ?
C2D C7D C6D 121.2(2) . . ?
C2D C7D H7D 116.2(13) . . ?
C6D C7D H7D 122.6(13) . . ?
B3 B1 B4 65.3(2) . . ?
B3 B1 B2 62.4(2) . . ?
B4 B1 B2 97.1(2) . . ?
B3 B1 B5 96.9(2) . . ?
B4 B1 B5 61.2(2) . . ?
B2 B1 B5 66.8(2) . . ?
B3 B1 HB1A 130.5(13) . . ?
B4 B1 HB1A 131.5(13) . . ?
B2 B1 HB1A 131.4(13) . . ?
B5 B1 HB1A 132.6(13) . . ?
B3 B1 HB1B 109.9(29) . . ?
B4 B1 HB1B 121.7(29) . . ?
B2 B1 HB1B 47.6(29) . . ?
B5 B1 HB1B 62.1(27) . . ?
HB1A B1 HB1B 97.1(32) . . ?
B1 B2 B7 112.0(2) . . ?
B1 B2 B6 110.5(2) . . ?
B7 B2 B6 61.5(2) . . ?
B1 B2 B3 57.8(2) . . ?
B7 B2 B3 59.0(2) . . ?
B6 B2 B3 101.5(2) . . ?
B1 B2 B5 56.95(15) . . ?
B7 B2 B5 99.7(2) . . ?
B6 B2 B5 57.2(2) . . ?
B3 B2 B5 88.4(2) . . ?
B1 B2 HB1B 39.2(24) . . ?
B7 B2 HB1B 147.2(24) . . ?
B6 B2 HB1B 107.9(23) . . ?
B3 B2 HB1B 96.8(24) . . ?
B5 B2 HB1B 54.5(23) . . ?
B1 B2 HB2 121.0(11) . . ?
B7 B2 HB2 121.5(11) . . ?
B6 B2 HB2 115.3(11) . . ?
B3 B2 HB2 137.6(11) . . ?
B5 B2 HB2 128.6(11) . . ?
HB1B B2 HB2 91.3(25) . . ?
B1 B3 B7 114.7(2) . . ?
B1 B3 B8 112.8(2) . . ?
B7 B3 B8 61.0(2) . . ?
B1 B3 B2 59.8(2) . . ?
B7 B3 B2 59.9(2) . . ?
B8 B3 B2 103.2(2) . . ?
B1 B3 B4 57.44(14) . . ?
B7 B3 B4 101.5(2) . . ?
B8 B3 B4 58.76(14) . . ?
B2 B3 B4 90.9(2) . . ?
B1 B3 HB3 114.6(12) . . ?
B7 B3 HB3 123.2(12) . . ?
B8 B3 HB3 120.0(12) . . ?
B2 B3 HB3 131.8(11) . . ?
B4 B3 HB3 128.4(11) . . ?
B1 B4 B5 60.7(2) . . ?
B1 B4 B8 112.7(2) . . ?
B5 B4 B8 103.3(2) . . ?
B1 B4 B9 114.9(2) . . ?
B5 B4 B9 59.9(2) . . ?
B8 B4 B9 60.2(2) . . ?
B1 B4 B3 57.22(14) . . ?
B5 B4 B3 91.8(2) . . ?
B8 B4 B3 58.91(14) . . ?
B9 B4 B3 101.0(2) . . ?
B1 B4 HB4 116.6(13) . . ?
B5 B4 HB4 131.2(12) . . ?
B8 B4 HB4 118.9(13) . . ?
B9 B4 HB4 121.3(13) . . ?
B3 B4 HB4 129.8(12) . . ?
B1 B5 B4 58.1(2) . . ?
B1 B5 B9 113.1(2) . . ?
B4 B5 B9 60.5(2) . . ?
B1 B5 B6 110.1(2) . . ?
B4 B5 B6 102.1(2) . . ?
B9 B5 B6 60.7(2) . . ?
B1 B5 B2 56.24(14) . . ?
B4 B5 B2 88.9(2) . . ?
B9 B5 B2 99.9(2) . . ?
B6 B5 B2 57.38(14) . . ?
B1 B5 HB1B 38.1(19) . . ?
B4 B5 HB1B 95.3(19) . . ?
B9 B5 HB1B 137.7(19) . . ?
B6 B5 HB1B 96.2(21) . . ?
B2 B5 HB1B 41.7(20) . . ?
B1 B5 HB5 117.0(13) . . ?
B4 B5 HB5 130.5(12) . . ?
B9 B5 HB5 121.7(12) . . ?
B6 B5 HB5 122.1(12) . . ?
B2 B5 HB5 132.1(12) . . ?
HB1B B5 HB5 100.5(22) . . ?
B10 B6 B5 111.7(2) . . ?
B10 B6 B2 111.0(2) . . ?
B5 B6 B2 65.5(2) . . ?
B10 B6 B9 56.6(2) . . ?
B5 B6 B9 59.4(2) . . ?
B2 B6 B9 104.7(2) . . ?
B10 B6 B7 55.7(2) . . ?
B5 B6 B7 103.6(2) . . ?
B2 B6 B7 58.8(2) . . ?
B9 B6 B7 89.0(2) . . ?
B10 B6 HB6 122.5(15) . . ?
B5 B6 HB6 117.6(14) . . ?
B2 B6 HB6 115.0(14) . . ?
B9 B6 HB6 133.9(13) . . ?
B7 B6 HB6 130.9(14) . . ?
B10 B7 B3 113.6(2) . . ?
B10 B7 B2 113.7(2) . . ?
B3 B7 B2 61.0(2) . . ?
B10 B7 B8 57.9(2) . . ?
B3 B7 B8 60.35(15) . . ?
B2 B7 B8 103.5(2) . . ?
B10 B7 B6 57.7(2) . . ?
B3 B7 B6 101.6(2) . . ?
B2 B7 B6 59.7(2) . . ?
B8 B7 B6 89.9(2) . . ?
B10 B7 HB7 120.9(15) . . ?
B3 B7 HB7 118.2(15) . . ?
B2 B7 HB7 114.9(14) . . ?
B8 B7 HB7 134.0(14) . . ?
B6 B7 HB7 130.6(14) . . ?
B10 B8 B4 111.7(2) . . ?
B10 B8 B3 110.6(2) . . ?
B4 B8 B3 62.33(14) . . ?
B10 B8 B9 56.9(2) . . ?
B4 B8 B9 59.93(15) . . ?
B3 B8 B9 103.2(2) . . ?
B10 B8 B7 56.3(2) . . ?
B4 B8 B7 102.4(2) . . ?
B3 B8 B7 58.7(2) . . ?
B9 B8 B7 90.0(2) . . ?
B10 B8 HB8 122.8(13) . . ?
B4 B8 HB8 117.0(12) . . ?
B3 B8 HB8 117.4(12) . . ?
B9 B8 HB8 131.7(12) . . ?
B7 B8 HB8 132.5(12) . . ?
B10 B9 B5 113.6(2) . . ?
B10 B9 B4 112.7(2) . . ?
B5 B9 B4 59.6(2) . . ?
B10 B9 B8 57.9(2) . . ?
B5 B9 B8 103.0(2) . . ?
B4 B9 B8 59.91(15) . . ?
B10 B9 B6 58.0(2) . . ?
B5 B9 B6 60.0(2) . . ?
B4 B9 B6 101.0(2) . . ?
B8 B9 B6 91.0(2) . . ?
B10 B9 HB9 120.5(12) . . ?
B5 B9 HB9 116.0(12) . . ?
B4 B9 HB9 119.7(12) . . ?
B8 B9 HB9 133.4(11) . . ?
B6 B9 HB9 129.8(11) . . ?
B7 B10 B9 100.9(2) . . ?
B7 B10 B8 65.8(2) . . ?
B9 B10 B8 65.2(2) . . ?
B7 B10 B6 66.6(2) . . ?
B9 B10 B6 65.4(2) . . ?
B8 B10 B6 99.7(2) . . ?
B7 B10 HB10 129.3(15) . . ?
B9 B10 HB10 129.2(15) . . ?
B8 B10 HB10 136.7(16) . . ?
B6 B10 HB10 123.6(16) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C1C 1.786(2) . ?
P1 C1A 1.792(2) . ?
P1 C1B 1.794(2) . ?
P1 C1D 1.815(2) . ?
C1A C2A 1.387(3) . ?
C1A C6A 1.399(3) . ?
C2A C3A 1.391(3) . ?
C2A H2A 0.99(2) . ?
C3A C4A 1.368(4) . ?
C3A H3A 0.98(2) . ?
C4A C5A 1.378(4) . ?
C4A H4A 0.95(3) . ?
C5A C6A 1.390(3) . ?
C5A H5A 0.94(2) . ?
C6A H6A 0.92(2) . ?
C1B C6B 1.385(3) . ?
C1B C2B 1.406(3) . ?
C2B C3B 1.382(3) . ?
C2B H2B 0.94(2) . ?
C3B C4B 1.371(3) . ?
C3B H3B 0.99(2) . ?
C4B C5B 1.384(3) . ?
C4B H4B 0.98(3) . ?
C5B C6B 1.388(3) . ?
C5B H5B 0.91(2) . ?
C6B H6B 0.99(2) . ?
C1C C2C 1.391(3) . ?
C1C C6C 1.400(3) . ?
C2C C3C 1.383(3) . ?
C2C H2C 1.03(2) . ?
C3C C4C 1.386(3) . ?
C3C H3C 0.98(3) . ?
C4C C5C 1.374(4) . ?
C4C H4C 0.97(3) . ?
C5C C6C 1.385(3) . ?
C5C H5C 0.96(2) . ?
C6C H6C 0.91(2) . ?
C1D C2D 1.505(3) . ?
C1D H1DA 1.01(2) . ?
C1D H1DB 1.06(2) . ?
C2D C7D 1.381(3) . ?
C2D C3D 1.394(3) . ?
C3D C4D 1.381(3) . ?
C3D H3D 0.98(2) . ?
C4D C5D 1.379(3) . ?
C4D H4D 0.94(2) . ?
C5D C6D 1.385(3) . ?
C5D H5D 0.94(3) . ?
C6D C7D 1.383(3) . ?
C6D H6D 0.94(3) . ?
C7D H7D 0.96(2) . ?
B1 B3 1.728(4) . ?
B1 B4 1.733(4) . ?
B1 B2 1.766(4) . ?
B1 B5 1.781(4) . ?
B1 HB1A 1.16(3) . ?
B1 HB1B 1.12(5) . ?
B2 B7 1.792(4) . ?
B2 B6 1.808(4) . ?
B2 B3 1.811(4) . ?
B2 B5 1.953(4) . ?
B2 HB1B 1.31(6) . ?
B2 HB2 1.16(2) . ?
B3 B7 1.775(4) . ?
B3 B8 1.806(4) . ?
B3 B4 1.868(3) . ?
B3 HB3 1.12(2) . ?
B4 B5 1.789(4) . ?
B4 B8 1.804(4) . ?
B4 B9 1.804(4) . ?
B4 HB4 1.10(2) . ?
B5 B9 1.793(4) . ?
B5 B6 1.804(5) . ?
B5 HB1B 1.60(5) . ?
B5 HB5 1.15(2) . ?
B6 B10 1.695(5) . ?
B6 B9 1.817(4) . ?
B6 B7 1.840(4) . ?
B6 HB6 1.07(3) . ?
B7 B10 1.657(4) . ?
B7 B8 1.818(4) . ?
B7 HB7 1.14(3) . ?
B8 B10 1.688(4) . ?
B8 B9 1.808(4) . ?
B8 HB8 1.10(2) . ?
B9 B10 1.668(4) . ?
B9 HB9 1.13(2) . ?
B10 HB10 1.13(3) . ?
