#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/54/4305479.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_4305479
loop_
_publ_author_name
'Laurence Carlton'
'Lebohang V. Mokoena'
'Manuel A. Fernandes'
_publ_contact_author_address
;Molecular Sciences Institute
School of Chemistry
University of the Witwatersrand
PO Wits 2050
Johannesburg
South Africa
;
_publ_contact_author_email       laurence.carlton@wits.ac.za
_publ_contact_author_fax         'Int +27 11 7176749'
_publ_contact_author_name        'Laurence Carlton'
_publ_contact_author_phone       'Int +27 11 7176727'
_publ_section_title
;
Influence of Ligand Polarizability on the Reversible Binding of
O2 by trans-[Rh(X)(XNC)(PPh3)2] (X = Cl, Br, SC6F5, C2Ph; XNC = Xylyl
Isocyanide). Structures and a Kinetic Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8696
_journal_page_last               8703
_journal_paper_doi               10.1021/ic800478g
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C51 H39 F5 N P2 Rh S, 0.5(C4 H10 O)'
_chemical_formula_sum            'C53 H44 F5 N O0.5 P2 Rh S'
_chemical_formula_weight         994.80
_chemical_name_systematic
;
 ?
;
_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                69.599(2)
_cell_angle_beta                 77.881(2)
_cell_angle_gamma                64.300(2)
_cell_formula_units_Z            2
_cell_length_a                   13.3062(16)
_cell_length_b                   13.5965(16)
_cell_length_c                   15.0540(18)
_cell_measurement_reflns_used    968
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.74
_cell_volume                     2294.6(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14651
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_T_max  0.9524
_exptl_absorpt_correction_T_min  0.8192
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Face indexed absorption corrections carried out with XPREP
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismic
_exptl_crystal_F_000             1018
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         9845
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0310
_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)+(0.0385P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0785
_reflns_number_gt                7495
_reflns_number_total             9845
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800478g_si_001_3.cif
_cod_data_source_block           Compound3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C53 H44 F5 N O0.50 P2 Rh S'
_cod_database_code               4305479
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
Rh Rh 0.239990(15) 0.645059(13) 0.315049(11) 0.02923(6) Uani 1 1 d . . .
S S 0.24483(6) 0.76174(5) 0.15343(4) 0.04157(16) Uani 1 1 d . . .
N N 0.25003(18) 0.48255(15) 0.51590(13) 0.0395(5) Uani 1 1 d . . .
P1 P 0.15472(5) 0.79227(5) 0.38488(4) 0.03317(14) Uani 1 1 d . . .
P2 P 0.33007(5) 0.48842(4) 0.25526(4) 0.02600(12) Uani 1 1 d . . .
F1 F 0.25690(15) 0.99406(12) 0.09626(11) 0.0589(4) Uani 1 1 d . . .
F2 F 0.09044(17) 1.19922(12) 0.05868(13) 0.0789(6) Uani 1 1 d . . .
F3 F -0.12348(16) 1.22167(12) 0.06286(12) 0.0789(6) Uani 1 1 d . . .
F4 F -0.16622(14) 1.03118(14) 0.10122(10) 0.0626(4) Uani 1 1 d . . .
F5 F -0.00158(13) 0.82354(11) 0.14441(10) 0.0515(4) Uani 1 1 d . . .
C1 C 0.24736(19) 0.54344(17) 0.43856(15) 0.0306(5) Uani 1 1 d . . .
C2 C 0.2596(2) 0.41067(17) 0.60944(14) 0.0327(5) Uani 1 1 d . . .
C3 C 0.3636(2) 0.35879(19) 0.64807(16) 0.0369(5) Uani 1 1 d . . .
C4 C 0.3701(2) 0.2873(2) 0.74059(17) 0.0431(6) Uani 1 1 d . . .
H4 H 0.4395 0.2503 0.7691 0.052 Uiso 1 1 calc R . .
C5 C 0.2772(2) 0.2690(2) 0.79232(17) 0.0453(6) Uani 1 1 d . . .
H5 H 0.2835 0.2190 0.8553 0.054 Uiso 1 1 calc R . .
C6 C 0.1760(2) 0.3230(2) 0.75236(17) 0.0418(6) Uani 1 1 d . . .
H6 H 0.1127 0.3107 0.7888 0.050 Uiso 1 1 calc R . .
C7 C 0.1640(2) 0.39525(18) 0.65992(16) 0.0349(5) Uani 1 1 d . . .
C8 C 0.4629(2) 0.3819(2) 0.59228(19) 0.0547(7) Uani 1 1 d . . .
H8A H 0.5276 0.3389 0.6310 0.082 Uiso 1 1 calc R . .
H8B H 0.4459 0.4637 0.5749 0.082 Uiso 1 1 calc R . .
H8C H 0.4798 0.3582 0.5345 0.082 Uiso 1 1 calc R . .
C9 C 0.0547(2) 0.4536(2) 0.6156(2) 0.0530(7) Uani 1 1 d . . .
H9A H -0.0033 0.4370 0.6627 0.080 Uiso 1 1 calc R . .
H9B H 0.0608 0.4260 0.5618 0.080 Uiso 1 1 calc R . .
H9C H 0.0348 0.5362 0.5931 0.080 Uiso 1 1 calc R . .
C11 C 0.2247(2) 0.88878(17) 0.36645(15) 0.0340(5) Uani 1 1 d . . .
C12 C 0.3086(2) 0.89215(19) 0.29522(16) 0.0427(6) Uani 1 1 d . . .
H12 H 0.3312 0.8430 0.2564 0.051 Uiso 1 1 calc R . .
C13 C 0.3607(2) 0.9672(2) 0.27976(18) 0.0507(7) Uani 1 1 d . . .
H13 H 0.4173 0.9701 0.2298 0.061 Uiso 1 1 calc R . .
C14 C 0.3297(2) 1.03704(19) 0.33724(18) 0.0456(6) Uani 1 1 d . . .
H14 H 0.3650 1.0881 0.3268 0.055 Uiso 1 1 calc R . .
C15 C 0.2474(2) 1.03286(19) 0.40989(18) 0.0427(6) Uani 1 1 d . . .
H15 H 0.2269 1.0804 0.4498 0.051 Uiso 1 1 calc R . .
C16 C 0.1948(2) 0.95951(18) 0.42482(16) 0.0365(5) Uani 1 1 d . . .
H16 H 0.1381 0.9571 0.4748 0.044 Uiso 1 1 calc R . .
C21 C 0.1391(2) 0.74572(18) 0.51562(15) 0.0370(6) Uani 1 1 d . . .
C22 C 0.2353(2) 0.69048(19) 0.56595(16) 0.0424(6) Uani 1 1 d . . .
H22 H 0.3059 0.6832 0.5324 0.051 Uiso 1 1 calc R . .
C23 C 0.2294(3) 0.6460(2) 0.66416(17) 0.0507(7) Uani 1 1 d . . .
H23 H 0.2955 0.6080 0.6974 0.061 Uiso 1 1 calc R . .
C24 C 0.1267(3) 0.6572(2) 0.71341(18) 0.0560(8) Uani 1 1 d . . .
H24 H 0.1223 0.6264 0.7806 0.067 Uiso 1 1 calc R . .
C25 C 0.0313(3) 0.7126(2) 0.66556(18) 0.0562(8) Uani 1 1 d . . .
H25 H -0.0391 0.7210 0.6998 0.067 Uiso 1 1 calc R . .
C26 C 0.0370(2) 0.7571(2) 0.56643(17) 0.0467(6) Uani 1 1 d . . .
H26 H -0.0296 0.7952 0.5338 0.056 Uiso 1 1 calc R . .
C31 C 0.0110(2) 0.88568(18) 0.35384(15) 0.0358(5) Uani 1 1 d . . .
C32 C -0.0358(2) 1.00329(19) 0.33926(16) 0.0408(6) Uani 1 1 d . . .
H32 H 0.0085 1.0405 0.3432 0.049 Uiso 1 1 calc R . .
C33 C -0.1475(2) 1.0664(2) 0.31894(17) 0.0490(7) Uani 1 1 d . . .
H33 H -0.1787 1.1465 0.3092 0.059 Uiso 1 1 calc R . .
C34 C -0.2132(2) 1.0143(2) 0.31284(18) 0.0516(7) Uani 1 1 d . . .
H34 H -0.2897 1.0578 0.3004 0.062 Uiso 1 1 calc R . .
C35 C -0.1667(2) 0.8972(2) 0.32509(18) 0.0511(7) Uani 1 1 d . . .
H35 H -0.2109 0.8607 0.3194 0.061 Uiso 1 1 calc R . .
C36 C -0.0561(2) 0.8344(2) 0.34551(17) 0.0435(6) Uani 1 1 d . . .
H36 H -0.0250 0.7545 0.3541 0.052 Uiso 1 1 calc R . .
C41 C 0.3822(2) 0.35066(17) 0.34677(14) 0.0305(5) Uani 1 1 d . . .
C42 C 0.3052(2) 0.3080(2) 0.40570(16) 0.0411(6) Uani 1 1 d . . .
H42 H 0.2281 0.3472 0.3942 0.049 Uiso 1 1 calc R . .
C43 C 0.3402(3) 0.2091(2) 0.48080(17) 0.0550(8) Uani 1 1 d . . .
H43 H 0.2871 0.1810 0.5207 0.066 Uiso 1 1 calc R . .
C44 C 0.4522(3) 0.1513(2) 0.4976(2) 0.0630(9) Uani 1 1 d . . .
H44 H 0.4759 0.0835 0.5491 0.076 Uiso 1 1 calc R . .
C45 C 0.5296(3) 0.1914(2) 0.4403(2) 0.0575(8) Uani 1 1 d . . .
H45 H 0.6066 0.1514 0.4521 0.069 Uiso 1 1 calc R . .
C46 C 0.4946(2) 0.29168(19) 0.36434(17) 0.0427(6) Uani 1 1 d . . .
H46 H 0.5482 0.3194 0.3247 0.051 Uiso 1 1 calc R . .
C51 C 0.45616(18) 0.48406(18) 0.17668(14) 0.0293(5) Uani 1 1 d . . .
C52 C 0.50880(19) 0.40453(19) 0.12514(16) 0.0373(5) Uani 1 1 d . . .
H52 H 0.4747 0.3557 0.1256 0.045 Uiso 1 1 calc R . .
C53 C 0.6099(2) 0.3961(2) 0.07346(17) 0.0443(6) Uani 1 1 d . . .
H53 H 0.6451 0.3412 0.0394 0.053 Uiso 1 1 calc R . .
C54 C 0.6594(2) 0.4672(2) 0.07136(17) 0.0457(6) Uani 1 1 d . . .
H54 H 0.7288 0.4613 0.0360 0.055 Uiso 1 1 calc R . .
C55 C 0.6080(2) 0.5471(2) 0.12059(17) 0.0469(6) Uani 1 1 d . . .
H55 H 0.6418 0.5969 0.1183 0.056 Uiso 1 1 calc R . .
C56 C 0.5074(2) 0.5553(2) 0.17346(16) 0.0384(5) Uani 1 1 d . . .
H56 H 0.4732 0.6100 0.2077 0.046 Uiso 1 1 calc R . .
C61 C 0.24447(17) 0.46164(17) 0.19225(14) 0.0269(4) Uani 1 1 d . . .
C62 C 0.14974(18) 0.55109(18) 0.15037(16) 0.0334(5) Uani 1 1 d . . .
H62 H 0.1305 0.6256 0.1540 0.040 Uiso 1 1 calc R . .
C63 C 0.0831(2) 0.5329(2) 0.10343(17) 0.0394(6) Uani 1 1 d . . .
H63 H 0.0186 0.5947 0.0752 0.047 Uiso 1 1 calc R . .
C64 C 0.1105(2) 0.4245(2) 0.09763(17) 0.0400(6) Uani 1 1 d . . .
H64 H 0.0648 0.4121 0.0654 0.048 Uiso 1 1 calc R . .
C65 C 0.2045(2) 0.33433(19) 0.13887(16) 0.0375(5) Uani 1 1 d . . .
H65 H 0.2237 0.2600 0.1348 0.045 Uiso 1 1 calc R . .
C66 C 0.27033(18) 0.35286(17) 0.18597(15) 0.0322(5) Uani 1 1 d . . .
H66 H 0.3343 0.2906 0.2146 0.039 Uiso 1 1 calc R . .
C71 C 0.1345(2) 0.89811(18) 0.13027(15) 0.0412(6) Uani 1 1 d . . .
C72 C 0.1523(2) 0.9985(2) 0.10394(17) 0.0459(6) Uani 1 1 d . . .
C73 C 0.0675(3) 1.1056(2) 0.08260(18) 0.0546(8) Uani 1 1 d . . .
C74 C -0.0402(3) 1.1168(2) 0.08381(18) 0.0536(8) Uani 1 1 d . . .
C75 C -0.0619(3) 1.0212(2) 0.10487(17) 0.0490(7) Uani 1 1 d . . .
C76 C 0.0242(2) 0.9147(2) 0.12754(16) 0.0445(6) Uani 1 1 d . . .
O1 O 0.5273(5) 0.9985(5) 0.0639(3) 0.0705(15) Uani 0.50 1 d PDU . .
C81 C 0.5247(6) 1.1028(5) 0.0665(5) 0.080(2) Uani 0.50 1 d PDU . .
H81A H 0.4464 1.1578 0.0714 0.096 Uiso 0.50 1 calc PR . .
H81B H 0.5629 1.1366 0.0078 0.096 Uiso 0.50 1 calc PR . .
C82 C 0.5836(6) 1.0772(6) 0.1520(7) 0.110(3) Uani 0.50 1 d PDU . .
H82A H 0.5747 1.1489 0.1605 0.165 Uiso 0.50 1 calc PR . .
H82B H 0.6633 1.0310 0.1425 0.165 Uiso 0.50 1 calc PR . .
H82C H 0.5512 1.0350 0.2086 0.165 Uiso 0.50 1 calc PR . .
C83 C 0.4790(10) 1.0111(8) -0.0169(6) 0.085(3) Uani 0.50 1 d PDU . .
H83A H 0.5166 1.0448 -0.0760 0.102 Uiso 0.50 1 calc PR . .
H83B H 0.3985 1.0613 -0.0154 0.102 Uiso 0.50 1 calc PR . .
C84 C 0.4948(8) 0.8930(8) -0.0123(6) 0.103(3) Uani 0.50 1 d PDU . .
H84A H 0.5244 0.8394 0.0485 0.154 Uiso 0.50 1 calc PR . .
H84B H 0.5476 0.8697 -0.0645 0.154 Uiso 0.50 1 calc PR . .
H84C H 0.4228 0.8928 -0.0178 0.154 Uiso 0.50 1 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
C1 Rh P1 87.22(6) . . ?
C1 Rh P2 88.95(6) . . ?
P1 Rh P2 175.98(2) . . ?
C1 Rh S 174.97(6) . . ?
P1 Rh S 97.23(2) . . ?
P2 Rh S 86.55(2) . . ?
C71 S Rh 113.87(8) . . ?
C1 N C2 176.1(2) . . ?
C31 P1 C11 105.16(10) . . ?
C31 P1 C21 102.20(11) . . ?
C11 P1 C21 99.97(10) . . ?
C31 P1 Rh 114.54(7) . . ?
C11 P1 Rh 118.00(7) . . ?
C21 P1 Rh 114.82(7) . . ?
C51 P2 C41 101.67(10) . . ?
C51 P2 C61 105.24(9) . . ?
C41 P2 C61 100.63(10) . . ?
C51 P2 Rh 116.47(7) . . ?
C41 P2 Rh 114.08(7) . . ?
C61 P2 Rh 116.58(7) . . ?
N C1 Rh 178.4(2) . . ?
C7 C2 C3 123.2(2) . . ?
C7 C2 N 118.2(2) . . ?
C3 C2 N 118.6(2) . . ?
C4 C3 C2 117.0(2) . . ?
C4 C3 C8 121.8(2) . . ?
C2 C3 C8 121.2(2) . . ?
C3 C4 C5 121.3(2) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 120.0(2) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 121.6(2) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C6 C7 C2 117.0(2) . . ?
C6 C7 C9 122.0(2) . . ?
C2 C7 C9 121.1(2) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C11 C16 118.9(2) . . ?
C12 C11 P1 120.41(17) . . ?
C16 C11 P1 120.70(18) . . ?
C11 C12 C13 120.6(2) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 119.9(2) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 120.1(2) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 120.2(2) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 120.3(2) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
C26 C21 C22 118.3(2) . . ?
C26 C21 P1 123.0(2) . . ?
C22 C21 P1 118.60(18) . . ?
C23 C22 C21 121.1(3) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C24 C23 C22 119.7(3) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C25 C24 C23 120.1(2) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 120.4(3) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C32 C31 C36 118.3(2) . . ?
C32 C31 P1 124.58(19) . . ?
C36 C31 P1 117.12(17) . . ?
C33 C32 C31 120.1(2) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 120.9(2) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 119.5(3) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C36 C35 C34 119.7(3) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C31 121.5(2) . . ?
C35 C36 H36 119.3 . . ?
C31 C36 H36 119.3 . . ?
C46 C41 C42 118.8(2) . . ?
C46 C41 P2 122.30(18) . . ?
C42 C41 P2 118.73(18) . . ?
C43 C42 C41 120.6(3) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C44 C43 C42 120.1(3) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C45 C44 C43 120.4(3) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 119.9(3) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C41 C46 C45 120.4(3) . . ?
C41 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C56 C51 C52 118.2(2) . . ?
C56 C51 P2 119.36(16) . . ?
C52 C51 P2 122.24(17) . . ?
C53 C52 C51 120.8(2) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C54 C53 C52 120.1(2) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 119.9(2) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 C56 120.5(2) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C51 120.5(2) . . ?
C55 C56 H56 119.7 . . ?
C51 C56 H56 119.7 . . ?
C62 C61 C66 118.17(19) . . ?
C62 C61 P2 119.72(16) . . ?
C66 C61 P2 122.10(16) . . ?
C63 C62 C61 120.8(2) . . ?
C63 C62 H62 119.6 . . ?
C61 C62 H62 119.6 . . ?
C64 C63 C62 120.1(2) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C65 C64 C63 119.9(2) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C66 C65 C64 119.8(2) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C65 C66 C61 121.2(2) . . ?
C65 C66 H66 119.4 . . ?
C61 C66 H66 119.4 . . ?
C76 C71 C72 114.4(2) . . ?
C76 C71 S 122.75(19) . . ?
C72 C71 S 122.6(2) . . ?
F1 C72 C73 116.6(2) . . ?
F1 C72 C71 120.1(2) . . ?
C73 C72 C71 123.2(3) . . ?
F2 C73 C74 120.0(2) . . ?
F2 C73 C72 120.2(3) . . ?
C74 C73 C72 119.8(3) . . ?
F3 C74 C75 120.6(3) . . ?
F3 C74 C73 119.9(3) . . ?
C75 C74 C73 119.5(2) . . ?
F4 C75 C74 120.1(2) . . ?
F4 C75 C76 120.2(3) . . ?
C74 C75 C76 119.7(3) . . ?
F5 C76 C75 117.0(3) . . ?
F5 C76 C71 119.6(2) . . ?
C75 C76 C71 123.3(2) . . ?
C83 O1 C81 112.8(6) . . ?
O1 C81 C82 107.6(5) . . ?
O1 C81 H81A 110.2 . . ?
C82 C81 H81A 110.2 . . ?
O1 C81 H81B 110.2 . . ?
C82 C81 H81B 110.2 . . ?
H81A C81 H81B 108.5 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O1 C83 C84 106.1(5) . . ?
O1 C83 H83A 110.5 . . ?
C84 C83 H83A 110.5 . . ?
O1 C83 H83B 110.5 . . ?
C84 C83 H83B 110.5 . . ?
H83A C83 H83B 108.7 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh C1 1.882(2) . ?
Rh P1 2.3227(6) . ?
Rh P2 2.3349(6) . ?
Rh S 2.4025(6) . ?
S C71 1.766(2) . ?
N C1 1.167(3) . ?
N C2 1.401(3) . ?
P1 C31 1.829(3) . ?
P1 C11 1.834(2) . ?
P1 C21 1.842(2) . ?
P2 C51 1.829(2) . ?
P2 C41 1.834(2) . ?
P2 C61 1.840(2) . ?
F1 C72 1.348(3) . ?
F2 C73 1.346(3) . ?
F3 C74 1.351(3) . ?
F4 C75 1.346(3) . ?
F5 C76 1.353(3) . ?
C2 C7 1.397(3) . ?
C2 C3 1.399(3) . ?
C3 C4 1.388(3) . ?
C3 C8 1.502(3) . ?
C4 C5 1.388(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.374(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(3) . ?
C6 H6 0.9500 . ?
C7 C9 1.493(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C12 1.381(3) . ?
C11 C16 1.402(3) . ?
C12 C13 1.398(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.386(3) . ?
C21 C22 1.397(3) . ?
C22 C23 1.388(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.369(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.401(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.394(3) . ?
C31 C36 1.395(3) . ?
C32 C33 1.393(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.375(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.393(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C46 1.389(3) . ?
C41 C42 1.396(3) . ?
C42 C43 1.386(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.381(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.373(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.403(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C56 1.389(3) . ?
C51 C52 1.401(3) . ?
C52 C53 1.385(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.375(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.379(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.387(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C62 1.391(3) . ?
C61 C66 1.399(3) . ?
C62 C63 1.387(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.386(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.385(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.382(3) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C76 1.392(4) . ?
C71 C72 1.394(3) . ?
C72 C73 1.378(4) . ?
C73 C74 1.370(4) . ?
C74 C75 1.369(4) . ?
C75 C76 1.381(4) . ?
O1 C83 1.418(5) . ?
O1 C81 1.418(5) . ?
C81 C82 1.504(6) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.505(6) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 Rh S C71 -29.84(10) . . . . ?
P2 Rh S C71 151.52(10) . . . . ?
C1 Rh P1 C31 -116.36(11) . . . . ?
S Rh P1 C31 65.99(8) . . . . ?
C1 Rh P1 C11 119.01(11) . . . . ?
S Rh P1 C11 -58.64(8) . . . . ?
C1 Rh P1 C21 1.50(11) . . . . ?
S Rh P1 C21 -176.15(9) . . . . ?
C1 Rh P2 C51 -126.35(10) . . . . ?
S Rh P2 C51 51.41(8) . . . . ?
C1 Rh P2 C41 -8.32(11) . . . . ?
S Rh P2 C41 169.44(9) . . . . ?
C1 Rh P2 C61 108.39(10) . . . . ?
S Rh P2 C61 -73.85(8) . . . . ?
C7 C2 C3 C4 1.2(3) . . . . ?
N C2 C3 C4 -179.43(19) . . . . ?
C7 C2 C3 C8 -177.4(2) . . . . ?
N C2 C3 C8 2.0(3) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C8 C3 C4 C5 178.3(2) . . . . ?
C3 C4 C5 C6 -0.8(4) . . . . ?
C4 C5 C6 C7 1.0(4) . . . . ?
C5 C6 C7 C2 -0.1(3) . . . . ?
C5 C6 C7 C9 179.5(2) . . . . ?
C3 C2 C7 C6 -1.0(3) . . . . ?
N C2 C7 C6 179.65(19) . . . . ?
C3 C2 C7 C9 179.4(2) . . . . ?
N C2 C7 C9 0.0(3) . . . . ?
C31 P1 C11 C12 -113.2(2) . . . . ?
C21 P1 C11 C12 141.2(2) . . . . ?
Rh P1 C11 C12 16.0(2) . . . . ?
C31 P1 C11 C16 67.4(2) . . . . ?
C21 P1 C11 C16 -38.2(2) . . . . ?
Rh P1 C11 C16 -163.41(16) . . . . ?
C16 C11 C12 C13 -1.8(4) . . . . ?
P1 C11 C12 C13 178.75(19) . . . . ?
C11 C12 C13 C14 1.3(4) . . . . ?
C12 C13 C14 C15 0.0(4) . . . . ?
C13 C14 C15 C16 -0.7(4) . . . . ?
C14 C15 C16 C11 0.1(4) . . . . ?
C12 C11 C16 C15 1.1(3) . . . . ?
P1 C11 C16 C15 -179.46(18) . . . . ?
C31 P1 C21 C26 16.3(2) . . . . ?
C11 P1 C21 C26 124.3(2) . . . . ?
Rh P1 C21 C26 -108.34(18) . . . . ?
C31 P1 C21 C22 -167.52(17) . . . . ?
C11 P1 C21 C22 -59.49(19) . . . . ?
Rh P1 C21 C22 67.85(19) . . . . ?
C26 C21 C22 C23 1.2(3) . . . . ?
P1 C21 C22 C23 -175.15(17) . . . . ?
C21 C22 C23 C24 -0.6(4) . . . . ?
C22 C23 C24 C25 -0.4(4) . . . . ?
C23 C24 C25 C26 0.8(4) . . . . ?
C22 C21 C26 C25 -0.8(3) . . . . ?
P1 C21 C26 C25 175.36(19) . . . . ?
C24 C25 C26 C21 -0.2(4) . . . . ?
C11 P1 C31 C32 -11.7(2) . . . . ?
C21 P1 C31 C32 92.3(2) . . . . ?
Rh P1 C31 C32 -142.91(17) . . . . ?
C11 P1 C31 C36 169.09(17) . . . . ?
C21 P1 C31 C36 -86.91(18) . . . . ?
Rh P1 C31 C36 37.91(19) . . . . ?
C36 C31 C32 C33 1.3(3) . . . . ?
P1 C31 C32 C33 -177.84(17) . . . . ?
C31 C32 C33 C34 0.0(4) . . . . ?
C32 C33 C34 C35 -1.4(4) . . . . ?
C33 C34 C35 C36 1.6(4) . . . . ?
C34 C35 C36 C31 -0.3(4) . . . . ?
C32 C31 C36 C35 -1.2(3) . . . . ?
P1 C31 C36 C35 178.07(18) . . . . ?
C51 P2 C41 C46 22.4(2) . . . . ?
C61 P2 C41 C46 130.59(18) . . . . ?
Rh P2 C41 C46 -103.79(17) . . . . ?
C51 P2 C41 C42 -162.72(17) . . . . ?
C61 P2 C41 C42 -54.55(18) . . . . ?
Rh P2 C41 C42 71.07(18) . . . . ?
C46 C41 C42 C43 0.5(3) . . . . ?
P2 C41 C42 C43 -174.59(17) . . . . ?
C41 C42 C43 C44 -0.4(4) . . . . ?
C42 C43 C44 C45 0.1(4) . . . . ?
C43 C44 C45 C46 0.0(4) . . . . ?
C42 C41 C46 C45 -0.3(3) . . . . ?
P2 C41 C46 C45 174.56(18) . . . . ?
C44 C45 C46 C41 0.1(4) . . . . ?
C41 P2 C51 C56 -109.63(19) . . . . ?
C61 P2 C51 C56 145.81(18) . . . . ?
Rh P2 C51 C56 15.0(2) . . . . ?
C41 P2 C51 C52 64.91(19) . . . . ?
C61 P2 C51 C52 -39.6(2) . . . . ?
Rh P2 C51 C52 -170.46(15) . . . . ?
C56 C51 C52 C53 0.9(3) . . . . ?
P2 C51 C52 C53 -173.72(18) . . . . ?
C51 C52 C53 C54 -0.8(4) . . . . ?
C52 C53 C54 C55 -0.1(4) . . . . ?
C53 C54 C55 C56 0.9(4) . . . . ?
C54 C55 C56 C51 -0.8(4) . . . . ?
C52 C51 C56 C55 -0.1(3) . . . . ?
P2 C51 C56 C55 174.65(18) . . . . ?
C51 P2 C61 C62 -106.06(18) . . . . ?
C41 P2 C61 C62 148.61(18) . . . . ?
Rh P2 C61 C62 24.7(2) . . . . ?
C51 P2 C61 C66 74.97(19) . . . . ?
C41 P2 C61 C66 -30.4(2) . . . . ?
Rh P2 C61 C66 -154.28(16) . . . . ?
C66 C61 C62 C63 -0.2(3) . . . . ?
P2 C61 C62 C63 -179.24(18) . . . . ?
C61 C62 C63 C64 -0.1(4) . . . . ?
C62 C63 C64 C65 0.0(4) . . . . ?
C63 C64 C65 C66 0.3(4) . . . . ?
C64 C65 C66 C61 -0.6(4) . . . . ?
C62 C61 C66 C65 0.6(3) . . . . ?
P2 C61 C66 C65 179.54(18) . . . . ?
Rh S C71 C76 -71.0(2) . . . . ?
Rh S C71 C72 115.57(18) . . . . ?
C76 C71 C72 F1 -174.7(2) . . . . ?
S C71 C72 F1 -0.7(3) . . . . ?
C76 C71 C72 C73 3.9(3) . . . . ?
S C71 C72 C73 177.8(2) . . . . ?
F1 C72 C73 F2 -2.2(4) . . . . ?
C71 C72 C73 F2 179.2(2) . . . . ?
F1 C72 C73 C74 176.4(2) . . . . ?
C71 C72 C73 C74 -2.1(4) . . . . ?
F2 C73 C74 F3 -1.3(4) . . . . ?
C72 C73 C74 F3 -180.0(2) . . . . ?
F2 C73 C74 C75 177.6(2) . . . . ?
C72 C73 C74 C75 -1.0(4) . . . . ?
F3 C74 C75 F4 2.6(4) . . . . ?
C73 C74 C75 F4 -176.4(2) . . . . ?
F3 C74 C75 C76 -179.0(2) . . . . ?
C73 C74 C75 C76 2.0(4) . . . . ?
F4 C75 C76 F5 0.6(3) . . . . ?
C74 C75 C76 F5 -177.7(2) . . . . ?
F4 C75 C76 C71 178.3(2) . . . . ?
C74 C75 C76 C71 -0.1(4) . . . . ?
C72 C71 C76 F5 174.84(19) . . . . ?
S C71 C76 F5 0.9(3) . . . . ?
C72 C71 C76 C75 -2.8(3) . . . . ?
S C71 C76 C75 -176.68(18) . . . . ?
C83 O1 C81 C82 -177.0(7) . . . . ?
C81 O1 C83 C84 176.5(8) . . . . ?
