#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/30/4063046.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_4063046
loop_
_publ_author_name
'Koshevoy, Igor O.'
'Tunik, Sergey P.'
'Poë, Anthony J.'
'Lough, Alan'
'Pursiainen, Jouni'
'Pirilä, Päivi'
_publ_section_title
;
A chiral bis(oxazoline) phosphine with a rigid backbone: ligand synthesis and
characterization of products obtained in highly diastereoselective reactions
with a rhodium(I) complex and a tetrahedral "RhRu₃" cluster
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2641
_journal_page_last               2650
_journal_paper_doi               10.1021/om0498450
_journal_volume                  23
_journal_year                    2004
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C53 H51 N4 O10 P Rh Ru3 S'
_chemical_formula_sum            'C53 H51 N4 O10 P Rh Ru3 S'
_chemical_formula_weight         1373.13
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 110.0017(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0819(4)
_cell_length_b                   37.6066(10)
_cell_length_c                   13.1271(3)
_cell_measurement_temperature    150(1)
_cell_volume                     6068.5(3)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.503
_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'
_cod_database_code               4063046
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
Rh1A Rh 0.52214(6) 0.90905(2) 1.06083(6) 0.03448(19) Uani 1 1 d . . .
Ru1A Ru 0.54520(6) 0.95807(2) 1.22250(5) 0.02740(17) Uani 1 1 d D . .
H1 H 0.421(3) 0.9726(10) 1.149(4) 0.036 Uiso 1 1 d D B .
H2 H 0.482(5) 0.9278(11) 1.274(2) 0.036 Uiso 1 1 d D . .
Ru2A Ru 0.34456(6) 0.94629(2) 1.04988(6) 0.03144(18) Uani 1 1 d D . .
Ru3A Ru 0.41410(6) 0.89297(2) 1.20310(6) 0.03248(18) Uani 1 1 d D . .
P1A P 0.53961(18) 0.98974(6) 1.36444(18) 0.0273(5) Uani 1 1 d . . .
O1A O 0.6296(6) 1.01171(18) 1.1021(6) 0.0492(18) Uani 1 1 d . . .
O2A O 0.6493(6) 0.86425(19) 1.2424(6) 0.055(2) Uani 1 1 d . . .
O3A O 0.3739(6) 1.00261(18) 0.8977(5) 0.054(2) Uani 1 1 d . . .
O4A O 0.2250(6) 0.89121(19) 0.8814(5) 0.0524(19) Uani 1 1 d . . .
O5A O 0.1332(6) 0.97725(19) 1.0594(6) 0.055(2) Uani 1 1 d . . .
O6A O 0.3119(7) 0.8310(2) 1.0602(7) 0.082(3) Uani 1 1 d . . .
O7A O 0.2071(6) 0.91832(19) 1.2379(6) 0.057(2) Uani 1 1 d . . .
O8A O 0.4911(6) 0.8486(2) 1.4100(6) 0.061(2) Uani 1 1 d . . .
O9A O 0.8109(5) 0.91141(18) 1.4788(5) 0.0453(17) Uani 1 1 d . A .
O10A O 0.4564(5) 1.05047(17) 1.2059(5) 0.0405(16) Uani 1 1 d . . .
N1A N 0.6997(6) 0.93932(19) 1.3290(6) 0.0327(18) Uani 1 1 d . . .
N2A N 0.5672(6) 0.96006(19) 1.4737(5) 0.0311(17) Uani 1 1 d . A .
N3A N 0.4146(6) 1.00514(18) 1.3685(6) 0.0287(16) Uani 1 1 d . A .
C1A C 0.6007(7) 0.9911(3) 1.1506(7) 0.034(2) Uani 1 1 d . . .
C2A C 0.5768(8) 0.8817(3) 1.1899(9) 0.047(3) Uani 1 1 d . . .
C3A C 0.3614(8) 0.9809(3) 0.9546(7) 0.034(2) Uani 1 1 d . . .
C4A C 0.2689(8) 0.9114(3) 0.9438(8) 0.039(2) Uani 1 1 d . . .
C5A C 0.2139(7) 0.9664(2) 1.0576(7) 0.034(2) Uani 1 1 d . . .
C6A C 0.3465(9) 0.8543(3) 1.1183(10) 0.056(3) Uani 1 1 d . . .
C7A C 0.2859(8) 0.9104(2) 1.2193(7) 0.038(2) Uani 1 1 d . . .
C8A C 0.4640(8) 0.8655(3) 1.3315(9) 0.046(3) Uani 1 1 d . . .
C9A C 0.4855(10) 0.9154(3) 0.8801(8) 0.062(4) Uani 1 1 d . . .
H9AA H 0.4161 0.9245 0.8265 0.074 Uiso 1 1 calc R . .
C10A C 0.5131(10) 0.8792(3) 0.9049(8) 0.058(3) Uani 1 1 d . . .
H10C H 0.4677 0.8578 0.8731 0.069 Uiso 1 1 calc R . .
C11A C 0.6199(10) 0.8795(4) 0.9790(9) 0.065(4) Uani 1 1 d . . .
H11C H 0.6653 0.8580 1.0085 0.078 Uiso 1 1 calc R . .
C12A C 0.6562(10) 0.9147(5) 0.9962(10) 0.073(4) Uani 1 1 d . . .
H12C H 0.7320 0.9224 1.0386 0.088 Uiso 1 1 calc R . .
C13A C 0.5753(13) 0.9361(3) 0.9395(9) 0.062(3) Uani 1 1 d . . .
H13C H 0.5812 0.9624 0.9328 0.074 Uiso 1 1 calc R . .
S1A S 0.6783(6) 1.05494(19) 1.3548(5) 0.0482(18) Uani 0.626(10) 1 d PD A 1
C14A C 0.6345(7) 1.0245(2) 1.4287(6) 0.040(2) Uani 1 1 d D A 1
C15A C 0.680(2) 1.0294(7) 1.5358(10) 0.034(6) Uiso 0.626(10) 1 d PD A 1
H15A H 0.6650 1.0149 1.5881 0.041 Uiso 0.626(10) 1 calc PR A 1
C16A C 0.7564(17) 1.0595(5) 1.5644(13) 0.043(5) Uiso 0.626(10) 1 d PD A 1
H16B H 0.7991 1.0664 1.6360 0.051 Uiso 0.626(10) 1 calc PR A 1
C17A C 0.7558(13) 1.0757(4) 1.4727(8) 0.037(4) Uiso 0.626(10) 1 d PD A 1
H17A H 0.7951 1.0970 1.4731 0.045 Uiso 0.626(10) 1 calc PR A 1
S1* S 0.6947(11) 1.0303(4) 1.5663(7) 0.058(3) Uani 0.374(10) 1 d PD A 2
C14* C 0.6345(7) 1.0245(2) 1.4287(6) 0.040(2) Uani 0.00 1 d PD A 2
C15* C 0.673(3) 1.0486(9) 1.375(2) 0.024(10) Uiso 0.374(10) 1 d PD A 2
H15C H 0.6434 1.0513 1.2981 0.028 Uiso 0.374(10) 1 calc PR A 2
C16* C 0.764(3) 1.0703(9) 1.443(2) 0.062(11) Uiso 0.374(10) 1 d PD A 2
H16C H 0.8109 1.0847 1.4196 0.075 Uiso 0.374(10) 1 calc PR A 2
C17* C 0.768(3) 1.0658(7) 1.546(3) 0.055(10) Uiso 0.374(10) 1 d PD A 2
H17D H 0.8083 1.0812 1.6032 0.066 Uiso 0.374(10) 1 calc PR A 2
C18A C 0.7157(7) 0.9298(2) 1.4275(8) 0.036(2) Uani 1 1 d . A .
C19A C 0.7982(7) 0.9306(3) 1.3000(8) 0.041(2) Uani 1 1 d . A .
H19B H 0.7761 0.9178 1.2289 0.049 Uiso 1 1 calc R . .
C20A C 0.8596(8) 0.9053(3) 1.3918(8) 0.051(3) Uani 1 1 d . . .
H20C H 0.8494 0.8803 1.3667 0.061 Uiso 1 1 calc R A .
H20D H 0.9384 0.9108 1.4188 0.061 Uiso 1 1 calc R . .
C21A C 0.8630(9) 0.9632(3) 1.2958(10) 0.064(3) Uani 1 1 d . . .
H21B H 0.8134 0.9794 1.2403 0.076 Uiso 1 1 calc R A .
C22A C 0.9564(9) 0.9527(4) 1.2541(10) 0.079(4) Uani 1 1 d . A .
H22D H 0.9263 0.9398 1.1855 0.118 Uiso 1 1 calc R . .
H22E H 1.0086 0.9375 1.3078 0.118 Uiso 1 1 calc R . .
H22F H 0.9933 0.9743 1.2427 0.118 Uiso 1 1 calc R . .
C23A C 0.9073(10) 0.9843(3) 1.3995(10) 0.071(4) Uani 1 1 d . A .
H23D H 0.8474 0.9911 1.4245 0.106 Uiso 1 1 calc R . .
H23E H 0.9433 1.0058 1.3863 0.106 Uiso 1 1 calc R . .
H23F H 0.9599 0.9698 1.4551 0.106 Uiso 1 1 calc R . .
C24A C 0.6510(7) 0.9349(2) 1.4948(7) 0.033(2) Uani 1 1 d . . .
C25A C 0.6499(9) 0.9148(3) 1.5804(8) 0.048(3) Uani 1 1 d . A .
H25B H 0.6971 0.8955 1.6116 0.057 Uiso 1 1 calc R . .
C26A C 0.5691(9) 0.9273(3) 1.6132(7) 0.049(3) Uani 1 1 d . . .
H26B H 0.5522 0.9183 1.6732 0.059 Uiso 1 1 calc R A .
C27A C 0.5164(8) 0.9541(3) 1.5500(7) 0.038(2) Uani 1 1 d . A .
C28A C 0.4219(7) 0.9781(2) 1.5488(7) 0.031(2) Uani 1 1 d . . .
C29A C 0.3621(8) 0.9914(2) 1.4373(7) 0.031(2) Uani 1 1 d . A .
C30A C 0.2556(7) 0.9978(2) 1.3932(7) 0.035(2) Uani 1 1 d . . .
H30B H 0.2013 0.9910 1.4224 0.043 Uiso 1 1 calc R A .
C31A C 0.2376(8) 1.0172(2) 1.2914(7) 0.034(2) Uani 1 1 d . A .
H31A H 0.1695 1.0254 1.2437 0.040 Uiso 1 1 calc R . .
C32A C 0.3342(7) 1.0212(2) 1.2768(7) 0.0273(19) Uani 1 1 d . . .
C33A C 0.3511(7) 1.0409(2) 1.1910(7) 0.0257(19) Uani 1 1 d . A .
N4A N 0.2761(7) 1.0506(2) 1.1080(7) 0.045(2) Uani 1 1 d D A 1
C34A C 0.4497(8) 1.0728(3) 1.1170(8) 0.048(3) Uani 1 1 d D A 1
H34C H 0.4939 1.0631 1.0754 0.057 Uiso 0.50 1 calc PR A 1
H34D H 0.4761 1.0970 1.1423 0.057 Uiso 0.50 1 calc PR A 1
C35A C 0.3260(10) 1.0736(5) 1.0452(15) 0.030(18) Uiso 0.50 1 d PD A 1
H35B H 0.3146 1.0632 0.9721 0.036 Uiso 0.50 1 calc PR A 1
C36A C 0.2872(14) 1.1125(5) 1.0352(18) 0.039(6) Uiso 0.50 1 d PD A 1
H36B H 0.3188 1.1236 1.1086 0.047 Uiso 0.50 1 calc PR A 1
C37A C 0.3308(15) 1.1334(5) 0.9582(14) 0.029(4) Uiso 0.50 1 d PD A 1
H37D H 0.4100 1.1307 0.9817 0.043 Uiso 0.50 1 calc PR A 1
H37E H 0.3123 1.1586 0.9594 0.043 Uiso 0.50 1 calc PR A 1
H37F H 0.2980 1.1241 0.8844 0.043 Uiso 0.50 1 calc PR A 1
C38A C 0.1629(16) 1.1146(9) 1.003(3) 0.116(11) Uiso 0.50 1 d PD A 1
H38D H 0.1393 1.1005 1.0535 0.174 Uiso 0.50 1 calc PR A 1
H38E H 0.1291 1.1052 0.9292 0.174 Uiso 0.50 1 calc PR A 1
H38F H 0.1409 1.1394 1.0047 0.174 Uiso 0.50 1 calc PR A 1
N4* N 0.2761(7) 1.0506(2) 1.1080(7) 0.045(2) Uani 0.00 1 d PD A 2
C34* C 0.4497(8) 1.0728(3) 1.1170(8) 0.048(3) Uani 0.00 1 d PD A 2
H34E H 0.4976 1.0640 1.0781 0.057 Uiso 0.50 1 calc PR A 2
H34F H 0.4712 1.0975 1.1417 0.057 Uiso 0.50 1 calc PR A 2
C35* C 0.3281(11) 1.0713(6) 1.0424(17) 0.05(2) Uiso 0.50 1 d PD A 2
H35C H 0.3246 1.0562 0.9786 0.061 Uiso 0.50 1 calc PR A 2
C36* C 0.2673(15) 1.1061(4) 0.9975(14) 0.028(5) Uiso 0.50 1 d PD A 2
H36C H 0.1912 1.0997 0.9516 0.034 Uiso 0.50 1 calc PR A 2
C37* C 0.3225(18) 1.1230(6) 0.9233(17) 0.049(6) Uiso 0.50 1 d PD A 2
H37G H 0.3224 1.1060 0.8666 0.074 Uiso 0.50 1 calc PR A 2
H37H H 0.3976 1.1293 0.9661 0.074 Uiso 0.50 1 calc PR A 2
H37I H 0.2827 1.1445 0.8898 0.074 Uiso 0.50 1 calc PR A 2
C38* C 0.2610(16) 1.1292(5) 1.0915(14) 0.041(5) Uiso 0.50 1 d PD A 2
H38G H 0.2236 1.1161 1.1329 0.061 Uiso 0.50 1 calc PR A 2
H38H H 0.2206 1.1511 1.0625 0.061 Uiso 0.50 1 calc PR A 2
H38I H 0.3347 1.1353 1.1390 0.061 Uiso 0.50 1 calc PR A 2
C39A C 0.4685(8) 1.0103(3) 1.6264(7) 0.040(2) Uani 1 1 d . A .
C40A C 0.4361(8) 1.0446(3) 1.5969(8) 0.042(2) Uani 1 1 d . . .
H40B H 0.3851 1.0499 1.5273 0.050 Uiso 1 1 calc R A .
C41A C 0.4811(10) 1.0716(3) 1.6736(10) 0.065(3) Uani 1 1 d . A .
H41B H 0.4604 1.0955 1.6536 0.078 Uiso 1 1 calc R . .
C42A C 0.5519(10) 1.0652(3) 1.7737(9) 0.061(3) Uani 1 1 d . . .
H42B H 0.5799 1.0843 1.8227 0.073 Uiso 1 1 calc R A .
C43A C 0.5815(10) 1.0328(3) 1.8029(8) 0.062(3) Uani 1 1 d . A .
H43B H 0.6295 1.0279 1.8743 0.074 Uiso 1 1 calc R . .
C44A C 0.5433(9) 1.0056(3) 1.7306(8) 0.055(3) Uani 1 1 d . . .
H44B H 0.5692 0.9823 1.7526 0.066 Uiso 1 1 calc R A .
C45A C 0.3413(7) 0.9568(2) 1.5840(7) 0.036(2) Uani 1 1 d . A .
C46A C 0.3072(8) 0.9245(3) 1.5383(8) 0.045(3) Uani 1 1 d . . .
H46B H 0.3389 0.9148 1.4893 0.053 Uiso 1 1 calc R A .
C47A C 0.2254(8) 0.9051(3) 1.5622(8) 0.047(3) Uani 1 1 d . A .
H47B H 0.2056 0.8819 1.5332 0.057 Uiso 1 1 calc R . .
C48A C 0.1749(8) 0.9202(3) 1.6281(8) 0.045(3) Uani 1 1 d . . .
H48B H 0.1165 0.9083 1.6409 0.054 Uiso 1 1 calc R A .
C49A C 0.2086(7) 0.9515(2) 1.6734(7) 0.035(2) Uani 1 1 d . A .
H49B H 0.1765 0.9614 1.7218 0.042 Uiso 1 1 calc R . .
C50A C 0.2911(8) 0.9703(2) 1.6508(7) 0.038(2) Uani 1 1 d . . .
H50B H 0.3124 0.9930 1.6829 0.046 Uiso 1 1 calc R A .
Rh1B Rh -0.11362(6) 0.78334(2) 0.44424(6) 0.0377(2) Uani 1 1 d . B .
Ru1B Ru 0.06353(5) 0.73966(2) 0.49549(6) 0.02672(17) Uani 1 1 d D . .
H3 H -0.004(4) 0.7152(9) 0.387(3) 0.035 Uiso 1 1 d D . .
H4 H 0.099(2) 0.7629(15) 0.404(4) 0.035 Uiso 1 1 d D B .
Ru2B Ru -0.11563(6) 0.73340(2) 0.29822(6) 0.0368(2) Uani 1 1 d D B .
Ru3B Ru 0.01704(6) 0.79213(2) 0.31766(6) 0.03326(19) Uani 1 1 d D B .
S1B S 0.2291(2) 0.65791(8) 0.7069(2) 0.0501(7) Uani 1 1 d . B .
P1B P 0.21179(18) 0.70765(6) 0.51387(18) 0.0260(5) Uani 1 1 d . B .
O1B O -0.0315(5) 0.69562(17) 0.6317(5) 0.0422(16) Uani 1 1 d . . .
O2B O 0.0447(6) 0.84119(18) 0.5199(6) 0.0483(18) Uani 1 1 d . . .
O3B O -0.2415(6) 0.6780(2) 0.3732(7) 0.061(2) Uani 1 1 d . B .
O4B O -0.3059(6) 0.7752(2) 0.1459(7) 0.076(3) Uani 1 1 d . B .
O5B O -0.0863(6) 0.6866(2) 0.1212(6) 0.066(2) Uani 1 1 d . B .
O6B O -0.1478(6) 0.8431(2) 0.1654(6) 0.073(2) Uani 1 1 d . B .
O7B O 0.0669(7) 0.7518(2) 0.1395(7) 0.068(2) Uani 1 1 d . B .
O8B O 0.2108(6) 0.8412(2) 0.3541(6) 0.059(2) Uani 1 1 d . B .
O9B O 0.3089(5) 0.80786(16) 0.6979(5) 0.0400(16) Uani 1 1 d . B .
O10B O 0.0646(5) 0.64340(15) 0.4907(5) 0.0342(15) Uani 1 1 d . B .
N1B N 0.1667(6) 0.77201(19) 0.6214(5) 0.0307(17) Uani 1 1 d . B .
N2B N 0.3116(5) 0.73725(19) 0.5092(5) 0.0271(15) Uani 1 1 d . . .
N3B N 0.2170(5) 0.67981(17) 0.4122(6) 0.0294(17) Uani 1 1 d . . .
N4B N -0.0356(6) 0.6251(2) 0.3213(6) 0.042(2) Uani 1 1 d . B .
C1B C 0.0066(7) 0.7141(2) 0.5794(7) 0.029(2) Uani 1 1 d . B .
C2B C 0.0006(8) 0.8166(3) 0.4672(8) 0.039(2) Uani 1 1 d . B .
C3B C -0.1970(8) 0.6986(3) 0.3424(9) 0.051(3) Uani 1 1 d . . .
C4B C -0.2345(9) 0.7593(3) 0.2042(9) 0.054(3) Uani 1 1 d . . .
C5B C -0.0998(8) 0.7038(3) 0.1890(9) 0.046(3) Uani 1 1 d . . .
C6B C -0.0863(8) 0.8236(3) 0.2225(9) 0.049(3) Uani 1 1 d . . .
C7B C 0.0424(8) 0.7656(3) 0.2046(9) 0.046(3) Uani 1 1 d . . .
C8B C 0.1376(8) 0.8235(3) 0.3389(8) 0.040(2) Uani 1 1 d . . .
C9B C -0.2905(13) 0.7634(4) 0.4172(12) 0.039(6) Uiso 0.49(3) 1 d PG B 1
H9BA H -0.3297 0.7442 0.3660 0.046 Uiso 0.49(3) 1 calc PR B 1
C10B C -0.2969(13) 0.8004(4) 0.3946(13) 0.032(6) Uiso 0.49(3) 1 d PG B 1
H10A H -0.3412 0.8118 0.3246 0.039 Uiso 0.49(3) 1 calc PR B 1
C11B C -0.2302(16) 0.8184(3) 0.4891(18) 0.033(6) Uiso 0.49(3) 1 d PG B 1
H11A H -0.2240 0.8447 0.4993 0.040 Uiso 0.49(3) 1 calc PR B 1
C12B C -0.1825(16) 0.7924(5) 0.5701(12) 0.062(7) Uiso 0.49(3) 1 d PG B 1
H12A H -0.1404 0.7975 0.6480 0.075 Uiso 0.49(3) 1 calc PR B 1
C13B C -0.2198(17) 0.7585(4) 0.5256(14) 0.038(14) Uiso 0.49(3) 1 d PG B 1
H13A H -0.2055 0.7354 0.5662 0.046 Uiso 0.49(3) 1 calc PR B 1
C9* C -0.2891(16) 0.7761(5) 0.4218(12) 0.077(9) Uiso 0.51(3) 1 d PG B 2
H9*A H -0.3453 0.7654 0.3570 0.092 Uiso 0.51(3) 1 calc PR B 2
C10* C -0.2687(13) 0.8130(5) 0.4416(15) 0.033(6) Uiso 0.51(3) 1 d PG B 2
H10B H -0.3052 0.8328 0.3912 0.040 Uiso 0.51(3) 1 calc PR B 2
C11* C -0.1890(14) 0.8170(3) 0.5462(16) 0.029(5) Uiso 0.51(3) 1 d PG B 2
H11B H -0.1599 0.8400 0.5827 0.035 Uiso 0.51(3) 1 calc PR B 2
C12* C -0.1601(14) 0.7825(4) 0.5911(11) 0.042(6) Uiso 0.51(3) 1 d PG B 2
H12B H -0.1105 0.7772 0.6664 0.051 Uiso 0.51(3) 1 calc PR B 2
C13* C -0.2219(18) 0.7573(3) 0.5143(16) 0.050(16) Uiso 0.51(3) 1 d PG B 2
H13B H -0.2250 0.7312 0.5270 0.061 Uiso 0.51(3) 1 calc PR B 2
C14B C 0.2889(7) 0.6851(2) 0.6363(7) 0.031(2) Uani 1 1 d . . .
C15B C 0.3956(7) 0.6900(2) 0.6959(7) 0.037(2) Uani 1 1 d . B .
H15B H 0.4437 0.7038 0.6719 0.045 Uiso 1 1 calc R . .
C16B C 0.4287(8) 0.6721(3) 0.7995(8) 0.045(3) Uani 1 1 d . . .
H16A H 0.4996 0.6734 0.8522 0.054 Uiso 1 1 calc R B .
C17B C 0.3480(9) 0.6537(3) 0.8116(8) 0.052(3) Uani 1 1 d . B .
H17B H 0.3558 0.6394 0.8734 0.062 Uiso 1 1 calc R . .
C18B C 0.2651(7) 0.7825(2) 0.6253(7) 0.036(2) Uani 1 1 d . . .
C19B C 0.1432(7) 0.7894(2) 0.7106(7) 0.037(2) Uani 1 1 d . . .
H19A H 0.0692 0.8004 0.6818 0.044 Uiso 1 1 calc R B .
C20B C 0.2297(8) 0.8196(2) 0.7438(8) 0.043(3) Uani 1 1 d . B .
H20A H 0.1978 0.8427 0.7129 0.052 Uiso 1 1 calc R . .
H20B H 0.2620 0.8218 0.8236 0.052 Uiso 1 1 calc R . .
C21B C 0.1472(8) 0.7643(3) 0.8022(8) 0.044(3) Uani 1 1 d . B .
H21A H 0.0977 0.7440 0.7688 0.053 Uiso 1 1 calc R . .
C22B C 0.1039(10) 0.7811(4) 0.8815(8) 0.074(4) Uani 1 1 d . . .
H22A H 0.0311 0.7907 0.8432 0.110 Uiso 1 1 calc R B .
H22B H 0.1523 0.8005 0.9191 0.110 Uiso 1 1 calc R . .
H22C H 0.0996 0.7634 0.9345 0.110 Uiso 1 1 calc R . .
C23B C 0.2589(9) 0.7485(3) 0.8592(8) 0.055(3) Uani 1 1 d . . .
H23A H 0.2556 0.7323 0.9166 0.082 Uiso 1 1 calc R B .
H23B H 0.3109 0.7676 0.8912 0.082 Uiso 1 1 calc R . .
H23C H 0.2825 0.7353 0.8068 0.082 Uiso 1 1 calc R . .
C24B C 0.3282(7) 0.7691(2) 0.5644(7) 0.032(2) Uani 1 1 d . B .
C25B C 0.4167(7) 0.7858(2) 0.5489(7) 0.038(2) Uani 1 1 d . . .
H25A H 0.4448 0.8086 0.5751 0.045 Uiso 1 1 calc R B .
C26B C 0.4561(7) 0.7632(2) 0.4884(7) 0.036(2) Uani 1 1 d . B .
H26A H 0.5177 0.7675 0.4675 0.043 Uiso 1 1 calc R . .
C27B C 0.3929(6) 0.7337(2) 0.4637(7) 0.031(2) Uani 1 1 d . B .
C28B C 0.4012(7) 0.7005(2) 0.4015(7) 0.031(2) Uani 1 1 d . . .
C29B C 0.2877(7) 0.6831(2) 0.3524(7) 0.030(2) Uani 1 1 d . B .
C30B C 0.2469(8) 0.6655(3) 0.2562(8) 0.047(3) Uani 1 1 d . . .
H30A H 0.2781 0.6646 0.2007 0.056 Uiso 1 1 calc R B .
C31B C 0.1521(8) 0.6491(3) 0.2546(8) 0.042(2) Uani 1 1 d . B .
H31A H 0.1079 0.6343 0.1980 0.051 Uiso 1 1 calc R . .
C32B C 0.1313(7) 0.6574(2) 0.3470(7) 0.031(2) Uani 1 1 d . B .
C33B C 0.0467(8) 0.6419(2) 0.3820(7) 0.031(2) Uani 1 1 d . . .
C34B C -0.0224(8) 0.6224(3) 0.5054(8) 0.046(3) Uani 1 1 d . . .
H34A H -0.0697 0.6373 0.5329 0.055 Uiso 1 1 calc R B .
H34B H 0.0073 0.6026 0.5569 0.055 Uiso 1 1 calc R . .
C35B C -0.0867(8) 0.6079(2) 0.3898(8) 0.044(3) Uani 1 1 d . B .
H35A H -0.1645 0.6154 0.3680 0.053 Uiso 1 1 calc R . .
C36B C -0.0805(9) 0.5670(3) 0.3833(8) 0.047(3) Uani 1 1 d . . .
H36A H -0.0023 0.5597 0.4064 0.056 Uiso 1 1 calc R B .
C37B C -0.1319(11) 0.5495(3) 0.4571(10) 0.079(4) Uani 1 1 d . B .
H37A H -0.0946 0.5574 0.5318 0.119 Uiso 1 1 calc R . .
H37B H -0.1256 0.5236 0.4529 0.119 Uiso 1 1 calc R . .
H37C H -0.2089 0.5562 0.4345 0.119 Uiso 1 1 calc R . .
C38B C -0.1375(11) 0.5544(3) 0.2688(9) 0.083(5) Uani 1 1 d . B .
H38A H -0.1329 0.5284 0.2662 0.124 Uiso 1 1 calc R . .
H38B H -0.1025 0.5649 0.2208 0.124 Uiso 1 1 calc R . .
H38C H -0.2140 0.5616 0.2450 0.124 Uiso 1 1 calc R . .
C39B C 0.4806(7) 0.6739(2) 0.4793(7) 0.031(2) Uani 1 1 d . B .
C40B C 0.4498(8) 0.6401(2) 0.4967(8) 0.042(2) Uani 1 1 d . . .
H40A H 0.3770 0.6326 0.4605 0.051 Uiso 1 1 calc R B .
C41B C 0.5228(9) 0.6168(3) 0.5659(9) 0.056(3) Uani 1 1 d . B .
H41A H 0.4999 0.5936 0.5766 0.067 Uiso 1 1 calc R . .
C42B C 0.6288(9) 0.6272(3) 0.6194(9) 0.057(3) Uani 1 1 d . . .
H42A H 0.6799 0.6113 0.6665 0.068 Uiso 1 1 calc R B .
C43B C 0.6573(9) 0.6604(3) 0.6030(8) 0.053(3) Uani 1 1 d . B .
H43A H 0.7301 0.6680 0.6386 0.064 Uiso 1 1 calc R . .
C44B C 0.5832(7) 0.6839(3) 0.5353(8) 0.044(3) Uani 1 1 d . . .
H44A H 0.6054 0.7076 0.5283 0.052 Uiso 1 1 calc R B .
C45B C 0.4360(7) 0.7101(2) 0.3033(7) 0.032(2) Uani 1 1 d . B .
C46B C 0.3952(8) 0.7401(3) 0.2396(7) 0.043(2) Uani 1 1 d . . .
H46A H 0.3492 0.7560 0.2601 0.052 Uiso 1 1 calc R B .
C47B C 0.4197(9) 0.7469(3) 0.1499(9) 0.055(3) Uani 1 1 d . B .
H47A H 0.3925 0.7679 0.1095 0.066 Uiso 1 1 calc R . .
C48B C 0.4816(9) 0.7246(4) 0.1167(9) 0.063(3) Uani 1 1 d . . .
H48A H 0.4948 0.7293 0.0512 0.075 Uiso 1 1 calc R B .
C49B C 0.5271(8) 0.6943(3) 0.1784(8) 0.050(3) Uani 1 1 d . B .
H49A H 0.5736 0.6788 0.1570 0.060 Uiso 1 1 calc R . .
C50B C 0.5025(8) 0.6875(3) 0.2715(8) 0.045(3) Uani 1 1 d . . .
H50A H 0.5318 0.6670 0.3137 0.055 Uiso 1 1 calc R B .
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
Rh1A C2A 1.899(11) . ?
Rh1A C13A 2.193(11) . ?
Rh1A C12A 2.203(11) . ?
Rh1A C11A 2.228(10) . ?
Rh1A C9A 2.267(10) . ?
Rh1A C10A 2.302(10) . ?
Rh1A Ru2A 2.6740(10) . ?
Rh1A Ru1A 2.7487(10) . ?
Rh1A Ru3A 2.7671(11) . ?
Ru1A H1 1.671(10) . ?
Ru1A H2 1.676(10) . ?
Ru1A C1A 1.852(10) . ?
Ru1A N1A 2.145(7) . ?
Ru1A P1A 2.234(2) . ?
Ru1A Ru2A 2.8551(10) . ?
Ru1A Ru3A 2.9498(10) . ?
Ru2A C3A 1.870(10) . ?
Ru2A C5A 1.904(9) . ?
Ru2A C4A 1.923(11) . ?
Ru2A Ru3A 2.7643(10) . ?
Ru3A H2 1.673(10) . ?
Ru3A C6A 1.860(11) . ?
Ru3A C7A 1.878(10) . ?
Ru3A C8A 1.893(11) . ?
Ru3A C2A 2.234(10) . ?
P1A N3A 1.753(7) . ?
P1A N2A 1.755(7) . ?
P1A C14A 1.800(8) . ?
O1A C1A 1.147(10) . ?
O2A C2A 1.167(11) . ?
O3A C3A 1.155(11) . ?
O4A C4A 1.120(11) . ?
O5A C5A 1.139(10) . ?
O6A C6A 1.148(12) . ?
O7A C7A 1.178(11) . ?
O8A C8A 1.158(11) . ?
O9A C18A 1.381(10) . ?
O9A C20A 1.504(11) . ?
O10A C33A 1.371(10) . ?
O10A C34A 1.417(11) . ?
N1A C18A 1.288(11) . ?
N1A C19A 1.499(11) . ?
N2A C27A 1.396(11) . ?
N2A C24A 1.403(11) . ?
N3A C29A 1.407(11) . ?
N3A C32A 1.433(10) . ?
C9A C13A 1.402(17) . ?
C9A C10A 1.418(15) . ?
C10A C11A 1.403(15) . ?
C11A C12A 1.397(18) . ?
C12A C13A 1.335(17) . ?
S1A C14A 1.721(5) . ?
S1A C17A 1.721(5) . ?
C14A C15A 1.340(10) . ?
C15A C16A 1.469(5) . ?
C16A C17A 1.347(10) . ?
S1* C17* 1.718(5) . ?
C15* C16* 1.470(5) . ?
C16* C17* 1.340(10) . ?
C18A C24A 1.430(13) . ?
C19A C21A 1.503(15) . ?
C19A C20A 1.530(13) . ?
C21A C23A 1.511(16) . ?
C21A C22A 1.551(15) . ?
C24A C25A 1.358(12) . ?
C25A C26A 1.356(14) . ?
C26A C27A 1.334(12) . ?
C27A C28A 1.529(12) . ?
C28A C29A 1.490(11) . ?
C28A C45A 1.518(12) . ?
C28A C39A 1.564(13) . ?
C29A C30A 1.334(12) . ?
C30A C31A 1.470(12) . ?
C31A C32A 1.349(12) . ?
C32A C33A 1.427(12) . ?
C33A N4A 1.246(10) . ?
N4A C35A 1.490(15) . ?
C34A C35A 1.569(16) . ?
C35A C36A 1.539(16) . ?
C36A C38A 1.535(11) . ?
C36A C37A 1.535(11) . ?
C35* C36* 1.539(16) . ?
C36* C37* 1.535(11) . ?
C36* C38* 1.535(11) . ?
C39A C40A 1.372(13) . ?
C39A C44A 1.394(13) . ?
C40A C41A 1.410(14) . ?
C41A C42A 1.345(16) . ?
C42A C43A 1.297(15) . ?
C43A C44A 1.367(14) . ?
C45A C50A 1.360(12) . ?
C45A C46A 1.361(13) . ?
C46A C47A 1.417(13) . ?
C47A C48A 1.377(14) . ?
C48A C49A 1.325(12) . ?
C49A C50A 1.403(12) . ?
Rh1B C2B 1.892(11) . ?
Rh1B C12B 2.16(2) . ?
Rh1B C13* 2.17(2) . ?
Rh1B C12* 2.211(18) . ?
Rh1B C13B 2.23(2) . ?
Rh1B C9* 2.23(2) . ?
Rh1B C11B 2.241(15) . ?
Rh1B C11* 2.295(14) . ?
Rh1B C10* 2.306(15) . ?
Rh1B C9B 2.341(17) . ?
Rh1B C10B 2.349(14) . ?
Rh1B Ru2B 2.6771(12) . ?
Ru1B H4 1.675(10) . ?
Ru1B C1B 1.803(9) . ?
Ru1B N1B 2.123(7) . ?
Ru1B P1B 2.225(2) . ?
Ru1B Ru2B 2.8465(10) . ?
Ru1B Ru3B 2.9564(10) . ?
Ru1B H1 12.035(12) . ?
Ru2B H3 1.675(10) . ?
Ru2B C5B 1.882(12) . ?
Ru2B C4B 1.892(11) . ?
Ru2B C3B 1.900(11) . ?
Ru2B Ru3B 2.7661(10) . ?
Ru3B H4 1.677(10) . ?
Ru3B C6B 1.907(11) . ?
Ru3B C7B 1.908(12) . ?
Ru3B C8B 1.912(10) . ?
Ru3B C2B 2.244(10) . ?
S1B C17B 1.695(10) . ?
S1B C14B 1.735(10) . ?
P1B N3B 1.716(7) . ?
P1B N2B 1.732(7) . ?
P1B C14B 1.792(9) . ?
O1B C1B 1.200(10) . ?
O2B C2B 1.181(11) . ?
O3B C3B 1.123(11) . ?
O4B C4B 1.151(11) . ?
O5B C5B 1.161(13) . ?
O6B C6B 1.154(11) . ?
O7B C7B 1.137(12) . ?
O8B C8B 1.128(11) . ?
O9B C18B 1.331(10) . ?
O9B C20B 1.435(11) . ?
O10B C33B 1.366(10) . ?
O10B C34B 1.453(11) . ?
N1B C18B 1.331(11) . ?
N1B C19B 1.463(11) . ?
N2B C24B 1.377(10) . ?
N2B C27B 1.394(10) . ?
N3B C29B 1.408(11) . ?
N3B C32B 1.429(10) . ?
N4B C33B 1.267(11) . ?
N4B C35B 1.444(12) . ?
C9B C10B 1.4200 . ?
C9B C13B 1.4200 . ?
C10B C11B 1.4200 . ?
C11B C12B 1.4200 . ?
C12B C13B 1.4200 . ?
C9* C10* 1.4200 . ?
C9* C13* 1.4200 . ?
C10* C11* 1.4200 . ?
C11* C12* 1.4200 . ?
C12* C13* 1.4200 . ?
C14B C15B 1.359(12) . ?
C15B C16B 1.445(13) . ?
C16B C17B 1.315(14) . ?
C18B C24B 1.424(13) . ?
C19B C21B 1.517(13) . ?
C19B C20B 1.556(13) . ?
C21B C22B 1.488(14) . ?
C21B C23B 1.516(14) . ?
C24B C25B 1.394(12) . ?
C25B C26B 1.379(12) . ?
C26B C27B 1.355(11) . ?
C27B C28B 1.515(12) . ?
C28B C29B 1.548(12) . ?
C28B C45B 1.549(12) . ?
C28B C39B 1.549(12) . ?
C29B C30B 1.364(12) . ?
C30B C31B 1.378(13) . ?
C31B C32B 1.367(13) . ?
C32B C33B 1.458(12) . ?
C34B C35B 1.560(13) . ?
C35B C36B 1.544(13) . ?
C36B C37B 1.505(14) . ?
C36B C38B 1.507(14) . ?
C39B C44B 1.345(12) . ?
C39B C40B 1.376(12) . ?
C40B C41B 1.382(13) . ?
C41B C42B 1.379(15) . ?
C42B C43B 1.342(15) . ?
C43B C44B 1.385(13) . ?
C45B C50B 1.378(13) . ?
C45B C46B 1.397(12) . ?
C46B C47B 1.346(14) . ?
C47B C48B 1.338(15) . ?
C48B C49B 1.407(16) . ?
C49B C50B 1.389(13) . ?
