#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:19:42 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179241 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/61/4316185.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_4316185
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 H30 Cl F8 P2 Rh S2'
_chemical_formula_weight         927.06
_chemical_name_systematic
; 

cis-[k2-(Ph2PCH2CH2S(2,3,5,6-F4-C6H1))-k1-(Ph2PCH2CH2S(2,3,5,6-F4-C6H1)) ClRh] 

;
_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                94.7510(10)
_cell_angle_beta                 100.1780(10)
_cell_angle_gamma                90.43
_cell_formula_units_Z            2
_cell_length_a                   11.52400(10)
_cell_length_b                   11.62780(10)
_cell_length_c                   14.05650(10)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.42
_cell_measurement_theta_min      2.48
_cell_volume                     1847.07(3)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            71648
_diffrn_reflns_theta_full        30.46
_diffrn_reflns_theta_max         30.46
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_max  0.9166
_exptl_absorpt_correction_T_min  0.8040
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   face-indexed
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         11187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0319P)²+0.1729P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0636
_reflns_number_gt                9589
_reflns_number_total             11187
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101021t_si_002_4.cif
_cod_data_source_block           8g
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               4316185
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
Rh1 Rh 0.233559(9) 0.286793(8) 0.284938(7) 0.01271(3) Uani 1 1 d . . .
Cl1 Cl 0.22708(4) 0.08040(3) 0.27536(3) 0.02193(8) Uani 1 1 d . . .
S1 S 0.23161(3) 0.27266(3) 0.44803(2) 0.01587(7) Uani 1 1 d . . .
S2 S 0.57637(4) 0.13276(4) 0.11287(3) 0.02430(8) Uani 1 1 d . . .
P1 P 0.24790(3) 0.47496(3) 0.31918(3) 0.01376(7) Uani 1 1 d . . .
P2 P 0.22665(3) 0.27824(3) 0.12325(3) 0.01330(7) Uani 1 1 d . . .
F1 F 0.48969(8) 0.29208(8) 0.40702(7) 0.0247(2) Uani 1 1 d . . .
F2 F 0.67536(8) 0.18114(8) 0.48906(7) 0.0268(2) Uani 1 1 d . . .
F3 F 0.44778(10) 0.01329(9) 0.69038(8) 0.0345(3) Uani 1 1 d . . .
F4 F 0.25749(9) 0.11973(8) 0.60622(7) 0.0284(2) Uani 1 1 d . . .
F5 F 0.67039(9) 0.34827(8) 0.25211(7) 0.0277(2) Uani 1 1 d . . .
F6 F 0.85891(10) 0.35921(9) 0.39221(8) 0.0335(2) Uani 1 1 d . . .
F7 F 0.93447(9) -0.03150(9) 0.31461(8) 0.0352(2) Uani 1 1 d . . .
F8 F 0.74026(9) -0.04774(8) 0.17822(8) 0.0309(2) Uani 1 1 d . . .
C1 C 0.24509(14) 0.42011(12) 0.50620(11) 0.0191(3) Uani 1 1 d . . .
H1A H 0.1655 0.4502 0.5090 0.023 Uiso 1 1 calc R . .
H1B H 0.2886 0.4197 0.5735 0.023 Uiso 1 1 calc R . .
C2 C 0.30972(13) 0.49862(12) 0.45058(10) 0.0178(3) Uani 1 1 d . . .
H2A H 0.3949 0.4816 0.4618 0.021 Uiso 1 1 calc R . .
H2B H 0.3007 0.5803 0.4737 0.021 Uiso 1 1 calc R . .
C3 C 0.36533(13) 0.20994(12) 0.50349(10) 0.0162(3) Uani 1 1 d . . .
C4 C 0.47464(13) 0.22343(12) 0.47669(10) 0.0175(3) Uani 1 1 d . . .
C5 C 0.57240(13) 0.16658(12) 0.52022(11) 0.0186(3) Uani 1 1 d . . .
C6 C 0.56637(14) 0.09535(12) 0.59302(11) 0.0206(3) Uani 1 1 d . . .
H6 H 0.6340 0.0574 0.6233 0.025 Uiso 1 1 calc R . .
C7 C 0.45883(15) 0.08170(13) 0.61981(11) 0.0219(3) Uani 1 1 d . . .
C8 C 0.35980(14) 0.13694(12) 0.57653(11) 0.0190(3) Uani 1 1 d . . .
C9 C 0.11014(13) 0.55391(12) 0.31133(10) 0.0154(3) Uani 1 1 d . . .
C10 C 0.10420(14) 0.66327(12) 0.35932(11) 0.0204(3) Uani 1 1 d . . .
H10 H 0.1738 0.6995 0.3963 0.024 Uiso 1 1 calc R . .
C11 C -0.00222(15) 0.71960(13) 0.35361(12) 0.0232(3) Uani 1 1 d . . .
H11 H -0.0055 0.7931 0.3879 0.028 Uiso 1 1 calc R . .
C12 C -0.10365(14) 0.66885(14) 0.29804(12) 0.0231(3) Uani 1 1 d . . .
H12 H -0.1761 0.7084 0.2927 0.028 Uiso 1 1 calc R . .
C13 C -0.09943(14) 0.56012(14) 0.25003(12) 0.0225(3) Uani 1 1 d . . .
H13 H -0.1690 0.5252 0.2118 0.027 Uiso 1 1 calc R . .
C14 C 0.00680(13) 0.50214(13) 0.25787(11) 0.0177(3) Uani 1 1 d . . .
H14 H 0.0088 0.4268 0.2265 0.021 Uiso 1 1 calc R . .
C15 C 0.34811(13) 0.56762(12) 0.27023(10) 0.0154(3) Uani 1 1 d . . .
C16 C 0.31393(14) 0.66765(12) 0.22461(11) 0.0189(3) Uani 1 1 d . . .
H16 H 0.2343 0.6912 0.2179 0.023 Uiso 1 1 calc R . .
C17 C 0.39595(15) 0.73284(13) 0.18899(12) 0.0235(3) Uani 1 1 d . . .
H17 H 0.3717 0.8003 0.1578 0.028 Uiso 1 1 calc R . .
C18 C 0.51226(15) 0.70036(14) 0.19860(12) 0.0242(3) Uani 1 1 d . . .
H18 H 0.5681 0.7459 0.1750 0.029 Uiso 1 1 calc R . .
C19 C 0.54716(14) 0.60039(14) 0.24307(11) 0.0220(3) Uani 1 1 d . . .
H19 H 0.6269 0.5773 0.2494 0.026 Uiso 1 1 calc R . .
C20 C 0.46582(14) 0.53437(13) 0.27821(11) 0.0196(3) Uani 1 1 d . . .
H20 H 0.4902 0.4660 0.3079 0.024 Uiso 1 1 calc R . .
C21 C 0.34381(13) 0.18350(12) 0.09063(11) 0.0188(3) Uani 1 1 d . . .
H21A H 0.3211 0.1019 0.0940 0.023 Uiso 1 1 calc R . .
H21B H 0.3537 0.1936 0.0233 0.023 Uiso 1 1 calc R . .
C22 C 0.46030(14) 0.21267(14) 0.15989(12) 0.0225(3) Uani 1 1 d . . .
H22A H 0.4551 0.1907 0.2256 0.027 Uiso 1 1 calc R . .
H22B H 0.4777 0.2966 0.1642 0.027 Uiso 1 1 calc R . .
C23 C 0.69730(14) 0.14916(13) 0.20979(12) 0.0215(3) Uani 1 1 d . . .
C24 C 0.73289(14) 0.25140(14) 0.26693(12) 0.0226(3) Uani 1 1 d . . .
C25 C 0.83161(15) 0.25793(14) 0.33811(12) 0.0250(3) Uani 1 1 d . . .
C26 C 0.90262(15) 0.16429(15) 0.35606(13) 0.0266(3) Uani 1 1 d . . .
H26 H 0.9713 0.1695 0.4050 0.032 Uiso 1 1 calc R . .
C27 C 0.86920(15) 0.06311(14) 0.29979(13) 0.0259(3) Uani 1 1 d . . .
C28 C 0.76891(15) 0.05444(13) 0.22974(12) 0.0241(3) Uani 1 1 d . . .
C29 C 0.24196(13) 0.40672(11) 0.05930(10) 0.0150(3) Uani 1 1 d . . .
C30 C 0.15140(13) 0.48604(12) 0.05460(10) 0.0169(3) Uani 1 1 d . . .
H30 H 0.0851 0.4716 0.0839 0.020 Uiso 1 1 calc R . .
C31 C 0.15677(14) 0.58601(12) 0.00755(11) 0.0188(3) Uani 1 1 d . . .
H31 H 0.0945 0.6394 0.0052 0.023 Uiso 1 1 calc R . .
C32 C 0.25262(14) 0.60791(13) -0.03586(11) 0.0203(3) Uani 1 1 d . . .
H32 H 0.2568 0.6766 -0.0674 0.024 Uiso 1 1 calc R . .
C33 C 0.34218(14) 0.52908(13) -0.03295(11) 0.0219(3) Uani 1 1 d . . .
H33 H 0.4077 0.5434 -0.0633 0.026 Uiso 1 1 calc R . .
C34 C 0.33699(14) 0.42903(13) 0.01408(11) 0.0194(3) Uani 1 1 d . . .
H34 H 0.3989 0.3754 0.0154 0.023 Uiso 1 1 calc R . .
C35 C 0.09385(13) 0.21150(11) 0.04780(10) 0.0143(3) Uani 1 1 d . . .
C36 C 0.08086(14) 0.20500(12) -0.05369(10) 0.0178(3) Uani 1 1 d . . .
H36 H 0.1411 0.2358 -0.0831 0.021 Uiso 1 1 calc R . .
C37 C -0.01929(14) 0.15389(13) -0.11131(11) 0.0204(3) Uani 1 1 d . . .
H37 H -0.0271 0.1491 -0.1800 0.024 Uiso 1 1 calc R . .
C38 C -0.10809(14) 0.10969(12) -0.06890(11) 0.0198(3) Uani 1 1 d . . .
H38 H -0.1769 0.0751 -0.1085 0.024 Uiso 1 1 calc R . .
C39 C -0.09626(13) 0.11604(12) 0.03129(11) 0.0184(3) Uani 1 1 d . . .
H39 H -0.1571 0.0857 0.0602 0.022 Uiso 1 1 calc R . .
C40 C 0.00466(13) 0.16692(12) 0.08986(10) 0.0162(3) Uani 1 1 d . . .
H40 H 0.0124 0.1711 0.1585 0.019 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 99.689(13) . . ?
P1 Rh1 S1 86.996(13) . . ?
P2 Rh1 S1 173.006(13) . . ?
P1 Rh1 Cl1 170.728(13) . . ?
P2 Rh1 Cl1 89.315(13) . . ?
S1 Rh1 Cl1 84.092(13) . . ?
C3 S1 C1 102.31(7) . . ?
C3 S1 Rh1 109.78(5) . . ?
C1 S1 Rh1 106.66(5) . . ?
C23 S2 C22 103.49(7) . . ?
C9 P1 C15 105.07(6) . . ?
C9 P1 C2 101.72(7) . . ?
C15 P1 C2 100.16(7) . . ?
C9 P1 Rh1 117.18(5) . . ?
C15 P1 Rh1 123.11(5) . . ?
C2 P1 Rh1 106.17(5) . . ?
C35 P2 C29 100.24(6) . . ?
C35 P2 C21 102.45(7) . . ?
C29 P2 C21 103.81(7) . . ?
C35 P2 Rh1 116.27(5) . . ?
C29 P2 Rh1 122.47(5) . . ?
C21 P2 Rh1 109.22(5) . . ?
C2 C1 S1 110.91(10) . . ?
C2 C1 H1A 109.5 . . ?
S1 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
S1 C1 H1B 109.5 . . ?
H1A C1 H1B 108.0 . . ?
C1 C2 P1 109.36(10) . . ?
C1 C2 H2A 109.8 . . ?
P1 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
P1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
C4 C3 C8 116.52(13) . . ?
C4 C3 S1 125.27(10) . . ?
C8 C3 S1 118.14(12) . . ?
F1 C4 C5 117.32(13) . . ?
F1 C4 C3 121.32(12) . . ?
C5 C4 C3 121.36(13) . . ?
F2 C5 C6 119.89(13) . . ?
F2 C5 C4 118.37(13) . . ?
C6 C5 C4 121.73(14) . . ?
C7 C6 C5 117.19(14) . . ?
C7 C6 H6 121.4 . . ?
C5 C6 H6 121.4 . . ?
F3 C7 C6 119.76(13) . . ?
F3 C7 C8 118.29(15) . . ?
C6 C7 C8 121.94(13) . . ?
F4 C8 C7 118.82(13) . . ?
F4 C8 C3 119.93(13) . . ?
C7 C8 C3 121.25(14) . . ?
C14 C9 C10 118.66(13) . . ?
C14 C9 P1 119.06(11) . . ?
C10 C9 P1 122.26(11) . . ?
C11 C10 C9 120.77(15) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 120.08(15) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 119.91(14) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 120.03(15) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C9 120.50(14) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
C16 C15 C20 118.59(13) . . ?
C16 C15 P1 124.14(11) . . ?
C20 C15 P1 117.26(10) . . ?
C17 C16 C15 120.36(15) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 120.62(14) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.57(15) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 120.22(15) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C15 120.63(13) . . ?
C19 C20 H20 119.7 . . ?
C15 C20 H20 119.7 . . ?
C22 C21 P2 110.27(10) . . ?
C22 C21 H21A 109.6 . . ?
P2 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
P2 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 S2 108.03(11) . . ?
C21 C22 H22A 110.1 . . ?
S2 C22 H22A 110.1 . . ?
C21 C22 H22B 110.1 . . ?
S2 C22 H22B 110.1 . . ?
H22A C22 H22B 108.4 . . ?
C24 C23 C28 115.56(15) . . ?
C24 C23 S2 125.69(11) . . ?
C28 C23 S2 118.68(13) . . ?
F5 C24 C25 118.09(15) . . ?
F5 C24 C23 119.97(14) . . ?
C25 C24 C23 121.93(14) . . ?
F6 C25 C24 118.57(14) . . ?
F6 C25 C26 119.48(16) . . ?
C24 C25 C26 121.95(16) . . ?
C27 C26 C25 116.80(16) . . ?
C27 C26 H26 121.6 . . ?
C25 C26 H26 121.6 . . ?
F7 C27 C26 119.47(15) . . ?
F7 C27 C28 118.58(16) . . ?
C26 C27 C28 121.93(14) . . ?
F8 C28 C27 118.90(13) . . ?
F8 C28 C23 119.29(15) . . ?
C27 C28 C23 121.80(16) . . ?
C34 C29 C30 118.33(12) . . ?
C34 C29 P2 124.18(11) . . ?
C30 C29 P2 117.48(11) . . ?
C31 C30 C29 120.90(14) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C32 C31 C30 120.14(14) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 C31 119.52(13) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C34 120.43(14) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C29 120.67(14) . . ?
C33 C34 H34 119.7 . . ?
C29 C34 H34 119.7 . . ?
C40 C35 C36 119.22(13) . . ?
C40 C35 P2 120.67(11) . . ?
C36 C35 P2 120.11(11) . . ?
C37 C36 C35 120.40(14) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 120.11(14) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C39 C38 C37 119.93(14) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 120.30(14) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C35 C40 C39 120.04(13) . . ?
C35 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
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 2.1996(4) . ?
Rh1 P2 2.2539(4) . ?
Rh1 S1 2.3160(4) . ?
Rh1 Cl1 2.3924(3) . ?
S1 C3 1.7890(14) . ?
S1 C1 1.8306(15) . ?
S2 C23 1.7653(17) . ?
S2 C22 1.8218(16) . ?
P1 C9 1.8308(14) . ?
P1 C15 1.8311(15) . ?
P1 C2 1.8553(15) . ?
P2 C35 1.8279(15) . ?
P2 C29 1.8291(13) . ?
P2 C21 1.8450(15) . ?
F1 C4 1.3468(15) . ?
F2 C5 1.3496(18) . ?
F3 C7 1.3441(16) . ?
F4 C8 1.3373(18) . ?
F5 C24 1.3524(17) . ?
F6 C25 1.351(2) . ?
F7 C27 1.3470(17) . ?
F8 C28 1.346(2) . ?
C1 C2 1.521(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.388(2) . ?
C3 C8 1.3948(19) . ?
C4 C5 1.384(2) . ?
C5 C6 1.379(2) . ?
C6 C7 1.369(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.384(2) . ?
C9 C14 1.394(2) . ?
C9 C10 1.397(2) . ?
C10 C11 1.388(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.394(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.4001(19) . ?
C15 C20 1.401(2) . ?
C16 C17 1.392(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.530(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.395(2) . ?
C23 C28 1.398(2) . ?
C24 C25 1.373(2) . ?
C25 C26 1.380(2) . ?
C26 C27 1.375(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.377(2) . ?
C29 C34 1.393(2) . ?
C29 C30 1.3944(19) . ?
C30 C31 1.3904(19) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.383(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(2) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.390(2) . ?
C35 C36 1.403(2) . ?
C36 C37 1.386(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.388(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.386(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.397(2) . ?
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 C3 -111.01(5) . . . . ?
P2 Rh1 S1 C3 86.00(12) . . . . ?
Cl1 Rh1 S1 C3 66.42(5) . . . . ?
P1 Rh1 S1 C1 -0.89(5) . . . . ?
P2 Rh1 S1 C1 -163.88(11) . . . . ?
Cl1 Rh1 S1 C1 176.55(6) . . . . ?
P2 Rh1 P1 C9 87.86(5) . . . . ?
S1 Rh1 P1 C9 -90.07(5) . . . . ?
Cl1 Rh1 P1 C9 -106.10(10) . . . . ?
P2 Rh1 P1 C15 -45.30(6) . . . . ?
S1 Rh1 P1 C15 136.77(6) . . . . ?
Cl1 Rh1 P1 C15 120.75(10) . . . . ?
P2 Rh1 P1 C2 -159.40(5) . . . . ?
S1 Rh1 P1 C2 22.67(5) . . . . ?
Cl1 Rh1 P1 C2 6.65(11) . . . . ?
P1 Rh1 P2 C35 -119.52(5) . . . . ?
S1 Rh1 P2 C35 43.23(13) . . . . ?
Cl1 Rh1 P2 C35 62.70(5) . . . . ?
P1 Rh1 P2 C29 3.78(6) . . . . ?
S1 Rh1 P2 C29 166.53(11) . . . . ?
Cl1 Rh1 P2 C29 -173.99(6) . . . . ?
P1 Rh1 P2 C21 125.22(5) . . . . ?
S1 Rh1 P2 C21 -72.03(13) . . . . ?
Cl1 Rh1 P2 C21 -52.56(5) . . . . ?
C3 S1 C1 C2 88.22(11) . . . . ?
Rh1 S1 C1 C2 -27.04(11) . . . . ?
S1 C1 C2 P1 46.77(12) . . . . ?
C9 P1 C2 C1 77.04(11) . . . . ?
C15 P1 C2 C1 -175.08(10) . . . . ?
Rh1 P1 C2 C1 -46.04(11) . . . . ?
C1 S1 C3 C4 -80.80(14) . . . . ?
Rh1 S1 C3 C4 32.17(14) . . . . ?
C1 S1 C3 C8 102.46(12) . . . . ?
Rh1 S1 C3 C8 -144.56(11) . . . . ?
C8 C3 C4 F1 -179.90(13) . . . . ?
S1 C3 C4 F1 3.3(2) . . . . ?
C8 C3 C4 C5 0.3(2) . . . . ?
S1 C3 C4 C5 -176.46(12) . . . . ?
F1 C4 C5 F2 -1.5(2) . . . . ?
C3 C4 C5 F2 178.33(13) . . . . ?
F1 C4 C5 C6 179.28(13) . . . . ?
C3 C4 C5 C6 -0.9(2) . . . . ?
F2 C5 C6 C7 -178.37(14) . . . . ?
C4 C5 C6 C7 0.9(2) . . . . ?
C5 C6 C7 F3 -179.99(14) . . . . ?
C5 C6 C7 C8 -0.3(2) . . . . ?
F3 C7 C8 F4 -0.3(2) . . . . ?
C6 C7 C8 F4 179.99(14) . . . . ?
F3 C7 C8 C3 179.41(14) . . . . ?
C6 C7 C8 C3 -0.3(2) . . . . ?
C4 C3 C8 F4 179.98(13) . . . . ?
S1 C3 C8 F4 -3.00(19) . . . . ?
C4 C3 C8 C7 0.3(2) . . . . ?
S1 C3 C8 C7 177.31(12) . . . . ?
C15 P1 C9 C14 121.58(12) . . . . ?
C2 P1 C9 C14 -134.38(12) . . . . ?
Rh1 P1 C9 C14 -19.16(13) . . . . ?
C15 P1 C9 C10 -60.22(13) . . . . ?
C2 P1 C9 C10 43.81(13) . . . . ?
Rh1 P1 C9 C10 159.04(10) . . . . ?
C14 C9 C10 C11 -0.3(2) . . . . ?
P1 C9 C10 C11 -178.51(12) . . . . ?
C9 C10 C11 C12 -1.6(2) . . . . ?
C10 C11 C12 C13 1.7(2) . . . . ?
C11 C12 C13 C14 0.1(2) . . . . ?
C12 C13 C14 C9 -2.0(2) . . . . ?
C10 C9 C14 C13 2.1(2) . . . . ?
P1 C9 C14 C13 -179.68(12) . . . . ?
C9 P1 C15 C16 -8.42(14) . . . . ?
C2 P1 C15 C16 -113.60(13) . . . . ?
Rh1 P1 C15 C16 129.36(11) . . . . ?
C9 P1 C15 C20 172.53(11) . . . . ?
C2 P1 C15 C20 67.34(13) . . . . ?
Rh1 P1 C15 C20 -49.70(13) . . . . ?
C20 C15 C16 C17 -0.6(2) . . . . ?
P1 C15 C16 C17 -179.68(12) . . . . ?
C15 C16 C17 C18 -0.4(2) . . . . ?
C16 C17 C18 C19 1.0(2) . . . . ?
C17 C18 C19 C20 -0.5(2) . . . . ?
C18 C19 C20 C15 -0.5(2) . . . . ?
C16 C15 C20 C19 1.1(2) . . . . ?
P1 C15 C20 C19 -179.80(12) . . . . ?
C35 P2 C21 C22 -169.88(10) . . . . ?
C29 P2 C21 C22 86.13(11) . . . . ?
Rh1 P2 C21 C22 -46.03(11) . . . . ?
P2 C21 C22 S2 -171.23(8) . . . . ?
C23 S2 C22 C21 -168.16(10) . . . . ?
C22 S2 C23 C24 -43.45(16) . . . . ?
C22 S2 C23 C28 140.00(13) . . . . ?
C28 C23 C24 F5 178.95(14) . . . . ?
S2 C23 C24 F5 2.3(2) . . . . ?
C28 C23 C24 C25 -0.2(2) . . . . ?
S2 C23 C24 C25 -176.82(13) . . . . ?
F5 C24 C25 F6 2.5(2) . . . . ?
C23 C24 C25 F6 -178.34(14) . . . . ?
F5 C24 C25 C26 -177.90(15) . . . . ?
C23 C24 C25 C26 1.2(3) . . . . ?
F6 C25 C26 C27 178.90(15) . . . . ?
C24 C25 C26 C27 -0.7(2) . . . . ?
C25 C26 C27 F7 -179.38(15) . . . . ?
C25 C26 C27 C28 -0.9(2) . . . . ?
F7 C27 C28 F8 -0.5(2) . . . . ?
C26 C27 C28 F8 -178.96(15) . . . . ?
F7 C27 C28 C23 -179.50(14) . . . . ?
C26 C27 C28 C23 2.0(3) . . . . ?
C24 C23 C28 F8 179.58(14) . . . . ?
S2 C23 C28 F8 -3.5(2) . . . . ?
C24 C23 C28 C27 -1.4(2) . . . . ?
S2 C23 C28 C27 175.48(13) . . . . ?
C35 P2 C29 C34 -116.48(13) . . . . ?
C21 P2 C29 C34 -10.82(14) . . . . ?
Rh1 P2 C29 C34 113.12(12) . . . . ?
C35 P2 C29 C30 62.47(12) . . . . ?
C21 P2 C29 C30 168.14(11) . . . . ?
Rh1 P2 C29 C30 -67.92(12) . . . . ?
C34 C29 C30 C31 -1.2(2) . . . . ?
P2 C29 C30 C31 179.78(11) . . . . ?
C29 C30 C31 C32 0.3(2) . . . . ?
C30 C31 C32 C33 0.7(2) . . . . ?
C31 C32 C33 C34 -0.7(2) . . . . ?
C32 C33 C34 C29 -0.2(2) . . . . ?
C30 C29 C34 C33 1.2(2) . . . . ?
P2 C29 C34 C33 -179.86(12) . . . . ?
C29 P2 C35 C40 -135.61(11) . . . . ?
C21 P2 C35 C40 117.63(12) . . . . ?
Rh1 P2 C35 C40 -1.38(12) . . . . ?
C29 P2 C35 C36 44.26(12) . . . . ?
C21 P2 C35 C36 -62.50(12) . . . . ?
Rh1 P2 C35 C36 178.49(9) . . . . ?
C40 C35 C36 C37 -0.5(2) . . . . ?
P2 C35 C36 C37 179.61(11) . . . . ?
C35 C36 C37 C38 0.6(2) . . . . ?
C36 C37 C38 C39 -0.4(2) . . . . ?
C37 C38 C39 C40 0.1(2) . . . . ?
C36 C35 C40 C39 0.2(2) . . . . ?
P2 C35 C40 C39 -179.92(10) . . . . ?
C38 C39 C40 C35 0.0(2) . . . . ?
