#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:05:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179092 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/54/4305477.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_4305477
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 O2 P2 Rh S, C7 H8'
_chemical_formula_sum            'C58 H47 F5 N O2 P2 Rh S'
_chemical_formula_weight         1081.88
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.497(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9718(16)
_cell_length_b                   14.3791(15)
_cell_length_c                   26.873(3)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.38
_cell_measurement_theta_min      2.68
_cell_volume                     5010.7(10)
_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 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0768
_diffrn_reflns_av_sigmaI/netI    0.1330
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            21943
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_max  0.9636
_exptl_absorpt_correction_T_min  0.9196
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Face indexed absorption corrections carried out using XPREP
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         10680
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0463
_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)+(0.0328P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0936
_reflns_number_gt                6175
_reflns_number_total             10680
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800478g_si_001_1.cif
_cod_data_source_block           Compound7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        5010.8(10)
_cod_database_code               4305477
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
Rh Rh 0.76510(2) 0.17865(2) 0.327207(10) 0.01647(8) Uani 1 1 d . . .
S S 0.57875(6) 0.16865(7) 0.32835(3) 0.0232(2) Uani 1 1 d . . .
N N 0.7789(2) -0.0004(2) 0.26332(11) 0.0200(7) Uani 1 1 d . . .
O1 O 0.89441(17) 0.25473(19) 0.34416(9) 0.0295(7) Uani 1 1 d . . .
O2 O 0.80406(19) 0.29531(17) 0.36500(9) 0.0283(6) Uani 1 1 d . . .
P1 P 0.75847(7) 0.25037(7) 0.24763(3) 0.0188(2) Uani 1 1 d . . .
P2 P 0.80494(7) 0.09423(7) 0.40064(3) 0.0201(2) Uani 1 1 d . . .
F1 F 0.59568(17) 0.36840(16) 0.36654(8) 0.0387(6) Uani 1 1 d . . .
F2 F 0.5426(2) 0.43448(18) 0.45543(9) 0.0557(7) Uani 1 1 d . . .
F3 F 0.4634(2) 0.3201(2) 0.52499(9) 0.0624(8) Uani 1 1 d . . .
F4 F 0.4310(2) 0.1355(2) 0.50251(9) 0.0645(8) Uani 1 1 d . . .
F5 F 0.48470(18) 0.06784(17) 0.41510(8) 0.0431(6) Uani 1 1 d . . .
C1 C 0.7740(2) 0.0652(3) 0.28860(13) 0.0187(8) Uani 1 1 d . . .
C2 C 0.7720(3) -0.0746(3) 0.22916(12) 0.0206(8) Uani 1 1 d . . .
C3 C 0.6752(3) -0.1120(3) 0.21801(13) 0.0237(9) Uani 1 1 d . . .
C4 C 0.6701(3) -0.1838(3) 0.18402(14) 0.0344(10) Uani 1 1 d . . .
H4 H 0.6053 -0.2114 0.1759 0.041 Uiso 1 1 calc R . .
C5 C 0.7582(3) -0.2163(3) 0.16138(15) 0.0406(11) Uani 1 1 d . . .
H5 H 0.7533 -0.2659 0.1381 0.049 Uiso 1 1 calc R . .
C6 C 0.8530(3) -0.1766(3) 0.17273(14) 0.0358(10) Uani 1 1 d . . .
H6 H 0.9124 -0.1984 0.1564 0.043 Uiso 1 1 calc R . .
C7 C 0.8634(3) -0.1054(3) 0.20745(14) 0.0263(9) Uani 1 1 d . . .
C8 C 0.5782(3) -0.0740(3) 0.24119(14) 0.0326(10) Uani 1 1 d . . .
H8A H 0.5973 -0.0302 0.2678 0.049 Uiso 1 1 calc R . .
H8B H 0.5384 -0.1254 0.2550 0.049 Uiso 1 1 calc R . .
H8C H 0.5362 -0.0418 0.2157 0.049 Uiso 1 1 calc R . .
C9 C 0.9659(3) -0.0639(3) 0.22119(14) 0.0334(10) Uani 1 1 d . . .
H9A H 0.9772 -0.0675 0.2573 0.050 Uiso 1 1 calc R . .
H9B H 0.9672 0.0014 0.2107 0.050 Uiso 1 1 calc R . .
H9C H 1.0204 -0.0983 0.2046 0.050 Uiso 1 1 calc R . .
C11 C 0.7187(2) 0.3715(3) 0.24198(14) 0.0208(9) Uani 1 1 d . . .
C12 C 0.7428(3) 0.4319(3) 0.28131(14) 0.0257(9) Uani 1 1 d . . .
H12 H 0.7765 0.4086 0.3105 0.031 Uiso 1 1 calc R . .
C13 C 0.7178(3) 0.5256(3) 0.27803(15) 0.0319(10) Uani 1 1 d . . .
H13 H 0.7345 0.5662 0.3050 0.038 Uiso 1 1 calc R . .
C14 C 0.6684(3) 0.5604(3) 0.23539(16) 0.0355(11) Uani 1 1 d . . .
H14 H 0.6518 0.6246 0.2331 0.043 Uiso 1 1 calc R . .
C15 C 0.6435(3) 0.5011(3) 0.19643(16) 0.0346(11) Uani 1 1 d . . .
H15 H 0.6091 0.5248 0.1675 0.041 Uiso 1 1 calc R . .
C16 C 0.6680(3) 0.4074(3) 0.19919(14) 0.0271(9) Uani 1 1 d . . .
H16 H 0.6506 0.3674 0.1722 0.033 Uiso 1 1 calc R . .
C21 C 0.6767(3) 0.1892(3) 0.20191(13) 0.0247(9) Uani 1 1 d . . .
C22 C 0.5684(3) 0.2007(3) 0.20277(14) 0.0308(10) Uani 1 1 d . . .
H22 H 0.5391 0.2422 0.2260 0.037 Uiso 1 1 calc R . .
C23 C 0.5050(3) 0.1517(3) 0.16972(16) 0.0430(12) Uani 1 1 d . . .
H23 H 0.4324 0.1596 0.1705 0.052 Uiso 1 1 calc R . .
C24 C 0.5471(5) 0.0911(3) 0.13535(17) 0.0568(15) Uani 1 1 d . . .
H24 H 0.5034 0.0589 0.1123 0.068 Uiso 1 1 calc R . .
C25 C 0.6528(4) 0.0777(3) 0.13484(15) 0.0466(13) Uani 1 1 d . . .
H25 H 0.6814 0.0348 0.1121 0.056 Uiso 1 1 calc R . .
C26 C 0.7175(3) 0.1272(3) 0.16774(14) 0.0352(11) Uani 1 1 d . . .
H26 H 0.7900 0.1186 0.1668 0.042 Uiso 1 1 calc R . .
C31 C 0.8858(3) 0.2479(3) 0.21915(13) 0.0213(9) Uani 1 1 d . . .
C32 C 0.8993(3) 0.2909(3) 0.17309(14) 0.0342(11) Uani 1 1 d . . .
H32 H 0.8430 0.3207 0.1564 0.041 Uiso 1 1 calc R . .
C33 C 0.9970(3) 0.2897(3) 0.15186(16) 0.0461(13) Uani 1 1 d . . .
H33 H 1.0069 0.3190 0.1207 0.055 Uiso 1 1 calc R . .
C34 C 1.0783(3) 0.2463(3) 0.17605(16) 0.0439(12) Uani 1 1 d . . .
H34 H 1.1441 0.2458 0.1614 0.053 Uiso 1 1 calc R . .
C35 C 1.0655(3) 0.2032(3) 0.22152(15) 0.0348(11) Uani 1 1 d . . .
H35 H 1.1221 0.1735 0.2380 0.042 Uiso 1 1 calc R . .
C36 C 0.9685(3) 0.2038(3) 0.24291(14) 0.0275(10) Uani 1 1 d . . .
H36 H 0.9591 0.1738 0.2740 0.033 Uiso 1 1 calc R . .
C41 C 0.7640(3) -0.0279(3) 0.40153(12) 0.0197(8) Uani 1 1 d . . .
C42 C 0.6702(3) -0.0540(3) 0.37825(13) 0.0252(9) Uani 1 1 d . . .
H42 H 0.6296 -0.0091 0.3608 0.030 Uiso 1 1 calc R . .
C43 C 0.6372(3) -0.1455(3) 0.38092(14) 0.0312(10) Uani 1 1 d . . .
H43 H 0.5737 -0.1631 0.3652 0.037 Uiso 1 1 calc R . .
C44 C 0.6956(3) -0.2116(3) 0.40630(14) 0.0313(10) Uani 1 1 d . . .
H44 H 0.6721 -0.2740 0.4078 0.038 Uiso 1 1 calc R . .
C45 C 0.7879(3) -0.1870(3) 0.42936(13) 0.0319(10) Uani 1 1 d . . .
H45 H 0.8282 -0.2323 0.4468 0.038 Uiso 1 1 calc R . .
C46 C 0.8218(3) -0.0943(3) 0.42688(13) 0.0258(9) Uani 1 1 d . . .
H46 H 0.8852 -0.0771 0.4428 0.031 Uiso 1 1 calc R . .
C51 C 0.7642(3) 0.1400(3) 0.46059(13) 0.0224(9) Uani 1 1 d . . .
C52 C 0.7117(3) 0.0840(3) 0.49430(13) 0.0310(10) Uani 1 1 d . . .
H52 H 0.6971 0.0209 0.4862 0.037 Uiso 1 1 calc R . .
C53 C 0.6809(3) 0.1205(3) 0.53959(15) 0.0409(12) Uani 1 1 d . . .
H53 H 0.6453 0.0820 0.5622 0.049 Uiso 1 1 calc R . .
C54 C 0.7013(3) 0.2115(3) 0.55200(15) 0.0419(12) Uani 1 1 d . . .
H54 H 0.6804 0.2357 0.5831 0.050 Uiso 1 1 calc R . .
C55 C 0.7529(3) 0.2681(3) 0.51853(14) 0.0394(11) Uani 1 1 d . . .
H55 H 0.7666 0.3313 0.5267 0.047 Uiso 1 1 calc R . .
C56 C 0.7843(3) 0.2322(3) 0.47321(14) 0.0347(11) Uani 1 1 d . . .
H56 H 0.8198 0.2710 0.4507 0.042 Uiso 1 1 calc R . .
C61 C 0.9457(3) 0.0851(3) 0.40462(13) 0.0218(9) Uani 1 1 d . . .
C62 C 1.0063(3) 0.1191(3) 0.44342(14) 0.0363(11) Uani 1 1 d . . .
H62 H 0.9752 0.1475 0.4712 0.044 Uiso 1 1 calc R . .
C63 C 1.1144(3) 0.1117(4) 0.44173(16) 0.0472(13) Uani 1 1 d . . .
H63 H 1.1559 0.1354 0.4685 0.057 Uiso 1 1 calc R . .
C64 C 1.1607(3) 0.0706(3) 0.40193(15) 0.0355(11) Uani 1 1 d . . .
H64 H 1.2337 0.0657 0.4013 0.043 Uiso 1 1 calc R . .
C65 C 1.1008(3) 0.0365(3) 0.36286(15) 0.0350(11) Uani 1 1 d . . .
H65 H 1.1322 0.0082 0.3351 0.042 Uiso 1 1 calc R . .
C66 C 0.9947(3) 0.0438(3) 0.36448(14) 0.0318(10) Uani 1 1 d . . .
H66 H 0.9539 0.0201 0.3375 0.038 Uiso 1 1 calc R . .
C71 C 0.5459(3) 0.2150(3) 0.38690(13) 0.0218(9) Uani 1 1 d . . .
C72 C 0.5571(3) 0.3076(3) 0.39945(14) 0.0290(10) Uani 1 1 d . . .
C73 C 0.5287(3) 0.3433(3) 0.44471(15) 0.0353(11) Uani 1 1 d . . .
C74 C 0.4871(3) 0.2854(4) 0.47995(15) 0.0418(12) Uani 1 1 d . . .
C75 C 0.4719(3) 0.1941(3) 0.46869(15) 0.0395(12) Uani 1 1 d . . .
C76 C 0.5010(3) 0.1593(3) 0.42311(14) 0.0284(10) Uani 1 1 d . . .
C81 C 0.1019(4) 0.4493(3) 0.55679(16) 0.087(2) Uani 1 1 d G . .
C82 C 0.0474(3) 0.3945(3) 0.5226(2) 0.0776(19) Uani 1 1 d G . .
H82 H -0.0215 0.3767 0.5289 0.093 Uiso 1 1 calc R . .
C83 C 0.0938(5) 0.3659(3) 0.4791(2) 0.106(3) Uani 1 1 d G . .
H83 H 0.0565 0.3285 0.4557 0.127 Uiso 1 1 calc R . .
C84 C 0.1946(5) 0.3921(3) 0.46984(15) 0.099(2) Uani 1 1 d G . .
H84 H 0.2263 0.3726 0.4401 0.118 Uiso 1 1 calc R . .
C85 C 0.2492(3) 0.4468(3) 0.5041(2) 0.091(2) Uani 1 1 d G . .
H85 H 0.3181 0.4647 0.4978 0.109 Uiso 1 1 calc R . .
C86 C 0.2028(4) 0.4754(3) 0.54755(18) 0.084(2) Uani 1 1 d G . .
H86 H 0.2401 0.5128 0.5709 0.101 Uiso 1 1 calc R . .
C87 C 0.0493(7) 0.4766(6) 0.6007(2) 0.164(4) Uani 1 1 d . . .
H87A H -0.0191 0.4476 0.6006 0.246 Uiso 1 1 calc R . .
H87B H 0.0418 0.5444 0.6012 0.246 Uiso 1 1 calc R . .
H87C H 0.0891 0.4565 0.6302 0.246 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'
O O 0.0106 0.0060 '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'
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 O2 162.01(12) . . ?
C1 Rh O1 120.65(12) . . ?
O2 Rh O1 41.39(9) . . ?
C1 Rh P2 89.99(10) . . ?
O2 Rh P2 87.72(7) . . ?
O1 Rh P2 85.90(8) . . ?
C1 Rh P1 83.38(10) . . ?
O2 Rh P1 95.45(7) . . ?
O1 Rh P1 88.77(7) . . ?
P2 Rh P1 167.89(3) . . ?
C1 Rh S 91.74(10) . . ?
O2 Rh S 106.24(7) . . ?
O1 Rh S 147.37(8) . . ?
P2 Rh S 98.95(3) . . ?
P1 Rh S 91.40(3) . . ?
C71 S Rh 104.62(12) . . ?
C1 N C2 171.6(4) . . ?
O2 O1 Rh 68.35(14) . . ?
O1 O2 Rh 70.26(14) . . ?
C11 P1 C21 104.26(17) . . ?
C11 P1 C31 103.82(16) . . ?
C21 P1 C31 102.89(17) . . ?
C11 P1 Rh 119.60(12) . . ?
C21 P1 Rh 113.77(12) . . ?
C31 P1 Rh 110.79(12) . . ?
C61 P2 C51 106.52(17) . . ?
C61 P2 C41 102.66(17) . . ?
C51 P2 C41 104.03(16) . . ?
C61 P2 Rh 106.36(12) . . ?
C51 P2 Rh 119.23(13) . . ?
C41 P2 Rh 116.46(12) . . ?
N C1 Rh 176.7(3) . . ?
C3 C2 C7 123.7(4) . . ?
C3 C2 N 118.4(3) . . ?
C7 C2 N 117.9(3) . . ?
C4 C3 C2 117.3(3) . . ?
C4 C3 C8 121.0(4) . . ?
C2 C3 C8 121.7(4) . . ?
C3 C4 C5 121.1(4) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 120.1(4) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 121.5(4) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C6 C7 C2 116.3(4) . . ?
C6 C7 C9 122.0(3) . . ?
C2 C7 C9 121.7(4) . . ?
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 118.7(4) . . ?
C12 C11 P1 118.3(3) . . ?
C16 C11 P1 123.0(3) . . ?
C13 C12 C11 120.6(4) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 120.2(4) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 119.8(4) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.7(4) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C11 120.2(4) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C26 C21 C22 118.7(4) . . ?
C26 C21 P1 121.8(3) . . ?
C22 C21 P1 119.4(3) . . ?
C23 C22 C21 120.1(4) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 120.5(4) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 119.9(4) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.1(4) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 120.7(4) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C36 C31 C32 119.7(3) . . ?
C36 C31 P1 120.6(3) . . ?
C32 C31 P1 119.7(3) . . ?
C31 C32 C33 119.4(4) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C34 C33 C32 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 120.8(3) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C34 C35 C36 119.4(4) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C31 C36 C35 120.5(4) . . ?
C31 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C46 C41 C42 119.2(4) . . ?
C46 C41 P2 120.9(3) . . ?
C42 C41 P2 119.8(3) . . ?
C43 C42 C41 119.7(4) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C44 C43 C42 120.7(4) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C45 C44 C43 120.3(4) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 119.4(4) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C41 C46 C45 120.8(4) . . ?
C41 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C56 C51 C52 118.8(3) . . ?
C56 C51 P2 120.0(3) . . ?
C52 C51 P2 121.2(3) . . ?
C53 C52 C51 120.2(4) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C54 C53 C52 120.9(4) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C53 C54 C55 119.4(4) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C56 C55 C54 120.2(4) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C51 C56 C55 120.6(4) . . ?
C51 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C62 C61 C66 118.1(3) . . ?
C62 C61 P2 124.6(3) . . ?
C66 C61 P2 117.3(3) . . ?
C61 C62 C63 119.8(4) . . ?
C61 C62 H62 120.1 . . ?
C63 C62 H62 120.1 . . ?
C64 C63 C62 120.9(4) . . ?
C64 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
C63 C64 C65 119.8(4) . . ?
C63 C64 H64 120.1 . . ?
C65 C64 H64 120.1 . . ?
C64 C65 C66 119.3(4) . . ?
C64 C65 H65 120.3 . . ?
C66 C65 H65 120.3 . . ?
C65 C66 C61 122.0(4) . . ?
C65 C66 H66 119.0 . . ?
C61 C66 H66 119.0 . . ?
C72 C71 C76 115.2(3) . . ?
C72 C71 S 123.6(3) . . ?
C76 C71 S 121.1(3) . . ?
F1 C72 C73 116.7(4) . . ?
F1 C72 C71 120.2(3) . . ?
C73 C72 C71 123.0(4) . . ?
F2 C73 C72 120.7(4) . . ?
F2 C73 C74 119.4(4) . . ?
C72 C73 C74 119.9(4) . . ?
F3 C74 C75 121.4(4) . . ?
F3 C74 C73 119.5(4) . . ?
C75 C74 C73 119.1(4) . . ?
F4 C75 C74 120.5(4) . . ?
F4 C75 C76 119.2(4) . . ?
C74 C75 C76 120.3(4) . . ?
F5 C76 C75 116.6(3) . . ?
F5 C76 C71 120.9(3) . . ?
C75 C76 C71 122.4(4) . . ?
C82 C81 C86 120.0 . . ?
C82 C81 C87 117.1(6) . . ?
C86 C81 C87 122.9(6) . . ?
C83 C82 C81 120.0 . . ?
C83 C82 H82 120.0 . . ?
C81 C82 H82 120.0 . . ?
C82 C83 C84 120.0 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 H83 120.0 . . ?
C85 C84 C83 120.0 . . ?
C85 C84 H84 120.0 . . ?
C83 C84 H84 120.0 . . ?
C86 C85 C84 120.0 . . ?
C86 C85 H85 120.0 . . ?
C84 C85 H85 120.0 . . ?
C85 C86 C81 120.0 . . ?
C85 C86 H86 120.0 . . ?
C81 C86 H86 120.0 . . ?
C81 C87 H87A 109.5 . . ?
C81 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C81 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 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 1.939(4) . ?
Rh O2 2.018(2) . ?
Rh O1 2.044(2) . ?
Rh P2 2.3624(10) . ?
Rh P1 2.3737(10) . ?
Rh S 2.4226(9) . ?
S C71 1.771(4) . ?
N C1 1.165(4) . ?
N C2 1.408(4) . ?
O1 O2 1.436(3) . ?
P1 C11 1.821(4) . ?
P1 C21 1.828(4) . ?
P1 C31 1.838(3) . ?
P2 C61 1.830(4) . ?
P2 C51 1.831(3) . ?
P2 C41 1.835(4) . ?
F1 C72 1.349(4) . ?
F2 C73 1.353(5) . ?
F3 C74 1.352(4) . ?
F4 C75 1.358(4) . ?
F5 C76 1.348(4) . ?
C2 C3 1.391(5) . ?
C2 C7 1.407(5) . ?
C3 C4 1.379(5) . ?
C3 C8 1.521(5) . ?
C4 C5 1.389(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(5) . ?
C6 H6 0.9500 . ?
C7 C9 1.495(5) . ?
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 1.397(5) . ?
C11 C16 1.408(5) . ?
C12 C13 1.389(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.394(5) . ?
C21 C22 1.415(5) . ?
C22 C23 1.387(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.398(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.388(5) . ?
C31 C32 1.399(5) . ?
C32 C33 1.402(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.375(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C46 1.383(5) . ?
C41 C42 1.405(5) . ?
C42 C43 1.387(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.384(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.379(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.405(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C56 1.391(5) . ?
C51 C52 1.403(5) . ?
C52 C53 1.394(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.375(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.397(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.394(5) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C62 1.379(5) . ?
C61 C66 1.399(5) . ?
C62 C63 1.408(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.374(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.380(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.382(5) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C72 1.381(5) . ?
C71 C76 1.399(5) . ?
C72 C73 1.379(5) . ?
C73 C74 1.382(6) . ?
C74 C75 1.360(6) . ?
C75 C76 1.385(5) . ?
C81 C82 1.3900 . ?
C81 C86 1.3900 . ?
C81 C87 1.433(7) . ?
C82 C83 1.3900 . ?
C82 H82 0.9500 . ?
C83 C84 1.3900 . ?
C83 H83 0.9500 . ?
C84 C85 1.3900 . ?
C84 H84 0.9500 . ?
C85 C86 1.3900 . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 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
C1 Rh S C71 146.18(17) . . . . ?
O2 Rh S C71 -34.31(15) . . . . ?
O1 Rh S C71 -40.50(19) . . . . ?
P2 Rh S C71 55.92(14) . . . . ?
P1 Rh S C71 -130.40(14) . . . . ?
C1 Rh O1 O2 -178.76(16) . . . . ?
P2 Rh O1 O2 -91.21(13) . . . . ?
P1 Rh O1 O2 99.67(13) . . . . ?
S Rh O1 O2 9.0(2) . . . . ?
C1 Rh O2 O1 3.4(4) . . . . ?
P2 Rh O2 O1 86.38(14) . . . . ?
P1 Rh O2 O1 -81.90(14) . . . . ?
S Rh O2 O1 -174.96(12) . . . . ?
C1 Rh P1 C11 165.93(16) . . . . ?
O2 Rh P1 C11 -32.12(15) . . . . ?
O1 Rh P1 C11 -73.03(15) . . . . ?
P2 Rh P1 C11 -136.9(2) . . . . ?
S Rh P1 C11 74.34(13) . . . . ?
C1 Rh P1 C21 41.89(17) . . . . ?
O2 Rh P1 C21 -156.16(15) . . . . ?
O1 Rh P1 C21 162.94(15) . . . . ?
P2 Rh P1 C21 99.1(2) . . . . ?
S Rh P1 C21 -49.70(14) . . . . ?
C1 Rh P1 C31 -73.44(16) . . . . ?
O2 Rh P1 C31 88.51(15) . . . . ?
O1 Rh P1 C31 47.61(15) . . . . ?
P2 Rh P1 C31 -16.2(2) . . . . ?
S Rh P1 C31 -165.03(13) . . . . ?
C1 Rh P2 C61 83.88(16) . . . . ?
O2 Rh P2 C61 -78.27(15) . . . . ?
O1 Rh P2 C61 -36.85(15) . . . . ?
P1 Rh P2 C61 27.2(2) . . . . ?
S Rh P2 C61 175.64(13) . . . . ?
C1 Rh P2 C51 -155.85(17) . . . . ?
O2 Rh P2 C51 41.99(16) . . . . ?
O1 Rh P2 C51 83.42(16) . . . . ?
P1 Rh P2 C51 147.5(2) . . . . ?
S Rh P2 C51 -64.09(15) . . . . ?
C1 Rh P2 C41 -29.77(15) . . . . ?
O2 Rh P2 C41 168.07(14) . . . . ?
O1 Rh P2 C41 -150.51(14) . . . . ?
P1 Rh P2 C41 -86.4(2) . . . . ?
S Rh P2 C41 61.98(12) . . . . ?
C7 C2 C3 C4 0.6(6) . . . . ?
N C2 C3 C4 179.2(3) . . . . ?
C7 C2 C3 C8 -177.9(3) . . . . ?
N C2 C3 C8 0.8(5) . . . . ?
C2 C3 C4 C5 -0.9(6) . . . . ?
C8 C3 C4 C5 177.6(4) . . . . ?
C3 C4 C5 C6 -0.1(6) . . . . ?
C4 C5 C6 C7 1.5(7) . . . . ?
C5 C6 C7 C2 -1.8(6) . . . . ?
C5 C6 C7 C9 178.1(4) . . . . ?
C3 C2 C7 C6 0.8(6) . . . . ?
N C2 C7 C6 -177.9(3) . . . . ?
C3 C2 C7 C9 -179.1(4) . . . . ?
N C2 C7 C9 2.2(5) . . . . ?
C21 P1 C11 C12 160.7(3) . . . . ?
C31 P1 C11 C12 -91.9(3) . . . . ?
Rh P1 C11 C12 32.2(3) . . . . ?
C21 P1 C11 C16 -21.5(3) . . . . ?
C31 P1 C11 C16 86.0(3) . . . . ?
Rh P1 C11 C16 -150.0(2) . . . . ?
C16 C11 C12 C13 -0.5(5) . . . . ?
P1 C11 C12 C13 177.5(3) . . . . ?
C11 C12 C13 C14 0.0(6) . . . . ?
C12 C13 C14 C15 0.5(6) . . . . ?
C13 C14 C15 C16 -0.6(6) . . . . ?
C14 C15 C16 C11 0.1(5) . . . . ?
C12 C11 C16 C15 0.4(5) . . . . ?
P1 C11 C16 C15 -177.4(3) . . . . ?
C11 P1 C21 C26 130.8(3) . . . . ?
C31 P1 C21 C26 22.7(4) . . . . ?
Rh P1 C21 C26 -97.3(3) . . . . ?
C11 P1 C21 C22 -52.7(3) . . . . ?
C31 P1 C21 C22 -160.9(3) . . . . ?
Rh P1 C21 C22 79.2(3) . . . . ?
C26 C21 C22 C23 -0.6(5) . . . . ?
P1 C21 C22 C23 -177.2(3) . . . . ?
C21 C22 C23 C24 -0.2(6) . . . . ?
C22 C23 C24 C25 1.6(6) . . . . ?
C23 C24 C25 C26 -2.0(6) . . . . ?
C22 C21 C26 C25 0.2(6) . . . . ?
P1 C21 C26 C25 176.7(3) . . . . ?
C24 C25 C26 C21 1.1(6) . . . . ?
C11 P1 C31 C36 132.8(3) . . . . ?
C21 P1 C31 C36 -118.8(3) . . . . ?
Rh P1 C31 C36 3.2(4) . . . . ?
C11 P1 C31 C32 -47.2(4) . . . . ?
C21 P1 C31 C32 61.2(3) . . . . ?
Rh P1 C31 C32 -176.9(3) . . . . ?
C36 C31 C32 C33 -0.7(6) . . . . ?
P1 C31 C32 C33 179.3(3) . . . . ?
C31 C32 C33 C34 0.3(7) . . . . ?
C32 C33 C34 C35 0.0(7) . . . . ?
C33 C34 C35 C36 0.2(7) . . . . ?
C32 C31 C36 C35 0.9(6) . . . . ?
P1 C31 C36 C35 -179.1(3) . . . . ?
C34 C35 C36 C31 -0.6(6) . . . . ?
C61 P2 C41 C46 30.9(3) . . . . ?
C51 P2 C41 C46 -80.0(3) . . . . ?
Rh P2 C41 C46 146.6(2) . . . . ?
C61 P2 C41 C42 -152.2(3) . . . . ?
C51 P2 C41 C42 96.9(3) . . . . ?
Rh P2 C41 C42 -36.5(3) . . . . ?
C46 C41 C42 C43 -0.1(5) . . . . ?
P2 C41 C42 C43 -177.1(3) . . . . ?
C41 C42 C43 C44 0.0(5) . . . . ?
C42 C43 C44 C45 0.0(5) . . . . ?
C43 C44 C45 C46 0.1(5) . . . . ?
C42 C41 C46 C45 0.2(5) . . . . ?
P2 C41 C46 C45 177.1(2) . . . . ?
C44 C45 C46 C41 -0.2(5) . . . . ?
C61 P2 C51 C56 71.1(4) . . . . ?
C41 P2 C51 C56 179.1(3) . . . . ?
Rh P2 C51 C56 -49.1(4) . . . . ?
C61 P2 C51 C52 -109.5(3) . . . . ?
C41 P2 C51 C52 -1.5(4) . . . . ?
Rh P2 C51 C52 130.3(3) . . . . ?
C56 C51 C52 C53 -0.2(6) . . . . ?
P2 C51 C52 C53 -179.6(3) . . . . ?
C51 C52 C53 C54 0.0(6) . . . . ?
C52 C53 C54 C55 0.5(7) . . . . ?
C53 C54 C55 C56 -0.7(7) . . . . ?
C52 C51 C56 C55 0.0(6) . . . . ?
P2 C51 C56 C55 179.4(3) . . . . ?
C54 C55 C56 C51 0.5(6) . . . . ?
C51 P2 C61 C62 -8.0(4) . . . . ?
C41 P2 C61 C62 -117.0(4) . . . . ?
Rh P2 C61 C62 120.2(3) . . . . ?
C51 P2 C61 C66 174.6(3) . . . . ?
C41 P2 C61 C66 65.5(3) . . . . ?
Rh P2 C61 C66 -57.3(3) . . . . ?
C66 C61 C62 C63 0.1(6) . . . . ?
P2 C61 C62 C63 -177.4(3) . . . . ?
C61 C62 C63 C64 -0.2(7) . . . . ?
C62 C63 C64 C65 0.4(7) . . . . ?
C63 C64 C65 C66 -0.3(6) . . . . ?
C64 C65 C66 C61 0.1(6) . . . . ?
C62 C61 C66 C65 0.0(6) . . . . ?
P2 C61 C66 C65 177.6(3) . . . . ?
Rh S C71 C72 68.7(3) . . . . ?
Rh S C71 C76 -114.7(3) . . . . ?
C76 C71 C72 F1 -177.4(3) . . . . ?
S C71 C72 F1 -0.5(5) . . . . ?
C76 C71 C72 C73 1.4(6) . . . . ?
S C71 C72 C73 178.2(3) . . . . ?
F1 C72 C73 F2 -2.1(6) . . . . ?
C71 C72 C73 F2 179.1(4) . . . . ?
F1 C72 C73 C74 179.0(4) . . . . ?
C71 C72 C73 C74 0.2(6) . . . . ?
F2 C73 C74 F3 -1.6(6) . . . . ?
C72 C73 C74 F3 177.3(4) . . . . ?
F2 C73 C74 C75 179.0(4) . . . . ?
C72 C73 C74 C75 -2.1(6) . . . . ?
F3 C74 C75 F4 0.8(7) . . . . ?
C73 C74 C75 F4 -179.9(4) . . . . ?
F3 C74 C75 C76 -177.2(4) . . . . ?
C73 C74 C75 C76 2.2(7) . . . . ?
F4 C75 C76 F5 1.1(6) . . . . ?
C74 C75 C76 F5 179.1(4) . . . . ?
F4 C75 C76 C71 -178.5(4) . . . . ?
C74 C75 C76 C71 -0.5(6) . . . . ?
C72 C71 C76 F5 179.2(3) . . . . ?
S C71 C76 F5 2.3(5) . . . . ?
C72 C71 C76 C75 -1.3(5) . . . . ?
S C71 C76 C75 -178.2(3) . . . . ?
C86 C81 C82 C83 0.0 . . . . ?
C87 C81 C82 C83 179.7(4) . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
C82 C83 C84 C85 0.0 . . . . ?
C83 C84 C85 C86 0.0 . . . . ?
C84 C85 C86 C81 0.0 . . . . ?
C82 C81 C86 C85 0.0 . . . . ?
C87 C81 C86 C85 -179.7(5) . . . . ?
