#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/55/7005507.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_7005507
loop_
_publ_author_name
'Macías, Ramón'
'Bould, Jonathan'
'Holub, Josef'
'Kennedy, John D.'
'Stíbr, Bohumil'
'Thornton-Pett, Mark'
_publ_section_title
;
 Polyhedral metallaheteroborane chemistry. Synthesis, spectroscopy,
 structure and dynamics of eleven-vertex {RhNB(9)} and {PtCB(9)}
 metallaheteroboranes.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2885
_journal_page_last               2897
_journal_paper_doi               10.1039/b702767b
_journal_year                    2007
_chemical_formula_moiety         '2(C36 H41 B9 N P2 Rh), C Cl2'
_chemical_formula_sum            'C36.5 H41 B9 Cl N P2 Rh'
_chemical_formula_weight         791.29
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.138(9)
_cell_angle_beta                 94.637(9)
_cell_angle_gamma                105.790(9)
_cell_formula_units_Z            2
_cell_length_a                   9.7567(12)
_cell_length_b                   11.936(2)
_cell_length_c                   17.698(2)
_cell_measurement_temperature    200(2)
_cell_volume                     1970.4(5)
_computing_cell_refinement       'STAD14 (STOE, 1995)'
_computing_data_collection       'STAD14 (STOE, 1995)'
_computing_data_reduction        'X-RED (STOE, 1995)'
_computing_molecular_graphics
'ORTEP3 for Windows (Farrugia, 1997) Xseed (Barbour, 2001)'
_computing_publication_material  'enCIFer (CCDC 2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe STADI4 4-circle diffractometer'
_diffrn_measurement_method       'omega two theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8429
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  0.9140
_exptl_absorpt_correction_T_min  0.7109
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.156
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.082
_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     502
_refine_ls_number_reflns         6954
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0347
_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)+(0.0520P)²+2.0822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                5884
_reflns_number_total             6954
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b702767b.txt
_cod_data_source_block           '[8,8-(PPh3)2-nido-8,7-RhNB9H11]'
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C36.50 H41 B9 Cl N P2 Rh'
_cod_database_code               7005507
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
B1 B 0.1897(4) 0.6754(3) 0.2170(2) 0.0256(7) Uani 1 1 d . . .
B2 B 0.1654(4) 0.6660(3) 0.3141(2) 0.0301(8) Uani 1 1 d . . .
B3 B 0.0727(4) 0.5462(3) 0.2434(2) 0.0237(7) Uani 1 1 d . . .
B4 B 0.1890(4) 0.5407(3) 0.16727(19) 0.0221(7) Uani 1 1 d . . .
B5 B 0.3546(4) 0.6472(3) 0.1973(2) 0.0255(7) Uani 1 1 d . . .
B6 B 0.3396(4) 0.7105(3) 0.2899(2) 0.0299(8) Uani 1 1 d . . .
N7 N 0.1475(3) 0.5248(2) 0.32284(14) 0.0244(5) Uani 1 1 d . . .
Rh8 Rh 0.13776(2) 0.383166(18) 0.233262(12) 0.01662(8) Uani 1 1 d . . .
B9 B 0.3396(4) 0.4968(3) 0.2009(2) 0.0241(7) Uani 1 1 d . . .
B10 B 0.4305(4) 0.6019(3) 0.2810(2) 0.0296(8) Uani 1 1 d . . .
B11 B 0.2986(4) 0.6021(3) 0.3529(2) 0.0308(8) Uani 1 1 d . . .
H1 H 0.150(4) 0.739(3) 0.1857(19) 0.029(9) Uiso 1 1 d . . .
H2 H 0.105(4) 0.708(3) 0.351(2) 0.036(10) Uiso 1 1 d . . .
H3 H -0.040(4) 0.520(3) 0.2345(18) 0.025(8) Uiso 1 1 d . . .
H4 H 0.139(4) 0.530(3) 0.109(2) 0.034(9) Uiso 1 1 d . . .
H5 H 0.425(4) 0.705(3) 0.161(2) 0.032(9) Uiso 1 1 d . . .
H6 H 0.408(4) 0.801(4) 0.312(2) 0.050(11) Uiso 1 1 d . . .
H7 H 0.090(4) 0.499(3) 0.357(2) 0.036(10) Uiso 1 1 d . . .
H9 H 0.411(4) 0.447(3) 0.171(2) 0.042(10) Uiso 1 1 d . . .
H10 H 0.545(4) 0.624(3) 0.2970(19) 0.029(9) Uiso 1 1 d . . .
H11 H 0.327(4) 0.604(3) 0.414(2) 0.043(10) Uiso 1 1 d . . .
H910 H 0.374(4) 0.498(3) 0.282(2) 0.041(10) Uiso 1 1 d . . .
P1 P 0.11592(7) 0.26013(6) 0.13046(4) 0.01822(16) Uani 1 1 d D . .
C111 C -0.0765(3) 0.1997(3) 0.10469(16) 0.0258(6) Uani 1 1 d D . .
C112 C -0.1521(3) 0.2818(3) 0.08929(18) 0.0336(7) Uani 1 1 d D . .
H112 H -0.1019 0.3624 0.0915 0.040 Uiso 1 1 calc R . .
C113 C -0.2995(4) 0.2469(4) 0.0709(2) 0.0470(10) Uani 1 1 d D . .
H113 H -0.3491 0.3032 0.0594 0.056 Uiso 1 1 calc R . .
C114 C -0.3734(4) 0.1307(4) 0.0693(2) 0.0536(12) Uani 1 1 d D . .
H114 H -0.4742 0.1064 0.0567 0.064 Uiso 1 1 calc R . .
C115 C -0.3007(4) 0.0495(4) 0.0861(2) 0.0508(11) Uani 1 1 d D . .
H115 H -0.3526 -0.0304 0.0859 0.061 Uiso 1 1 calc R . .
C116 C -0.1521(4) 0.0825(3) 0.10352(17) 0.0343(8) Uani 1 1 d D . .
H116 H -0.1034 0.0254 0.1144 0.041 Uiso 1 1 calc R . .
C121 C 0.1999(3) 0.1432(2) 0.14564(16) 0.0218(6) Uani 1 1 d D . .
C122 C 0.1716(4) 0.0434(3) 0.09579(18) 0.0301(7) Uani 1 1 d D . .
H122 H 0.1042 0.0335 0.0524 0.036 Uiso 1 1 calc R . .
C123 C 0.2410(4) -0.0414(3) 0.1090(2) 0.0372(8) Uani 1 1 d D . .
H123 H 0.2185 -0.1106 0.0758 0.045 Uiso 1 1 calc R . .
C124 C 0.3433(4) -0.0256(3) 0.1705(2) 0.0376(8) Uani 1 1 d D . .
H124 H 0.3906 -0.0842 0.1796 0.045 Uiso 1 1 calc R . .
C125 C 0.3767(3) 0.0750(3) 0.2186(2) 0.0342(8) Uani 1 1 d D . .
H125 H 0.4490 0.0868 0.2599 0.041 Uiso 1 1 calc R . .
C126 C 0.3045(3) 0.1591(3) 0.20667(18) 0.0262(6) Uani 1 1 d D . .
H126 H 0.3267 0.2277 0.2403 0.031 Uiso 1 1 calc R . .
C131 C 0.1872(3) 0.3087(2) 0.04106(16) 0.0217(6) Uani 1 1 d D . .
C132 C 0.3309(3) 0.3180(3) 0.03306(18) 0.0309(7) Uani 1 1 d D . .
H132 H 0.3881 0.2970 0.0729 0.037 Uiso 1 1 calc R . .
C133 C 0.3914(4) 0.3574(3) -0.03225(19) 0.0378(8) Uani 1 1 d D . .
H133 H 0.4898 0.3645 -0.0364 0.045 Uiso 1 1 calc R . .
C134 C 0.3093(4) 0.3862(3) -0.09103(19) 0.0394(8) Uani 1 1 d D . .
H134 H 0.3507 0.4129 -0.1358 0.047 Uiso 1 1 calc R . .
C135 C 0.1670(4) 0.3762(4) -0.0845(2) 0.0427(9) Uani 1 1 d D . .
H135 H 0.1102 0.3958 -0.1251 0.051 Uiso 1 1 calc R . .
C136 C 0.1055(3) 0.3377(3) -0.01902(18) 0.0333(7) Uani 1 1 d D . .
H136 H 0.0071 0.3311 -0.0153 0.040 Uiso 1 1 calc R . .
P2 P 0.01645(7) 0.24246(6) 0.31611(4) 0.01801(16) Uani 1 1 d D . .
C211 C 0.1211(3) 0.2425(2) 0.40654(16) 0.0231(6) Uani 1 1 d D . .
C212 C 0.0601(4) 0.1752(3) 0.46364(19) 0.0352(8) Uani 1 1 d D . .
H212 H -0.0357 0.1270 0.4550 0.042 Uiso 1 1 calc R . .
C213 C 0.1386(4) 0.1783(3) 0.5329(2) 0.0431(9) Uani 1 1 d D . .
H213 H 0.0962 0.1331 0.5719 0.052 Uiso 1 1 calc R . .
C214 C 0.2789(4) 0.2474(3) 0.5453(2) 0.0418(9) Uani 1 1 d D . .
H214 H 0.3328 0.2493 0.5928 0.050 Uiso 1 1 calc R . .
C215 C 0.3405(4) 0.3132(3) 0.4893(2) 0.0385(8) Uani 1 1 d D . .
H215 H 0.4367 0.3605 0.4982 0.046 Uiso 1 1 calc R . .
C216 C 0.2628(3) 0.3108(3) 0.41966(18) 0.0278(7) Uani 1 1 d D . .
H216 H 0.3062 0.3557 0.3809 0.033 Uiso 1 1 calc R . .
C221 C -0.0714(3) 0.0864(2) 0.29430(16) 0.0224(6) Uani 1 1 d D . .
C222 C 0.0158(4) 0.0128(3) 0.28538(19) 0.0321(7) Uani 1 1 d D . .
H222 H 0.1168 0.0440 0.2928 0.038 Uiso 1 1 calc R . .
C223 C -0.0431(5) -0.1057(3) 0.2658(2) 0.0460(10) Uani 1 1 d D . .
H223 H 0.0175 -0.1550 0.2594 0.055 Uiso 1 1 calc R . .
C224 C -0.1893(5) -0.1517(3) 0.2558(2) 0.0486(10) Uani 1 1 d D . .
H224 H -0.2298 -0.2326 0.2416 0.058 Uiso 1 1 calc R . .
C225 C -0.2767(4) -0.0806(3) 0.2663(2) 0.0479(10) Uani 1 1 d D . .
H225 H -0.3777 -0.1129 0.2604 0.057 Uiso 1 1 calc R . .
C226 C -0.2186(4) 0.0378(3) 0.2855(2) 0.0346(7) Uani 1 1 d D . .
H226 H -0.2800 0.0862 0.2927 0.042 Uiso 1 1 calc R . .
C231 C -0.1250(3) 0.3073(2) 0.34217(17) 0.0232(6) Uani 1 1 d D . .
C232 C -0.2315(3) 0.3113(3) 0.28559(19) 0.0299(7) Uani 1 1 d D . .
H232 H -0.2359 0.2725 0.2368 0.036 Uiso 1 1 calc R . .
C233 C -0.3312(4) 0.3717(3) 0.3002(2) 0.0390(8) Uani 1 1 d D . .
H233 H -0.4050 0.3722 0.2619 0.047 Uiso 1 1 calc R . .
C234 C -0.3230(4) 0.4311(3) 0.3705(2) 0.0440(9) Uani 1 1 d D . .
H234 H -0.3895 0.4742 0.3800 0.053 Uiso 1 1 calc R . .
C235 C -0.2186(4) 0.4278(3) 0.4268(2) 0.0416(9) Uani 1 1 d D . .
H235 H -0.2138 0.4683 0.4751 0.050 Uiso 1 1 calc R . .
C236 C -0.1198(3) 0.3655(3) 0.41361(19) 0.0308(7) Uani 1 1 d D . .
H236 H -0.0491 0.3626 0.4531 0.037 Uiso 1 1 calc R . .
C1S C 0.5896(10) 0.1201(8) 0.4960(6) 0.054(2) Uiso 0.50 1 d P . .
Cl1S Cl 0.4015(8) 0.0153(6) 0.4364(4) 0.145(2) Uiso 0.40 1 d P . .
Cl2S Cl 0.3461(11) -0.0610(9) 0.4878(6) 0.154(3) Uiso 0.30 1 d P . .
Cl3S Cl 0.5393(11) 0.0854(9) 0.4426(6) 0.158(3) Uiso 0.30 1 d 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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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
B2 B1 B3 62.5(2) . . ?
B2 B1 B5 110.8(3) . . ?
B3 B1 B5 109.0(2) . . ?
B2 B1 B4 114.5(2) . . ?
B3 B1 B4 62.45(19) . . ?
B5 B1 B4 59.81(18) . . ?
B2 B1 B6 58.1(2) . . ?
B3 B1 B6 104.6(2) . . ?
B5 B1 B6 60.0(2) . . ?
B4 B1 B6 106.9(2) . . ?
B2 B1 H1 119.2(18) . . ?
B3 B1 H1 121.9(18) . . ?
B5 B1 H1 120.1(18) . . ?
B4 B1 H1 118.6(18) . . ?
B6 B1 H1 125.5(18) . . ?
N7 B2 B6 100.5(2) . . ?
N7 B2 B1 101.2(2) . . ?
B6 B2 B1 62.5(2) . . ?
N7 B2 B11 53.05(18) . . ?
B6 B2 B11 59.2(2) . . ?
B1 B2 B11 105.8(3) . . ?
N7 B2 B3 54.16(17) . . ?
B6 B2 B3 105.1(2) . . ?
B1 B2 B3 58.80(19) . . ?
B11 B2 B3 97.8(2) . . ?
N7 B2 H2 116.5(19) . . ?
B6 B2 H2 131.9(19) . . ?
B1 B2 H2 131.0(19) . . ?
B11 B2 H2 121.5(19) . . ?
B3 B2 H2 121.0(19) . . ?
N7 B3 B1 103.8(2) . . ?
N7 B3 B2 57.63(19) . . ?
B1 B3 B2 58.65(19) . . ?
N7 B3 B4 110.3(2) . . ?
B1 B3 B4 59.45(18) . . ?
B2 B3 B4 108.8(2) . . ?
N7 B3 Rh8 69.67(15) . . ?
B1 B3 Rh8 118.3(2) . . ?
B2 B3 Rh8 121.4(2) . . ?
B4 B3 Rh8 66.11(15) . . ?
N7 B3 H3 118.6(18) . . ?
B1 B3 H3 127.2(18) . . ?
B2 B3 H3 120.4(18) . . ?
B4 B3 H3 123.3(18) . . ?
Rh8 B3 H3 105.5(18) . . ?
B9 B4 B5 59.78(19) . . ?
B9 B4 B1 110.1(2) . . ?
B5 B4 B1 60.08(19) . . ?
B9 B4 B3 110.9(2) . . ?
B5 B4 B3 105.8(2) . . ?
B1 B4 B3 58.10(18) . . ?
B9 B4 Rh8 65.87(15) . . ?
B5 B4 Rh8 115.9(2) . . ?
B1 B4 Rh8 116.1(2) . . ?
B3 B4 Rh8 64.89(14) . . ?
B9 B4 H4 127.4(19) . . ?
B5 B4 H4 122.7(19) . . ?
B1 B4 H4 113.3(19) . . ?
B3 B4 H4 116.6(19) . . ?
Rh8 B4 H4 116.2(19) . . ?
B9 B5 B10 62.4(2) . . ?
B9 B5 B4 59.48(18) . . ?
B10 B5 B4 107.8(2) . . ?
B9 B5 B1 109.9(2) . . ?
B10 B5 B1 108.5(2) . . ?
B4 B5 B1 60.12(19) . . ?
B9 B5 B6 110.2(2) . . ?
B10 B5 B6 59.1(2) . . ?
B4 B5 B6 107.6(2) . . ?
B1 B5 B6 60.7(2) . . ?
B9 B5 H5 124.1(18) . . ?
B10 B5 H5 119.8(18) . . ?
B4 B5 H5 126.8(18) . . ?
B1 B5 H5 118.9(18) . . ?
B6 B5 H5 116.2(18) . . ?
B2 B6 B11 61.9(2) . . ?
B2 B6 B10 116.9(3) . . ?
B11 B6 B10 64.9(2) . . ?
B2 B6 B5 111.4(3) . . ?
B11 B6 B5 110.0(2) . . ?
B10 B6 B5 59.8(2) . . ?
B2 B6 B1 59.5(2) . . ?
B11 B6 B1 105.6(3) . . ?
B10 B6 B1 108.0(2) . . ?
B5 B6 B1 59.32(19) . . ?
B2 B6 H6 118(2) . . ?
B11 B6 H6 119(2) . . ?
B10 B6 H6 116(2) . . ?
B5 B6 H6 122(2) . . ?
B1 B6 H6 127(2) . . ?
B11 N7 B3 120.3(2) . . ?
B11 N7 B2 67.6(2) . . ?
B3 N7 B2 68.2(2) . . ?
B11 N7 Rh8 116.1(2) . . ?
B3 N7 Rh8 68.17(15) . . ?
B2 N7 Rh8 129.16(19) . . ?
B11 N7 H7 116(2) . . ?
B3 N7 H7 116(2) . . ?
B2 N7 H7 111(2) . . ?
Rh8 N7 H7 111(2) . . ?
B9 Rh8 B3 84.48(13) . . ?
B9 Rh8 B4 46.76(12) . . ?
B3 Rh8 B4 49.00(12) . . ?
B9 Rh8 N7 86.29(11) . . ?
B3 Rh8 N7 42.15(11) . . ?
B4 Rh8 N7 78.57(11) . . ?
B9 Rh8 P1 91.57(9) . . ?
B3 Rh8 P1 128.55(10) . . ?
B4 Rh8 P1 93.30(9) . . ?
N7 Rh8 P1 170.60(7) . . ?
B9 Rh8 P2 148.91(9) . . ?
B3 Rh8 P2 111.60(9) . . ?
B4 Rh8 P2 159.81(9) . . ?
N7 Rh8 P2 88.82(7) . . ?
P1 Rh8 P2 97.64(3) . . ?
B4 B9 B5 60.74(19) . . ?
B4 B9 B10 106.3(2) . . ?
B5 B9 B10 59.2(2) . . ?
B4 B9 Rh8 67.37(15) . . ?
B5 B9 Rh8 117.9(2) . . ?
B10 B9 Rh8 110.0(2) . . ?
B4 B9 H9 132.8(19) . . ?
B5 B9 H9 125.2(19) . . ?
B10 B9 H9 115.5(19) . . ?
Rh8 B9 H9 114.4(18) . . ?
B4 B9 H910 119.1(15) . . ?
B5 B9 H910 97.5(15) . . ?
B10 B9 H910 41.2(15) . . ?
Rh8 B9 H910 79.5(15) . . ?
H9 B9 H910 107(2) . . ?
B6 B10 B5 61.0(2) . . ?
B6 B10 B9 108.6(2) . . ?
B5 B10 B9 58.47(19) . . ?
B6 B10 B11 56.9(2) . . ?
B5 B10 B11 104.8(2) . . ?
B9 B10 B11 108.1(2) . . ?
B6 B10 H10 119.5(18) . . ?
B5 B10 H10 123.0(18) . . ?
B9 B10 H10 123.4(18) . . ?
B11 B10 H10 122.1(18) . . ?
B6 B10 H910 124.2(18) . . ?
B5 B10 H910 106.5(18) . . ?
B9 B10 H910 51.6(18) . . ?
B11 B10 H910 79.1(18) . . ?
H10 B10 H910 112(3) . . ?
N7 B11 B6 105.2(3) . . ?
N7 B11 B2 59.3(2) . . ?
B6 B11 B2 58.9(2) . . ?
N7 B11 B10 111.4(3) . . ?
B6 B11 B10 58.2(2) . . ?
B2 B11 B10 108.7(3) . . ?
N7 B11 H11 116(2) . . ?
B6 B11 H11 131(2) . . ?
B2 B11 H11 122(2) . . ?
B10 B11 H11 123(2) . . ?
C121 P1 C111 110.36(14) . . ?
C121 P1 C131 99.77(13) . . ?
C111 P1 C131 104.34(13) . . ?
C121 P1 Rh8 113.78(10) . . ?
C111 P1 Rh8 105.70(9) . . ?
C131 P1 Rh8 122.34(9) . . ?
C116 C111 C112 118.9(3) . . ?
C116 C111 P1 125.5(3) . . ?
C112 C111 P1 115.5(2) . . ?
C113 C112 C111 120.9(3) . . ?
C113 C112 H112 119.6 . . ?
C111 C112 H112 119.6 . . ?
C114 C113 C112 119.9(4) . . ?
C114 C113 H113 120.1 . . ?
C112 C113 H113 120.1 . . ?
C113 C114 C115 119.7(3) . . ?
C113 C114 H114 120.1 . . ?
C115 C114 H114 120.1 . . ?
C114 C115 C116 121.4(4) . . ?
C114 C115 H115 119.3 . . ?
C116 C115 H115 119.3 . . ?
C111 C116 C115 119.2(4) . . ?
C111 C116 H116 120.4 . . ?
C115 C116 H116 120.4 . . ?
C126 C121 C122 118.9(3) . . ?
C126 C121 P1 118.1(2) . . ?
C122 C121 P1 122.8(2) . . ?
C123 C122 C121 120.5(3) . . ?
C123 C122 H122 119.8 . . ?
C121 C122 H122 119.8 . . ?
C122 C123 C124 120.1(3) . . ?
C122 C123 H123 119.9 . . ?
C124 C123 H123 119.9 . . ?
C125 C124 C123 120.1(3) . . ?
C125 C124 H124 120.0 . . ?
C123 C124 H124 120.0 . . ?
C124 C125 C126 120.0(3) . . ?
C124 C125 H125 120.0 . . ?
C126 C125 H125 120.0 . . ?
C125 C126 C121 120.3(3) . . ?
C125 C126 H126 119.8 . . ?
C121 C126 H126 119.8 . . ?
C136 C131 C132 118.1(3) . . ?
C136 C131 P1 123.4(2) . . ?
C132 C131 P1 118.5(2) . . ?
C133 C132 C131 120.9(3) . . ?
C133 C132 H132 119.5 . . ?
C131 C132 H132 119.5 . . ?
C134 C133 C132 120.3(3) . . ?
C134 C133 H133 119.9 . . ?
C132 C133 H133 119.9 . . ?
C135 C134 C133 119.6(3) . . ?
C135 C134 H134 120.2 . . ?
C133 C134 H134 120.2 . . ?
C134 C135 C136 120.6(3) . . ?
C134 C135 H135 119.7 . . ?
C136 C135 H135 119.7 . . ?
C135 C136 C131 120.5(3) . . ?
C135 C136 H136 119.8 . . ?
C131 C136 H136 119.8 . . ?
C211 P2 C221 101.54(13) . . ?
C211 P2 C231 104.05(13) . . ?
C221 P2 C231 105.61(13) . . ?
C211 P2 Rh8 113.82(10) . . ?
C221 P2 Rh8 128.66(9) . . ?
C231 P2 Rh8 100.63(9) . . ?
C216 C211 C212 119.1(3) . . ?
C216 C211 P2 120.4(2) . . ?
C212 C211 P2 120.5(2) . . ?
C213 C212 C211 120.3(3) . . ?
C213 C212 H212 119.9 . . ?
C211 C212 H212 119.9 . . ?
C212 C213 C214 119.9(3) . . ?
C212 C213 H213 120.0 . . ?
C214 C213 H213 120.0 . . ?
C215 C214 C213 120.3(3) . . ?
C215 C214 H214 119.9 . . ?
C213 C214 H214 119.9 . . ?
C214 C215 C216 120.2(3) . . ?
C214 C215 H215 119.9 . . ?
C216 C215 H215 119.9 . . ?
C215 C216 C211 120.2(3) . . ?
C215 C216 H216 119.9 . . ?
C211 C216 H216 119.9 . . ?
C226 C221 C222 118.3(3) . . ?
C226 C221 P2 124.2(2) . . ?
C222 C221 P2 117.5(2) . . ?
C223 C222 C221 120.8(3) . . ?
C223 C222 H222 119.6 . . ?
C221 C222 H222 119.6 . . ?
C224 C223 C222 119.9(4) . . ?
C224 C223 H223 120.0 . . ?
C222 C223 H223 120.0 . . ?
C225 C224 C223 120.0(3) . . ?
C225 C224 H224 120.0 . . ?
C223 C224 H224 120.0 . . ?
C224 C225 C226 120.4(4) . . ?
C224 C225 H225 119.8 . . ?
C226 C225 H225 119.8 . . ?
C225 C226 C221 120.6(3) . . ?
C225 C226 H226 119.7 . . ?
C221 C226 H226 119.7 . . ?
C232 C231 C236 118.9(3) . . ?
C232 C231 P2 118.3(2) . . ?
C236 C231 P2 122.2(2) . . ?
C233 C232 C231 120.5(3) . . ?
C233 C232 H232 119.8 . . ?
C231 C232 H232 119.8 . . ?
C234 C233 C232 120.0(3) . . ?
C234 C233 H233 120.0 . . ?
C232 C233 H233 120.0 . . ?
C235 C234 C233 120.0(3) . . ?
C235 C234 H234 120.0 . . ?
C233 C234 H234 120.0 . . ?
C234 C235 C236 120.7(3) . . ?
C234 C235 H235 119.7 . . ?
C236 C235 H235 119.7 . . ?
C235 C236 C231 119.9(3) . . ?
C235 C236 H236 120.1 . . ?
C231 C236 H236 120.1 . . ?
Cl3S C1S Cl2S 104.2(11) . 2_656 ?
Cl3S C1S Cl1S 109.3(9) . 2_656 ?
Cl2S C1S Cl1S 36.4(7) 2_656 2_656 ?
Cl3S C1S Cl1S 35.0(7) . . ?
Cl2S C1S Cl1S 106.1(9) 2_656 . ?
Cl1S C1S Cl1S 90.1(4) 2_656 . ?
Cl2S Cl1S Cl3S 124.8(8) . . ?
Cl2S Cl1S C1S 28.6(5) . 2_656 ?
Cl3S Cl1S C1S 104.4(6) . 2_656 ?
Cl2S Cl1S C1S 102.8(6) . . ?
Cl3S Cl1S C1S 25.8(5) . . ?
C1S Cl1S C1S 89.9(4) 2_656 . ?
C1S Cl2S Cl1S 115.0(10) 2_656 . ?
C1S Cl2S Cl3S 36.6(7) 2_656 2_656 ?
Cl1S Cl2S Cl3S 117.6(8) . 2_656 ?
C1S Cl2S Cl3S 96.0(8) 2_656 . ?
Cl1S Cl2S Cl3S 27.7(4) . . ?
Cl3S Cl2S Cl3S 90.2(6) 2_656 . ?
C1S Cl3S Cl1S 119.2(11) . . ?
C1S Cl3S Cl2S 39.1(7) . 2_656 ?
Cl1S Cl3S Cl2S 117.0(8) . 2_656 ?
C1S Cl3S Cl2S 96.0(9) . . ?
Cl1S Cl3S Cl2S 27.5(4) . . ?
Cl2S Cl3S Cl2S 89.8(6) 2_656 . ?
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
B1 B2 1.760(5) . ?
B1 B3 1.763(5) . ?
B1 B5 1.787(5) . ?
B1 B4 1.788(5) . ?
B1 B6 1.812(5) . ?
B1 H1 1.09(3) . ?
B2 N7 1.663(4) . ?
B2 B6 1.734(5) . ?
B2 B11 1.788(6) . ?
B2 B3 1.828(5) . ?
B2 H2 1.10(4) . ?
B3 N7 1.596(4) . ?
B3 B4 1.841(5) . ?
B3 Rh8 2.208(3) . ?
B3 H3 1.05(3) . ?
B4 B9 1.760(5) . ?
B4 B5 1.782(5) . ?
B4 Rh8 2.230(3) . ?
B4 H4 1.08(4) . ?
B5 B9 1.765(5) . ?
B5 B10 1.778(5) . ?
B5 B6 1.800(5) . ?
B5 H5 1.11(3) . ?
B6 B11 1.739(5) . ?
B6 B10 1.766(5) . ?
B6 H6 1.14(4) . ?
N7 B11 1.545(5) . ?
N7 Rh8 2.231(2) . ?
N7 H7 0.87(4) . ?
Rh8 B9 2.205(3) . ?
Rh8 P1 2.2332(8) . ?
Rh8 P2 2.4165(8) . ?
B9 B10 1.835(5) . ?
B9 H9 1.17(4) . ?
B9 H910 1.44(4) . ?
B10 B11 1.881(5) . ?
B10 H10 1.08(3) . ?
B10 H910 1.21(4) . ?
B11 H11 1.09(4) . ?
P1 C121 1.822(3) . ?
P1 C111 1.828(3) . ?
P1 C131 1.839(3) . ?
C111 C116 1.391(4) . ?
C111 C112 1.404(5) . ?
C112 C113 1.389(5) . ?
C112 H112 0.9500 . ?
C113 C114 1.377(6) . ?
C113 H113 0.9500 . ?
C114 C115 1.379(6) . ?
C114 H114 0.9500 . ?
C115 C116 1.398(5) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C126 1.392(4) . ?
C121 C122 1.393(4) . ?
C122 C123 1.382(5) . ?
C122 H122 0.9500 . ?
C123 C124 1.384(5) . ?
C123 H123 0.9500 . ?
C124 C125 1.380(5) . ?
C124 H124 0.9500 . ?
C125 C126 1.390(4) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 C136 1.393(4) . ?
C131 C132 1.395(4) . ?
C132 C133 1.387(5) . ?
C132 H132 0.9500 . ?
C133 C134 1.377(5) . ?
C133 H133 0.9500 . ?
C134 C135 1.376(5) . ?
C134 H134 0.9500 . ?
C135 C136 1.391(5) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
P2 C211 1.828(3) . ?
P2 C221 1.830(3) . ?
P2 C231 1.833(3) . ?
C211 C216 1.394(4) . ?
C211 C212 1.395(4) . ?
C212 C213 1.385(5) . ?
C212 H212 0.9500 . ?
C213 C214 1.386(5) . ?
C213 H213 0.9500 . ?
C214 C215 1.374(5) . ?
C214 H214 0.9500 . ?
C215 C216 1.388(5) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C226 1.387(4) . ?
C221 C222 1.391(4) . ?
C222 C223 1.386(5) . ?
C222 H222 0.9500 . ?
C223 C224 1.375(6) . ?
C223 H223 0.9500 . ?
C224 C225 1.373(6) . ?
C224 H224 0.9500 . ?
C225 C226 1.383(5) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C231 C232 1.396(4) . ?
C231 C236 1.399(4) . ?
C232 C233 1.392(4) . ?
C232 H232 0.9500 . ?
C233 C234 1.384(5) . ?
C233 H233 0.9500 . ?
C234 C235 1.376(5) . ?
C234 H234 0.9500 . ?
C235 C236 1.394(5) . ?
C235 H235 0.9500 . ?
C236 H236 0.9500 . ?
C1S Cl3S 1.038(12) . ?
C1S Cl2S 1.098(12) 2_656 ?
C1S Cl1S 2.080(12) 2_656 ?
C1S Cl1S 2.083(12) . ?
Cl1S Cl2S 1.362(11) . ?
Cl1S Cl3S 1.369(11) . ?
Cl1S C1S 2.080(12) 2_656 ?
Cl2S C1S 1.098(12) 2_656 ?
Cl2S Cl3S 1.687(14) 2_656 ?
Cl2S Cl3S 2.419(14) . ?
Cl3S Cl2S 1.687(14) 2_656 ?
