#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:50:02 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179766 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/62/7006267.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_7006267
loop_
_publ_author_name
'Molinos, Eduardo'
'Brayshaw, Simon K.'
'Kociok-Köhn, Gabrielle'
'Weller, Andrew S.'
_publ_section_title
;
 Cationic rhodium mono-phosphine fragments partnered with carborane
 monoanions [closo-CB11H6X6]- (X = H, Br). Synthesis, structures and
 reactivity with alkenes.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4829
_journal_page_last               4844
_journal_paper_doi               10.1039/b711468k
_journal_year                    2007
_chemical_formula_moiety         'C19 H41 B11 Br6 P Rh, C6 H5 F'
_chemical_formula_sum            'C25 H46 B11 Br6 F P Rh'
_chemical_formula_weight         1097.87
_chemical_name_common            'Compound 4b'
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 100.8460(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.7857(3)
_cell_length_b                   13.1635(2)
_cell_length_c                   23.1199(2)
_cell_measurement_reflns_used    55280
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     7707.40(16)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection
'Collect, Nonius program suite version 1.9 (1997)'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'ORTEP3 for Windows - L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material  'SHELX97-2, G. M. Sheldrick'
_computing_structure_refinement
;
SHELX97-2 Program for Crystal Structure Analysis. G. M. Sheldrick,
Institut f. Anorg. Chemie der Universität, Tammanstrasse 4,
D-3400 Göttingen, Germany, 1998.
;
_computing_structure_solution
;
SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. ,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
(1999) J. Appl. Cryst. 32, 115-119.
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '358 1.5 degree images with φ and ω scans'
_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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            42541
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         4.25
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    6.733
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4240
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         8692
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0311P)²+17.1805P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0666
_reflns_number_gt                7863
_reflns_number_total             8692
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b711468k.txt
_cod_data_source_block           k05asw13
_cod_original_cell_volume        7703.90(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7006267
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh Rh 0.108733(7) 0.385111(16) 0.056755(8) 0.01757(5) Uani 1 1 d . . .
H1A H 0.0808(15) 0.364(3) -0.0025(17) 0.049(11) Uiso 1 1 d . . .
H1B H 0.0621(12) 0.448(3) 0.0572(14) 0.030(8) Uiso 1 1 d . . .
P P 0.13409(2) 0.52143(5) 0.01311(3) 0.01651(13) Uani 1 1 d . . .
C2 C 0.11895(10) 0.6458(2) 0.04399(11) 0.0207(5) Uani 1 1 d . . .
H2 H 0.1452 0.6953 0.0337 0.025 Uiso 1 1 calc R . .
C3 C 0.12738(11) 0.6434(2) 0.11213(11) 0.0260(6) Uani 1 1 d . . .
H3A H 0.1024 0.5944 0.1244 0.031 Uiso 1 1 calc R . .
H3B H 0.1637 0.6198 0.1282 0.031 Uiso 1 1 calc R . .
C4 C 0.11896(12) 0.7484(3) 0.13760(14) 0.0322(7) Uani 1 1 d . . .
H4A H 0.1232 0.7434 0.1810 0.039 Uiso 1 1 calc R . .
H4B H 0.1460 0.7960 0.1285 0.039 Uiso 1 1 calc R . .
C5 C 0.06438(12) 0.7895(3) 0.11228(14) 0.0334(7) Uani 1 1 d . . .
H5A H 0.0605 0.8585 0.1279 0.040 Uiso 1 1 calc R . .
H5B H 0.0372 0.7453 0.1242 0.040 Uiso 1 1 calc R . .
C6 C 0.05641(13) 0.7934(3) 0.04520(14) 0.0361(7) Uani 1 1 d . . .
H6A H 0.0818 0.8422 0.0335 0.043 Uiso 1 1 calc R . .
H6B H 0.0203 0.8182 0.0291 0.043 Uiso 1 1 calc R . .
C7 C 0.06412(11) 0.6895(3) 0.01878(13) 0.0288(6) Uani 1 1 d . . .
H7A H 0.0600 0.6958 -0.0245 0.035 Uiso 1 1 calc R . .
H7B H 0.0366 0.6423 0.0273 0.035 Uiso 1 1 calc R . .
C8 C 0.20627(9) 0.5245(2) 0.01490(10) 0.0174(5) Uani 1 1 d . . .
H8 H 0.2142 0.4621 -0.0065 0.021 Uiso 1 1 calc R . .
C9 C 0.22405(10) 0.6142(2) -0.01919(11) 0.0221(5) Uani 1 1 d . . .
H9A H 0.2015 0.6182 -0.0588 0.026 Uiso 1 1 calc R . .
H9B H 0.2200 0.6784 0.0018 0.026 Uiso 1 1 calc R . .
C10 C 0.28177(10) 0.6009(2) -0.02516(12) 0.0251(6) Uani 1 1 d . . .
H10A H 0.2850 0.5399 -0.0492 0.030 Uiso 1 1 calc R . .
H10B H 0.2930 0.6606 -0.0459 0.030 Uiso 1 1 calc R . .
C11 C 0.31782(10) 0.5899(2) 0.03450(12) 0.0272(6) Uani 1 1 d . . .
H11A H 0.3179 0.6540 0.0569 0.033 Uiso 1 1 calc R . .
H11B H 0.3544 0.5766 0.0290 0.033 Uiso 1 1 calc R . .
C12 C 0.29933(10) 0.5029(2) 0.06913(12) 0.0257(6) Uani 1 1 d . . .
H12A H 0.3223 0.4987 0.1085 0.031 Uiso 1 1 calc R . .
H12B H 0.3024 0.4380 0.0484 0.031 Uiso 1 1 calc R . .
C13 C 0.24189(10) 0.5184(2) 0.07616(11) 0.0220(5) Uani 1 1 d . . .
H13A H 0.2389 0.5819 0.0983 0.026 Uiso 1 1 calc R . .
H13B H 0.2306 0.4611 0.0986 0.026 Uiso 1 1 calc R . .
C14 C 0.10639(9) 0.5289(2) -0.06714(10) 0.0191(5) Uani 1 1 d . . .
H14 H 0.1124 0.5998 -0.0800 0.023 Uiso 1 1 calc R . .
C15 C 0.04651(10) 0.5081(2) -0.08387(11) 0.0249(6) Uani 1 1 d . . .
H15A H 0.0393 0.4362 -0.0755 0.030 Uiso 1 1 calc R . .
H15B H 0.0274 0.5515 -0.0598 0.030 Uiso 1 1 calc R . .
C16 C 0.02673(11) 0.5304(3) -0.14945(12) 0.0330(7) Uani 1 1 d . . .
H16A H -0.0117 0.5173 -0.1596 0.040 Uiso 1 1 calc R . .
H16B H 0.0328 0.6029 -0.1574 0.040 Uiso 1 1 calc R . .
C17 C 0.05505(12) 0.4645(3) -0.18739(12) 0.0390(8) Uani 1 1 d . . .
H17A H 0.0440 0.4847 -0.2292 0.047 Uiso 1 1 calc R . .
H17B H 0.0448 0.3927 -0.1837 0.047 Uiso 1 1 calc R . .
C18 C 0.11492(11) 0.4741(3) -0.16978(12) 0.0322(7) Uani 1 1 d . . .
H18A H 0.1258 0.5426 -0.1805 0.039 Uiso 1 1 calc R . .
H18B H 0.1318 0.4237 -0.1921 0.039 Uiso 1 1 calc R . .
C19 C 0.13453(10) 0.4571(2) -0.10372(11) 0.0236(5) Uani 1 1 d . . .
H19A H 0.1731 0.4693 -0.0939 0.028 Uiso 1 1 calc R . .
H19B H 0.1279 0.3858 -0.0937 0.028 Uiso 1 1 calc R . .
C1 C 0.18430(11) 0.0221(2) 0.19986(11) 0.0241(5) Uani 1 1 d . . .
H1 H 0.1904 -0.0619 0.2046 0.029 Uiso 1 1 calc R . .
B2 B 0.12093(12) 0.0660(3) 0.19282(13) 0.0239(6) Uani 1 1 d . . .
H2A H 0.0851 0.0180 0.1926 0.029 Uiso 1 1 calc R . .
B3 B 0.15505(12) 0.0656(2) 0.13209(13) 0.0220(6) Uani 1 1 d . . .
H3 H 0.1414 0.0175 0.0921 0.026 Uiso 1 1 calc R . .
B4 B 0.22387(12) 0.0860(2) 0.16111(13) 0.0221(6) Uani 1 1 d . . .
H4 H 0.2554 0.0509 0.1402 0.027 Uiso 1 1 calc R . .
B5 B 0.23191(12) 0.0993(3) 0.23892(13) 0.0238(6) Uani 1 1 d . . .
H5 H 0.2686 0.0727 0.2690 0.029 Uiso 1 1 calc R . .
B6 B 0.16849(13) 0.0867(3) 0.25862(13) 0.0245(6) Uani 1 1 d . . .
H6 H 0.1638 0.0516 0.3015 0.029 Uiso 1 1 calc R . .
B7 B 0.12071(11) 0.1747(2) 0.14839(12) 0.0183(5) Uani 1 1 d . . .
Br7 Br 0.059190(10) 0.22984(2) 0.093546(11) 0.02308(6) Uani 1 1 d . . .
B8 B 0.18351(11) 0.1870(2) 0.12862(12) 0.0179(5) Uani 1 1 d . . .
Br8 Br 0.188399(10) 0.25145(2) 0.052924(11) 0.02180(6) Uani 1 1 d . . .
B9 B 0.23125(11) 0.2089(2) 0.19389(12) 0.0192(6) Uani 1 1 d . . .
Br9 Br 0.293679(10) 0.29135(2) 0.192796(12) 0.02673(7) Uani 1 1 d . . .
B10 B 0.19682(12) 0.2091(2) 0.25465(12) 0.0206(6) Uani 1 1 d . . .
Br10 Br 0.221357(11) 0.29146(2) 0.324489(11) 0.02810(7) Uani 1 1 d . . .
B11 B 0.12812(11) 0.1882(2) 0.22613(12) 0.0203(6) Uani 1 1 d . . .
Br11 Br 0.072752(12) 0.24747(2) 0.261724(13) 0.03040(7) Uani 1 1 d . . .
B12 B 0.16693(11) 0.2632(2) 0.18599(12) 0.0169(5) Uani 1 1 d . . .
Br12 Br 0.152475(9) 0.407985(19) 0.172838(10) 0.01914(6) Uani 1 1 d . . .
C21 C 0.04128(17) -0.0153(4) -0.1139(4) 0.089(2) Uani 1 1 d . . .
H21 H 0.0273 -0.0790 -0.1051 0.106 Uiso 1 1 calc R . .
C22 C 0.04536(18) 0.0131(4) -0.1725(3) 0.0730(16) Uani 1 1 d . B .
H22 H 0.0346 -0.0329 -0.2042 0.088 Uiso 1 1 calc R . .
C23 C 0.0641(2) 0.1036(4) -0.1826(2) 0.0682(13) Uani 1 1 d . . .
C24 C 0.07994(16) 0.1687(4) -0.1402(3) 0.0685(14) Uani 1 1 d . B .
H24 H 0.0931 0.2329 -0.1495 0.082 Uiso 1 1 calc R . .
C25 C 0.07793(16) 0.1468(4) -0.0838(2) 0.0633(13) Uani 1 1 d . . .
H25 H 0.0898 0.1952 -0.0537 0.076 Uiso 1 1 calc R B .
C26 C 0.05944(18) 0.0579(5) -0.0700(2) 0.0652(13) Uani 1 1 d . A .
F1 F 0.0592(2) 0.0394(5) -0.0150(2) 0.104(2) Uani 0.60 1 d P A 1
F1A F 0.0737(4) 0.1402(11) -0.2279(5) 0.140(5) Uani 0.40 1 d P B 2
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'
Br Br -0.2901 2.4595 '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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
P Rh Br7 167.786(18) . . ?
P Rh Br8 102.689(18) . . ?
Br7 Rh Br8 85.627(10) . . ?
P Rh Br12 104.818(18) . . ?
Br7 Rh Br12 84.491(9) . . ?
Br8 Rh Br12 85.884(9) . . ?
P Rh H1A 81.9(16) . . ?
Br7 Rh H1A 88.5(16) . . ?
Br8 Rh H1A 95.3(16) . . ?
Br12 Rh H1A 172.8(16) . . ?
P Rh H1B 82.0(13) . . ?
Br7 Rh H1B 89.2(13) . . ?
Br8 Rh H1B 173.9(14) . . ?
Br12 Rh H1B 96.9(13) . . ?
H1A Rh H1B 81(2) . . ?
C8 P C2 104.76(12) . . ?
C8 P C14 102.51(11) . . ?
C2 P C14 105.52(12) . . ?
C8 P Rh 112.86(9) . . ?
C2 P Rh 115.94(9) . . ?
C14 P Rh 113.93(9) . . ?
C7 C2 C3 109.6(2) . . ?
C7 C2 P 115.45(19) . . ?
C3 C2 P 111.94(19) . . ?
C7 C2 H2 106.4 . . ?
C3 C2 H2 106.4 . . ?
P C2 H2 106.4 . . ?
C4 C3 C2 111.7(2) . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C5 C4 C3 111.2(2) . . ?
C5 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C4 C5 C6 110.0(3) . . ?
C4 C5 H5A 109.7 . . ?
C6 C5 H5A 109.7 . . ?
C4 C5 H5B 109.7 . . ?
C6 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C5 C6 C7 111.9(3) . . ?
C5 C6 H6A 109.2 . . ?
C7 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
C7 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C6 C7 C2 111.3(2) . . ?
C6 C7 H7A 109.4 . . ?
C2 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
C2 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C9 C8 C13 109.2(2) . . ?
C9 C8 P 113.62(17) . . ?
C13 C8 P 116.27(17) . . ?
C9 C8 H8 105.6 . . ?
C13 C8 H8 105.6 . . ?
P C8 H8 105.6 . . ?
C10 C9 C8 110.4(2) . . ?
C10 C9 H9A 109.6 . . ?
C8 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C11 C10 C9 111.6(2) . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C10 C11 C12 110.5(2) . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 C13 111.0(2) . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C12 C13 C8 109.3(2) . . ?
C12 C13 H13A 109.8 . . ?
C8 C13 H13A 109.8 . . ?
C12 C13 H13B 109.8 . . ?
C8 C13 H13B 109.8 . . ?
H13A C13 H13B 108.3 . . ?
C19 C14 C15 107.8(2) . . ?
C19 C14 P 112.53(17) . . ?
C15 C14 P 114.74(17) . . ?
C19 C14 H14 107.1 . . ?
C15 C14 H14 107.1 . . ?
P C14 H14 107.1 . . ?
C16 C15 C14 110.1(2) . . ?
C16 C15 H15A 109.6 . . ?
C14 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C17 C16 C15 110.8(3) . . ?
C17 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C16 C17 C18 111.9(3) . . ?
C16 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 C19 112.4(2) . . ?
C17 C18 H18A 109.1 . . ?
C19 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
C19 C18 H18B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 C14 110.9(2) . . ?
C18 C19 H19A 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 108.0 . . ?
B4 C1 B3 63.64(17) . . ?
B4 C1 B2 116.1(2) . . ?
B3 C1 B2 63.25(17) . . ?
B4 C1 B5 62.80(18) . . ?
B3 C1 B5 115.7(2) . . ?
B2 C1 B5 115.2(2) . . ?
B4 C1 B6 115.3(2) . . ?
B3 C1 B6 115.6(2) . . ?
B2 C1 B6 62.80(18) . . ?
B5 C1 B6 62.79(18) . . ?
B4 C1 H1 116.9 . . ?
B3 C1 H1 116.8 . . ?
B2 C1 H1 117.1 . . ?
B5 C1 H1 117.5 . . ?
B6 C1 H1 117.5 . . ?
C1 B2 B7 103.2(2) . . ?
C1 B2 B11 104.1(2) . . ?
B7 B2 B11 60.41(17) . . ?
C1 B2 B6 58.67(17) . . ?
B7 B2 B6 107.4(2) . . ?
B11 B2 B6 59.63(17) . . ?
C1 B2 B3 58.16(16) . . ?
B7 B2 B3 59.60(17) . . ?
B11 B2 B3 108.4(2) . . ?
B6 B2 B3 107.9(2) . . ?
C1 B2 H2A 125.6 . . ?
B7 B2 H2A 123.0 . . ?
B11 B2 H2A 122.1 . . ?
B6 B2 H2A 121.6 . . ?
B3 B2 H2A 121.4 . . ?
C1 B3 B7 103.3(2) . . ?
C1 B3 B8 103.3(2) . . ?
B7 B3 B8 60.18(17) . . ?
C1 B3 B2 58.59(16) . . ?
B7 B3 B2 59.32(17) . . ?
B8 B3 B2 107.6(2) . . ?
C1 B3 B4 58.11(16) . . ?
B7 B3 B4 107.4(2) . . ?
B8 B3 B4 59.43(17) . . ?
B2 B3 B4 107.7(2) . . ?
C1 B3 H3 125.8 . . ?
B7 B3 H3 122.9 . . ?
B8 B3 H3 122.8 . . ?
B2 B3 H3 121.6 . . ?
B4 B3 H3 121.8 . . ?
C1 B4 B8 103.4(2) . . ?
C1 B4 B5 58.94(17) . . ?
B8 B4 B5 107.6(2) . . ?
C1 B4 B9 104.6(2) . . ?
B8 B4 B9 60.32(17) . . ?
B5 B4 B9 59.87(17) . . ?
C1 B4 B3 58.25(16) . . ?
B8 B4 B3 59.48(17) . . ?
B5 B4 B3 108.1(2) . . ?
B9 B4 B3 108.3(2) . . ?
C1 B4 H4 125.3 . . ?
B8 B4 H4 123.0 . . ?
B5 B4 H4 121.4 . . ?
B9 B4 H4 122.1 . . ?
B3 B4 H4 121.5 . . ?
C1 B5 B9 104.2(2) . . ?
C1 B5 B10 104.3(2) . . ?
B9 B5 B10 60.72(17) . . ?
C1 B5 B4 58.26(17) . . ?
B9 B5 B4 60.10(17) . . ?
B10 B5 B4 108.6(2) . . ?
C1 B5 B6 58.64(17) . . ?
B9 B5 B6 108.5(2) . . ?
B10 B5 B6 59.86(18) . . ?
B4 B5 B6 108.1(2) . . ?
C1 B5 H5 125.4 . . ?
B9 B5 H5 122.1 . . ?
B10 B5 H5 122.1 . . ?
B4 B5 H5 121.3 . . ?
B6 B5 H5 121.4 . . ?
C1 B6 B11 104.3(2) . . ?
C1 B6 B10 104.3(2) . . ?
B11 B6 B10 60.61(17) . . ?
C1 B6 B2 58.52(17) . . ?
B11 B6 B2 59.95(17) . . ?
B10 B6 B2 108.5(2) . . ?
C1 B6 B5 58.58(17) . . ?
B11 B6 B5 108.4(2) . . ?
B10 B6 B5 59.85(18) . . ?
B2 B6 B5 108.2(2) . . ?
C1 B6 H6 125.3 . . ?
B11 B6 H6 122.2 . . ?
B10 B6 H6 122.2 . . ?
B2 B6 H6 121.3 . . ?
B5 B6 H6 121.4 . . ?
B2 B7 B3 61.08(17) . . ?
B2 B7 B8 108.8(2) . . ?
B3 B7 B8 59.96(17) . . ?
B2 B7 B12 108.7(2) . . ?
B3 B7 B12 108.8(2) . . ?
B8 B7 B12 60.22(16) . . ?
B2 B7 B11 60.27(17) . . ?
B3 B7 B11 109.5(2) . . ?
B8 B7 B11 108.77(19) . . ?
B12 B7 B11 60.34(16) . . ?
B2 B7 Br7 125.99(18) . . ?
B3 B7 Br7 122.51(18) . . ?
B8 B7 Br7 117.67(17) . . ?
B12 B7 Br7 117.25(18) . . ?
B11 B7 Br7 122.17(18) . . ?
B7 Br7 Rh 96.47(9) . . ?
B4 B8 B3 61.09(17) . . ?
B4 B8 B7 108.4(2) . . ?
B3 B8 B7 59.86(17) . . ?
B4 B8 B12 108.23(19) . . ?
B3 B8 B12 108.5(2) . . ?
B7 B8 B12 59.96(16) . . ?
B4 B8 B9 60.26(16) . . ?
B3 B8 B9 109.6(2) . . ?
B7 B8 B9 108.42(19) . . ?
B12 B8 B9 60.14(16) . . ?
B4 B8 Br8 124.80(18) . . ?
B3 B8 Br8 121.78(18) . . ?
B7 B8 Br8 118.88(17) . . ?
B12 B8 Br8 118.92(18) . . ?
B9 B8 Br8 122.19(18) . . ?
B8 Br8 Rh 94.29(8) . . ?
B5 B9 B4 60.02(17) . . ?
B5 B9 B8 107.1(2) . . ?
B4 B9 B8 59.43(16) . . ?
B5 B9 B12 107.0(2) . . ?
B4 B9 B12 107.3(2) . . ?
B8 B9 B12 59.82(15) . . ?
B5 B9 B10 59.68(17) . . ?
B4 B9 B10 107.7(2) . . ?
B8 B9 B10 107.30(19) . . ?
B12 B9 B10 59.53(16) . . ?
B5 B9 Br9 122.94(18) . . ?
B4 B9 Br9 121.56(18) . . ?
B8 B9 Br9 121.38(18) . . ?
B12 B9 Br9 122.05(19) . . ?
B10 B9 Br9 122.77(18) . . ?
B12 B10 B5 107.2(2) . . ?
B12 B10 B6 107.2(2) . . ?
B5 B10 B6 60.29(18) . . ?
B12 B10 B11 60.04(16) . . ?
B5 B10 B11 107.8(2) . . ?
B6 B10 B11 59.50(17) . . ?
B12 B10 B9 59.87(16) . . ?
B5 B10 B9 59.60(17) . . ?
B6 B10 B9 107.9(2) . . ?
B11 B10 B9 108.19(19) . . ?
B12 B10 Br10 122.3(2) . . ?
B5 B10 Br10 121.53(18) . . ?
B6 B10 Br10 122.27(18) . . ?
B11 B10 Br10 122.33(19) . . ?
B9 B10 Br10 121.11(19) . . ?
B6 B11 B2 60.43(18) . . ?
B6 B11 B7 107.2(2) . . ?
B2 B11 B7 59.32(17) . . ?
B6 B11 B12 107.2(2) . . ?
B2 B11 B12 107.4(2) . . ?
B7 B11 B12 59.66(16) . . ?
B6 B11 B10 59.89(17) . . ?
B2 B11 B10 108.3(2) . . ?
B7 B11 B10 107.3(2) . . ?
B12 B11 B10 59.60(16) . . ?
B6 B11 Br11 122.97(18) . . ?
B2 B11 Br11 121.49(19) . . ?
B7 B11 Br11 121.35(18) . . ?
B12 B11 Br11 121.78(19) . . ?
B10 B11 Br11 122.53(19) . . ?
B7 B12 B10 108.2(2) . . ?
B7 B12 B8 59.82(16) . . ?
B10 B12 B8 108.3(2) . . ?
B7 B12 B9 108.2(2) . . ?
B10 B12 B9 60.60(16) . . ?
B8 B12 B9 60.04(16) . . ?
B7 B12 B11 60.00(16) . . ?
B10 B12 B11 60.36(16) . . ?
B8 B12 B11 108.2(2) . . ?
B9 B12 B11 109.0(2) . . ?
B7 B12 Br12 118.28(17) . . ?
B10 B12 Br12 124.60(18) . . ?
B8 B12 Br12 120.00(17) . . ?
B9 B12 Br12 123.60(18) . . ?
B11 B12 Br12 120.74(18) . . ?
B12 Br12 Rh 94.41(8) . . ?
C26 C21 C22 115.4(5) . . ?
C26 C21 H21 122.3 . . ?
C22 C21 H21 122.3 . . ?
C23 C22 C21 119.9(5) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
F1A C23 C24 107.4(9) . . ?
F1A C23 C22 130.4(9) . . ?
C24 C23 C22 122.0(5) . . ?
C23 C24 C25 121.5(5) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C26 C25 C24 120.2(5) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
F1 C26 C25 118.0(6) . . ?
F1 C26 C21 121.0(6) . . ?
C25 C26 C21 121.0(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
Rh P 2.2165(7) . ?
Rh Br7 2.6346(3) . ?
Rh Br8 2.7187(3) . ?
Rh Br12 2.7241(3) . ?
Rh H1A 1.45(4) . ?
Rh H1B 1.46(3) . ?
P C8 1.854(2) . ?
P C2 1.856(3) . ?
P C14 1.860(2) . ?
C2 C7 1.536(3) . ?
C2 C3 1.549(4) . ?
C2 H2 1.0000 . ?
C3 C4 1.533(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.519(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.526(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.526(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.536(4) . ?
C8 C13 1.538(3) . ?
C8 H8 1.0000 . ?
C9 C10 1.530(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.518(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.524(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.534(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C19 1.538(4) . ?
C14 C15 1.544(3) . ?
C14 H14 1.0000 . ?
C15 C16 1.534(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.514(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.526(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.531(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C1 B4 1.701(4) . ?
C1 B3 1.704(4) . ?
C1 B2 1.712(4) . ?
C1 B5 1.714(4) . ?
C1 B6 1.715(4) . ?
C1 H1 1.1200 . ?
B2 B7 1.760(4) . ?
B2 B11 1.777(5) . ?
B2 B6 1.786(4) . ?
B2 B3 1.791(4) . ?
B2 H2A 1.1200 . ?
B3 B7 1.765(4) . ?
B3 B8 1.767(4) . ?
B3 B4 1.795(4) . ?
B3 H3 1.1200 . ?
B4 B8 1.766(4) . ?
B4 B5 1.779(4) . ?
B4 B9 1.781(4) . ?
B4 H4 1.1200 . ?
B5 B9 1.777(4) . ?
B5 B10 1.778(4) . ?
B5 B6 1.786(4) . ?
B5 H5 1.1200 . ?
B6 B11 1.771(4) . ?
B6 B10 1.778(5) . ?
B6 H6 1.1200 . ?
B7 B8 1.771(4) . ?
B7 B12 1.773(4) . ?
B7 B11 1.779(4) . ?
B7 Br7 1.973(3) . ?
B8 B12 1.778(4) . ?
B8 B9 1.782(4) . ?
B8 Br8 1.970(3) . ?
B9 B12 1.784(4) . ?
B9 B10 1.797(4) . ?
B9 Br9 1.946(3) . ?
B10 B12 1.778(4) . ?
B10 B11 1.791(4) . ?
B10 Br10 1.949(3) . ?
B11 B12 1.786(4) . ?
B11 Br11 1.941(3) . ?
B12 Br12 1.954(3) . ?
C21 C26 1.414(8) . ?
C21 C22 1.427(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.322(8) . ?
C22 H22 0.9500 . ?
C23 F1A 1.218(10) . ?
C23 C24 1.309(7) . ?
C24 C25 1.347(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.325(7) . ?
C25 H25 0.9500 . ?
C26 F1 1.294(6) . ?
