#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:23:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180137 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/34/7103450.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_7103450
loop_
_publ_author_name
'MacLean, Darren F'
'McDonald, Robert'
'Ferguson, Michael J'
'Caddell, Andrew J'
'Turculet, Laura'
_publ_section_title
;
 Room temperature benzene C-H activation by a new [PSiP]Ir pincer
 complex.
;
_journal_issue                   41
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5146
_journal_page_last               5148
_journal_paper_doi               10.1039/b811811f
_journal_year                    2008
_chemical_formula_moiety         'C37 H56 Cl P2 Rh Si, 2(C4 H10 O)'
_chemical_formula_sum            'C45 H76 Cl O2 P2 Rh Si'
_chemical_formula_weight         877.45
_chemical_name_systematic
;

?

;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1413(17)
_cell_length_b                   15.0516(15)
_cell_length_c                   18.3511(19)
_cell_measurement_reflns_used    6833
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.62
_cell_volume                     4734.7(8)
_computing_cell_refinement       'Bruker SAINT (Bruker, 1997)'
_computing_data_collection       'Bruker SMART (Bruker, 1997)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 1997)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker PLATFORM diffractometer/SMART 1000 CCD area detector'
_diffrn_measurement_method       '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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0153
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            40367
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  0.9377
_exptl_absorpt_correction_T_min  0.8040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         5619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0279
_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)+(0.0406P)²+2.0447P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                4887
_reflns_number_total             5619
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b811811f.txt
_cod_data_source_block           dal0839
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7103450
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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 0.035721(9) 0.2500 0.244175(9) 0.02209(6) Uani 1 2 d S . .
H1 H 0.0601(19) 0.2500 0.1651(18) 0.056(9) Uiso 1 2 d S . .
Cl Cl -0.04194(4) 0.2500 0.35370(4) 0.03911(15) Uani 1 2 d S . .
P P 0.04546(2) 0.40171(3) 0.23134(2) 0.02431(9) Uani 1 1 d . . .
Si Si 0.16632(3) 0.2500 0.22668(3) 0.02374(13) Uani 1 2 d S . .
C1 C 0.23126(14) 0.2500 0.30950(13) 0.0324(5) Uani 1 2 d S . .
H1A H 0.2860 0.2500 0.2941 0.039 Uiso 1 2 calc SR . .
H1B H 0.2208 0.1968 0.3387 0.039 Uiso 0.50 1 calc PR . .
H1C H 0.2208 0.3032 0.3387 0.039 Uiso 0.50 1 calc PR . .
C11 C 0.19270(9) 0.35792(10) 0.17972(8) 0.0263(3) Uani 1 1 d . . .
C12 C 0.13805(9) 0.42723(10) 0.18547(8) 0.0267(3) Uani 1 1 d . . .
C13 C 0.15555(10) 0.51124(12) 0.15756(10) 0.0350(4) Uani 1 1 d . . .
H13 H 0.1184 0.5578 0.1615 0.042 Uiso 1 1 calc R . .
C14 C 0.22671(11) 0.52730(13) 0.12418(10) 0.0386(4) Uani 1 1 d . . .
H14 H 0.2380 0.5844 0.1049 0.046 Uiso 1 1 calc R . .
C15 C 0.28125(10) 0.45967(13) 0.11906(10) 0.0365(4) Uani 1 1 d . . .
H15 H 0.3302 0.4706 0.0964 0.044 Uiso 1 1 calc R . .
C16 C 0.26480(10) 0.37603(12) 0.14683(9) 0.0325(3) Uani 1 1 d . . .
H16 H 0.3029 0.3304 0.1435 0.039 Uiso 1 1 calc R . .
C21 C 0.04303(9) 0.46578(11) 0.31714(9) 0.0282(3) Uani 1 1 d . . .
H21 H -0.0083 0.4520 0.3405 0.034 Uiso 1 1 calc R . .
C22 C 0.04684(13) 0.56705(12) 0.31058(12) 0.0452(5) Uani 1 1 d . . .
H22A H 0.0042 0.5882 0.2785 0.054 Uiso 1 1 calc R . .
H22B H 0.0971 0.5846 0.2883 0.054 Uiso 1 1 calc R . .
C23 C 0.03912(15) 0.61023(14) 0.38576(13) 0.0580(6) Uani 1 1 d . . .
H23A H 0.0436 0.6755 0.3807 0.070 Uiso 1 1 calc R . .
H23B H -0.0131 0.5968 0.4060 0.070 Uiso 1 1 calc R . .
C24 C 0.10122(15) 0.57722(16) 0.43809(13) 0.0607(6) Uani 1 1 d . . .
H24A H 0.0926 0.6038 0.4868 0.073 Uiso 1 1 calc R . .
H24B H 0.1533 0.5962 0.4207 0.073 Uiso 1 1 calc R . .
C25 C 0.09907(13) 0.47670(15) 0.44416(11) 0.0469(5) Uani 1 1 d . . .
H25A H 0.0496 0.4584 0.4676 0.056 Uiso 1 1 calc R . .
H25B H 0.1426 0.4566 0.4755 0.056 Uiso 1 1 calc R . .
C26 C 0.10563(10) 0.43202(12) 0.36969(9) 0.0341(4) Uani 1 1 d . . .
H26A H 0.1002 0.3669 0.3756 0.041 Uiso 1 1 calc R . .
H26B H 0.1579 0.4440 0.3489 0.041 Uiso 1 1 calc R . .
C31 C -0.02832(9) 0.45557(11) 0.17283(9) 0.0293(3) Uani 1 1 d . . .
H31 H -0.0113 0.5183 0.1646 0.035 Uiso 1 1 calc R . .
C32 C -0.03337(11) 0.41034(14) 0.09845(10) 0.0395(4) Uani 1 1 d . . .
H32A H -0.0499 0.3478 0.1048 0.047 Uiso 1 1 calc R . .
H32B H 0.0187 0.4104 0.0751 0.047 Uiso 1 1 calc R . .
C33 C -0.09189(12) 0.45895(16) 0.04931(11) 0.0492(5) Uani 1 1 d . . .
H33A H -0.0726 0.5197 0.0393 0.059 Uiso 1 1 calc R . .
H33B H -0.0962 0.4272 0.0022 0.059 Uiso 1 1 calc R . .
C34 C -0.17230(12) 0.46440(17) 0.08483(12) 0.0521(5) Uani 1 1 d . . .
H34A H -0.2075 0.4999 0.0535 0.063 Uiso 1 1 calc R . .
H34B H -0.1945 0.4039 0.0892 0.063 Uiso 1 1 calc R . .
C35 C -0.16758(11) 0.50668(16) 0.15975(12) 0.0504(5) Uani 1 1 d . . .
H35A H -0.2198 0.5054 0.1827 0.060 Uiso 1 1 calc R . .
H35B H -0.1517 0.5696 0.1546 0.060 Uiso 1 1 calc R . .
C36 C -0.10914(10) 0.45841(14) 0.20917(10) 0.0387(4) Uani 1 1 d . . .
H36A H -0.1275 0.3971 0.2185 0.046 Uiso 1 1 calc R . .
H36B H -0.1054 0.4897 0.2565 0.046 Uiso 1 1 calc R . .
O1S O 0.28139(14) 0.7500 0.13693(13) 0.0585(6) Uani 1 2 d S . .
O2S O 0.4060(2) 0.7500 0.42411(15) 0.0822(8) Uani 1 2 d S . .
C1S C 0.3043(4) 0.7500 0.2096(3) 0.1122(19) Uani 1 2 d S . .
H1SA H 0.3364 0.8033 0.2197 0.135 Uiso 0.50 1 calc PR . .
H1SB H 0.3364 0.6967 0.2197 0.135 Uiso 0.50 1 calc PR . .
C2S C 0.2340(5) 0.7500 0.2575(3) 0.137(3) Uani 1 2 d S . .
H2SA H 0.2504 0.7500 0.3086 0.164 Uiso 1 2 calc SR . .
H2SB H 0.2027 0.6968 0.2476 0.164 Uiso 0.50 1 calc PR . .
H2SC H 0.2027 0.8032 0.2476 0.164 Uiso 0.50 1 calc PR . .
C3S C 0.3429(3) 0.7500 0.0859(4) 0.1098(18) Uani 1 2 d S . .
H3SA H 0.3759 0.6968 0.0936 0.132 Uiso 0.50 1 calc PR . .
H3SB H 0.3759 0.8032 0.0936 0.132 Uiso 0.50 1 calc PR . .
C4S C 0.3131(5) 0.7500 0.0110(3) 0.142(3) Uani 1 2 d S . .
H4SA H 0.3570 0.7500 -0.0232 0.170 Uiso 1 2 calc SR . .
H4SB H 0.2812 0.8032 0.0031 0.170 Uiso 0.50 1 calc PR . .
H4SC H 0.2812 0.6968 0.0031 0.170 Uiso 0.50 1 calc PR . .
C5S C 0.3606(3) 0.7500 0.4868(2) 0.1050(18) Uani 1 2 d S . .
H5SA H 0.3738 0.8031 0.5161 0.126 Uiso 0.50 1 calc PR . .
H5SB H 0.3738 0.6969 0.5161 0.126 Uiso 0.50 1 calc PR . .
C6S C 0.2798(3) 0.7500 0.4731(3) 0.1065(18) Uani 1 2 d S . .
H6SA H 0.2514 0.7500 0.5194 0.128 Uiso 1 2 calc SR . .
H6SB H 0.2659 0.6968 0.4451 0.128 Uiso 0.50 1 calc PR . .
H6SC H 0.2659 0.8032 0.4451 0.128 Uiso 0.50 1 calc PR . .
C7S C 0.4844(4) 0.7500 0.4325(3) 0.1153(19) Uani 1 2 d S . .
H7SA H 0.4995 0.6969 0.4611 0.138 Uiso 0.50 1 calc PR . .
H7SB H 0.4995 0.8031 0.4611 0.138 Uiso 0.50 1 calc PR . .
C8S C 0.5279(4) 0.7500 0.3650(3) 0.1095(19) Uani 1 2 d S . .
H8SA H 0.5839 0.7500 0.3757 0.131 Uiso 1 2 calc SR . .
H8SB H 0.5146 0.8032 0.3367 0.131 Uiso 0.50 1 calc PR . .
H8SC H 0.5146 0.6968 0.3367 0.131 Uiso 0.50 1 calc PR . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
Rh Rh -1.1178 0.9187 '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
H1 Rh Si 65.8(12) . . ?
H1 Rh P 83.20(5) . 7_565 ?
Si Rh P 85.047(11) . 7_565 ?
H1 Rh P 83.20(5) . . ?
Si Rh P 85.048(11) . . ?
P Rh P 165.59(2) 7_565 . ?
H1 Rh Cl 162.5(12) . . ?
Si Rh Cl 131.68(2) . . ?
P Rh Cl 97.203(11) 7_565 . ?
P Rh Cl 97.201(11) . . ?
H1 Rh H1 0.0(7) . . ?
Si Rh H1 65.8(12) . . ?
P Rh H1 83.20(5) 7_565 . ?
P Rh H1 83.20(5) . . ?
Cl Rh H1 162.5(12) . . ?
C12 P C31 103.50(7) . . ?
C12 P C21 107.52(7) . . ?
C31 P C21 104.54(8) . . ?
C12 P Rh 108.48(5) . . ?
C31 P Rh 116.45(6) . . ?
C21 P Rh 115.41(5) . . ?
C1 Si C11 103.07(6) . . ?
C1 Si C11 103.07(6) . 7_565 ?
C11 Si C11 118.14(10) . 7_565 ?
C1 Si Rh 118.06(8) . . ?
C11 Si Rh 107.51(5) . . ?
C11 Si Rh 107.51(5) 7_565 . ?
Si C1 H1A 109.5 . . ?
Si C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C16 C11 C12 118.38(14) . . ?
C16 C11 Si 124.97(13) . . ?
C12 C11 Si 116.31(11) . . ?
C13 C12 C11 120.06(14) . . ?
C13 C12 P 122.88(13) . . ?
C11 C12 P 117.06(11) . . ?
C14 C13 C12 120.60(16) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C13 119.71(16) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.31(15) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 120.92(16) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
C26 C21 C22 110.52(15) . . ?
C26 C21 P 110.37(11) . . ?
C22 C21 P 116.87(13) . . ?
C26 C21 H21 106.1 . . ?
C22 C21 H21 106.1 . . ?
P C21 H21 106.1 . . ?
C21 C22 C23 110.38(17) . . ?
C21 C22 H22A 109.6 . . ?
C23 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
C23 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 C22 111.76(18) . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 C25 110.85(18) . . ?
C23 C24 H24A 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C24 C25 C26 111.81(18) . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 C21 111.48(14) . . ?
C25 C26 H26A 109.3 . . ?
C21 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
C21 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C32 C31 C36 110.41(14) . . ?
C32 C31 P 111.26(12) . . ?
C36 C31 P 112.14(12) . . ?
C32 C31 H31 107.6 . . ?
C36 C31 H31 107.6 . . ?
P C31 H31 107.6 . . ?
C31 C32 C33 110.46(16) . . ?
C31 C32 H32A 109.6 . . ?
C33 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
C33 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C34 C33 C32 111.40(16) . . ?
C34 C33 H33A 109.3 . . ?
C32 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C32 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C35 C34 C33 111.18(17) . . ?
C35 C34 H34A 109.4 . . ?
C33 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C33 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C34 C35 C36 111.83(18) . . ?
C34 C35 H35A 109.3 . . ?
C36 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
C36 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
C35 C36 C31 110.18(15) . . ?
C35 C36 H36A 109.6 . . ?
C31 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
C31 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
C1S O1S C3S 115.1(4) . . ?
C7S O2S C5S 117.6(4) . . ?
O1S C1S C2S 109.7(5) . . ?
O1S C1S H1SA 109.7 . . ?
C2S C1S H1SA 109.7 . . ?
O1S C1S H1SB 109.7 . . ?
C2S C1S H1SB 109.7 . . ?
H1SA C1S H1SB 108.2 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O1S C3S C4S 111.2(5) . . ?
O1S C3S H3SA 109.4 . . ?
C4S C3S H3SA 109.4 . . ?
O1S C3S H3SB 109.4 . . ?
C4S C3S H3SB 109.4 . . ?
H3SA C3S H3SB 108.0 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
O2S C5S C6S 113.8(4) . . ?
O2S C5S H5SA 108.8 . . ?
C6S C5S H5SA 108.8 . . ?
O2S C5S H5SB 108.8 . . ?
C6S C5S H5SB 108.8 . . ?
H5SA C5S H5SB 107.7 . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
O2S C7S C8S 114.5(5) . . ?
O2S C7S H7SA 108.6 . . ?
C8S C7S H7SA 108.6 . . ?
O2S C7S H7SB 108.6 . . ?
C8S C7S H7SB 108.6 . . ?
H7SA C7S H7SB 107.6 . . ?
C7S C8S H8SA 109.5 . . ?
C7S C8S H8SB 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
C7S C8S H8SC 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 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
Rh H1 1.51(3) . ?
Rh Si 2.2616(7) . ?
Rh P 2.3017(5) 7_565 ?
Rh P 2.3017(5) . ?
Rh Cl 2.4109(6) . ?
Rh H1 1.51(3) . ?
P C12 1.8371(16) . ?
P C31 1.8466(16) . ?
P C21 1.8469(17) . ?
Si C1 1.884(2) . ?
Si C11 1.8936(16) . ?
Si C11 1.8936(16) 7_565 ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C11 C16 1.402(2) . ?
C11 C12 1.406(2) . ?
C12 C13 1.397(2) . ?
C13 C14 1.386(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.530(2) . ?
C21 C22 1.530(2) . ?
C21 H21 1.0000 . ?
C22 C23 1.531(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.517(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.517(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.527(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C31 C32 1.528(2) . ?
C31 C36 1.538(2) . ?
C31 H31 1.0000 . ?
C32 C33 1.535(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.527(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.517(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.534(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
O1S C1S 1.389(5) . ?
O1S C3S 1.411(6) . ?
O2S C7S 1.352(6) . ?
O2S C5S 1.389(5) . ?
C1S C2S 1.492(9) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S C4S 1.466(8) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C5S C6S 1.407(6) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
C7S C8S 1.445(7) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
H1 Rh P C12 -47.0(12) . . . . ?
Si Rh P C12 19.11(6) . . . . ?
P Rh P C12 -27.63(11) 7_565 . . . ?
Cl Rh P C12 150.54(6) . . . . ?
H1 Rh P C31 69.1(12) . . . . ?
Si Rh P C31 135.29(6) . . . . ?
P Rh P C31 88.55(10) 7_565 . . . ?
Cl Rh P C31 -93.28(6) . . . . ?
H1 Rh P C21 -167.7(12) . . . . ?
Si Rh P C21 -101.56(6) . . . . ?
P Rh P C21 -148.30(9) 7_565 . . . ?
Cl Rh P C21 29.87(6) . . . . ?
H1 Rh Si C1 180.0 . . . . ?
P Rh Si C1 -95.242(11) 7_565 . . . ?
P Rh Si C1 95.240(11) . . . . ?
Cl Rh Si C1 0.0 . . . . ?
H1 Rh Si C11 64.09(5) . . . . ?
P Rh Si C11 148.85(5) 7_565 . . . ?
P Rh Si C11 -20.67(5) . . . . ?
Cl Rh Si C11 -115.91(5) . . . . ?
H1 Rh Si C11 -64.09(5) . . . 7_565 ?
P Rh Si C11 20.67(5) 7_565 . . 7_565 ?
P Rh Si C11 -148.85(5) . . . 7_565 ?
Cl Rh Si C11 115.91(5) . . . 7_565 ?
C1 Si C11 C16 67.68(16) . . . . ?
C11 Si C11 C16 -45.12(19) 7_565 . . . ?
Rh Si C11 C16 -166.90(13) . . . . ?
C1 Si C11 C12 -105.47(14) . . . . ?
C11 Si C11 C12 141.73(9) 7_565 . . . ?
Rh Si C11 C12 19.96(13) . . . . ?
C16 C11 C12 C13 1.2(2) . . . . ?
Si C11 C12 C13 174.81(13) . . . . ?
C16 C11 C12 P -178.21(12) . . . . ?
Si C11 C12 P -4.60(16) . . . . ?
C31 P C12 C13 43.72(16) . . . . ?
C21 P C12 C13 -66.56(16) . . . . ?
Rh P C12 C13 167.99(13) . . . . ?
C31 P C12 C11 -136.89(12) . . . . ?
C21 P C12 C11 112.83(13) . . . . ?
Rh P C12 C11 -12.62(13) . . . . ?
C11 C12 C13 C14 -0.2(3) . . . . ?
P C12 C13 C14 179.21(14) . . . . ?
C12 C13 C14 C15 -0.6(3) . . . . ?
C13 C14 C15 C16 0.3(3) . . . . ?
C14 C15 C16 C11 0.8(3) . . . . ?
C12 C11 C16 C15 -1.5(2) . . . . ?
Si C11 C16 C15 -174.52(13) . . . . ?
C12 P C21 C26 -66.77(13) . . . . ?
C31 P C21 C26 -176.33(12) . . . . ?
Rh P C21 C26 54.42(13) . . . . ?
C12 P C21 C22 60.63(15) . . . . ?
C31 P C21 C22 -48.93(15) . . . . ?
Rh P C21 C22 -178.18(12) . . . . ?
C26 C21 C22 C23 -56.2(2) . . . . ?
P C21 C22 C23 176.48(14) . . . . ?
C21 C22 C23 C24 56.9(3) . . . . ?
C22 C23 C24 C25 -55.9(3) . . . . ?
C23 C24 C25 C26 54.6(3) . . . . ?
C24 C25 C26 C21 -54.9(2) . . . . ?
C22 C21 C26 C25 55.5(2) . . . . ?
P C21 C26 C25 -173.65(13) . . . . ?
C12 P C31 C32 67.14(13) . . . . ?
C21 P C31 C32 179.60(12) . . . . ?
Rh P C31 C32 -51.77(13) . . . . ?
C12 P C31 C36 -168.63(12) . . . . ?
C21 P C31 C36 -56.17(14) . . . . ?
Rh P C31 C36 72.46(13) . . . . ?
C36 C31 C32 C33 57.7(2) . . . . ?
P C31 C32 C33 -177.10(13) . . . . ?
C31 C32 C33 C34 -56.5(2) . . . . ?
C32 C33 C34 C35 54.9(3) . . . . ?
C33 C34 C35 C36 -55.0(3) . . . . ?
C34 C35 C36 C31 56.2(2) . . . . ?
C32 C31 C36 C35 -57.4(2) . . . . ?
P C31 C36 C35 177.93(14) . . . . ?
C3S O1S C1S C2S 180.0 . . . . ?
C1S O1S C3S C4S 180.000(1) . . . . ?
C7S O2S C5S C6S 180.0 . . . . ?
C5S O2S C7S C8S 180.0 . . . . ?
