#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:19:42 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179241 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/61/4316183.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_4316183
loop_
_publ_author_name
'Michael J. Wiester'
'Adam B. Braunschweig'
'Hyojong Yoo'
'Chad A. Mirkin'
_publ_contact_author_email       chadnano@northwestern.edu
_publ_contact_author_name        'Chad A. Mirkin'
_publ_section_title
;
 Solvent and Temperature Induced Switching Between Structural Isomers of
 RhI Phosphinoalkyl Thioether (PS) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7188
_journal_page_last               7196
_journal_paper_doi               10.1021/ic101021t
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C42 H42 Cl P2 Rh S2'
_chemical_formula_weight         811.18
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 100.9360(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.29940(10)
_cell_length_b                   16.5537(2)
_cell_length_c                   20.3915(2)
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.06
_cell_measurement_theta_min      2.38
_cell_volume                     3744.90(7)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            50362
_diffrn_reflns_theta_full        30.10
_diffrn_reflns_theta_max         30.10
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  0.8546
_exptl_absorpt_correction_T_min  0.8115
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   face-indexed
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         10999
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0236
_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)+(0.0326P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0668
_reflns_number_gt                9153
_reflns_number_total             10999
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101021t_si_002_2.cif
_cod_data_source_block           8d
_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_database_code               4316183
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Rh1 Rh 0.705105(10) 0.073946(7) 0.175284(6) 0.01180(4) Uani 1 1 d . . .
Cl1 Cl 0.54404(3) -0.01703(2) 0.18335(2) 0.01836(8) Uani 1 1 d . . .
S1 S 0.57205(3) 0.17995(2) 0.187557(18) 0.01500(8) Uani 1 1 d . . .
S2 S 0.74838(4) -0.14606(3) 0.34185(2) 0.02124(9) Uani 1 1 d . . .
P1 P 0.84341(3) 0.16610(2) 0.173319(19) 0.01404(8) Uani 1 1 d . . .
P2 P 0.81534(3) -0.03425(2) 0.157793(19) 0.01207(8) Uani 1 1 d . . .
C1 C 0.65503(14) 0.27075(10) 0.17265(8) 0.0180(3) Uani 1 1 d . . .
H1A H 0.6464 0.2798 0.1240 0.022 Uiso 1 1 calc R . .
H1B H 0.6212 0.3182 0.1922 0.022 Uiso 1 1 calc R . .
C2 C 0.78714(14) 0.26162(9) 0.20373(8) 0.0178(3) Uani 1 1 d . . .
H2A H 0.7973 0.2604 0.2530 0.021 Uiso 1 1 calc R . .
H2B H 0.8335 0.3080 0.1911 0.021 Uiso 1 1 calc R . .
C3 C 0.56783(13) 0.19287(9) 0.27434(7) 0.0150(3) Uani 1 1 d . . .
C4 C 0.60439(15) 0.13045(10) 0.31886(8) 0.0218(3) Uani 1 1 d . . .
H4 H 0.6336 0.0814 0.3037 0.026 Uiso 1 1 calc R . .
C5 C 0.59803(15) 0.14012(11) 0.38583(8) 0.0239(4) Uani 1 1 d . . .
H5 H 0.6224 0.0970 0.4162 0.029 Uiso 1 1 calc R . .
C6 C 0.55674(14) 0.21147(10) 0.40921(8) 0.0196(3) Uani 1 1 d . . .
C7 C 0.51885(15) 0.27309(10) 0.36376(8) 0.0213(3) Uani 1 1 d . . .
H7 H 0.4898 0.3222 0.3789 0.026 Uiso 1 1 calc R . .
C8 C 0.52274(14) 0.26400(10) 0.29656(8) 0.0189(3) Uani 1 1 d . . .
H8 H 0.4948 0.3061 0.2659 0.023 Uiso 1 1 calc R . .
C9 C 0.55208(17) 0.22256(12) 0.48214(9) 0.0293(4) Uani 1 1 d . . .
H9A H 0.5887 0.2745 0.4977 0.044 Uiso 1 1 calc R . .
H9B H 0.5965 0.1787 0.5082 0.044 Uiso 1 1 calc R . .
H9C H 0.4680 0.2217 0.4879 0.044 Uiso 1 1 calc R . .
C10 C 0.87118(13) 0.19793(10) 0.09151(8) 0.0169(3) Uani 1 1 d . . .
C11 C 0.94303(15) 0.26453(10) 0.08304(9) 0.0220(3) Uani 1 1 d . . .
H11 H 0.9835 0.2933 0.1210 0.026 Uiso 1 1 calc R . .
C12 C 0.95571(16) 0.28891(11) 0.01954(9) 0.0273(4) Uani 1 1 d . . .
H12 H 1.0054 0.3339 0.0143 0.033 Uiso 1 1 calc R . .
C13 C 0.89602(17) 0.24776(12) -0.03620(9) 0.0292(4) Uani 1 1 d . . .
H13 H 0.9042 0.2648 -0.0796 0.035 Uiso 1 1 calc R . .
C14 C 0.82473(16) 0.18214(12) -0.02868(9) 0.0263(4) Uani 1 1 d . . .
H14 H 0.7839 0.1539 -0.0669 0.032 Uiso 1 1 calc R . .
C15 C 0.81248(14) 0.15728(10) 0.03481(8) 0.0202(3) Uani 1 1 d . . .
H15 H 0.7633 0.1119 0.0396 0.024 Uiso 1 1 calc R . .
C16 C 0.99135(14) 0.15941(9) 0.22857(8) 0.0179(3) Uani 1 1 d . . .
C17 C 1.10147(14) 0.16719(10) 0.20811(9) 0.0213(3) Uani 1 1 d . . .
H17 H 1.1035 0.1745 0.1621 0.026 Uiso 1 1 calc R . .
C18 C 1.20905(16) 0.16428(10) 0.25488(10) 0.0284(4) Uani 1 1 d . . .
H18 H 1.2839 0.1694 0.2405 0.034 Uiso 1 1 calc R . .
C19 C 1.20729(17) 0.15398(11) 0.32188(10) 0.0315(4) Uani 1 1 d . . .
H19 H 1.2806 0.1534 0.3537 0.038 Uiso 1 1 calc R . .
C20 C 1.09852(17) 0.14448(11) 0.34259(9) 0.0306(4) Uani 1 1 d . . .
H20 H 1.0974 0.1364 0.3886 0.037 Uiso 1 1 calc R . .
C21 C 0.99060(16) 0.14665(10) 0.29647(8) 0.0239(4) Uani 1 1 d . . .
H21 H 0.9163 0.1395 0.3110 0.029 Uiso 1 1 calc R . .
C22 C 0.80741(14) -0.11346(9) 0.22060(7) 0.0156(3) Uani 1 1 d . . .
H22A H 0.7298 -0.1425 0.2085 0.019 Uiso 1 1 calc R . .
H22B H 0.8731 -0.1529 0.2203 0.019 Uiso 1 1 calc R . .
C23 C 0.81839(14) -0.07814(10) 0.29085(8) 0.0182(3) Uani 1 1 d . . .
H23A H 0.7784 -0.0247 0.2884 0.022 Uiso 1 1 calc R . .
H23B H 0.9045 -0.0707 0.3112 0.022 Uiso 1 1 calc R . .
C24 C 0.74459(14) -0.08668(10) 0.41348(8) 0.0173(3) Uani 1 1 d . . .
C25 C 0.65021(16) -0.09943(11) 0.44705(9) 0.0248(4) Uani 1 1 d . . .
H25 H 0.5879 -0.1364 0.4294 0.030 Uiso 1 1 calc R . .
C26 C 0.64578(18) -0.05874(11) 0.50618(9) 0.0287(4) Uani 1 1 d . . .
H26 H 0.5812 -0.0692 0.5288 0.034 Uiso 1 1 calc R . .
C27 C 0.73344(17) -0.00332(10) 0.53286(8) 0.0237(4) Uani 1 1 d . . .
C28 C 0.82578(17) 0.01015(11) 0.49827(9) 0.0287(4) Uani 1 1 d . . .
H28 H 0.8865 0.0485 0.5152 0.034 Uiso 1 1 calc R . .
C29 C 0.83238(16) -0.03067(11) 0.43953(9) 0.0265(4) Uani 1 1 d . . .
H29 H 0.8972 -0.0202 0.4171 0.032 Uiso 1 1 calc R . .
C30 C 0.7289(2) 0.04110(12) 0.59692(9) 0.0357(5) Uani 1 1 d . . .
H30A H 0.6456 0.0424 0.6042 0.053 Uiso 1 1 calc R . .
H30B H 0.7581 0.0964 0.5939 0.053 Uiso 1 1 calc R . .
H30C H 0.7799 0.0133 0.6343 0.053 Uiso 1 1 calc R . .
C31 C 0.75925(13) -0.08755(9) 0.07929(7) 0.0140(3) Uani 1 1 d . . .
C32 C 0.81517(14) -0.15832(10) 0.06347(8) 0.0201(3) Uani 1 1 d . . .
H32 H 0.8815 -0.1798 0.0942 0.024 Uiso 1 1 calc R . .
C33 C 0.77447(15) -0.19741(11) 0.00310(9) 0.0231(4) Uani 1 1 d . . .
H33 H 0.8121 -0.2460 -0.0070 0.028 Uiso 1 1 calc R . .
C34 C 0.67907(14) -0.16565(10) -0.04234(8) 0.0205(3) Uani 1 1 d . . .
H34 H 0.6524 -0.1920 -0.0839 0.025 Uiso 1 1 calc R . .
C35 C 0.62227(13) -0.09569(10) -0.02746(8) 0.0181(3) Uani 1 1 d . . .
H35 H 0.5566 -0.0742 -0.0587 0.022 Uiso 1 1 calc R . .
C36 C 0.66186(13) -0.05686(10) 0.03364(8) 0.0159(3) Uani 1 1 d . . .
H36 H 0.6222 -0.0093 0.0441 0.019 Uiso 1 1 calc R . .
C37 C 0.97565(12) -0.02667(9) 0.15451(7) 0.0138(3) Uani 1 1 d . . .
C38 C 1.06707(14) -0.04800(10) 0.20806(8) 0.0180(3) Uani 1 1 d . . .
H38 H 1.0468 -0.0691 0.2478 0.022 Uiso 1 1 calc R . .
C39 C 1.18767(14) -0.03850(11) 0.20343(8) 0.0214(3) Uani 1 1 d . . .
H39 H 1.2490 -0.0538 0.2399 0.026 Uiso 1 1 calc R . .
C40 C 1.21897(14) -0.00711(10) 0.14639(8) 0.0214(3) Uani 1 1 d . . .
H40 H 1.3014 -0.0002 0.1437 0.026 Uiso 1 1 calc R . .
C41 C 1.12859(14) 0.01433(10) 0.09275(8) 0.0202(3) Uani 1 1 d . . .
H41 H 1.1494 0.0358 0.0532 0.024 Uiso 1 1 calc R . .
C42 C 1.00836(14) 0.00437(10) 0.09690(8) 0.0169(3) Uani 1 1 d . . .
H42 H 0.9474 0.0189 0.0600 0.020 Uiso 1 1 calc R . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
P1 Rh1 P2 97.658(15) . . ?
P1 Rh1 S1 87.426(15) . . ?
P2 Rh1 S1 174.032(14) . . ?
P1 Rh1 Cl1 174.220(15) . . ?
P2 Rh1 Cl1 87.765(14) . . ?
S1 Rh1 Cl1 87.272(14) . . ?
C3 S1 C1 100.17(7) . . ?
C3 S1 Rh1 109.34(5) . . ?
C1 S1 Rh1 103.72(5) . . ?
C24 S2 C23 102.17(8) . . ?
C10 P1 C16 106.45(7) . . ?
C10 P1 C2 100.83(7) . . ?
C16 P1 C2 100.17(7) . . ?
C10 P1 Rh1 117.59(5) . . ?
C16 P1 Rh1 121.16(5) . . ?
C2 P1 Rh1 107.26(5) . . ?
C37 P2 C31 100.48(7) . . ?
C37 P2 C22 104.64(7) . . ?
C31 P2 C22 102.11(7) . . ?
C37 P2 Rh1 122.23(5) . . ?
C31 P2 Rh1 114.33(5) . . ?
C22 P2 Rh1 110.75(5) . . ?
C2 C1 S1 110.15(11) . . ?
C2 C1 H1A 109.6 . . ?
S1 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
S1 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
C1 C2 P1 108.57(11) . . ?
C1 C2 H2A 110.0 . . ?
P1 C2 H2A 110.0 . . ?
C1 C2 H2B 110.0 . . ?
P1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
C4 C3 C8 119.96(15) . . ?
C4 C3 S1 119.82(12) . . ?
C8 C3 S1 120.15(12) . . ?
C3 C4 C5 119.54(15) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 121.27(16) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 118.47(15) . . ?
C5 C6 C9 121.28(16) . . ?
C7 C6 C9 120.25(16) . . ?
C8 C7 C6 121.03(15) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C3 119.68(15) . . ?
C7 C8 H8 120.2 . . ?
C3 C8 H8 120.2 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 118.33(15) . . ?
C15 C10 P1 118.69(12) . . ?
C11 C10 P1 122.86(13) . . ?
C12 C11 C10 120.59(17) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C12 C11 120.09(17) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 120.00(17) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.04(17) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C10 120.95(16) . . ?
C14 C15 H15 119.5 . . ?
C10 C15 H15 119.5 . . ?
C17 C16 C21 118.90(14) . . ?
C17 C16 P1 124.97(13) . . ?
C21 C16 P1 116.12(12) . . ?
C16 C17 C18 120.28(17) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 120.40(17) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 119.79(16) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C21 120.42(18) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C16 120.16(17) . . ?
C20 C21 H21 119.9 . . ?
C16 C21 H21 119.9 . . ?
C23 C22 P2 111.83(11) . . ?
C23 C22 H22A 109.2 . . ?
P2 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
P2 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C22 C23 S2 109.48(11) . . ?
C22 C23 H23A 109.8 . . ?
S2 C23 H23A 109.8 . . ?
C22 C23 H23B 109.8 . . ?
S2 C23 H23B 109.8 . . ?
H23A C23 H23B 108.2 . . ?
C29 C24 C25 118.22(15) . . ?
C29 C24 S2 124.07(13) . . ?
C25 C24 S2 117.66(12) . . ?
C24 C25 C26 120.76(16) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C27 C26 C25 121.43(17) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C28 117.33(16) . . ?
C26 C27 C30 121.62(18) . . ?
C28 C27 C30 121.06(17) . . ?
C27 C28 C29 122.01(16) . . ?
C27 C28 H28 119.0 . . ?
C29 C28 H28 119.0 . . ?
C24 C29 C28 120.24(17) . . ?
C24 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 119.02(14) . . ?
C36 C31 P2 120.39(12) . . ?
C32 C31 P2 120.58(11) . . ?
C33 C32 C31 120.45(14) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 120.05(15) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.33(15) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C36 119.76(14) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C31 C36 C35 120.39(14) . . ?
C31 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C42 C37 C38 118.43(13) . . ?
C42 C37 P2 118.58(11) . . ?
C38 C37 P2 122.95(12) . . ?
C39 C38 C37 120.38(15) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C40 C39 C38 120.69(15) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C41 119.39(15) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C42 C41 C40 120.15(15) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C37 120.95(14) . . ?
C41 C42 H42 119.5 . . ?
C37 C42 H42 119.5 . . ?
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
Rh1 P1 2.1897(4) . ?
Rh1 P2 2.2483(4) . ?
Rh1 S1 2.3547(4) . ?
Rh1 Cl1 2.3918(4) . ?
S1 C3 1.7922(15) . ?
S1 C1 1.8272(16) . ?
S2 C24 1.7678(16) . ?
S2 C23 1.8120(16) . ?
P1 C10 1.8323(16) . ?
P1 C16 1.8334(15) . ?
P1 C2 1.8544(16) . ?
P2 C37 1.8296(15) . ?
P2 C31 1.8324(15) . ?
P2 C22 1.8469(15) . ?
C1 C2 1.515(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.386(2) . ?
C3 C8 1.392(2) . ?
C4 C5 1.390(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(2) . ?
C6 C9 1.509(2) . ?
C7 C8 1.387(2) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.392(2) . ?
C10 C11 1.399(2) . ?
C11 C12 1.390(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.391(2) . ?
C16 C21 1.402(2) . ?
C17 C18 1.396(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(2) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.530(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C29 1.388(2) . ?
C24 C25 1.388(2) . ?
C25 C26 1.390(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.384(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(3) . ?
C27 C30 1.508(2) . ?
C28 C29 1.389(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.395(2) . ?
C31 C32 1.398(2) . ?
C32 C33 1.389(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.398(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.395(2) . ?
C37 C38 1.399(2) . ?
C38 C39 1.393(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.380(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.394(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.387(2) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
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
P1 Rh1 S1 C3 -96.25(5) . . . . ?
P2 Rh1 S1 C3 115.23(14) . . . . ?
Cl1 Rh1 S1 C3 81.45(5) . . . . ?
P1 Rh1 S1 C1 9.92(5) . . . . ?
P2 Rh1 S1 C1 -138.61(14) . . . . ?
Cl1 Rh1 S1 C1 -172.38(5) . . . . ?
P2 Rh1 P1 C10 78.66(6) . . . . ?
S1 Rh1 P1 C10 -98.20(6) . . . . ?
Cl1 Rh1 P1 C10 -121.68(15) . . . . ?
P2 Rh1 P1 C16 -54.91(7) . . . . ?
S1 Rh1 P1 C16 128.23(7) . . . . ?
Cl1 Rh1 P1 C16 104.75(15) . . . . ?
P2 Rh1 P1 C2 -168.73(5) . . . . ?
S1 Rh1 P1 C2 14.41(5) . . . . ?
Cl1 Rh1 P1 C2 -9.07(16) . . . . ?
P1 Rh1 P2 C37 5.50(6) . . . . ?
S1 Rh1 P2 C37 153.75(14) . . . . ?
Cl1 Rh1 P2 C37 -172.49(6) . . . . ?
P1 Rh1 P2 C31 -115.89(6) . . . . ?
S1 Rh1 P2 C31 32.36(16) . . . . ?
Cl1 Rh1 P2 C31 66.12(6) . . . . ?
P1 Rh1 P2 C22 129.44(5) . . . . ?
S1 Rh1 P2 C22 -82.31(15) . . . . ?
Cl1 Rh1 P2 C22 -48.55(5) . . . . ?
C3 S1 C1 C2 74.09(12) . . . . ?
Rh1 S1 C1 C2 -38.87(11) . . . . ?
S1 C1 C2 P1 52.95(13) . . . . ?
C10 P1 C2 C1 81.10(12) . . . . ?
C16 P1 C2 C1 -169.80(11) . . . . ?
Rh1 P1 C2 C1 -42.48(11) . . . . ?
C1 S1 C3 C4 -128.87(13) . . . . ?
Rh1 S1 C3 C4 -20.31(14) . . . . ?
C1 S1 C3 C8 54.08(14) . . . . ?
Rh1 S1 C3 C8 162.65(11) . . . . ?
C8 C3 C4 C5 -1.3(2) . . . . ?
S1 C3 C4 C5 -178.39(13) . . . . ?
C3 C4 C5 C6 -0.6(3) . . . . ?
C4 C5 C6 C7 1.5(3) . . . . ?
C4 C5 C6 C9 -178.81(16) . . . . ?
C5 C6 C7 C8 -0.4(2) . . . . ?
C9 C6 C7 C8 179.86(15) . . . . ?
C6 C7 C8 C3 -1.5(2) . . . . ?
C4 C3 C8 C7 2.4(2) . . . . ?
S1 C3 C8 C7 179.41(12) . . . . ?
C16 P1 C10 C15 133.61(12) . . . . ?
C2 P1 C10 C15 -122.27(13) . . . . ?
Rh1 P1 C10 C15 -6.11(14) . . . . ?
C16 P1 C10 C11 -50.45(15) . . . . ?
C2 P1 C10 C11 53.67(14) . . . . ?
Rh1 P1 C10 C11 169.83(11) . . . . ?
C15 C10 C11 C12 -0.4(2) . . . . ?
P1 C10 C11 C12 -176.32(13) . . . . ?
C10 C11 C12 C13 0.7(2) . . . . ?
C11 C12 C13 C14 -0.5(3) . . . . ?
C12 C13 C14 C15 0.1(3) . . . . ?
C13 C14 C15 C10 0.2(2) . . . . ?
C11 C10 C15 C14 0.0(2) . . . . ?
P1 C10 C15 C14 176.08(12) . . . . ?
C10 P1 C16 C17 -7.46(16) . . . . ?
C2 P1 C16 C17 -112.06(15) . . . . ?
Rh1 P1 C16 C17 130.50(13) . . . . ?
C10 P1 C16 C21 171.54(12) . . . . ?
C2 P1 C16 C21 66.94(14) . . . . ?
Rh1 P1 C16 C21 -50.49(14) . . . . ?
C21 C16 C17 C18 -1.5(2) . . . . ?
P1 C16 C17 C18 177.43(13) . . . . ?
C16 C17 C18 C19 -0.3(3) . . . . ?
C17 C18 C19 C20 1.6(3) . . . . ?
C18 C19 C20 C21 -1.1(3) . . . . ?
C19 C20 C21 C16 -0.7(3) . . . . ?
C17 C16 C21 C20 2.0(2) . . . . ?
P1 C16 C21 C20 -177.04(13) . . . . ?
C37 P2 C22 C23 90.58(12) . . . . ?
C31 P2 C22 C23 -165.05(11) . . . . ?
Rh1 P2 C22 C23 -42.92(11) . . . . ?
P2 C22 C23 S2 155.82(8) . . . . ?
C24 S2 C23 C22 -169.18(11) . . . . ?
C23 S2 C24 C29 -34.03(16) . . . . ?
C23 S2 C24 C25 148.63(14) . . . . ?
C29 C24 C25 C26 -1.8(3) . . . . ?
S2 C24 C25 C26 175.74(15) . . . . ?
C24 C25 C26 C27 1.2(3) . . . . ?
C25 C26 C27 C28 0.1(3) . . . . ?
C25 C26 C27 C30 179.87(18) . . . . ?
C26 C27 C28 C29 -0.9(3) . . . . ?
C30 C27 C28 C29 179.36(17) . . . . ?
C25 C24 C29 C28 1.0(3) . . . . ?
S2 C24 C29 C28 -176.33(14) . . . . ?
C27 C28 C29 C24 0.3(3) . . . . ?
C37 P2 C31 C36 -127.78(13) . . . . ?
C22 P2 C31 C36 124.61(13) . . . . ?
Rh1 P2 C31 C36 4.97(14) . . . . ?
C37 P2 C31 C32 50.58(14) . . . . ?
C22 P2 C31 C32 -57.02(14) . . . . ?
Rh1 P2 C31 C32 -176.67(11) . . . . ?
C36 C31 C32 C33 0.1(2) . . . . ?
P2 C31 C32 C33 -178.26(13) . . . . ?
C31 C32 C33 C34 1.0(3) . . . . ?
C32 C33 C34 C35 -1.2(3) . . . . ?
C33 C34 C35 C36 0.2(2) . . . . ?
C32 C31 C36 C35 -1.1(2) . . . . ?
P2 C31 C36 C35 177.32(12) . . . . ?
C34 C35 C36 C31 0.9(2) . . . . ?
C31 P2 C37 C42 51.08(14) . . . . ?
C22 P2 C37 C42 156.67(12) . . . . ?
Rh1 P2 C37 C42 -76.64(13) . . . . ?
C31 P2 C37 C38 -131.18(14) . . . . ?
C22 P2 C37 C38 -25.60(15) . . . . ?
Rh1 P2 C37 C38 101.10(13) . . . . ?
C42 C37 C38 C39 -0.2(2) . . . . ?
P2 C37 C38 C39 -177.93(13) . . . . ?
C37 C38 C39 C40 0.7(3) . . . . ?
C38 C39 C40 C41 -0.7(3) . . . . ?
C39 C40 C41 C42 0.2(3) . . . . ?
C40 C41 C42 C37 0.3(2) . . . . ?
C38 C37 C42 C41 -0.3(2) . . . . ?
P2 C37 C42 C41 177.50(12) . . . . ?
