#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:48:44 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230271 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/69/7056936.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_7056936
loop_
_publ_author_name
'Schlüter, Florian'
'Bernhardt, Eduard'
'Zhizhin, Konstantin'
_publ_section_title
;
 Diverse chemistry of the dianion [closo-B9H9]2−: synthesis and
 reactivity of its mono-anionic derivative [arachno-B9H12-4,8-Cl2]−
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2553
_journal_paper_doi               10.1039/C7NJ04251E
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C24 H32.04 B9 Cl2.04 P'
_chemical_formula_weight         521.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-08-19 deposited with the CCDC.
2018-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.776(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.2777(7)
_cell_length_b                   10.3096(2)
_cell_length_c                   25.1059(8)
_cell_measurement_reflns_used    15211
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.7716
_cell_measurement_theta_min      3.1290
_cell_volume                     5633.2(3)
_computing_cell_refinement       'CrysAlisPro171.36.24, Oxford Diffraction'
_computing_data_collection       'CrysAlisPro171.36.24, Oxford Diffraction'
_computing_data_reduction        'CrysAlisPro171.36.24, Oxford Diffraction'
_computing_molecular_graphics    'Diamond, v.2.1e (Brandenburg, 2001)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.2705
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type
'Gemini E Ultra,Xcalibur,2K*2K EOS CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube Enhanced (Mo)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            34405
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        30.500
_diffrn_reflns_theta_max         32.846
_diffrn_reflns_theta_min         3.135
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_description       prism
_exptl_crystal_F_000             2166
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichlormethane/Pentane'
_exptl_crystal_size_max          0.4845
_exptl_crystal_size_mid          0.3255
_exptl_crystal_size_min          0.2711
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         9556
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0451P)²+3.4235P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.0986
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8359
_reflns_number_total             9556
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj04251e2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments          'Adding full bibliography for 7056936.cif.'
_cod_database_code               7056936
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
B1 B 0.33865(6) -0.01430(12) 0.14078(5) 0.0230(2) Uani 1 1 d . . .
H1 H 0.3410(7) -0.1190(15) 0.1359(6) 0.028 Uiso 1 1 d . U .
Cl1 Cl 0.34665(2) 0.06926(3) 0.07878(2) 0.03346(7) Uani 1 1 d . . .
B2 B 0.39545(6) -0.09106(13) 0.26914(6) 0.0282(2) Uani 1 1 d . . .
H2 H 0.3875(7) -0.1910(16) 0.2537(7) 0.034 Uiso 1 1 d . U .
H23 H 0.4085(8) -0.0704(17) 0.2153(7) 0.042 Uiso 1 1 d . U .
Cl2 Cl 0.46117(2) -0.07862(4) 0.33683(2) 0.04374(9) Uani 1 1 d . . .
B3 B 0.39279(6) 0.03367(12) 0.21359(5) 0.0230(2) Uani 1 1 d . . .
H3 H 0.4301(7) 0.1022(14) 0.2189(6) 0.028 Uiso 1 1 d . U .
B4 B 0.31768(5) 0.09279(11) 0.18444(5) 0.0209(2) Uani 1 1 d . . .
H4 H 0.3139(6) 0.1960(14) 0.1704(6) 0.025 Uiso 1 1 d . U .
B5 B 0.34857(6) 0.04792(12) 0.25803(5) 0.0232(2) Uani 1 1 d . . .
H5 H 0.3636(7) 0.1186(14) 0.2929(6) 0.028 Uiso 1 1 d . U .
B6 B 0.25777(6) -0.01254(12) 0.14955(5) 0.0246(2) Uani 1 1 d . . .
H6 H 0.2190(7) 0.0084(15) 0.1139(7) 0.029 Uiso 1 1 d . U .
H69 H 0.2600(7) -0.1332(16) 0.1568(7) 0.037 Uiso 1 1 d . U .
B7 B 0.26685(6) 0.03852(12) 0.21960(6) 0.0242(2) Uani 1 1 d . . .
H7 H 0.2353(7) 0.1077(15) 0.2295(6) 0.029 Uiso 1 1 d . U .
B8 B 0.30677(7) -0.08505(12) 0.26656(5) 0.0272(2) Uani 1 1 d . . .
H8 H 0.3010(7) -0.1168(15) 0.3057(7) 0.033 Uiso 1 1 d . U .
H89 H 0.2928(8) -0.1841(17) 0.2325(7) 0.041 Uiso 1 1 d . U .
B9 B 0.24626(6) -0.11898(12) 0.20118(6) 0.0258(2) Uani 1 1 d . . .
H9 H 0.2050(7) -0.1691(15) 0.1965(6) 0.031 Uiso 1 1 d . U .
P P 0.39856(2) 0.51213(2) 0.05515(2) 0.01494(6) Uani 1 1 d . . .
C1 C 0.40927(4) 0.65067(9) 0.01617(4) 0.01675(16) Uani 1 1 d . . .
C2 C 0.40470(4) 0.63773(10) -0.04065(4) 0.01964(17) Uani 1 1 d . . .
H2A H 0.3955 0.5558 -0.0591 0.024 Uiso 1 1 calc R U .
C3 C 0.41371(5) 0.74569(11) -0.07005(5) 0.0240(2) Uani 1 1 d . . .
H3A H 0.4104 0.7375 -0.1087 0.029 Uiso 1 1 calc R U .
C4 C 0.42749(5) 0.86519(11) -0.04311(5) 0.0263(2) Uani 1 1 d . . .
H4A H 0.4347 0.9379 -0.0631 0.032 Uiso 1 1 calc R U .
C5 C 0.43076(5) 0.87905(10) 0.01298(5) 0.0257(2) Uani 1 1 d . . .
H5A H 0.4396 0.9614 0.0310 0.031 Uiso 1 1 calc R U .
C6 C 0.42115(5) 0.77241(10) 0.04275(5) 0.02149(18) Uani 1 1 d . . .
H6A H 0.4226 0.7820 0.0808 0.026 Uiso 1 1 calc R U .
C7 C 0.37637(4) 0.37677(9) 0.00775(4) 0.01661(16) Uani 1 1 d . . .
C8 C 0.42196(5) 0.31869(10) -0.00862(5) 0.0242(2) Uani 1 1 d . . .
H8A H 0.4633 0.3476 0.0073 0.029 Uiso 1 1 calc R U .
C9 C 0.40652(5) 0.21918(11) -0.04809(5) 0.0275(2) Uani 1 1 d . . .
H9A H 0.4372 0.1804 -0.0597 0.033 Uiso 1 1 calc R U .
C10 C 0.34620(5) 0.17592(10) -0.07070(5) 0.0255(2) Uani 1 1 d . . .
H10A H 0.3358 0.1072 -0.0977 0.031 Uiso 1 1 calc R U .
C11 C 0.30128(5) 0.23202(11) -0.05423(5) 0.0243(2) Uani 1 1 d . . .
H11A H 0.2602 0.2014 -0.0697 0.029 Uiso 1 1 calc R U .
C12 C 0.31594(4) 0.33325(10) -0.01507(4) 0.02001(18) Uani 1 1 d . . .
H12A H 0.2850 0.3724 -0.0040 0.024 Uiso 1 1 calc R U .
C13 C 0.34014(4) 0.55056(9) 0.08362(4) 0.01752(17) Uani 1 1 d . . .
C14 C 0.28491(5) 0.60409(10) 0.04750(5) 0.02325(19) Uani 1 1 d . . .
H14A H 0.2794 0.6231 0.0090 0.028 Uiso 1 1 calc R U .
C15 C 0.23810(5) 0.62936(11) 0.06832(5) 0.0263(2) Uani 1 1 d . . .
H15A H 0.2004 0.6653 0.0439 0.032 Uiso 1 1 calc R U .
C16 C 0.24634(5) 0.60233(10) 0.12458(5) 0.0252(2) Uani 1 1 d . . .
H16A H 0.2142 0.6195 0.1386 0.030 Uiso 1 1 calc R U .
C17 C 0.30117(6) 0.55054(13) 0.16048(5) 0.0307(2) Uani 1 1 d . . .
H17A H 0.3066 0.5328 0.1991 0.037 Uiso 1 1 calc R U .
C18 C 0.34845(5) 0.52432(12) 0.14027(5) 0.0270(2) Uani 1 1 d . . .
H18A H 0.3861 0.4888 0.1650 0.032 Uiso 1 1 calc R U .
C19 C 0.46778(4) 0.46818(9) 0.11207(4) 0.01786(17) Uani 1 1 d . . .
C20 C 0.46925(5) 0.34567(10) 0.13679(5) 0.02297(19) Uani 1 1 d . . .
H20A H 0.4352 0.2885 0.1222 0.028 Uiso 1 1 calc R U .
C21 C 0.52063(5) 0.30834(12) 0.18258(5) 0.0275(2) Uani 1 1 d . . .
H21A H 0.5217 0.2259 0.1998 0.033 Uiso 1 1 calc R U .
C22 C 0.57053(5) 0.39184(13) 0.20319(5) 0.0314(2) Uani 1 1 d . . .
H22A H 0.6056 0.3662 0.2346 0.038 Uiso 1 1 calc R U .
C23 C 0.56950(6) 0.51199(13) 0.17833(6) 0.0352(3) Uani 1 1 d . . .
H23A H 0.6041 0.5678 0.1924 0.042 Uiso 1 1 calc R U .
C24 C 0.51790(5) 0.55170(11) 0.13269(5) 0.0266(2) Uani 1 1 d . . .
H24A H 0.5170 0.6346 0.1159 0.032 Uiso 1 1 calc R U .
Cl3 Cl -0.0062(13) 0.1762(7) 0.2441(12) 0.041(4) Uani 0.0441(13) 1 d . U P
H3B H 0.0458 0.1857 0.2839 0.062 Uiso 0.0441(13) 1 calc R U P
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 0 1 0.1299 0.0007 0.0002 0.9983 0.0002 -0.0300 0.0038
-5 1 -31 0.1197 -5.0199 0.9933 -30.9478 -0.0544 1.0058 0.0333
25 -9 -12 0.2017 24.9713 -9.0077 -11.9531 0.0222 -0.0519 -0.9829
-28 -6 21 0.1444 -27.9788 -5.9908 21.0442 -0.8656 -0.2679 0.4176
30 4 -21 0.1583 29.9759 3.9903 -21.0334 0.8005 0.2270 -0.5493
6 14 -8 0.1899 6.0060 13.9982 -8.0902 0.8508 0.2410 0.4602
-25 9 14 0.2557 -24.9698 9.0082 13.9497 -0.0218 -0.0080 0.9905
-4 -14 7 0.1920 -4.0076 -13.9988 7.0891 -0.8113 -0.2395 -0.5071
4 10 -26 0.1586 3.9893 9.9938 -26.0299 0.5972 0.7838 0.2572
15 6 -32 0.1598 14.9761 5.9903 -32.0078 0.6047 0.7822 -0.1798
27 -6 -22 0.2079 26.9661 -6.0103 -21.9594 0.2168 0.2377 -0.9314
7 -12 15 0.1997 6.9958 -11.9985 15.0468 -0.4861 -0.6232 -0.6248
-11 -7 30 0.1509 -10.9803 -6.9915 30.0124 -0.5781 -0.7854 0.0417
-20 -3 33 0.1759 -19.9702 -2.9890 32.9926 -0.5466 -0.7225 0.4241
-13 12 -8 0.2427 -12.9881 12.0012 -8.0503 0.3685 0.4988 0.7808
25 5 8 0.1524 25.0005 4.9983 7.9179 0.7606 -0.5642 -0.2863
11 10 17 0.1783 11.0183 10.0032 16.8881 0.7465 -0.6037 0.2711
-14 12 18 0.2471 -13.9684 12.0077 17.9073 0.3549 -0.2656 0.9018
12 -12 -19 0.2226 11.9685 -12.0076 -18.9029 -0.3949 0.3240 -0.8626
30 0 2 0.1797 29.9888 -0.0044 1.9552 0.5965 -0.4866 -0.6384
-29 7 10 0.2560 -28.9731 7.0077 9.9756 -0.2070 0.1563 0.9728
30 6 -9 0.1555 29.9869 5.9934 -9.0672 0.9082 -0.1200 -0.4148
11 13 2 0.1936 11.0103 12.9998 1.8929 0.9001 -0.1358 0.3465
-30 -6 9 0.1650 -29.9869 -5.9934 9.0672 -0.9082 0.1200 0.4148
-19 -12 2 0.2098 -19.0029 -11.9974 2.1046 -1.0057 0.1360 -0.1146
8 -14 -9 0.2178 7.9755 -14.0047 -8.9006 -0.5767 0.0690 -0.8268
-1 3 -32 0.1181 -1.0202 2.9926 -31.9652 0.1296 0.9912 0.0319
-24 10 3 0.2493 -23.9773 10.0055 2.9600 0.0479 0.3135 0.9712
16 -8 15 0.1985 15.9961 -7.9996 15.0071 -0.0977 -0.7264 -0.6415
21 -7 -29 0.2092 20.9624 -7.0111 -28.9326 0.0435 0.5265 -0.8732
10 3 27 0.1312 10.0189 3.0052 26.9203 0.3623 -0.9323 0.0209
-15 10 25 0.2305 -14.9648 10.0094 24.9106 0.2319 -0.4735 0.8616
1 6 29 0.1659 1.0273 6.0074 28.9090 0.3412 -0.8456 0.3552
-15 -1 -23 0.1437 -15.0118 -1.0033 -22.9338 -0.3559 0.8960 0.1907
14 -9 -26 0.2109 13.9655 -9.0094 -25.9143 -0.1996 0.5238 -0.7996
31 5 -7 0.1555 30.9869 4.9937 -7.0651 0.8762 -0.2003 -0.4729
-18 -6 31 0.1479 -17.9756 -5.9900 31.0136 -0.6645 -0.7096 0.2405
-10 -9 27 0.1646 -9.9850 -8.9925 27.0297 -0.6637 -0.7222 -0.0799
28 -3 6 0.1843 27.9895 -3.0033 5.9716 0.4005 -0.5965 -0.7129
19 3 19 0.1415 19.0092 3.0018 18.9213 0.5392 -0.8207 -0.2036
8 7 25 0.1583 8.0224 7.0054 24.8992 0.5317 -0.8192 0.2334
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
B4 B1 Cl1 111.68(8) .
B4 B1 B3 57.52(7) .
Cl1 B1 B3 117.62(7) .
B4 B1 B6 55.42(6) .
Cl1 B1 B6 118.42(7) .
B3 B1 B6 103.07(8) .
B4 B1 H1 137.3(8) .
Cl1 B1 H1 110.1(8) .
B3 B1 H1 109.1(8) .
B6 B1 H1 96.3(8) .
B5 B2 Cl2 110.74(8) .
B5 B2 B3 58.08(7) .
Cl2 B2 B3 115.71(8) .
B5 B2 B8 53.73(7) .
Cl2 B2 B8 121.72(8) .
B3 B2 B8 100.87(8) .
B5 B2 H2 133.9(8) .
Cl2 B2 H2 111.9(8) .
B3 B2 H2 115.1(8) .
B8 B2 H2 88.6(8) .
B5 B2 H23 93.1(7) .
Cl2 B2 H23 116.9(7) .
B3 B2 H23 36.9(7) .
B8 B2 H23 119.4(7) .
H2 B2 H23 83.0(10) .
B4 B3 B5 61.09(7) .
B4 B3 B1 57.26(6) .
B5 B3 B1 107.15(8) .
B4 B3 B2 108.27(8) .
B5 B3 B2 57.58(7) .
B1 B3 B2 112.03(8) .
B4 B3 H23 127.5(9) .
B5 B3 H23 107.8(9) .
B1 B3 H23 83.3(9) .
B2 B3 H23 52.9(9) .
B4 B3 H3 117.4(8) .
B5 B3 H3 119.0(8) .
B1 B3 H3 121.3(8) .
B2 B3 H3 122.4(8) .
H23 B3 H3 112.2(12) .
B6 B4 B1 68.97(7) .
B6 B4 B3 119.83(9) .
B1 B4 B3 65.22(7) .
B6 B4 B5 108.39(8) .
B1 B4 B5 112.71(8) .
B3 B4 B5 60.11(7) .
B6 B4 B7 60.22(7) .
B1 B4 B7 119.44(8) .
B3 B4 B7 114.87(8) .
B5 B4 B7 60.41(7) .
B6 B4 H4 118.6(7) .
B1 B4 H4 114.5(7) .
B3 B4 H4 114.8(7) .
B5 B4 H4 122.0(7) .
B7 B4 H4 117.4(7) .
B8 B5 B2 71.42(8) .
B8 B5 B3 119.20(9) .
B2 B5 B3 64.34(7) .
B8 B5 B4 107.08(9) .
B2 B5 B4 111.91(8) .
B3 B5 B4 58.79(7) .
B8 B5 B7 59.56(7) .
B2 B5 B7 121.13(9) .
B3 B5 B7 113.36(8) .
B4 B5 B7 60.04(7) .
B8 B5 H5 117.4(8) .
B2 B5 H5 114.2(8) .
B3 B5 H5 117.7(8) .
B4 B5 H5 123.4(8) .
B7 B5 H5 116.1(8) .
B4 B6 B7 61.54(7) .
B4 B6 B9 108.50(9) .
B7 B6 B9 57.31(7) .
B4 B6 B1 55.61(6) .
B7 B6 B1 109.30(8) .
B9 B6 B1 118.00(9) .
B4 B6 H6 126.7(8) .
B7 B6 H6 123.5(8) .
B9 B6 H6 116.3(8) .
B1 B6 H6 118.4(8) .
B4 B6 H69 124.1(7) .
B7 B6 H69 99.5(7) .
B9 B6 H69 45.3(7) .
B1 B6 H69 90.9(7) .
H6 B6 H69 108.0(11) .
B9 B7 B8 61.62(7) .
B9 B7 B6 61.77(7) .
B8 B7 B6 107.34(9) .
B9 B7 B4 109.45(8) .
B8 B7 B4 105.72(9) .
B6 B7 B4 58.24(7) .
B9 B7 B5 109.69(9) .
B8 B7 B5 58.33(7) .
B6 B7 B5 106.14(8) .
B4 B7 B5 59.55(7) .
B9 B7 H7 121.7(8) .
B8 B7 H7 123.2(8) .
B6 B7 H7 123.7(8) .
B4 B7 H7 120.8(8) .
B5 B7 H7 120.0(8) .
B5 B8 B7 62.11(7) .
B5 B8 B9 109.65(9) .
B7 B8 B9 57.78(7) .
B5 B8 B2 54.85(7) .
B7 B8 B2 109.31(8) .
B9 B8 B2 118.95(9) .
B5 B8 H8 127.1(8) .
B7 B8 H8 128.1(8) .
B9 B8 H8 117.6(8) .
B2 B8 H8 114.2(8) .
B5 B8 H89 124.1(7) .
B7 B8 H89 100.3(8) .
B9 B8 H89 46.0(7) .
B2 B8 H89 90.7(7) .
H8 B8 H89 106.0(11) .
B7 B9 B8 60.60(7) .
B7 B9 B6 60.92(7) .
B8 B9 B6 105.96(8) .
B7 B9 H69 102.3(7) .
B8 B9 H69 117.9(7) .
B6 B9 H69 44.5(7) .
B7 B9 H89 103.7(8) .
B8 B9 H89 46.8(8) .
B6 B9 H89 117.1(7) .
H69 B9 H89 93.3(10) .
B7 B9 H9 130.4(8) .
B8 B9 H9 126.0(8) .
B6 B9 H9 125.6(8) .
H69 B9 H9 110.3(11) .
H89 B9 H9 110.3(11) .
C7 P C13 110.95(4) .
C7 P C19 107.42(4) .
C13 P C19 109.45(5) .
C7 P C1 108.72(4) .
C13 P C1 108.25(4) .
C19 P C1 112.07(4) .
C2 C1 C6 120.10(9) .
C2 C1 P 120.28(7) .
C6 C1 P 119.61(7) .
C3 C2 C1 119.56(10) .
C3 C2 H2A 120.2 .
C1 C2 H2A 120.2 .
C4 C3 C2 120.26(10) .
C4 C3 H3A 119.9 .
C2 C3 H3A 119.9 .
C3 C4 C5 120.34(10) .
C3 C4 H4A 119.8 .
C5 C4 H4A 119.8 .
C4 C5 C6 120.09(10) .
C4 C5 H5A 120.0 .
C6 C5 H5A 120.0 .
C5 C6 C1 119.60(10) .
C5 C6 H6A 120.2 .
C1 C6 H6A 120.2 .
C12 C7 C8 120.10(9) .
C12 C7 P 122.49(7) .
C8 C7 P 117.32(7) .
C9 C8 C7 119.74(10) .
C9 C8 H8A 120.1 .
C7 C8 H8A 120.1 .
C8 C9 C10 119.98(10) .
C8 C9 H9A 120.0 .
C10 C9 H9A 120.0 .
C11 C10 C9 120.44(10) .
C11 C10 H10A 119.8 .
C9 C10 H10A 119.8 .
C10 C11 C12 120.26(10) .
C10 C11 H11A 119.9 .
C12 C11 H11A 119.9 .
C11 C12 C7 119.47(9) .
C11 C12 H12A 120.3 .
C7 C12 H12A 120.3 .
C18 C13 C14 120.15(9) .
C18 C13 P 120.98(7) .
C14 C13 P 118.85(8) .
C15 C14 C13 119.57(10) .
C15 C14 H14A 120.2 .
C13 C14 H14A 120.2 .
C16 C15 C14 120.15(10) .
C16 C15 H15A 119.9 .
C14 C15 H15A 119.9 .
C17 C16 C15 120.31(10) .
C17 C16 H16A 119.8 .
C15 C16 H16A 119.8 .
C16 C17 C18 120.26(11) .
C16 C17 H17A 119.9 .
C18 C17 H17A 119.9 .
C17 C18 C13 119.55(10) .
C17 C18 H18A 120.2 .
C13 C18 H18A 120.2 .
C24 C19 C20 120.42(9) .
C24 C19 P 122.52(8) .
C20 C19 P 117.04(7) .
C21 C20 C19 119.68(10) .
C21 C20 H20A 120.2 .
C19 C20 H20A 120.2 .
C20 C21 C22 119.84(11) .
C20 C21 H21A 120.1 .
C22 C21 H21A 120.1 .
C23 C22 C21 120.54(10) .
C23 C22 H22A 119.7 .
C21 C22 H22A 119.7 .
C22 C23 C24 120.36(11) .
C22 C23 H23A 119.8 .
C24 C23 H23A 119.8 .
C19 C24 C23 119.15(11) .
C19 C24 H24A 120.4 .
C23 C24 H24A 120.4 .
Cl2 Cl3 H3B 180.0 6_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 B4 1.7431(17) .
B1 Cl1 1.8453(12) .
B1 B3 1.8816(17) .
B1 B6 1.9715(17) .
B1 H1 1.090(15) .
B2 B5 1.7624(18) .
B2 Cl2 1.8439(14) .
B2 B3 1.8818(18) .
B2 B8 2.043(2) .
B2 H2 1.094(16) .
B2 H23 1.501(17) .
B3 B4 1.7482(17) .
B3 B5 1.7721(17) .
B3 H23 1.129(17) .
B3 H3 1.091(15) .
B4 B6 1.7391(17) .
B4 B5 1.7892(17) .
B4 B7 1.7981(16) .
B4 H4 1.115(14) .
B5 B8 1.7377(18) .
B5 B7 1.8047(18) .
B5 H5 1.097(15) .
B6 B7 1.7752(18) .
B6 B9 1.7897(17) .
B6 H6 1.043(15) .
B6 H69 1.255(16) .
B7 B9 1.7096(18) .
B7 B8 1.7605(19) .
B7 H7 1.114(15) .
B8 B9 1.7779(19) .
B8 H8 1.090(15) .
B8 H89 1.297(17) .
B9 H69 1.271(16) .
B9 H89 1.280(17) .
B9 H9 1.060(15) .
P C7 1.7871(10) .
P C13 1.7907(9) .
P C19 1.7917(10) .
P C1 1.7981(10) .
C1 C2 1.3987(13) .
C1 C6 1.4021(14) .
C2 C3 1.3919(14) .
C2 H2A 0.9500 .
C3 C4 1.3872(16) .
C3 H3A 0.9500 .
C4 C5 1.3905(17) .
C4 H4A 0.9500 .
C5 C6 1.3913(15) .
C5 H5A 0.9500 .
C6 H6A 0.9500 .
C7 C12 1.3916(13) .
C7 C8 1.4012(13) .
C8 C9 1.3823(15) .
C8 H8A 0.9500 .
C9 C10 1.3882(16) .
C9 H9A 0.9500 .
C10 C11 1.3805(16) .
C10 H10A 0.9500 .
C11 C12 1.3907(15) .
C11 H11A 0.9500 .
C12 H12A 0.9500 .
C13 C18 1.3923(14) .
C13 C14 1.3973(14) .
C14 C15 1.3901(14) .
C14 H14A 0.9500 .
C15 C16 1.3848(17) .
C15 H15A 0.9500 .
C16 C17 1.3820(17) .
C16 H16A 0.9500 .
C17 C18 1.3920(15) .
C17 H17A 0.9500 .
C18 H18A 0.9500 .
C19 C24 1.3937(14) .
C19 C20 1.4022(14) .
C20 C21 1.3875(15) .
C20 H20A 0.9500 .
C21 C22 1.3898(18) .
C21 H21A 0.9500 .
C22 C23 1.3834(19) .
C22 H22A 0.9500 .
C23 C24 1.3951(16) .
C23 H23A 0.9500 .
C24 H24A 0.9500 .
Cl3 Cl2 13.01(2) 6_455
Cl3 H3B 1.2700 .
