#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:32:26 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179185 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/31/4313116.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_4313116
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            'C20 H31 B10 P'
_chemical_formula_weight         410.52
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 112.433(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7122(10)
_cell_length_b                   15.2306(10)
_cell_length_c                   15.0457(10)
_cell_measurement_reflns_used    '10 frames'
_cell_measurement_temperature    193(2)
_cell_volume                     2480.8(4)
_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      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  '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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17255
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.178
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.34(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     648
_refine_ls_number_reflns         8743
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0511P)²+0.9017P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1164
_reflns_number_gt                7385
_reflns_number_total             8743
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020540s_7.cif
_cod_data_source_block           '[PPh3(Et)][B10H11]at193K'
_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 
;
_cod_original_cell_volume        2480.8(3)
_cod_database_code               4313116
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.74568(6) 0.16203(4) 0.09668(4) 0.03979(17) Uani 1 1 d . . .
P2 P 1.26927(6) 0.34323(4) 0.59114(4) 0.03855(16) Uani 1 1 d . . .
B11 B 0.8640(5) 0.7641(4) -0.0765(4) 0.0864(13) Uani 1 1 d . . .
B12 B 0.7972(5) 0.8355(3) -0.0209(3) 0.0758(11) Uani 1 1 d . . .
B13 B 0.7097(4) 0.7400(3) -0.0930(3) 0.0789(12) Uani 1 1 d . . .
B14 B 0.8484(4) 0.6659(3) -0.0178(3) 0.0714(10) Uani 1 1 d . . .
B15 B 0.9253(3) 0.7645(2) 0.0494(3) 0.0592(9) Uani 1 1 d . . .
B16 B 0.6703(3) 0.7827(3) 0.0031(3) 0.0679(10) Uani 1 1 d . . .
B17 B 0.7082(3) 0.6664(3) -0.0002(3) 0.0641(9) Uani 1 1 d . . .
B18 B 0.8531(3) 0.6866(3) 0.0997(3) 0.0645(10) Uani 1 1 d . . .
B19 B 0.8188(3) 0.8036(2) 0.0984(3) 0.0567(9) Uani 1 1 d . . .
B110 B 0.7200(4) 0.7216(3) 0.1019(3) 0.0750(11) Uani 1 1 d . . .
B21 B 0.8686(5) 0.2154(4) -0.3814(3) 0.0942(15) Uani 1 1 d . . .
B22 B 0.7589(4) 0.1562(3) -0.4701(3) 0.0701(10) Uani 1 1 d . . .
B23 B 0.7093(4) 0.2432(3) -0.4103(3) 0.0800(12) Uani 1 1 d . . .
B24 B 0.8279(3) 0.3187(3) -0.4348(3) 0.0766(12) Uani 1 1 d . . .
B25 B 0.8703(3) 0.2285(2) -0.4934(2) 0.0529(8) Uani 1 1 d . . .
B26 B 0.6175(4) 0.2133(3) -0.5308(3) 0.0663(10) Uani 1 1 d . . .
B27 B 0.6660(3) 0.3278(3) -0.4985(4) 0.0682(10) Uani 1 1 d . . .
B28 B 0.7733(4) 0.3115(2) -0.5647(3) 0.0638(10) Uani 1 1 d . . .
B29 B 0.7262(3) 0.2007(2) -0.5869(2) 0.0526(8) Uani 1 1 d . . .
B210 B 0.6243(4) 0.2840(4) -0.6123(3) 0.0734(11) Uani 1 1 d . . .
C111 C 0.7125(2) 0.13655(16) -0.02711(17) 0.0401(6) Uani 1 1 d . . .
C112 C 0.5902(2) 0.12518(18) -0.08903(18) 0.0467(6) Uani 1 1 d . . .
H112 H 0.5260 0.1293 -0.0653 0.056 Uiso 1 1 calc . . .
C113 C 0.5621(3) 0.10777(19) -0.1857(2) 0.0559(7) Uani 1 1 d . . .
H113 H 0.4787 0.0995 -0.2283 0.067 Uiso 1 1 calc . . .
C114 C 0.6557(3) 0.1026(2) -0.2196(2) 0.0579(8) Uani 1 1 d . . .
H114 H 0.6368 0.0896 -0.2855 0.069 Uiso 1 1 calc . . .
C115 C 0.7770(3) 0.1162(2) -0.1585(2) 0.0602(8) Uani 1 1 d . . .
H115 H 0.8407 0.1150 -0.1829 0.072 Uiso 1 1 calc . . .
C116 C 0.8056(2) 0.13155(19) -0.06276(18) 0.0492(7) Uani 1 1 d . . .
H116 H 0.8893 0.1388 -0.0206 0.059 Uiso 1 1 calc . . .
C121 C 0.7389(2) 0.27837(18) 0.10944(19) 0.0462(6) Uani 1 1 d . . .
C122 C 0.7982(3) 0.3333(2) 0.0669(2) 0.0594(7) Uani 1 1 d . . .
H122 H 0.8422 0.3091 0.0312 0.071 Uiso 1 1 calc . . .
C123 C 0.7928(4) 0.4233(2) 0.0769(2) 0.0726(10) Uani 1 1 d . . .
H123 H 0.8335 0.4613 0.0484 0.087 Uiso 1 1 calc . . .
C124 C 0.7276(4) 0.4575(2) 0.1289(3) 0.0769(11) Uani 1 1 d . . .
H124 H 0.7224 0.5194 0.1347 0.092 Uiso 1 1 calc . . .
C125 C 0.6710(4) 0.4039(2) 0.1717(3) 0.0780(10) Uani 1 1 d . . .
H125 H 0.6288 0.4284 0.2086 0.094 Uiso 1 1 calc . . .
C126 C 0.6746(3) 0.3150(2) 0.1617(2) 0.0651(8) Uani 1 1 d . . .
H126 H 0.6331 0.2778 0.1904 0.078 Uiso 1 1 calc . . .
C131 C 0.8968(2) 0.12440(16) 0.17117(17) 0.0400(6) Uani 1 1 d . . .
C132 C 0.9674(3) 0.17255(19) 0.25204(19) 0.0547(7) Uani 1 1 d . . .
H132 H 0.9374 0.2267 0.2659 0.066 Uiso 1 1 calc . . .
C133 C 1.0820(3) 0.1409(2) 0.3123(2) 0.0622(8) Uani 1 1 d . . .
H133 H 1.1311 0.1741 0.3670 0.075 Uiso 1 1 calc . . .
C134 C 1.1247(3) 0.0625(2) 0.2937(2) 0.0598(8) Uani 1 1 d . . .
H134 H 1.2033 0.0415 0.3354 0.072 Uiso 1 1 calc . . .
C135 C 1.0543(2) 0.0134(2) 0.2145(2) 0.0530(7) Uani 1 1 d . . .
H135 H 1.0843 -0.0414 0.2024 0.064 Uiso 1 1 calc . . .
C136 C 0.9407(2) 0.04384(18) 0.15278(19) 0.0457(6) Uani 1 1 d . . .
H136 H 0.8925 0.0102 0.0981 0.055 Uiso 1 1 calc . . .
C11 C 0.6320(2) 0.10968(19) 0.13259(18) 0.0482(7) Uani 1 1 d . . .
H11A H 0.6532 0.1208 0.2019 0.058 Uiso 1 1 calc . . .
H11B H 0.5504 0.1367 0.0968 0.058 Uiso 1 1 calc . . .
C12 C 0.6223(3) 0.01055(19) 0.1149(2) 0.0549(7) Uani 1 1 d . . .
H12A H 0.5595 -0.0139 0.1362 0.082 Uiso 1 1 calc . . .
H12B H 0.7023 -0.0169 0.1512 0.082 Uiso 1 1 calc . . .
H12C H 0.5989 -0.0010 0.0462 0.082 Uiso 1 1 calc . . .
C211 C 1.2258(2) 0.37613(16) 0.46878(17) 0.0386(6) Uani 1 1 d . . .
C212 C 1.1013(3) 0.38746(17) 0.4110(2) 0.0506(7) Uani 1 1 d . . .
H212 H 1.0400 0.3809 0.4375 0.061 Uiso 1 1 calc . . .
C213 C 1.0676(3) 0.4083(2) 0.3150(2) 0.0668(9) Uani 1 1 d . . .
H213 H 0.9829 0.4167 0.2757 0.080 Uiso 1 1 calc . . .
C214 C 1.1560(4) 0.4170(2) 0.2759(2) 0.0752(10) Uani 1 1 d . . .
H214 H 1.1321 0.4318 0.2099 0.090 Uiso 1 1 calc . . .
C215 C 1.2780(4) 0.4041(2) 0.3319(2) 0.0680(9) Uani 1 1 d . . .
H215 H 1.3380 0.4090 0.3039 0.082 Uiso 1 1 calc . . .
C216 C 1.3154(3) 0.38414(18) 0.4289(2) 0.0509(7) Uani 1 1 d . . .
H216 H 1.4004 0.3760 0.4675 0.061 Uiso 1 1 calc . . .
C221 C 1.4160(2) 0.38975(16) 0.66385(17) 0.0408(6) Uani 1 1 d . . .
C222 C 1.4436(2) 0.47666(18) 0.6498(2) 0.0476(6) Uani 1 1 d . . .
H222 H 1.3884 0.5097 0.5975 0.057 Uiso 1 1 calc . . .
C223 C 1.5522(3) 0.5143(2) 0.7127(2) 0.0602(8) Uani 1 1 d . . .
H223 H 1.5708 0.5736 0.7038 0.072 Uiso 1 1 calc . . .
C224 C 1.6324(3) 0.4666(2) 0.7875(2) 0.0618(8) Uani 1 1 d . . .
H224 H 1.7061 0.4932 0.8307 0.074 Uiso 1 1 calc . . .
C225 C 1.6072(3) 0.3801(2) 0.8008(2) 0.0655(8) Uani 1 1 d . . .
H225 H 1.6645 0.3469 0.8518 0.079 Uiso 1 1 calc . . .
C226 C 1.4980(2) 0.34177(19) 0.73959(19) 0.0525(7) Uani 1 1 d . . .
H226 H 1.4794 0.2828 0.7496 0.063 Uiso 1 1 calc . . .
C231 C 1.2805(2) 0.22536(18) 0.59606(17) 0.0450(7) Uani 1 1 d . . .
C232 C 1.3575(3) 0.18487(18) 0.55727(19) 0.0533(7) Uani 1 1 d . . .
H232 H 1.4053 0.2198 0.5321 0.064 Uiso 1 1 calc . . .
C233 C 1.3654(3) 0.0942(2) 0.5549(2) 0.0664(9) Uani 1 1 d . . .
H233 H 1.4196 0.0668 0.5298 0.080 Uiso 1 1 calc . . .
C234 C 1.2939(3) 0.0446(2) 0.5893(3) 0.0746(10) Uani 1 1 d . . .
H234 H 1.2977 -0.0175 0.5863 0.089 Uiso 1 1 calc . . .
C235 C 1.2174(3) 0.0820(2) 0.6276(3) 0.0747(11) Uani 1 1 d . . .
H235 H 1.1692 0.0458 0.6512 0.090 Uiso 1 1 calc . . .
C236 C 1.2093(3) 0.1756(2) 0.6326(2) 0.0601(8) Uani 1 1 d . . .
H236 H 1.1572 0.2025 0.6599 0.072 Uiso 1 1 calc . . .
C21 C 1.1546(2) 0.37874(19) 0.6352(2) 0.0511(7) Uani 1 1 d . . .
H21A H 1.0754 0.3496 0.5973 0.061 Uiso 1 1 calc . . .
H21B H 1.1796 0.3594 0.7028 0.061 Uiso 1 1 calc . . .
C22 C 1.1343(3) 0.4773(2) 0.6305(2) 0.0633(8) Uani 1 1 d . . .
H22A H 1.0694 0.4916 0.6542 0.095 Uiso 1 1 calc . . .
H22B H 1.1093 0.4971 0.5638 0.095 Uiso 1 1 calc . . .
H22C H 1.2112 0.5067 0.6705 0.095 Uiso 1 1 calc . . .
H11 H 0.929(4) 0.768(3) -0.119(3) 0.121(14) Uiso 1 1 d . . .
H12 H 0.774(5) 0.896(3) -0.027(3) 0.15(2) Uiso 1 1 d . . .
H13 H 0.637(3) 0.724(2) -0.167(3) 0.084(10) Uiso 1 1 d . . .
H14 H 0.883(4) 0.601(3) -0.039(3) 0.107(13) Uiso 1 1 d . . .
H15 H 1.018(3) 0.783(2) 0.087(2) 0.078(10) Uiso 1 1 d . . .
H16 H 0.592(4) 0.819(3) -0.016(3) 0.110(13) Uiso 1 1 d . . .
H17 H 0.650(3) 0.602(2) -0.024(2) 0.068(9) Uiso 1 1 d . . .
H18 H 0.912(2) 0.6442(18) 0.1527(19) 0.052(7) Uiso 1 1 d . . .
H19 H 0.849(2) 0.856(2) 0.1611(19) 0.063(8) Uiso 1 1 d . . .
H110 H 0.691(3) 0.696(3) 0.171(3) 0.103(12) Uiso 1 1 d . . .
H11A H 0.879(3) 0.717(2) -0.034(2) 0.056(9) Uiso 1 1 d . . .
H21 H 0.922(7) 0.190(6) -0.323(5) 0.24(3) Uiso 1 1 d . . .
H22 H 0.758(4) 0.089(3) -0.459(3) 0.106(13) Uiso 1 1 d . . .
H23 H 0.683(3) 0.249(2) -0.347(2) 0.070(9) Uiso 1 1 d . . .
H24 H 0.878(3) 0.382(2) -0.408(2) 0.094(11) Uiso 1 1 d . . .
H25 H 0.959(3) 0.216(2) -0.504(2) 0.066(8) Uiso 1 1 d . . .
H26 H 0.526(4) 0.187(3) -0.543(3) 0.121(14) Uiso 1 1 d . . .
H27 H 0.615(3) 0.394(2) -0.485(2) 0.076(9) Uiso 1 1 d . . .
H28 H 0.801(3) 0.354(3) -0.609(2) 0.089(11) Uiso 1 1 d . . .
H29 H 0.730(3) 0.150(2) -0.644(2) 0.070(8) Uiso 1 1 d . . .
H210 H 0.546(3) 0.312(3) -0.688(3) 0.101(12) Uiso 1 1 d . . .
H21A H 0.655(6) 0.323(5) -0.567(4) 0.17(3) Uiso 1 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
C121 P1 C131 108.89(12) . . ?
C121 P1 C111 108.97(12) . . ?
C131 P1 C111 110.59(12) . . ?
C121 P1 C11 109.79(13) . . ?
C131 P1 C11 109.74(11) . . ?
C111 P1 C11 108.85(12) . . ?
C211 P2 C21 109.72(13) . . ?
C211 P2 C221 110.38(12) . . ?
C21 P2 C221 109.51(12) . . ?
C211 P2 C231 108.07(12) . . ?
C21 P2 C231 109.82(13) . . ?
C221 P2 C231 109.33(11) . . ?
B12 B11 B15 63.2(2) . . ?
B12 B11 B13 64.6(3) . . ?
B15 B11 B13 97.4(3) . . ?
B12 B11 B14 97.9(3) . . ?
B15 B11 B14 62.9(3) . . ?
B13 B11 B14 66.6(3) . . ?
B12 B11 H11 138(2) . . ?
B15 B11 H11 120(2) . . ?
B13 B11 H11 141(2) . . ?
B14 B11 H11 122(2) . . ?
B12 B11 H11A 98.7(19) . . ?
B15 B11 H11A 50(2) . . ?
B13 B11 H11A 82(2) . . ?
B14 B11 H11A 17(2) . . ?
H11 B11 H11A 115(3) . . ?
B11 B12 B19 113.5(3) . . ?
B11 B12 B15 58.9(3) . . ?
B19 B12 B15 59.0(2) . . ?
B11 B12 B16 111.6(3) . . ?
B19 B12 B16 59.9(2) . . ?
B15 B12 B16 100.0(3) . . ?
B11 B12 B13 58.6(3) . . ?
B19 B12 B13 102.0(3) . . ?
B15 B12 B13 91.3(3) . . ?
B16 B12 B13 58.0(2) . . ?
B11 B12 H12 136(3) . . ?
B19 B12 H12 107(3) . . ?
B15 B12 H12 140(3) . . ?
B16 B12 H12 103(3) . . ?
B13 B12 H12 128(3) . . ?
B11 B13 B17 109.5(3) . . ?
B11 B13 B16 112.0(3) . . ?
B17 B13 B16 61.3(2) . . ?
B11 B13 B12 56.8(3) . . ?
B17 B13 B12 101.6(2) . . ?
B16 B13 B12 60.3(2) . . ?
B11 B13 B14 57.1(2) . . ?
B17 B13 B14 55.9(2) . . ?
B16 B13 B14 99.0(2) . . ?
B12 B13 B14 87.9(3) . . ?
B11 B13 H13 121.8(18) . . ?
B17 B13 H13 113.6(18) . . ?
B16 B13 H13 122.2(18) . . ?
B12 B13 H13 140.5(18) . . ?
B14 B13 H13 126.4(18) . . ?
B17 B14 B18 61.7(2) . . ?
B17 B14 B11 110.4(3) . . ?
B18 B14 B11 112.0(3) . . ?
B17 B14 B15 101.7(3) . . ?
B18 B14 B15 59.0(2) . . ?
B11 B14 B15 57.8(3) . . ?
B17 B14 B13 57.7(2) . . ?
B18 B14 B13 100.2(3) . . ?
B11 B14 B13 56.3(3) . . ?
B15 B14 B13 88.4(3) . . ?
B17 B14 H14 119(2) . . ?
B18 B14 H14 123(2) . . ?
B11 B14 H14 118(2) . . ?
B15 B14 H14 134(2) . . ?
B13 B14 H14 129.5(19) . . ?
B17 B14 H11A 121(2) . . ?
B18 B14 H11A 104(2) . . ?
B11 B14 H11A 17(2) . . ?
B15 B14 H11A 46(2) . . ?
B13 B14 H11A 72(2) . . ?
H14 B14 H11A 116(3) . . ?
B11 B15 B19 112.8(3) . . ?
B11 B15 B18 113.0(3) . . ?
B19 B15 B18 61.7(2) . . ?
B11 B15 B12 57.8(3) . . ?
B19 B15 B12 59.3(2) . . ?
B18 B15 B12 102.8(3) . . ?
B11 B15 B14 59.3(3) . . ?
B19 B15 B14 103.2(2) . . ?
B18 B15 B14 58.6(2) . . ?
B12 B15 B14 92.5(3) . . ?
B11 B15 H15 119.4(18) . . ?
B19 B15 H15 115.9(18) . . ?
B18 B15 H15 120.6(18) . . ?
B12 B15 H15 127.3(18) . . ?
B14 B15 H15 134.1(18) . . ?
B11 B15 H11A 31.9(16) . . ?
B19 B15 H11A 117.7(14) . . ?
B18 B15 H11A 87.3(17) . . ?
B12 B15 H11A 80.3(14) . . ?
B14 B15 H11A 29.1(17) . . ?
H15 B15 H11A 126(2) . . ?
B110 B16 B13 114.1(3) . . ?
B110 B16 B19 59.1(2) . . ?
B13 B16 B19 103.7(3) . . ?
B110 B16 B17 58.4(2) . . ?
B13 B16 B17 59.3(2) . . ?
B19 B16 B17 91.3(2) . . ?
B110 B16 B12 112.8(3) . . ?
B13 B16 B12 61.7(3) . . ?
B19 B16 B12 58.4(2) . . ?
B17 B16 B12 101.2(3) . . ?
B110 B16 H16 122(2) . . ?
B13 B16 H16 117(2) . . ?
B19 B16 H16 128(2) . . ?
B17 B16 H16 137(2) . . ?
B12 B16 H16 115(2) . . ?
B110 B17 B14 112.1(3) . . ?
B110 B17 B13 111.7(3) . . ?
B14 B17 B13 66.4(3) . . ?
B110 B17 B18 56.1(2) . . ?
B14 B17 B18 59.6(2) . . ?
B13 B17 B18 104.7(3) . . ?
B110 B17 B16 55.8(2) . . ?
B14 B17 B16 104.9(3) . . ?
B13 B17 B16 59.4(2) . . ?
B18 B17 B16 88.4(2) . . ?
B110 B17 H17 121.6(15) . . ?
B14 B17 H17 114.8(15) . . ?
B13 B17 H17 117.7(15) . . ?
B18 B17 H17 130.4(15) . . ?
B16 B17 H17 134.4(14) . . ?
B110 B18 B14 113.9(3) . . ?
B110 B18 B15 113.4(3) . . ?
B14 B18 B15 62.3(2) . . ?
B110 B18 B17 58.8(2) . . ?
B14 B18 B17 58.7(2) . . ?
B15 B18 B17 101.9(3) . . ?
B110 B18 B19 58.8(2) . . ?
B14 B18 B19 103.9(3) . . ?
B15 B18 B19 59.0(2) . . ?
B17 B18 B19 91.4(2) . . ?
B110 B18 H18 122.0(14) . . ?
B14 B18 H18 114.0(14) . . ?
B15 B18 H18 116.7(14) . . ?
B17 B18 H18 131.2(15) . . ?
B19 B18 H18 133.2(15) . . ?
B110 B19 B15 110.9(3) . . ?
B110 B19 B12 113.0(3) . . ?
B15 B19 B12 61.7(2) . . ?
B110 B19 B16 56.1(2) . . ?
B15 B19 B16 103.1(2) . . ?
B12 B19 B16 61.7(2) . . ?
B110 B19 B18 55.8(2) . . ?
B15 B19 B18 59.3(2) . . ?
B12 B19 B18 102.8(3) . . ?
B16 B19 B18 88.7(2) . . ?
B110 B19 H19 117.9(14) . . ?
B15 B19 H19 120.7(13) . . ?
B12 B19 H19 120.4(14) . . ?
B16 B19 H19 131.2(14) . . ?
B18 B19 H19 130.6(14) . . ?
B18 B110 B16 99.9(3) . . ?
B18 B110 B17 65.1(2) . . ?
B16 B110 B17 65.8(2) . . ?
B18 B110 B19 65.4(2) . . ?
B16 B110 B19 64.8(2) . . ?
B17 B110 B19 98.9(3) . . ?
B18 B110 H110 117.7(17) . . ?
B16 B110 H110 142.3(17) . . ?
B17 B110 H110 128.8(17) . . ?
B19 B110 H110 130.1(17) . . ?
B25 B21 B22 65.2(2) . . ?
B25 B21 B24 62.9(2) . . ?
B22 B21 B24 97.1(3) . . ?
B25 B21 B23 97.8(3) . . ?
B22 B21 B23 62.3(3) . . ?
B24 B21 B23 66.5(3) . . ?
B25 B21 H21 136(5) . . ?
B22 B21 H21 123(5) . . ?
B24 B21 H21 139(5) . . ?
B23 B21 H21 125(5) . . ?
B21 B22 B26 114.6(3) . . ?
B21 B22 B29 112.5(3) . . ?
B26 B22 B29 60.1(2) . . ?
B21 B22 B23 61.1(3) . . ?
B26 B22 B23 59.2(2) . . ?
B29 B22 B23 102.8(3) . . ?
B21 B22 B25 57.2(2) . . ?
B26 B22 B25 101.4(2) . . ?
B29 B22 B25 59.06(19) . . ?
B23 B22 B25 92.4(3) . . ?
B21 B22 H22 116(2) . . ?
B26 B22 H22 120(2) . . ?
B29 B22 H22 122(2) . . ?
B23 B22 H22 128(2) . . ?
B25 B22 H22 133(2) . . ?
B26 B23 B27 62.3(2) . . ?
B26 B23 B21 110.8(3) . . ?
B27 B23 B21 109.0(3) . . ?
B26 B23 B22 59.5(2) . . ?
B27 B23 B22 102.3(3) . . ?
B21 B23 B22 56.6(3) . . ?
B26 B23 B24 99.0(3) . . ?
B27 B23 B24 56.7(2) . . ?
B21 B23 B24 55.6(3) . . ?
B22 B23 B24 87.2(2) . . ?
B26 B23 H23 129.5(16) . . ?
B27 B23 H23 119.4(16) . . ?
B21 B23 H23 114.3(16) . . ?
B22 B23 H23 136.5(16) . . ?
B24 B23 H23 124.7(16) . . ?
B21 B24 B27 111.5(3) . . ?
B21 B24 B25 57.4(2) . . ?
B27 B24 B25 103.4(3) . . ?
B21 B24 B28 111.2(3) . . ?
B27 B24 B28 63.7(2) . . ?
B25 B24 B28 58.4(2) . . ?
B21 B24 B23 57.9(3) . . ?
B27 B24 B23 57.0(2) . . ?
B25 B24 B23 89.5(3) . . ?
B28 B24 B23 100.6(2) . . ?
B21 B24 H24 126.5(18) . . ?
B27 B24 H24 115.8(18) . . ?
B25 B24 H24 128.8(18) . . ?
B28 B24 H24 111.2(18) . . ?
B23 B24 H24 139.1(18) . . ?
B21 B25 B28 116.0(3) . . ?
B21 B25 B29 112.7(3) . . ?
B28 B25 B29 59.7(2) . . ?
B21 B25 B24 59.8(3) . . ?
B28 B25 B24 61.1(2) . . ?
B29 B25 B24 102.3(2) . . ?
B21 B25 B22 57.6(2) . . ?
B28 B25 B22 101.9(2) . . ?
B29 B25 B22 58.89(19) . . ?
B24 B25 B22 90.9(3) . . ?
B21 B25 H25 118.6(15) . . ?
B28 B25 H25 117.0(15) . . ?
B29 B25 H25 119.5(15) . . ?
B24 B25 H25 130.0(15) . . ?
B22 B25 H25 133.0(16) . . ?
B210 B26 B23 114.0(3) . . ?
B210 B26 B22 113.5(3) . . ?
B23 B26 B22 61.3(2) . . ?
B210 B26 B29 58.4(2) . . ?
B23 B26 B29 104.3(3) . . ?
B22 B26 B29 60.0(2) . . ?
B210 B26 B27 58.8(3) . . ?
B23 B26 B27 58.9(2) . . ?
B22 B26 B27 101.2(3) . . ?
B29 B26 B27 91.3(2) . . ?
B210 B26 H26 115(2) . . ?
B23 B26 H26 116(2) . . ?
B22 B26 H26 125(2) . . ?
B29 B26 H26 135(2) . . ?
B27 B26 H26 125(2) . . ?
B210 B27 B24 110.2(3) . . ?
B210 B27 B23 110.6(3) . . ?
B24 B27 B23 66.3(3) . . ?
B210 B27 B26 55.2(2) . . ?
B24 B27 B26 103.1(3) . . ?
B23 B27 B26 58.8(2) . . ?
B210 B27 B28 54.6(2) . . ?
B24 B27 B28 59.1(2) . . ?
B23 B27 B28 103.8(3) . . ?
B26 B27 B28 86.4(2) . . ?
B210 B27 H27 120.7(14) . . ?
B24 B27 H27 117.6(15) . . ?
B23 B27 H27 119.3(15) . . ?
B26 B27 H27 134.4(15) . . ?
B28 B27 H27 131.2(15) . . ?
B210 B27 H21A 20(4) . . ?
B24 B27 H21A 104(4) . . ?
B23 B27 H21A 127(4) . . ?
B26 B27 H21A 75(4) . . ?
B28 B27 H21A 45(4) . . ?
H27 B27 H21A 111(4) . . ?
B210 B28 B25 114.0(3) . . ?
B210 B28 B29 58.6(2) . . ?
B25 B28 B29 60.9(2) . . ?
B210 B28 B24 111.1(3) . . ?
B25 B28 B24 60.5(2) . . ?
B29 B28 B24 102.6(3) . . ?
B210 B28 B27 57.6(3) . . ?
B25 B28 B27 100.2(3) . . ?
B29 B28 B27 90.2(2) . . ?
B24 B28 B27 57.2(2) . . ?
B210 B28 H28 113.7(18) . . ?
B25 B28 H28 122.4(19) . . ?
B29 B28 H28 127(2) . . ?
B24 B28 H28 125.0(19) . . ?
B27 B28 H28 132.3(19) . . ?
B210 B28 H21A 31(3) . . ?
B25 B28 H21A 121(3) . . ?
B29 B28 H21A 83(3) . . ?
B24 B28 H21A 88(3) . . ?
B27 B28 H21A 31(3) . . ?
H28 B28 H21A 117(3) . . ?
B210 B29 B28 57.7(2) . . ?
B210 B29 B22 112.1(3) . . ?
B28 B29 B22 104.0(3) . . ?
B210 B29 B26 57.0(2) . . ?
B28 B29 B26 92.0(2) . . ?
B22 B29 B26 59.9(2) . . ?
B210 B29 B25 112.0(3) . . ?
B28 B29 B25 59.4(2) . . ?
B22 B29 B25 62.0(2) . . ?
B26 B29 B25 103.4(2) . . ?
B210 B29 H29 123.6(14) . . ?
B28 B29 H29 132.7(15) . . ?
B22 B29 H29 114.7(15) . . ?
B26 B29 H29 130.4(14) . . ?
B25 B29 H29 116.8(14) . . ?
B26 B210 B28 100.6(3) . . ?
B26 B210 B29 64.7(3) . . ?
B28 B210 B29 63.7(2) . . ?
B26 B210 B27 65.9(3) . . ?
B28 B210 B27 67.8(3) . . ?
B29 B210 B27 99.2(3) . . ?
B26 B210 H210 133.1(18) . . ?
B28 B210 H210 126.4(18) . . ?
B29 B210 H210 133.3(18) . . ?
B27 B210 H210 127.4(18) . . ?
B26 B210 H21A 89(5) . . ?
B28 B210 H21A 56(4) . . ?
B29 B210 H21A 107(4) . . ?
B27 B210 H21A 23(5) . . ?
H210 B210 H21A 115(5) . . ?
C116 C111 C112 119.6(2) . . ?
C116 C111 P1 121.44(19) . . ?
C112 C111 P1 118.89(19) . . ?
C111 C112 C113 119.9(2) . . ?
C111 C112 H112 120.1 . . ?
C113 C112 H112 120.1 . . ?
C114 C113 C112 119.7(3) . . ?
C114 C113 H113 120.2 . . ?
C112 C113 H113 120.2 . . ?
C113 C114 C115 120.4(3) . . ?
C113 C114 H114 119.8 . . ?
C115 C114 H114 119.8 . . ?
C116 C115 C114 120.2(3) . . ?
C116 C115 H115 119.9 . . ?
C114 C115 H115 119.9 . . ?
C115 C116 C111 120.2(2) . . ?
C115 C116 H116 119.9 . . ?
C111 C116 H116 119.9 . . ?
C122 C121 C126 119.4(3) . . ?
C122 C121 P1 119.8(2) . . ?
C126 C121 P1 120.8(2) . . ?
C123 C122 C121 119.7(3) . . ?
C123 C122 H122 120.1 . . ?
C121 C122 H122 120.1 . . ?
C122 C123 C124 119.5(3) . . ?
C122 C123 H123 120.3 . . ?
C124 C123 H123 120.3 . . ?
C125 C124 C123 120.9(3) . . ?
C125 C124 H124 119.5 . . ?
C123 C124 H124 119.5 . . ?
C124 C125 C126 120.2(4) . . ?
C124 C125 H125 119.9 . . ?
C126 C125 H125 119.9 . . ?
C125 C126 C121 120.2(3) . . ?
C125 C126 H126 119.9 . . ?
C121 C126 H126 119.9 . . ?
C132 C131 C136 119.7(2) . . ?
C132 C131 P1 119.6(2) . . ?
C136 C131 P1 120.48(19) . . ?
C133 C132 C131 119.5(3) . . ?
C133 C132 H132 120.3 . . ?
C131 C132 H132 120.3 . . ?
C134 C133 C132 120.6(3) . . ?
C134 C133 H133 119.7 . . ?
C132 C133 H133 119.7 . . ?
C133 C134 C135 120.4(3) . . ?
C133 C134 H134 119.8 . . ?
C135 C134 H134 119.8 . . ?
C136 C135 C134 120.2(3) . . ?
C136 C135 H135 119.9 . . ?
C134 C135 H135 119.9 . . ?
C135 C136 C131 119.6(3) . . ?
C135 C136 H136 120.2 . . ?
C131 C136 H136 120.2 . . ?
C12 C11 P1 113.52(19) . . ?
C12 C11 H11A 108.9 . . ?
P1 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
P1 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C212 C211 C216 119.9(2) . . ?
C212 C211 P2 119.83(19) . . ?
C216 C211 P2 120.09(19) . . ?
C213 C212 C211 119.6(3) . . ?
C213 C212 H212 120.2 . . ?
C211 C212 H212 120.2 . . ?
C214 C213 C212 120.5(3) . . ?
C214 C213 H213 119.8 . . ?
C212 C213 H213 119.8 . . ?
C215 C214 C213 120.1(3) . . ?
C215 C214 H214 120.0 . . ?
C213 C214 H214 120.0 . . ?
C214 C215 C216 121.0(3) . . ?
C214 C215 H215 119.5 . . ?
C216 C215 H215 119.5 . . ?
C215 C216 C211 118.8(3) . . ?
C215 C216 H216 120.6 . . ?
C211 C216 H216 120.6 . . ?
C226 C221 C222 119.7(2) . . ?
C226 C221 P2 119.7(2) . . ?
C222 C221 P2 120.3(2) . . ?
C223 C222 C221 119.6(3) . . ?
C223 C222 H222 120.2 . . ?
C221 C222 H222 120.2 . . ?
C224 C223 C222 120.3(3) . . ?
C224 C223 H223 119.8 . . ?
C222 C223 H223 119.8 . . ?
C223 C224 C225 120.5(3) . . ?
C223 C224 H224 119.7 . . ?
C225 C224 H224 119.7 . . ?
C224 C225 C226 119.9(3) . . ?
C224 C225 H225 120.0 . . ?
C226 C225 H225 120.0 . . ?
C221 C226 C225 119.9(3) . . ?
C221 C226 H226 120.1 . . ?
C225 C226 H226 120.1 . . ?
C236 C231 C232 120.5(3) . . ?
C236 C231 P2 121.1(2) . . ?
C232 C231 P2 118.3(2) . . ?
C233 C232 C231 120.8(3) . . ?
C233 C232 H232 119.6 . . ?
C231 C232 H232 119.6 . . ?
C234 C233 C232 119.0(3) . . ?
C234 C233 H233 120.5 . . ?
C232 C233 H233 120.5 . . ?
C235 C234 C233 121.8(3) . . ?
C235 C234 H234 119.1 . . ?
C233 C234 H234 119.1 . . ?
C234 C235 C236 120.3(3) . . ?
C234 C235 H235 119.8 . . ?
C236 C235 H235 119.8 . . ?
C231 C236 C235 117.5(3) . . ?
C231 C236 H236 121.3 . . ?
C235 C236 H236 121.3 . . ?
C22 C21 P2 114.04(19) . . ?
C22 C21 H21A 108.7 . . ?
P2 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
P2 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
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 C121 1.787(3) . ?
P1 C131 1.790(2) . ?
P1 C111 1.794(2) . ?
P1 C11 1.802(3) . ?
P2 C211 1.784(2) . ?
P2 C21 1.793(3) . ?
P2 C221 1.794(2) . ?
P2 C231 1.800(3) . ?
B11 B12 1.730(7) . ?
B11 B15 1.751(6) . ?
B11 B13 1.766(7) . ?
B11 B14 1.780(7) . ?
B11 H11 1.16(5) . ?
B11 H11A 0.93(4) . ?
B12 B19 1.782(5) . ?
B12 B15 1.825(6) . ?
B12 B16 1.843(6) . ?
B12 B13 1.868(7) . ?
B12 H12 0.95(5) . ?
B13 B17 1.796(6) . ?
B13 B16 1.798(6) . ?
B13 B14 1.947(6) . ?
B13 H13 1.14(3) . ?
B14 B17 1.760(5) . ?
B14 B18 1.776(6) . ?
B14 B15 1.841(6) . ?
B14 H14 1.15(4) . ?
B14 H11A 0.93(4) . ?
B15 B19 1.777(5) . ?
B15 B18 1.783(5) . ?
B15 H15 1.05(3) . ?
B15 H11A 1.36(3) . ?
B16 B110 1.660(6) . ?
B16 B19 1.811(5) . ?
B16 B17 1.831(5) . ?
B16 H16 1.02(4) . ?
B17 B110 1.711(6) . ?
B17 B18 1.813(5) . ?
B17 H17 1.17(3) . ?
B18 B110 1.660(6) . ?
B18 B19 1.825(6) . ?
B18 H18 1.05(3) . ?
B19 B110 1.717(6) . ?
B19 H19 1.18(3) . ?
B110 H110 1.28(4) . ?
B21 B25 1.705(6) . ?
B21 B22 1.713(7) . ?
B21 B24 1.749(8) . ?
B21 B23 1.797(7) . ?
B21 H21 0.95(7) . ?
B22 B26 1.783(6) . ?
B22 B29 1.784(5) . ?
B22 B23 1.816(6) . ?
B22 B25 1.841(5) . ?
B22 H22 1.04(4) . ?
B23 B26 1.778(6) . ?
B23 B27 1.780(7) . ?
B23 B24 1.944(6) . ?
B23 H23 1.11(3) . ?
B24 B27 1.774(6) . ?
B24 B25 1.802(5) . ?
B24 B28 1.813(6) . ?
B24 H24 1.12(4) . ?
B25 B28 1.762(5) . ?
B25 B29 1.787(5) . ?
B25 H25 1.12(3) . ?
B26 B210 1.657(6) . ?
B26 B29 1.787(5) . ?
B26 B27 1.842(5) . ?
B26 H26 1.09(4) . ?
B27 B210 1.726(8) . ?
B27 B28 1.894(5) . ?
B27 H27 1.23(3) . ?
B27 H21A 0.99(6) . ?
B28 B210 1.667(6) . ?
B28 B29 1.767(5) . ?
B28 H28 1.07(4) . ?
B28 H21A 1.38(7) . ?
B29 B210 1.683(6) . ?
B29 H29 1.17(3) . ?
B210 H210 1.23(4) . ?
B210 H21A 0.86(6) . ?
C111 C116 1.389(4) . ?
C111 C112 1.389(4) . ?
C112 C113 1.389(4) . ?
C112 H112 0.9500 . ?
C113 C114 1.376(4) . ?
C113 H113 0.9500 . ?
C114 C115 1.382(4) . ?
C114 H114 0.9500 . ?
C115 C116 1.368(4) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C122 1.389(4) . ?
C121 C126 1.396(4) . ?
C122 C123 1.383(5) . ?
C122 H122 0.9500 . ?
C123 C124 1.387(5) . ?
C123 H123 0.9500 . ?
C124 C125 1.359(5) . ?
C124 H124 0.9500 . ?
C125 C126 1.365(5) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 C132 1.391(4) . ?
C131 C136 1.398(4) . ?
C132 C133 1.388(4) . ?
C132 H132 0.9500 . ?
C133 C134 1.365(5) . ?
C133 H133 0.9500 . ?
C134 C135 1.381(4) . ?
C134 H134 0.9500 . ?
C135 C136 1.380(4) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C11 C12 1.530(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C211 C212 1.394(4) . ?
C211 C216 1.400(3) . ?
C212 C213 1.381(4) . ?
C212 H212 0.9500 . ?
C213 C214 1.378(5) . ?
C213 H213 0.9500 . ?
C214 C215 1.368(5) . ?
C214 H214 0.9500 . ?
C215 C216 1.388(4) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C226 1.385(4) . ?
C221 C222 1.398(4) . ?
C222 C223 1.387(4) . ?
C222 H222 0.9500 . ?
C223 C224 1.368(5) . ?
C223 H223 0.9500 . ?
C224 C225 1.382(5) . ?
C224 H224 0.9500 . ?
C225 C226 1.388(4) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C231 C236 1.386(4) . ?
C231 C232 1.392(4) . ?
C232 C233 1.386(4) . ?
C232 H232 0.9500 . ?
C233 C234 1.366(5) . ?
C233 H233 0.9500 . ?
C234 C235 1.361(5) . ?
C234 H234 0.9500 . ?
C235 C236 1.433(5) . ?
C235 H235 0.9500 . ?
C236 H236 0.9500 . ?
C21 C22 1.517(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
