#------------------------------------------------------------------------------
#$Date: 2017-02-14 11:09:10 +0200 (Tue, 14 Feb 2017) $
#$Revision: 192064 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/23/4062313.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_4062313
loop_
_publ_author_name
'Doux Marjolaine'
'Mézailles, Nicolas'
'Ricard, Louis'
'Le Floch, Pascal'
_publ_section_title
;
 Planar Discrimination in an SPS-Based Rhodium(I) Complex
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              4624
_journal_page_last               4626
_journal_paper_doi               10.1021/om0305115
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C67 H61 O1.5 P4 Rh S4'
_chemical_formula_weight         1245.19
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 115.300(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.305(5)
_cell_length_b                   32.880(5)
_cell_length_c                   13.680(5)
_cell_measurement_temperature    150.0(10)
_cell_volume                     5817(3)
_diffrn_ambient_temperature      150.0(10)
_exptl_crystal_density_diffrn    1.422
_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_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C67 H61 O1.50 P4 Rh S4'
_cod_database_code               4062313
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh -0.501459(10) -0.139366(5) -0.750642(11) 0.01716(5) Uani 1 1 d . . .
S1 S -0.56322(4) -0.094945(17) -0.91498(4) 0.02049(11) Uani 1 1 d . A .
S2 S -0.40823(4) -0.083910(19) -0.63320(4) 0.02463(12) Uani 1 1 d . A .
P1 P -0.36035(4) -0.152594(17) -0.78191(4) 0.01758(11) Uani 1 1 d . A .
P2 P -0.50436(4) -0.124000(17) -1.00567(4) 0.01757(11) Uani 1 1 d . . .
P3 P -0.27070(4) -0.079337(18) -0.64164(4) 0.01874(11) Uani 1 1 d . . .
P4 P -0.65672(4) -0.123774(18) -0.73469(4) 0.01921(11) Uani 1 1 d . A .
C1 C -0.37989(15) -0.14265(6) -0.91861(16) 0.0183(4) Uani 1 1 d . A .
C2 C -0.29047(15) -0.14190(6) -0.93491(16) 0.0194(4) Uani 1 1 d . . .
C3 C -0.19016(15) -0.13818(7) -0.84805(16) 0.0218(4) Uani 1 1 d . A .
H3 H -0.1323 -0.1462 -0.8604 0.026 Uiso 1 1 calc R . .
C4 C -0.17217(14) -0.12346(7) -0.74573(16) 0.0196(4) Uani 1 1 d . . .
C5 C -0.25142(15) -0.12157(7) -0.71011(15) 0.0197(4) Uani 1 1 d . A .
C6 C -0.31015(17) -0.20407(7) -0.76010(18) 0.0264(5) Uani 1 1 d . . .
H6A H -0.2486 -0.2053 -0.7743 0.040 Uiso 1 1 calc R A .
H6B H -0.3630 -0.2226 -0.8091 0.040 Uiso 1 1 calc R . .
H6C H -0.2917 -0.2121 -0.6851 0.040 Uiso 1 1 calc R . .
S4 S -0.38838(5) -0.20229(2) -0.53367(5) 0.02908(15) Uani 0.8969(11) 1 d P A 1
S3 S -0.55117(5) -0.20927(2) -0.77232(5) 0.02447(14) Uani 0.8969(11) 1 d P A 1
C7 C -0.46719(18) -0.18881(8) -0.6561(2) 0.0216(5) Uani 0.8969(11) 1 d P A 1
S6 S -0.5762(4) -0.23551(17) -0.8236(4) 0.02908(15) Uani 0.1031(11) 1 d PD A 2
S5 S -0.4494(4) -0.19004(19) -0.6082(4) 0.02447(14) Uani 0.1031(11) 1 d PD A 2
C7A C -0.5197(15) -0.1984(2) -0.7399(5) 0.0216(5) Uani 0.1031(11) 1 d PD A 2
C8 C -0.58980(15) -0.16453(7) -1.08180(16) 0.0207(4) Uani 1 1 d . A .
C9 C -0.56327(16) -0.20494(7) -1.05749(16) 0.0221(4) Uani 1 1 d . . .
H9 H -0.4971 -0.2120 -1.0030 0.027 Uiso 1 1 calc R A .
C10 C -0.63367(17) -0.23521(7) -1.11300(17) 0.0259(4) Uani 1 1 d . A .
H10 H -0.6158 -0.2630 -1.0960 0.031 Uiso 1 1 calc R . .
C11 C -0.72965(17) -0.22507(8) -1.19285(17) 0.0287(5) Uani 1 1 d . . .
H11 H -0.7770 -0.2459 -1.2314 0.034 Uiso 1 1 calc R A .
C12 C -0.75722(17) -0.18470(8) -1.21699(18) 0.0282(5) Uani 1 1 d . A .
H12 H -0.8236 -0.1779 -1.2715 0.034 Uiso 1 1 calc R . .
C13 C -0.68811(16) -0.15425(7) -1.16172(17) 0.0261(4) Uani 1 1 d . . .
H13 H -0.7070 -0.1265 -1.1777 0.031 Uiso 1 1 calc R A .
C14 C -0.50021(15) -0.08857(7) -1.10448(16) 0.0199(4) Uani 1 1 d . A .
C15 C -0.51639(17) -0.10159(7) -1.20776(17) 0.0253(4) Uani 1 1 d . . .
H15 H -0.5292 -0.1295 -1.2269 0.030 Uiso 1 1 calc R A .
C16 C -0.51361(17) -0.07343(8) -1.28245(18) 0.0287(5) Uani 1 1 d . A .
H16 H -0.5237 -0.0822 -1.3524 0.034 Uiso 1 1 calc R . .
C17 C -0.49629(16) -0.03287(8) -1.25564(17) 0.0290(5) Uani 1 1 d . . .
H17 H -0.4955 -0.0138 -1.3075 0.035 Uiso 1 1 calc R A .
C18 C -0.47987(17) -0.01973(8) -1.15295(18) 0.0288(5) Uani 1 1 d . A .
H18 H -0.4675 0.0082 -1.1345 0.035 Uiso 1 1 calc R . .
C19 C -0.48160(15) -0.04732(7) -1.07819(17) 0.0228(4) Uani 1 1 d . . .
H19 H -0.4700 -0.0383 -1.0080 0.027 Uiso 1 1 calc R A .
C20 C -0.29419(15) -0.14405(7) -1.04594(16) 0.0208(4) Uani 1 1 d . A .
C21 C -0.33851(16) -0.17772(7) -1.11116(17) 0.0262(4) Uani 1 1 d . . .
H21 H -0.3692 -0.1986 -1.0866 0.031 Uiso 1 1 calc R A .
C22 C -0.33775(19) -0.18074(8) -1.21231(19) 0.0334(5) Uani 1 1 d . A .
H22 H -0.3669 -0.2040 -1.2561 0.040 Uiso 1 1 calc R . .
C23 C -0.29477(19) -0.15014(9) -1.24960(19) 0.0354(6) Uani 1 1 d . . .
H23 H -0.2959 -0.1521 -1.3194 0.042 Uiso 1 1 calc R A .
C24 C -0.25007(19) -0.11670(8) -1.18481(18) 0.0312(5) Uani 1 1 d . A .
H24 H -0.2201 -0.0958 -1.2100 0.037 Uiso 1 1 calc R . .
C25 C -0.24896(16) -0.11367(7) -1.08236(17) 0.0242(4) Uani 1 1 d . . .
H25 H -0.2174 -0.0909 -1.0376 0.029 Uiso 1 1 calc R A .
C26 C -0.06544(15) -0.10863(7) -0.67504(16) 0.0216(4) Uani 1 1 d . A .
C27 C -0.01738(16) -0.07928(8) -0.71047(17) 0.0283(5) Uani 1 1 d . . .
H27 H -0.0535 -0.0675 -0.7801 0.034 Uiso 1 1 calc R A .
C28 C 0.08289(17) -0.06688(8) -0.64519(18) 0.0324(5) Uani 1 1 d . A .
H28 H 0.1148 -0.0464 -0.6696 0.039 Uiso 1 1 calc R . .
C29 C 0.13607(17) -0.08437(8) -0.54461(19) 0.0329(5) Uani 1 1 d . . .
H29 H 0.2053 -0.0764 -0.5005 0.039 Uiso 1 1 calc R A .
C30 C 0.08928(17) -0.11318(8) -0.50814(19) 0.0310(5) Uani 1 1 d . A .
H30 H 0.1261 -0.1248 -0.4385 0.037 Uiso 1 1 calc R . .
C31 C -0.01144(16) -0.12543(8) -0.57216(18) 0.0266(5) Uani 1 1 d . . .
H31 H -0.0436 -0.1452 -0.5461 0.032 Uiso 1 1 calc R A .
C32 C -0.17014(15) -0.07530(8) -0.50453(16) 0.0243(4) Uani 1 1 d . A .
C33 C -0.09269(16) -0.04632(8) -0.47007(18) 0.0284(5) Uani 1 1 d . . .
H33 H -0.0926 -0.0256 -0.5183 0.034 Uiso 1 1 calc R A .
C34 C -0.01487(18) -0.04738(9) -0.36523(19) 0.0380(6) Uani 1 1 d . A .
H34 H 0.0369 -0.0269 -0.3413 0.046 Uiso 1 1 calc R . .
C35 C -0.01302(19) -0.07793(10) -0.29671(19) 0.0417(7) Uani 1 1 d . . .
H35 H 0.0409 -0.0788 -0.2255 0.050 Uiso 1 1 calc R A .
C36 C -0.0888(2) -0.10754(10) -0.32997(19) 0.0414(7) Uani 1 1 d . A .
H36 H -0.0864 -0.1288 -0.2820 0.050 Uiso 1 1 calc R . .
C37 C -0.16848(19) -0.10623(9) -0.43348(18) 0.0328(6) Uani 1 1 d . . .
H37 H -0.2216 -0.1262 -0.4560 0.039 Uiso 1 1 calc R A .
C38 C -0.26424(14) -0.03357(7) -0.71260(16) 0.0205(4) Uani 1 1 d . A .
C39 C -0.27167(16) -0.03661(7) -0.81798(16) 0.0240(4) Uani 1 1 d . . .
H39 H -0.2791 -0.0626 -0.8509 0.029 Uiso 1 1 calc R A .
C40 C -0.26823(16) -0.00221(7) -0.87450(17) 0.0262(5) Uani 1 1 d . A .
H40 H -0.2722 -0.0048 -0.9453 0.031 Uiso 1 1 calc R . .
C41 C -0.25905(16) 0.03599(7) -0.82886(18) 0.0270(5) Uani 1 1 d . . .
H41 H -0.2563 0.0596 -0.8678 0.032 Uiso 1 1 calc R A .
C42 C -0.25383(16) 0.03947(7) -0.72510(18) 0.0288(5) Uani 1 1 d . A .
H42 H -0.2476 0.0656 -0.6932 0.035 Uiso 1 1 calc R . .
C43 C -0.25766(16) 0.00527(7) -0.66840(17) 0.0251(4) Uani 1 1 d . . .
H43 H -0.2558 0.0081 -0.5985 0.030 Uiso 1 1 calc R A .
C44 C -0.67281(15) -0.07002(7) -0.70741(16) 0.0215(4) Uani 1 1 d . . .
C45 C -0.71552(18) -0.04270(8) -0.79332(19) 0.0304(5) Uani 1 1 d . A .
H45 H -0.7361 -0.0519 -0.8654 0.036 Uiso 1 1 calc R . .
C46 C -0.72794(19) -0.00216(8) -0.7733(2) 0.0349(5) Uani 1 1 d . . .
H46 H -0.7570 0.0163 -0.8320 0.042 Uiso 1 1 calc R A .
C47 C -0.6983(2) 0.01164(8) -0.6685(2) 0.0364(6) Uani 1 1 d . A .
H47 H -0.7088 0.0393 -0.6556 0.044 Uiso 1 1 calc R . .
C48 C -0.65391(18) -0.01481(8) -0.58346(19) 0.0316(5) Uani 1 1 d . . .
H48 H -0.6319 -0.0053 -0.5114 0.038 Uiso 1 1 calc R A .
C49 C -0.64098(17) -0.05548(7) -0.60237(18) 0.0279(5) Uani 1 1 d . A .
H49 H -0.6101 -0.0736 -0.5430 0.034 Uiso 1 1 calc R . .
C50 C -0.67575(16) -0.15089(7) -0.62732(17) 0.0230(4) Uani 1 1 d . . .
C51 C -0.59158(19) -0.15205(8) -0.52446(18) 0.0303(5) Uani 1 1 d . A .
H51 H -0.5281 -0.1394 -0.5131 0.036 Uiso 1 1 calc R . .
C52 C -0.6016(2) -0.17167(8) -0.4400(2) 0.0398(6) Uani 1 1 d . . .
H52 H -0.5451 -0.1720 -0.3703 0.048 Uiso 1 1 calc R A .
C53 C -0.6933(3) -0.19091(9) -0.4561(2) 0.0465(7) Uani 1 1 d . A .
H53 H -0.6996 -0.2045 -0.3979 0.056 Uiso 1 1 calc R . .
C54 C -0.7752(2) -0.19022(9) -0.5570(2) 0.0401(6) Uani 1 1 d . . .
H54 H -0.8381 -0.2034 -0.5682 0.048 Uiso 1 1 calc R A .
C55 C -0.76668(18) -0.17052(7) -0.6425(2) 0.0304(5) Uani 1 1 d . A .
H55 H -0.8235 -0.1705 -0.7119 0.036 Uiso 1 1 calc R . .
C56 C -0.77596(16) -0.13406(7) -0.85593(17) 0.0244(4) Uani 1 1 d . . .
C57 C -0.87019(17) -0.11906(8) -0.86295(19) 0.0315(5) Uani 1 1 d . A .
H57 H -0.8716 -0.1022 -0.8072 0.038 Uiso 1 1 calc R . .
C58 C -0.96183(18) -0.12891(10) -0.9516(2) 0.0386(6) Uani 1 1 d . . .
H58 H -1.0258 -0.1191 -0.9555 0.046 Uiso 1 1 calc R A .
C59 C -0.96057(19) -0.15279(10) -1.0339(2) 0.0417(7) Uani 1 1 d . A .
H59 H -1.0235 -0.1593 -1.0944 0.050 Uiso 1 1 calc R . .
C60 C -0.86852(19) -0.16720(10) -1.02846(19) 0.0414(7) Uani 1 1 d . . .
H60 H -0.8678 -0.1836 -1.0854 0.050 Uiso 1 1 calc R A .
C61 C -0.77530(17) -0.15791(8) -0.93915(17) 0.0312(5) Uani 1 1 d . A .
H61 H -0.7117 -0.1680 -0.9358 0.037 Uiso 1 1 calc R . .
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 C7A 1.973(6) . ?
Rh1 C7 2.003(3) . ?
Rh1 P1 2.2771(8) . ?
Rh1 P4 2.3786(9) . ?
Rh1 S3 2.3866(7) . ?
Rh1 S2 2.4193(7) . ?
Rh1 S5 2.426(7) . ?
Rh1 S1 2.5040(8) . ?
S1 P2 2.0135(8) . ?
S2 P3 2.0250(10) . ?
P1 C5 1.768(2) . ?
P1 C1 1.799(2) . ?
P1 C6 1.813(2) . ?
P2 C1 1.775(2) . ?
P2 C14 1.804(2) . ?
P2 C8 1.807(2) . ?
P3 C5 1.762(2) . ?
P3 C38 1.815(2) . ?
P3 C32 1.816(2) . ?
P4 C56 1.832(2) . ?
P4 C50 1.835(2) . ?
P4 C44 1.841(2) . ?
C1 C2 1.389(3) . ?
C2 C3 1.424(3) . ?
C2 C20 1.499(3) . ?
C3 C4 1.397(3) . ?
C4 C5 1.414(3) . ?
C4 C26 1.497(3) . ?
S4 C7 1.631(3) . ?
S3 C7 1.670(3) . ?
S6 C7A 1.631(2) . ?
S5 C7A 1.669(2) . ?
C8 C9 1.383(3) . ?
C8 C13 1.405(3) . ?
C9 C10 1.388(3) . ?
C10 C11 1.381(3) . ?
C11 C12 1.384(3) . ?
C12 C13 1.383(3) . ?
C14 C15 1.398(3) . ?
C14 C19 1.399(3) . ?
C15 C16 1.392(3) . ?
C16 C17 1.377(4) . ?
C17 C18 1.390(3) . ?
C18 C19 1.375(3) . ?
C20 C21 1.393(3) . ?
C20 C25 1.393(3) . ?
C21 C22 1.392(3) . ?
C22 C23 1.385(4) . ?
C23 C24 1.385(4) . ?
C24 C25 1.398(3) . ?
C26 C27 1.387(3) . ?
C26 C31 1.398(3) . ?
C27 C28 1.388(3) . ?
C28 C29 1.381(3) . ?
C29 C30 1.371(4) . ?
C30 C31 1.388(3) . ?
C32 C33 1.383(3) . ?
C32 C37 1.400(3) . ?
C33 C34 1.390(3) . ?
C34 C35 1.366(4) . ?
C35 C36 1.382(4) . ?
C36 C37 1.388(3) . ?
C38 C43 1.399(3) . ?
C38 C39 1.403(3) . ?
C39 C40 1.383(3) . ?
C40 C41 1.384(3) . ?
C41 C42 1.394(3) . ?
C42 C43 1.380(3) . ?
C44 C49 1.393(3) . ?
C44 C45 1.396(3) . ?
C45 C46 1.387(3) . ?
C46 C47 1.386(4) . ?
C47 C48 1.372(4) . ?
C48 C49 1.389(3) . ?
C50 C55 1.386(3) . ?
C50 C51 1.408(3) . ?
C51 C52 1.384(3) . ?
C52 C53 1.386(4) . ?
C53 C54 1.378(4) . ?
C54 C55 1.387(3) . ?
C56 C61 1.386(3) . ?
C56 C57 1.400(3) . ?
C57 C58 1.391(3) . ?
C58 C59 1.380(4) . ?
C59 C60 1.371(4) . ?
C60 C61 1.404(3) . ?
