#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/61/4316182.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_4316182
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            'C46 H48 Cl O0.5 P2 Rh S2'
_chemical_formula_weight         873.26
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 119.325(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.272(3)
_cell_length_b                   18.1523(17)
_cell_length_c                   21.059(4)
_cell_measurement_reflns_used    9805
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.21
_cell_measurement_theta_min      2.24
_cell_volume                     8423(2)
_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 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.1271
_diffrn_reflns_av_sigmaI/netI    0.0878
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            57939
_diffrn_reflns_theta_full        30.32
_diffrn_reflns_theta_max         30.32
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  0.9485
_exptl_absorpt_correction_T_min  0.8125
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   face-indexed
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3616
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.390
_refine_diff_density_min         -1.789
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         12366
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0443
_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)+(0.0511P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1118
_reflns_number_gt                8646
_reflns_number_total             12366
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101021t_si_002_1.cif
_cod_data_source_block           8c
_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        8423.0(19)
_cod_original_formula_sum        'C46 H48 Cl O0.50 P2 Rh S2'
_cod_database_code               4316182
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -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
Rh1 Rh 0.249213(8) 0.243431(9) 0.254478(10) 0.01529(6) Uani 1 1 d . . .
Cl1 Cl 0.23832(3) 0.35940(3) 0.30167(3) 0.02202(13) Uani 1 1 d . . .
S1 S 0.19570(3) 0.19197(3) 0.30898(3) 0.02082(14) Uani 1 1 d . . .
S2 S 0.46163(3) 0.36605(4) 0.41187(4) 0.03446(19) Uani 1 1 d . . .
P1 P 0.25665(3) 0.13095(3) 0.22139(3) 0.01654(13) Uani 1 1 d . . .
P2 P 0.29983(3) 0.30334(3) 0.20738(3) 0.01507(13) Uani 1 1 d . . .
C1 C 0.23792(12) 0.06636(12) 0.27539(13) 0.0202(5) Uani 1 1 d . . .
H1A H 0.2290 0.0170 0.2525 0.024 Uiso 1 1 calc R . .
H1B H 0.2729 0.0619 0.3252 0.024 Uiso 1 1 calc R . .
C2 C 0.18301(12) 0.09536(12) 0.27874(14) 0.0228(5) Uani 1 1 d . . .
H2A H 0.1760 0.0652 0.3131 0.027 Uiso 1 1 calc R . .
H2B H 0.1465 0.0918 0.2300 0.027 Uiso 1 1 calc R . .
C3 C 0.24905(13) 0.17950(12) 0.40374(14) 0.0216(5) Uani 1 1 d . . .
C4 C 0.22836(13) 0.15890(12) 0.45205(15) 0.0239(6) Uani 1 1 d . . .
C5 C 0.27203(14) 0.15097(13) 0.52540(15) 0.0276(6) Uani 1 1 d . . .
H5 H 0.2593 0.1367 0.5592 0.033 Uiso 1 1 calc R . .
C6 C 0.33310(14) 0.16311(13) 0.55050(14) 0.0283(6) Uani 1 1 d . . .
C7 C 0.35201(13) 0.18451(13) 0.50159(14) 0.0261(6) Uani 1 1 d . . .
H7 H 0.3938 0.1935 0.5182 0.031 Uiso 1 1 calc R . .
C8 C 0.30997(13) 0.19272(12) 0.42850(14) 0.0240(6) Uani 1 1 d . . .
H8 H 0.3231 0.2075 0.3951 0.029 Uiso 1 1 calc R . .
C9 C 0.16303(14) 0.14538(14) 0.42871(16) 0.0311(6) Uani 1 1 d . . .
H9A H 0.1527 0.0942 0.4124 0.047 Uiso 1 1 calc R . .
H9B H 0.1376 0.1787 0.3886 0.047 Uiso 1 1 calc R . .
H9C H 0.1559 0.1543 0.4698 0.047 Uiso 1 1 calc R . .
C10 C 0.37881(15) 0.15391(15) 0.63004(15) 0.0386(8) Uani 1 1 d . . .
H10A H 0.3615 0.1228 0.6534 0.058 Uiso 1 1 calc R . .
H10B H 0.3891 0.2023 0.6537 0.058 Uiso 1 1 calc R . .
H10C H 0.4156 0.1306 0.6348 0.058 Uiso 1 1 calc R . .
C11 C 0.33035(11) 0.09446(12) 0.24144(13) 0.0191(5) Uani 1 1 d . . .
C12 C 0.37686(12) 0.09879(13) 0.31338(14) 0.0266(6) Uani 1 1 d . . .
H12 H 0.3691 0.1207 0.3490 0.032 Uiso 1 1 calc R . .
C13 C 0.43417(13) 0.07167(14) 0.33377(16) 0.0318(6) Uani 1 1 d . . .
H13 H 0.4653 0.0745 0.3832 0.038 Uiso 1 1 calc R . .
C14 C 0.44599(14) 0.04043(16) 0.28225(17) 0.0363(7) Uani 1 1 d . . .
H14 H 0.4852 0.0212 0.2962 0.044 Uiso 1 1 calc R . .
C15 C 0.40081(13) 0.03716(15) 0.21036(17) 0.0328(7) Uani 1 1 d . . .
H15 H 0.4093 0.0169 0.1747 0.039 Uiso 1 1 calc R . .
C16 C 0.34312(12) 0.06337(13) 0.18991(15) 0.0243(6) Uani 1 1 d . . .
H16 H 0.3121 0.0601 0.1405 0.029 Uiso 1 1 calc R . .
C17 C 0.16876(11) 0.15552(13) 0.07677(13) 0.0198(5) Uani 1 1 d . . .
H17 H 0.1730 0.2060 0.0902 0.024 Uiso 1 1 calc R . .
C18 C 0.12781(11) 0.13482(14) 0.00616(14) 0.0244(6) Uani 1 1 d . . .
H18 H 0.1052 0.1712 -0.0293 0.029 Uiso 1 1 calc R . .
C19 C 0.11988(12) 0.06086(14) -0.01262(15) 0.0280(6) Uani 1 1 d . . .
H19 H 0.0914 0.0466 -0.0609 0.034 Uiso 1 1 calc R . .
C20 C 0.15319(13) 0.00768(13) 0.03856(15) 0.0258(6) Uani 1 1 d . . .
H20 H 0.1468 -0.0429 0.0256 0.031 Uiso 1 1 calc R . .
C21 C 0.19563(12) 0.02785(13) 0.10838(14) 0.0221(5) Uani 1 1 d . . .
H21 H 0.2193 -0.0087 0.1430 0.026 Uiso 1 1 calc R . .
C22 C 0.20372(11) 0.10257(12) 0.12816(13) 0.0174(5) Uani 1 1 d . . .
C23 C 0.36033(11) 0.36038(12) 0.27820(12) 0.0188(5) Uani 1 1 d . . .
H23A H 0.3885 0.3770 0.2611 0.023 Uiso 1 1 calc R . .
H23B H 0.3422 0.4046 0.2876 0.023 Uiso 1 1 calc R . .
C24 C 0.39504(12) 0.31643(13) 0.34804(13) 0.0235(6) Uani 1 1 d . . .
H24A H 0.4071 0.2682 0.3370 0.028 Uiso 1 1 calc R . .
H24B H 0.3686 0.3072 0.3697 0.028 Uiso 1 1 calc R . .
C25 C 0.49201(11) 0.30440(14) 0.48707(13) 0.0244(6) Uani 1 1 d . . .
C26 C 0.51725(12) 0.33276(14) 0.55784(14) 0.0251(6) Uani 1 1 d . . .
C27 C 0.54196(13) 0.28261(15) 0.61533(15) 0.0309(6) Uani 1 1 d . . .
H27 H 0.5596 0.3013 0.6636 0.037 Uiso 1 1 calc R . .
C28 C 0.54229(12) 0.20688(15) 0.60603(15) 0.0286(6) Uani 1 1 d . . .
C29 C 0.51741(13) 0.18057(15) 0.53554(16) 0.0312(6) Uani 1 1 d . . .
H29 H 0.5168 0.1291 0.5272 0.037 Uiso 1 1 calc R . .
C30 C 0.49327(13) 0.22879(15) 0.47667(16) 0.0299(6) Uani 1 1 d . . .
H30 H 0.4774 0.2099 0.4287 0.036 Uiso 1 1 calc R . .
C31 C 0.51921(14) 0.41456(14) 0.57204(15) 0.0341(7) Uani 1 1 d . . .
H31A H 0.5487 0.4379 0.5610 0.051 Uiso 1 1 calc R . .
H31B H 0.5312 0.4229 0.6233 0.051 Uiso 1 1 calc R . .
H31C H 0.4790 0.4359 0.5410 0.051 Uiso 1 1 calc R . .
C32 C 0.56793(15) 0.15507(17) 0.67029(16) 0.0422(8) Uani 1 1 d . . .
H32A H 0.6095 0.1700 0.7053 0.063 Uiso 1 1 calc R . .
H32B H 0.5683 0.1048 0.6535 0.063 Uiso 1 1 calc R . .
H32C H 0.5427 0.1568 0.6938 0.063 Uiso 1 1 calc R . .
C33 C 0.33922(11) 0.25746(11) 0.16447(13) 0.0163(5) Uani 1 1 d . . .
C34 C 0.40199(12) 0.25106(13) 0.19716(15) 0.0256(6) Uani 1 1 d . . .
H34 H 0.4267 0.2710 0.2444 0.031 Uiso 1 1 calc R . .
C35 C 0.42899(13) 0.21593(16) 0.16184(16) 0.0323(7) Uani 1 1 d . . .
H35 H 0.4719 0.2123 0.1847 0.039 Uiso 1 1 calc R . .
C36 C 0.39319(12) 0.18608(13) 0.09294(15) 0.0259(6) Uani 1 1 d . . .
H36 H 0.4116 0.1618 0.0687 0.031 Uiso 1 1 calc R . .
C37 C 0.33128(12) 0.19168(12) 0.06005(13) 0.0206(5) Uani 1 1 d . . .
H37 H 0.3068 0.1715 0.0129 0.025 Uiso 1 1 calc R . .
C38 C 0.30426(11) 0.22673(12) 0.09529(13) 0.0179(5) Uani 1 1 d . . .
H38 H 0.2613 0.2299 0.0721 0.021 Uiso 1 1 calc R . .
C39 C 0.25550(11) 0.37259(11) 0.13798(12) 0.0158(5) Uani 1 1 d . . .
C40 C 0.28124(12) 0.41315(12) 0.10353(13) 0.0199(5) Uani 1 1 d . . .
H40 H 0.3220 0.4040 0.1150 0.024 Uiso 1 1 calc R . .
C41 C 0.24752(12) 0.46677(13) 0.05254(14) 0.0229(6) Uani 1 1 d . . .
H41 H 0.2652 0.4940 0.0291 0.027 Uiso 1 1 calc R . .
C42 C 0.18821(13) 0.48061(13) 0.03588(14) 0.0238(6) Uani 1 1 d . . .
H42 H 0.1653 0.5178 0.0016 0.029 Uiso 1 1 calc R . .
C43 C 0.16244(12) 0.44026(13) 0.06919(13) 0.0221(5) Uani 1 1 d . . .
H43 H 0.1216 0.4495 0.0574 0.026 Uiso 1 1 calc R . .
C44 C 0.19572(11) 0.38608(12) 0.11991(13) 0.0183(5) Uani 1 1 d . . .
H44 H 0.1774 0.3582 0.1422 0.022 Uiso 1 1 calc R . .
O1 O 0.5000 0.4502(6) 0.2500 0.123(5) Uani 0.50 2 d SP . 1
C45 C 0.5524(4) 0.4979(4) 0.2747(5) 0.053(2) Uani 0.50 1 d P A 1
H45A H 0.5842 0.4834 0.3241 0.064 Uiso 0.50 1 calc PR A 1
H45B H 0.5694 0.4947 0.2412 0.064 Uiso 0.50 1 calc PR A 1
C46 C 0.5322(3) 0.5698(5) 0.2754(4) 0.047(2) Uani 0.50 1 d P . 1
H46A H 0.5533 0.6056 0.2601 0.056 Uiso 0.50 1 calc PR . 1
H46B H 0.5400 0.5831 0.3249 0.056 Uiso 0.50 1 calc PR . 1
O2 O 0.5000 0.5670(7) 0.2500 0.146(5) Uani 0.50 2 d SPD . 2
C47 C 0.5000 0.7050(7) 0.2500 0.146(5) Uani 0.50 2 d SPD . 2
C48 C 0.5329(8) 0.6359(8) 0.2889(10) 0.146(5) Uani 0.25 1 d PD . 2
C49 C 0.5405(7) 0.4989(8) 0.2833(17) 0.146(5) Uani 0.25 1 d PD . 2
C50 C 0.5000 0.4302(9) 0.2500 0.146(5) Uani 0.50 2 d SPD . 2
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'
O O 0.0106 0.0060 '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 98.88(2) . . ?
P1 Rh1 S1 86.83(2) . . ?
P2 Rh1 S1 174.27(2) . . ?
P1 Rh1 Cl1 172.81(2) . . ?
P2 Rh1 Cl1 87.93(2) . . ?
S1 Rh1 Cl1 86.35(2) . . ?
C3 S1 C2 99.99(11) . . ?
C3 S1 Rh1 107.12(9) . . ?
C2 S1 Rh1 104.71(8) . . ?
C25 S2 C24 100.86(11) . . ?
C11 P1 C22 105.90(11) . . ?
C11 P1 C1 99.64(11) . . ?
C22 P1 C1 102.06(11) . . ?
C11 P1 Rh1 120.11(8) . . ?
C22 P1 Rh1 118.18(8) . . ?
C1 P1 Rh1 107.88(8) . . ?
C39 P2 C33 100.67(11) . . ?
C39 P2 C23 101.56(10) . . ?
C33 P2 C23 102.59(11) . . ?
C39 P2 Rh1 115.20(8) . . ?
C33 P2 Rh1 124.06(7) . . ?
C23 P2 Rh1 109.91(8) . . ?
C2 C1 P1 108.90(16) . . ?
C2 C1 H1A 109.9 . . ?
P1 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
P1 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
C1 C2 S1 109.78(17) . . ?
C1 C2 H2A 109.7 . . ?
S1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
S1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C8 C3 C4 120.9(2) . . ?
C8 C3 S1 119.27(19) . . ?
C4 C3 S1 119.8(2) . . ?
C5 C4 C3 117.1(3) . . ?
C5 C4 C9 119.6(2) . . ?
C3 C4 C9 123.3(3) . . ?
C6 C5 C4 122.4(2) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C5 C6 C7 119.2(3) . . ?
C5 C6 C10 120.8(3) . . ?
C7 C6 C10 120.1(3) . . ?
C8 C7 C6 120.0(3) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C3 C8 C7 120.4(2) . . ?
C3 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 118.4(2) . . ?
C12 C11 P1 117.03(19) . . ?
C16 C11 P1 124.6(2) . . ?
C13 C12 C11 121.0(3) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C12 119.9(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 119.9(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 120.4(3) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
C18 C17 C22 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C22 C17 H17 119.9 . . ?
C17 C18 C19 119.8(2) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 120.4(2) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 119.8(2) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C17 C22 C21 119.4(2) . . ?
C17 C22 P1 119.50(17) . . ?
C21 C22 P1 120.99(18) . . ?
C24 C23 P2 110.19(15) . . ?
C24 C23 H23A 109.6 . . ?
P2 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
P2 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C23 C24 S2 110.25(16) . . ?
C23 C24 H24A 109.6 . . ?
S2 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
S2 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C30 C25 C26 119.7(2) . . ?
C30 C25 S2 120.9(2) . . ?
C26 C25 S2 119.32(19) . . ?
C27 C26 C25 117.4(2) . . ?
C27 C26 C31 120.8(2) . . ?
C25 C26 C31 121.7(2) . . ?
C28 C27 C26 123.7(3) . . ?
C28 C27 H27 118.2 . . ?
C26 C27 H27 118.2 . . ?
C29 C28 C27 117.5(2) . . ?
C29 C28 C32 121.1(3) . . ?
C27 C28 C32 121.3(3) . . ?
C28 C29 C30 120.6(3) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C29 C30 C25 120.9(3) . . ?
C29 C30 H30 119.5 . . ?
C25 C30 H30 119.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C38 117.9(2) . . ?
C34 C33 P2 123.72(18) . . ?
C38 C33 P2 118.37(19) . . ?
C35 C34 C33 121.0(2) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 120.0(3) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 119.8(2) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C38 120.3(2) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C33 121.1(2) . . ?
C37 C38 H38 119.5 . . ?
C33 C38 H38 119.5 . . ?
C44 C39 C40 119.1(2) . . ?
C44 C39 P2 119.84(18) . . ?
C40 C39 P2 121.09(19) . . ?
C41 C40 C39 120.3(2) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C42 C41 C40 120.1(2) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C43 C42 C41 119.8(2) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C42 C43 C44 120.5(2) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C39 C44 C43 120.2(2) . . ?
C39 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C45 O1 C45 106.6(9) 2_655 . ?
C46 C45 O1 106.7(6) . . ?
C46 C45 H45A 110.4 . . ?
O1 C45 H45A 110.4 . . ?
C46 C45 H45B 110.4 . . ?
O1 C45 H45B 110.4 . . ?
H45A C45 H45B 108.6 . . ?
C45 C46 C46 106.0(5) . 2_655 ?
C45 C46 H46A 110.5 . . ?
C46 C46 H46A 110.5 2_655 . ?
C45 C46 H46B 110.5 . . ?
C46 C46 H46B 110.5 2_655 . ?
H46A C46 H46B 108.7 . . ?
C48 O2 C48 67.5(10) 2_655 . ?
C48 O2 C49 169.9(17) 2_655 . ?
C48 O2 C49 110.7(7) . . ?
C48 O2 C49 110.7(7) 2_655 2_655 ?
C48 O2 C49 169.9(17) . 2_655 ?
C49 O2 C49 72.9(10) . 2_655 ?
C48 C47 C48 67.3(10) . 2_655 ?
O2 C48 C47 112.6(10) . . ?
O2 C48 C48 56.3(5) . 2_655 ?
C47 C48 C48 56.4(5) . 2_655 ?
O2 C49 C50 107.3(9) . . ?
O2 C49 C49 53.5(5) . 2_655 ?
C50 C49 C49 53.8(5) . 2_655 ?
C49 C50 C49 72.4(10) . 2_655 ?
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 2.1949(6) . ?
Rh1 P2 2.2463(7) . ?
Rh1 S1 2.3537(7) . ?
Rh1 Cl1 2.4006(6) . ?
S1 C3 1.793(3) . ?
S1 C2 1.839(2) . ?
S2 C25 1.777(3) . ?
S2 C24 1.799(2) . ?
P1 C11 1.821(3) . ?
P1 C22 1.827(2) . ?
P1 C1 1.849(2) . ?
P2 C39 1.835(2) . ?
P2 C33 1.839(2) . ?
P2 C23 1.844(2) . ?
C1 C2 1.518(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.383(4) . ?
C3 C4 1.403(3) . ?
C4 C5 1.398(4) . ?
C4 C9 1.494(4) . ?
C5 C6 1.382(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(4) . ?
C6 C10 1.508(4) . ?
C7 C8 1.385(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.392(3) . ?
C11 C16 1.394(3) . ?
C12 C13 1.384(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.384(3) . ?
C17 C22 1.392(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.379(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.404(3) . ?
C21 H21 0.9500 . ?
C23 C24 1.518(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.393(4) . ?
C25 C26 1.401(4) . ?
C26 C27 1.394(4) . ?
C26 C31 1.511(3) . ?
C27 C28 1.389(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(4) . ?
C28 C32 1.509(4) . ?
C29 C30 1.391(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.391(3) . ?
C33 C38 1.398(3) . ?
C34 C35 1.387(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.370(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.387(3) . ?
C39 C40 1.398(3) . ?
C40 C41 1.389(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.385(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.379(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.391(3) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
O1 C45 1.448(9) 2_655 ?
O1 C45 1.449(9) . ?
C45 C46 1.404(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C46 1.445(15) 2_655 ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
O2 C48 1.503(9) 2_655 ?
O2 C48 1.503(9) . ?
O2 C49 1.537(9) . ?
O2 C49 1.537(9) 2_655 ?
C47 C48 1.507(9) . ?
C47 C48 1.507(9) 2_655 ?
C48 C48 1.67(3) 2_655 ?
C49 C50 1.546(9) . ?
C49 C49 1.83(3) 2_655 ?
C50 C49 1.546(9) 2_655 ?
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 97.08(8) . . . . ?
P2 Rh1 S1 C3 -77.4(3) . . . . ?
Cl1 Rh1 S1 C3 -80.64(8) . . . . ?
P1 Rh1 S1 C2 -8.50(9) . . . . ?
P2 Rh1 S1 C2 177.0(2) . . . . ?
Cl1 Rh1 S1 C2 173.78(9) . . . . ?
P2 Rh1 P1 C11 51.00(10) . . . . ?
S1 Rh1 P1 C11 -128.45(10) . . . . ?
Cl1 Rh1 P1 C11 -109.9(2) . . . . ?
P2 Rh1 P1 C22 -81.06(9) . . . . ?
S1 Rh1 P1 C22 99.49(9) . . . . ?
Cl1 Rh1 P1 C22 118.0(2) . . . . ?
P2 Rh1 P1 C1 163.98(9) . . . . ?
S1 Rh1 P1 C1 -15.46(9) . . . . ?
Cl1 Rh1 P1 C1 3.0(2) . . . . ?
P1 Rh1 P2 C39 118.92(8) . . . . ?
S1 Rh1 P2 C39 -66.7(3) . . . . ?
Cl1 Rh1 P2 C39 -63.42(8) . . . . ?
P1 Rh1 P2 C33 -5.47(10) . . . . ?
S1 Rh1 P2 C33 168.9(2) . . . . ?
Cl1 Rh1 P2 C33 172.18(10) . . . . ?
P1 Rh1 P2 C23 -127.12(8) . . . . ?
S1 Rh1 P2 C23 47.3(3) . . . . ?
Cl1 Rh1 P2 C23 50.54(8) . . . . ?
C11 P1 C1 C2 169.06(17) . . . . ?
C22 P1 C1 C2 -82.25(18) . . . . ?
Rh1 P1 C1 C2 42.94(18) . . . . ?
P1 C1 C2 S1 -51.4(2) . . . . ?
C3 S1 C2 C1 -73.90(19) . . . . ?
Rh1 S1 C2 C1 36.91(18) . . . . ?
C2 S1 C3 C8 102.4(2) . . . . ?
Rh1 S1 C3 C8 -6.5(2) . . . . ?
C2 S1 C3 C4 -79.7(2) . . . . ?
Rh1 S1 C3 C4 171.39(16) . . . . ?
C8 C3 C4 C5 -1.3(3) . . . . ?
S1 C3 C4 C5 -179.18(17) . . . . ?
C8 C3 C4 C9 178.7(2) . . . . ?
S1 C3 C4 C9 0.9(3) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C9 C4 C5 C6 -179.6(2) . . . . ?
C4 C5 C6 C7 0.5(4) . . . . ?
C4 C5 C6 C10 -179.9(2) . . . . ?
C5 C6 C7 C8 -0.7(4) . . . . ?
C10 C6 C7 C8 179.8(2) . . . . ?
C4 C3 C8 C7 1.2(4) . . . . ?
S1 C3 C8 C7 179.08(18) . . . . ?
C6 C7 C8 C3 -0.2(4) . . . . ?
C22 P1 C11 C12 -170.27(18) . . . . ?
C1 P1 C11 C12 -64.7(2) . . . . ?
Rh1 P1 C11 C12 52.6(2) . . . . ?
C22 P1 C11 C16 10.2(2) . . . . ?
C1 P1 C11 C16 115.8(2) . . . . ?
Rh1 P1 C11 C16 -126.88(18) . . . . ?
C16 C11 C12 C13 -1.2(4) . . . . ?
P1 C11 C12 C13 179.2(2) . . . . ?
C11 C12 C13 C14 0.7(4) . . . . ?
C12 C13 C14 C15 0.8(4) . . . . ?
C13 C14 C15 C16 -1.7(4) . . . . ?
C14 C15 C16 C11 1.1(4) . . . . ?
C12 C11 C16 C15 0.3(4) . . . . ?
P1 C11 C16 C15 179.8(2) . . . . ?
C22 C17 C18 C19 2.6(4) . . . . ?
C17 C18 C19 C20 -0.8(4) . . . . ?
C18 C19 C20 C21 -1.5(4) . . . . ?
C19 C20 C21 C22 2.0(4) . . . . ?
C18 C17 C22 C21 -2.1(4) . . . . ?
C18 C17 C22 P1 -179.06(19) . . . . ?
C20 C21 C22 C17 -0.2(4) . . . . ?
C20 C21 C22 P1 176.8(2) . . . . ?
C11 P1 C22 C17 -125.3(2) . . . . ?
C1 P1 C22 C17 130.9(2) . . . . ?
Rh1 P1 C22 C17 12.8(2) . . . . ?
C11 P1 C22 C21 57.7(2) . . . . ?
C1 P1 C22 C21 -46.1(2) . . . . ?
Rh1 P1 C22 C21 -164.16(17) . . . . ?
C39 P2 C23 C24 168.17(18) . . . . ?
C33 P2 C23 C24 -87.98(19) . . . . ?
Rh1 P2 C23 C24 45.74(19) . . . . ?
P2 C23 C24 S2 170.29(13) . . . . ?
C25 S2 C24 C23 179.02(19) . . . . ?
C24 S2 C25 C30 42.4(3) . . . . ?
C24 S2 C25 C26 -140.3(2) . . . . ?
C30 C25 C26 C27 -1.1(4) . . . . ?
S2 C25 C26 C27 -178.4(2) . . . . ?
C30 C25 C26 C31 177.6(3) . . . . ?
S2 C25 C26 C31 0.2(4) . . . . ?
C25 C26 C27 C28 -0.6(4) . . . . ?
C31 C26 C27 C28 -179.2(3) . . . . ?
C26 C27 C28 C29 1.0(4) . . . . ?
C26 C27 C28 C32 -178.0(3) . . . . ?
C27 C28 C29 C30 0.2(4) . . . . ?
C32 C28 C29 C30 179.3(3) . . . . ?
C28 C29 C30 C25 -1.8(4) . . . . ?
C26 C25 C30 C29 2.2(4) . . . . ?
S2 C25 C30 C29 179.6(2) . . . . ?
C39 P2 C33 C34 123.6(2) . . . . ?
C23 P2 C33 C34 19.0(2) . . . . ?
Rh1 P2 C33 C34 -105.9(2) . . . . ?
C39 P2 C33 C38 -56.88(19) . . . . ?
C23 P2 C33 C38 -161.42(17) . . . . ?
Rh1 P2 C33 C38 73.67(19) . . . . ?
C38 C33 C34 C35 0.6(4) . . . . ?
P2 C33 C34 C35 -179.8(2) . . . . ?
C33 C34 C35 C36 -0.4(4) . . . . ?
C34 C35 C36 C37 0.2(4) . . . . ?
C35 C36 C37 C38 -0.2(4) . . . . ?
C36 C37 C38 C33 0.5(3) . . . . ?
C34 C33 C38 C37 -0.7(3) . . . . ?
P2 C33 C38 C37 179.78(17) . . . . ?
C33 P2 C39 C44 137.85(19) . . . . ?
C23 P2 C39 C44 -116.79(19) . . . . ?
Rh1 P2 C39 C44 1.9(2) . . . . ?
C33 P2 C39 C40 -43.2(2) . . . . ?
C23 P2 C39 C40 62.2(2) . . . . ?
Rh1 P2 C39 C40 -179.12(16) . . . . ?
C44 C39 C40 C41 0.7(3) . . . . ?
P2 C39 C40 C41 -178.25(18) . . . . ?
C39 C40 C41 C42 0.4(4) . . . . ?
C40 C41 C42 C43 -1.0(4) . . . . ?
C41 C42 C43 C44 0.5(4) . . . . ?
C40 C39 C44 C43 -1.2(3) . . . . ?
P2 C39 C44 C43 177.78(17) . . . . ?
C42 C43 C44 C39 0.6(4) . . . . ?
C45 O1 C45 C46 9.2(4) 2_655 . . . ?
O1 C45 C46 C46 -23.5(10) . . . 2_655 ?
C48 O2 C48 C47 0.003(4) 2_655 . . . ?
C49 O2 C48 C47 169.3(19) . . . . ?
C49 O2 C48 C47 -81(6) 2_655 . . . ?
C49 O2 C48 C48 169.3(19) . . . 2_655 ?
C49 O2 C48 C48 -81(6) 2_655 . . 2_655 ?
C48 C47 C48 O2 -0.003(4) 2_655 . . . ?
C48 O2 C49 C50 -112(4) 2_655 . . . ?
C48 O2 C49 C50 170.0(18) . . . . ?
C49 O2 C49 C50 -0.001(3) 2_655 . . . ?
C48 O2 C49 C49 -112(4) 2_655 . . 2_655 ?
C48 O2 C49 C49 170.0(18) . . . 2_655 ?
O2 C49 C50 C49 0.001(4) . . . 2_655 ?
