#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:19:42 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179241 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/61/4316184.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_4316184
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            'C40 H36 Cl F2 P2 Rh S2'
_chemical_formula_weight         819.11
_chemical_name_systematic
; 

 cis-[k2-(Ph2PCH2CH2S(4-F1-C6H4))-k1-(Ph2PCH2CH2S(4-F1-C6H4))ClRh]  

;
_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                 99.9370(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.21200(10)
_cell_length_b                   16.6896(2)
_cell_length_c                   19.2588(2)
_cell_measurement_reflns_used    5571
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.02
_cell_measurement_theta_min      2.44
_cell_volume                     3549.72(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  0.0756
_diffrn_reflns_av_sigmaI/netI    0.0892
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33614
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_T_max  0.8909
_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    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.846
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         10376
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.846
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0365
_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)+(0.0136P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0683
_reflns_number_gt                6966
_reflns_number_total             10376
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101021t_si_002_3.cif
_cod_data_source_block           8f
_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_original_cell_volume        3549.72(6)
_cod_database_code               4316184
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 0.701129(15) 0.580891(11) 0.181192(9) 0.01361(5) Uani 1 1 d . . .
Cl1 Cl 0.54282(5) 0.48930(4) 0.19624(3) 0.02118(13) Uani 1 1 d . . .
S1 S 0.56694(5) 0.68666(4) 0.19385(3) 0.01672(13) Uani 1 1 d . . .
S2 S 0.76653(6) 0.36367(4) 0.36702(3) 0.02866(15) Uani 1 1 d . . .
P1 P 0.83621(5) 0.67304(4) 0.17115(3) 0.01489(13) Uani 1 1 d . . .
P2 P 0.81541(5) 0.47387(3) 0.16574(3) 0.01372(12) Uani 1 1 d . . .
F1 F 0.54952(13) 0.72998(9) 0.49554(7) 0.0327(4) Uani 1 1 d . . .
F2 F 0.71380(19) 0.55329(11) 0.61708(8) 0.0580(5) Uani 1 1 d . . .
C1 C 0.56494(19) 0.70131(14) 0.28596(11) 0.0159(5) Uani 1 1 d . . .
C2 C 0.6093(2) 0.64235(15) 0.33391(12) 0.0226(5) Uani 1 1 d . . .
H2 H 0.6438 0.5950 0.3184 0.027 Uiso 1 1 calc R . .
C3 C 0.6035(2) 0.65229(16) 0.40489(13) 0.0273(6) Uani 1 1 d . . .
H3 H 0.6337 0.6122 0.4383 0.033 Uiso 1 1 calc R . .
C4 C 0.5535(2) 0.72089(16) 0.42558(12) 0.0240(6) Uani 1 1 d . . .
C5 C 0.5080(2) 0.78042(15) 0.37988(12) 0.0228(5) Uani 1 1 d . . .
H5 H 0.4738 0.8274 0.3962 0.027 Uiso 1 1 calc R . .
C6 C 0.5132(2) 0.77036(15) 0.30851(12) 0.0205(5) Uani 1 1 d . . .
H6 H 0.4815 0.8105 0.2754 0.025 Uiso 1 1 calc R . .
C7 C 0.6475(2) 0.77659(14) 0.17424(12) 0.0188(5) Uani 1 1 d . . .
H7A H 0.6353 0.7849 0.1226 0.023 Uiso 1 1 calc R . .
H7B H 0.6147 0.8238 0.1957 0.023 Uiso 1 1 calc R . .
C8 C 0.7818(2) 0.76844(14) 0.20306(11) 0.0186(5) Uani 1 1 d . . .
H8A H 0.7956 0.7689 0.2552 0.022 Uiso 1 1 calc R . .
H8B H 0.8266 0.8139 0.1869 0.022 Uiso 1 1 calc R . .
C9 C 0.8568(2) 0.70027(14) 0.08163(11) 0.0176(5) Uani 1 1 d . . .
C10 C 0.7967(2) 0.65504(15) 0.02525(12) 0.0216(5) Uani 1 1 d . . .
H10 H 0.7474 0.6111 0.0338 0.026 Uiso 1 1 calc R . .
C11 C 0.8090(2) 0.67427(16) -0.04359(13) 0.0271(6) Uani 1 1 d . . .
H11 H 0.7684 0.6431 -0.0818 0.032 Uiso 1 1 calc R . .
C12 C 0.8793(2) 0.73789(17) -0.05649(13) 0.0298(6) Uani 1 1 d . . .
H12 H 0.8878 0.7504 -0.1035 0.036 Uiso 1 1 calc R . .
C13 C 0.9378(2) 0.78383(16) -0.00140(13) 0.0280(6) Uani 1 1 d . . .
H13 H 0.9864 0.8279 -0.0106 0.034 Uiso 1 1 calc R . .
C14 C 0.9258(2) 0.76568(15) 0.06758(12) 0.0214(5) Uani 1 1 d . . .
H14 H 0.9650 0.7981 0.1053 0.026 Uiso 1 1 calc R . .
C15 C 0.9890(2) 0.66786(13) 0.22397(11) 0.0163(5) Uani 1 1 d . . .
C16 C 0.9944(2) 0.65069(14) 0.29571(12) 0.0203(5) Uani 1 1 d . . .
H16 H 0.9219 0.6403 0.3134 0.024 Uiso 1 1 calc R . .
C17 C 1.1053(2) 0.64882(15) 0.34116(12) 0.0232(6) Uani 1 1 d . . .
H17 H 1.1081 0.6380 0.3898 0.028 Uiso 1 1 calc R . .
C18 C 1.2111(2) 0.66265(15) 0.31575(13) 0.0248(6) Uani 1 1 d . . .
H18 H 1.2867 0.6617 0.3469 0.030 Uiso 1 1 calc R . .
C19 C 1.2068(2) 0.67790(14) 0.24471(13) 0.0223(5) Uani 1 1 d . . .
H19 H 1.2797 0.6867 0.2270 0.027 Uiso 1 1 calc R . .
C20 C 1.0962(2) 0.68032(13) 0.19923(12) 0.0190(5) Uani 1 1 d . . .
H20 H 1.0942 0.6907 0.1505 0.023 Uiso 1 1 calc R . .
C21 C 0.8110(2) 0.39795(14) 0.23493(11) 0.0173(5) Uani 1 1 d . . .
H21A H 0.7352 0.3667 0.2233 0.021 Uiso 1 1 calc R . .
H21B H 0.8797 0.3605 0.2358 0.021 Uiso 1 1 calc R . .
C22 C 0.8180(2) 0.43546(15) 0.30811(11) 0.0218(5) Uani 1 1 d . . .
H22A H 0.7666 0.4840 0.3048 0.026 Uiso 1 1 calc R . .
H22B H 0.9024 0.4514 0.3268 0.026 Uiso 1 1 calc R . .
C23 C 0.7517(2) 0.42443(14) 0.44097(11) 0.0205(5) Uani 1 1 d . . .
C24 C 0.8357(2) 0.48220(16) 0.46700(13) 0.0313(6) Uani 1 1 d . . .
H24 H 0.9026 0.4924 0.4440 0.038 Uiso 1 1 calc R . .
C25 C 0.8222(3) 0.52542(17) 0.52692(14) 0.0375(7) Uani 1 1 d . . .
H25 H 0.8795 0.5653 0.5453 0.045 Uiso 1 1 calc R . .
C26 C 0.7255(3) 0.50964(17) 0.55880(13) 0.0336(7) Uani 1 1 d . . .
C27 C 0.6418(2) 0.45320(18) 0.53525(13) 0.0324(7) Uani 1 1 d . . .
H27 H 0.5759 0.4431 0.5591 0.039 Uiso 1 1 calc R . .
C28 C 0.6548(2) 0.41038(17) 0.47522(13) 0.0277(6) Uani 1 1 d . . .
H28 H 0.5964 0.3709 0.4574 0.033 Uiso 1 1 calc R . .
C29 C 0.75943(18) 0.41597(13) 0.08571(11) 0.0139(4) Uani 1 1 d . . .
C30 C 0.65960(19) 0.44187(14) 0.03777(11) 0.0157(5) Uani 1 1 d . . .
H30 H 0.6194 0.4899 0.0467 0.019 Uiso 1 1 calc R . .
C31 C 0.61807(19) 0.39821(14) -0.02306(11) 0.0178(5) Uani 1 1 d . . .
H31 H 0.5504 0.4168 -0.0557 0.021 Uiso 1 1 calc R . .
C32 C 0.6750(2) 0.32810(14) -0.03592(12) 0.0201(5) Uani 1 1 d . . .
H32 H 0.6467 0.2984 -0.0776 0.024 Uiso 1 1 calc R . .
C33 C 0.7737(2) 0.30063(15) 0.01187(12) 0.0229(5) Uani 1 1 d . . .
H33 H 0.8120 0.2517 0.0033 0.027 Uiso 1 1 calc R . .
C34 C 0.8162(2) 0.34474(14) 0.07205(11) 0.0184(5) Uani 1 1 d . . .
H34 H 0.8845 0.3263 0.1042 0.022 Uiso 1 1 calc R . .
C35 C 0.97577(19) 0.48283(13) 0.16001(11) 0.0146(5) Uani 1 1 d . . .
C36 C 1.00723(19) 0.51199(13) 0.09767(12) 0.0160(5) Uani 1 1 d . . .
H36 H 0.9454 0.5242 0.0589 0.019 Uiso 1 1 calc R . .
C37 C 1.1269(2) 0.52330(14) 0.09168(12) 0.0199(5) Uani 1 1 d . . .
H37 H 1.1466 0.5433 0.0489 0.024 Uiso 1 1 calc R . .
C38 C 1.2184(2) 0.50578(15) 0.14761(12) 0.0208(5) Uani 1 1 d . . .
H38 H 1.3008 0.5141 0.1435 0.025 Uiso 1 1 calc R . .
C39 C 1.1887(2) 0.47598(14) 0.20951(12) 0.0205(5) Uani 1 1 d . . .
H39 H 1.2511 0.4631 0.2479 0.025 Uiso 1 1 calc R . .
C40 C 1.0691(2) 0.46476(14) 0.21600(11) 0.0176(5) Uani 1 1 d . . .
H40 H 1.0500 0.4446 0.2589 0.021 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'
F F 0.0171 0.0103 '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 97.33(2) . . ?
P1 Rh1 S1 86.95(2) . . ?
P2 Rh1 S1 175.24(2) . . ?
P1 Rh1 Cl1 174.82(2) . . ?
P2 Rh1 Cl1 87.72(2) . . ?
S1 Rh1 Cl1 88.05(2) . . ?
C1 S1 C7 100.58(11) . . ?
C1 S1 Rh1 108.72(8) . . ?
C7 S1 Rh1 104.29(8) . . ?
C23 S2 C22 102.02(11) . . ?
C9 P1 C15 105.98(11) . . ?
C9 P1 C8 101.60(10) . . ?
C15 P1 C8 100.73(10) . . ?
C9 P1 Rh1 117.23(8) . . ?
C15 P1 Rh1 120.73(8) . . ?
C8 P1 Rh1 107.62(8) . . ?
C35 P2 C29 100.95(10) . . ?
C35 P2 C21 104.41(10) . . ?
C29 P2 C21 101.36(10) . . ?
C35 P2 Rh1 122.18(7) . . ?
C29 P2 Rh1 114.17(7) . . ?
C21 P2 Rh1 111.30(8) . . ?
C2 C1 C6 120.1(2) . . ?
C2 C1 S1 119.94(18) . . ?
C6 C1 S1 119.86(17) . . ?
C1 C2 C3 120.0(2) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 118.6(2) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 F1 117.8(2) . . ?
C3 C4 C5 123.3(2) . . ?
F1 C4 C5 118.9(2) . . ?
C4 C5 C6 118.2(2) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C1 C6 C5 119.8(2) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C8 C7 S1 110.23(16) . . ?
C8 C7 H7A 109.6 . . ?
S1 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
S1 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C7 C8 P1 108.61(16) . . ?
C7 C8 H8A 110.0 . . ?
P1 C8 H8A 110.0 . . ?
C7 C8 H8B 110.0 . . ?
P1 C8 H8B 110.0 . . ?
H8A C8 H8B 108.3 . . ?
C14 C9 C10 118.8(2) . . ?
C14 C9 P1 122.76(18) . . ?
C10 C9 P1 118.35(18) . . ?
C11 C10 C9 120.1(2) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 120.3(2) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 120.2(2) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C14 120.1(2) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C9 120.3(2) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
C20 C15 C16 118.6(2) . . ?
C20 C15 P1 125.80(17) . . ?
C16 C15 P1 115.63(17) . . ?
C17 C16 C15 120.4(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 119.7(2) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C20 120.2(2) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C15 C20 C19 120.8(2) . . ?
C15 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C22 C21 P2 112.35(16) . . ?
C22 C21 H21A 109.1 . . ?
P2 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
P2 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 S2 109.56(16) . . ?
C21 C22 H22A 109.8 . . ?
S2 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
S2 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
C24 C23 C28 119.2(2) . . ?
C24 C23 S2 122.4(2) . . ?
C28 C23 S2 118.31(19) . . ?
C23 C24 C25 119.9(3) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 118.9(3) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C27 C26 C25 123.0(3) . . ?
C27 C26 F2 119.2(3) . . ?
C25 C26 F2 117.8(3) . . ?
C26 C27 C28 118.1(3) . . ?
C26 C27 H27 120.9 . . ?
C28 C27 H27 120.9 . . ?
C23 C28 C27 120.9(2) . . ?
C23 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C30 C29 C34 118.7(2) . . ?
C30 C29 P2 120.86(17) . . ?
C34 C29 P2 120.40(15) . . ?
C31 C30 C29 120.7(2) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C32 C31 C30 120.0(2) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.2(2) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 119.9(2) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C29 120.5(2) . . ?
C33 C34 H34 119.7 . . ?
C29 C34 H34 119.7 . . ?
C36 C35 C40 118.1(2) . . ?
C36 C35 P2 118.55(15) . . ?
C40 C35 P2 123.27(17) . . ?
C37 C36 C35 120.90(19) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C38 120.5(2) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C39 C38 C37 119.3(2) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C40 C39 C38 120.58(19) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C35 120.6(2) . . ?
C39 C40 H40 119.7 . . ?
C35 C40 H40 119.7 . . ?
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 2.1903(6) . ?
Rh1 P2 2.2477(6) . ?
Rh1 S1 2.3592(6) . ?
Rh1 Cl1 2.3976(6) . ?
S1 C1 1.795(2) . ?
S1 C7 1.824(2) . ?
S2 C23 1.779(2) . ?
S2 C22 1.811(2) . ?
P1 C9 1.836(2) . ?
P1 C15 1.838(2) . ?
P1 C8 1.848(2) . ?
P2 C35 1.826(2) . ?
P2 C29 1.836(2) . ?
P2 C21 1.846(2) . ?
F1 C4 1.364(3) . ?
F2 C26 1.363(3) . ?
C1 C2 1.382(3) . ?
C1 C6 1.393(3) . ?
C2 C3 1.390(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.364(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.366(3) . ?
C5 C6 1.396(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.519(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.392(3) . ?
C9 C10 1.396(3) . ?
C10 C11 1.394(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.370(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.383(3) . ?
C15 C16 1.402(3) . ?
C16 C17 1.392(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.532(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.380(3) . ?
C23 C28 1.385(3) . ?
C24 C25 1.391(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.360(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.352(4) . ?
C27 C28 1.388(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.391(3) . ?
C29 C34 1.395(3) . ?
C30 C31 1.390(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.375(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.396(3) . ?
C35 C40 1.400(3) . ?
C36 C37 1.379(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.385(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.381(3) . ?
C39 H39 0.9500 . ?
C40 H40 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 C1 -98.24(8) . . . . ?
P2 Rh1 S1 C1 107.7(3) . . . . ?
Cl1 Rh1 S1 C1 80.42(8) . . . . ?
P1 Rh1 S1 C7 8.41(8) . . . . ?
P2 Rh1 S1 C7 -145.7(3) . . . . ?
Cl1 Rh1 S1 C7 -172.93(8) . . . . ?
P2 Rh1 P1 C9 80.02(8) . . . . ?
S1 Rh1 P1 C9 -97.88(8) . . . . ?
Cl1 Rh1 P1 C9 -112.9(2) . . . . ?
P2 Rh1 P1 C15 -51.76(9) . . . . ?
S1 Rh1 P1 C15 130.34(9) . . . . ?
Cl1 Rh1 P1 C15 115.3(2) . . . . ?
P2 Rh1 P1 C8 -166.35(7) . . . . ?
S1 Rh1 P1 C8 15.74(7) . . . . ?
Cl1 Rh1 P1 C8 0.7(3) . . . . ?
P1 Rh1 P2 C35 6.73(8) . . . . ?
S1 Rh1 P2 C35 160.6(3) . . . . ?
Cl1 Rh1 P2 C35 -172.12(8) . . . . ?
P1 Rh1 P2 C29 -115.16(8) . . . . ?
S1 Rh1 P2 C29 38.7(3) . . . . ?
Cl1 Rh1 P2 C29 65.99(8) . . . . ?
P1 Rh1 P2 C21 130.84(8) . . . . ?
S1 Rh1 P2 C21 -75.3(3) . . . . ?
Cl1 Rh1 P2 C21 -48.00(8) . . . . ?
C7 S1 C1 C2 -125.8(2) . . . . ?
Rh1 S1 C1 C2 -16.6(2) . . . . ?
C7 S1 C1 C6 57.4(2) . . . . ?
Rh1 S1 C1 C6 166.54(16) . . . . ?
C6 C1 C2 C3 -0.7(4) . . . . ?
S1 C1 C2 C3 -177.49(18) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C2 C3 C4 F1 -179.4(2) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
F1 C4 C5 C6 179.7(2) . . . . ?
C2 C1 C6 C5 1.0(3) . . . . ?
S1 C1 C6 C5 177.83(17) . . . . ?
C4 C5 C6 C1 -0.6(3) . . . . ?
C1 S1 C7 C8 75.44(17) . . . . ?
Rh1 S1 C7 C8 -37.17(17) . . . . ?
S1 C7 C8 P1 52.06(19) . . . . ?
C9 P1 C8 C7 80.55(17) . . . . ?
C15 P1 C8 C7 -170.48(16) . . . . ?
Rh1 P1 C8 C7 -43.18(17) . . . . ?
C15 P1 C9 C14 -51.7(2) . . . . ?
C8 P1 C9 C14 53.2(2) . . . . ?
Rh1 P1 C9 C14 170.15(16) . . . . ?
C15 P1 C9 C10 130.78(18) . . . . ?
C8 P1 C9 C10 -124.36(18) . . . . ?
Rh1 P1 C9 C10 -7.4(2) . . . . ?
C14 C9 C10 C11 1.7(3) . . . . ?
P1 C9 C10 C11 179.37(17) . . . . ?
C9 C10 C11 C12 -0.4(4) . . . . ?
C10 C11 C12 C13 -0.5(4) . . . . ?
C11 C12 C13 C14 0.1(4) . . . . ?
C12 C13 C14 C9 1.2(4) . . . . ?
C10 C9 C14 C13 -2.1(3) . . . . ?
P1 C9 C14 C13 -179.66(17) . . . . ?
C9 P1 C15 C20 -1.5(2) . . . . ?
C8 P1 C15 C20 -107.0(2) . . . . ?
Rh1 P1 C15 C20 134.94(18) . . . . ?
C9 P1 C15 C16 177.65(17) . . . . ?
C8 P1 C15 C16 72.15(19) . . . . ?
Rh1 P1 C15 C16 -46.0(2) . . . . ?
C20 C15 C16 C17 2.0(3) . . . . ?
P1 C15 C16 C17 -177.18(19) . . . . ?
C15 C16 C17 C18 -1.0(4) . . . . ?
C16 C17 C18 C19 -0.4(4) . . . . ?
C17 C18 C19 C20 0.8(4) . . . . ?
C16 C15 C20 C19 -1.6(3) . . . . ?
P1 C15 C20 C19 177.49(19) . . . . ?
C18 C19 C20 C15 0.2(4) . . . . ?
C35 P2 C21 C22 92.14(17) . . . . ?
C29 P2 C21 C22 -163.29(16) . . . . ?
Rh1 P2 C21 C22 -41.52(17) . . . . ?
P2 C21 C22 S2 162.25(12) . . . . ?
C23 S2 C22 C21 -168.37(16) . . . . ?
C22 S2 C23 C24 -41.6(2) . . . . ?
C22 S2 C23 C28 141.33(19) . . . . ?
C28 C23 C24 C25 -0.1(4) . . . . ?
S2 C23 C24 C25 -177.1(2) . . . . ?
C23 C24 C25 C26 0.0(4) . . . . ?
C24 C25 C26 C27 0.5(4) . . . . ?
C24 C25 C26 F2 -179.5(2) . . . . ?
C25 C26 C27 C28 -0.9(4) . . . . ?
F2 C26 C27 C28 179.1(2) . . . . ?
C24 C23 C28 C27 -0.3(4) . . . . ?
S2 C23 C28 C27 176.83(19) . . . . ?
C26 C27 C28 C23 0.8(4) . . . . ?
C35 P2 C29 C30 -128.51(18) . . . . ?
C21 P2 C29 C30 124.19(19) . . . . ?
Rh1 P2 C29 C30 4.4(2) . . . . ?
C35 P2 C29 C34 51.8(2) . . . . ?
C21 P2 C29 C34 -55.5(2) . . . . ?
Rh1 P2 C29 C34 -175.26(16) . . . . ?
C34 C29 C30 C31 -0.8(3) . . . . ?
P2 C29 C30 C31 179.47(18) . . . . ?
C29 C30 C31 C32 0.8(3) . . . . ?
C30 C31 C32 C33 0.2(4) . . . . ?
C31 C32 C33 C34 -1.1(4) . . . . ?
C32 C33 C34 C29 1.1(4) . . . . ?
C30 C29 C34 C33 -0.1(3) . . . . ?
P2 C29 C34 C33 179.61(19) . . . . ?
C29 P2 C35 C36 52.19(19) . . . . ?
C21 P2 C35 C36 157.07(17) . . . . ?
Rh1 P2 C35 C36 -75.72(18) . . . . ?
C29 P2 C35 C40 -130.3(2) . . . . ?
C21 P2 C35 C40 -25.4(2) . . . . ?
Rh1 P2 C35 C40 101.78(19) . . . . ?
C40 C35 C36 C37 -0.5(3) . . . . ?
P2 C35 C36 C37 177.09(18) . . . . ?
C35 C36 C37 C38 0.1(3) . . . . ?
C36 C37 C38 C39 0.6(4) . . . . ?
C37 C38 C39 C40 -0.9(4) . . . . ?
C38 C39 C40 C35 0.4(3) . . . . ?
C36 C35 C40 C39 0.3(3) . . . . ?
P2 C35 C40 C39 -177.20(18) . . . . ?
