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#$Date: 2022-09-15 01:26:15 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/19/4061948.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_4061948
loop_
_publ_author_name
Ciriano,M.A.
Dobrinovitch,I.T.
Hernandez-Gruel,M.A.F.
Lahoz,F.J.
Oro,L.A.
Perez-Torrente,J.J.
Rivas,A.B.
_publ_section_title
;
Synthesis, Reactivity, and Catalytic Activity of Triangular
 ZrM2 (M= Rh, Ir) Early-Late Heterobimetallic Complexes
;
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_moiety         'C53 H64 O2 P2 Rh2 S2 Zr, C H2 Cl2'
_chemical_formula_sum            'C54 H66 Cl2 O2 P2 Rh2 S2 Zr'
_chemical_formula_weight         1241.07
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                87.4080(10)
_cell_angle_beta                 88.0500(10)
_cell_angle_gamma                84.0230(10)
_cell_formula_units_Z            4
_cell_length_a                   11.1621(5)
_cell_length_b                   22.1108(11)
_cell_length_c                   22.1713(11)
_cell_measurement_temperature    150(2)
_cell_volume                     5434.3(5)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.517
_cod_database_code               4061948
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
Rh1 Rh 0.10868(6) 0.39136(3) 0.29528(3) 0.02339(16) Uani 1 1 d . . .
Rh2 Rh 0.15288(6) 0.51105(3) 0.28547(3) 0.02096(16) Uani 1 1 d . A .
Rh3 Rh 0.24096(6) 0.13089(3) 0.73284(3) 0.02003(16) Uani 1 1 d . . .
Rh4 Rh 0.33171(6) 0.01220(3) 0.71861(3) 0.01886(15) Uani 1 1 d . . .
Zr1 Zr 0.08136(7) 0.45512(4) 0.15641(4) 0.02196(19) Uani 1 1 d . . .
Zr2 Zr 0.34785(7) 0.05551(4) 0.85817(4) 0.01909(18) Uani 1 1 d . . .
S1 S -0.02921(18) 0.47398(9) 0.25278(10) 0.0239(5) Uani 1 1 d . . .
S2 S 0.25534(18) 0.43080(9) 0.22507(9) 0.0214(4) Uani 1 1 d . . .
S3 S 0.44014(18) 0.09065(9) 0.76240(9) 0.0204(4) Uani 1 1 d . . .
S4 S 0.17618(18) 0.04281(9) 0.79142(9) 0.0200(4) Uani 1 1 d . . .
P1 P 0.2675(2) 0.36023(10) 0.35313(10) 0.0252(5) Uani 1 1 d . . .
P2 P 0.3104(2) 0.49754(11) 0.34753(10) 0.0246(5) Uani 1 1 d . . .
P3 P 0.07972(19) 0.12775(10) 0.67543(9) 0.0196(5) Uani 1 1 d . . .
P4 P 0.18099(19) -0.00903(10) 0.66108(10) 0.0204(5) Uani 1 1 d . . .
O3 O 0.3124(7) 0.2476(3) 0.6783(3) 0.056(2) Uani 1 1 d . . .
O1 O -0.0780(6) 0.3336(3) 0.3699(3) 0.0505(19) Uani 1 1 d . . .
O4 O 0.5339(6) -0.0361(3) 0.6372(3) 0.0405(17) Uani 1 1 d . . .
O2 O 0.0249(7) 0.6199(3) 0.3434(3) 0.0500(19) Uani 1 1 d . A .
C1 C -0.0370(10) 0.4003(4) 0.0861(5) 0.043(3) Uani 1 1 d . . .
H1 H -0.0876 0.4268 0.0607 0.052 Uiso 1 1 calc R . .
C2 C -0.0716(9) 0.3733(4) 0.1427(5) 0.038(2) Uani 1 1 d . . .
C3 C 0.0339(8) 0.3402(4) 0.1656(4) 0.029(2) Uani 1 1 d . . .
H3 H 0.0392 0.3198 0.2042 0.035 Uiso 1 1 calc R . .
C4 C 0.1293(9) 0.3418(4) 0.1230(4) 0.035(2) Uani 1 1 d . . .
C5 C 0.0839(10) 0.3810(4) 0.0743(4) 0.042(3) Uani 1 1 d . . .
H5 H 0.1292 0.3922 0.0393 0.050 Uiso 1 1 calc R . .
C6 C -0.2023(9) 0.3703(4) 0.1651(5) 0.046(3) Uani 1 1 d . . .
C7 C -0.2822(10) 0.4298(5) 0.1559(6) 0.067(4) Uani 1 1 d . . .
H7A H -0.2734 0.4450 0.1139 0.101 Uiso 1 1 calc R . .
H7B H -0.2582 0.4599 0.1831 0.101 Uiso 1 1 calc R . .
H7C H -0.3664 0.4229 0.1647 0.101 Uiso 1 1 calc R . .
C8 C -0.2111(9) 0.3497(5) 0.2311(5) 0.055(3) Uani 1 1 d . . .
H8A H -0.2952 0.3445 0.2424 0.082 Uiso 1 1 calc R . .
H8B H -0.1824 0.3804 0.2561 0.082 Uiso 1 1 calc R . .
H8C H -0.1613 0.3109 0.2375 0.082 Uiso 1 1 calc R . .
C9 C -0.2489(13) 0.3216(6) 0.1264(7) 0.087(5) Uani 1 1 d . . .
H9A H -0.2560 0.3373 0.0845 0.130 Uiso 1 1 calc R . .
H9B H -0.3280 0.3120 0.1424 0.130 Uiso 1 1 calc R . .
H9C H -0.1921 0.2847 0.1279 0.130 Uiso 1 1 calc R . .
C10 C 0.2464(9) 0.2975(4) 0.1211(5) 0.039(2) Uani 1 1 d . . .
C11 C 0.3529(10) 0.3302(5) 0.0972(6) 0.057(3) Uani 1 1 d . . .
H11A H 0.3687 0.3611 0.1255 0.085 Uiso 1 1 calc R . .
H11B H 0.3343 0.3498 0.0577 0.085 Uiso 1 1 calc R . .
H11C H 0.4243 0.3007 0.0933 0.085 Uiso 1 1 calc R . .
C12 C 0.2188(11) 0.2493(4) 0.0775(5) 0.052(3) Uani 1 1 d . . .
H12A H 0.1407 0.2349 0.0888 0.078 Uiso 1 1 calc R . .
H12B H 0.2819 0.2150 0.0796 0.078 Uiso 1 1 calc R . .
H12C H 0.2163 0.2672 0.0362 0.078 Uiso 1 1 calc R . .
C13 C 0.2701(10) 0.2680(5) 0.1834(5) 0.048(3) Uani 1 1 d . . .
H13A H 0.2755 0.2996 0.2124 0.072 Uiso 1 1 calc R . .
H13B H 0.3461 0.2414 0.1821 0.072 Uiso 1 1 calc R . .
H13C H 0.2041 0.2438 0.1959 0.072 Uiso 1 1 calc R . .
C14 C 0.0282(8) 0.5331(4) 0.0726(4) 0.026(2) Uani 1 1 d . . .
H14 H -0.0345 0.5238 0.0477 0.031 Uiso 1 1 calc R . .
C15 C 0.0127(8) 0.5684(4) 0.1238(4) 0.026(2) Uani 1 1 d . . .
C16 C 0.1277(7) 0.5703(3) 0.1468(4) 0.0197(18) Uani 1 1 d . . .
H16 H 0.1439 0.5897 0.1825 0.024 Uiso 1 1 calc R . .
C17 C 0.2163(8) 0.5391(4) 0.1088(4) 0.029(2) Uani 1 1 d . . .
C18 C 0.1493(8) 0.5140(4) 0.0642(4) 0.027(2) Uani 1 1 d . . .
H18 H 0.1826 0.4881 0.0335 0.032 Uiso 1 1 calc R . .
C19 C -0.0978(8) 0.6134(4) 0.1384(4) 0.031(2) Uani 1 1 d . . .
C20 C -0.2154(9) 0.5872(5) 0.1257(6) 0.050(3) Uani 1 1 d . . .
H20A H -0.2119 0.5728 0.0845 0.075 Uiso 1 1 calc R . .
H20B H -0.2830 0.6189 0.1301 0.075 Uiso 1 1 calc R . .
H20C H -0.2267 0.5531 0.1544 0.075 Uiso 1 1 calc R . .
C21 C -0.0860(9) 0.6697(4) 0.0963(4) 0.039(2) Uani 1 1 d . . .
H21A H -0.0834 0.6578 0.0541 0.058 Uiso 1 1 calc R . .
H21B H -0.0117 0.6874 0.1047 0.058 Uiso 1 1 calc R . .
H21C H -0.1554 0.6999 0.1030 0.058 Uiso 1 1 calc R . .
C22 C -0.0994(9) 0.6329(4) 0.2037(5) 0.043(3) Uani 1 1 d . . .
H22A H -0.1686 0.6631 0.2107 0.065 Uiso 1 1 calc R . .
H22B H -0.0248 0.6508 0.2110 0.065 Uiso 1 1 calc R . .
H22C H -0.1058 0.5974 0.2312 0.065 Uiso 1 1 calc R . .
C23 C 0.3505(8) 0.5461(4) 0.1062(4) 0.031(2) Uani 1 1 d . . .
C24 C 0.3671(9) 0.5958(5) 0.0564(5) 0.049(3) Uani 1 1 d . . .
H24A H 0.4509 0.6055 0.0551 0.073 Uiso 1 1 calc R . .
H24B H 0.3134 0.6325 0.0652 0.073 Uiso 1 1 calc R . .
H24C H 0.3477 0.5810 0.0172 0.073 Uiso 1 1 calc R . .
C25 C 0.3938(9) 0.5683(5) 0.1660(5) 0.054(3) Uani 1 1 d . . .
H25A H 0.4802 0.5729 0.1622 0.081 Uiso 1 1 calc R . .
H25B H 0.3795 0.5384 0.1988 0.081 Uiso 1 1 calc R . .
H25C H 0.3493 0.6076 0.1750 0.081 Uiso 1 1 calc R . .
C26 C 0.4260(9) 0.4876(5) 0.0885(5) 0.050(3) Uani 1 1 d . . .
H26A H 0.5102 0.4956 0.0816 0.075 Uiso 1 1 calc R . .
H26B H 0.3952 0.4731 0.0515 0.075 Uiso 1 1 calc R . .
H26C H 0.4210 0.4564 0.1211 0.075 Uiso 1 1 calc R . .
C27 C -0.0040(8) 0.3566(4) 0.3424(4) 0.032(2) Uani 1 1 d . . .
C28 C 0.0753(8) 0.5772(4) 0.3229(4) 0.031(2) Uani 1 1 d . . .
C29 C 0.3759(8) 0.4180(4) 0.3485(4) 0.029(2) Uani 1 1 d . A .
H29A H 0.4293 0.4108 0.3834 0.035 Uiso 1 1 calc R . .
H29B H 0.4268 0.4118 0.3114 0.035 Uiso 1 1 calc R . .
C30 C 0.2432(8) 0.3481(4) 0.4346(4) 0.033(2) Uani 1 1 d . . .
C31 C 0.1352(9) 0.3661(5) 0.4625(5) 0.047(3) Uani 1 1 d . . .
H31 H 0.0696 0.3840 0.4394 0.057 Uiso 1 1 calc R . .
C32 C 0.1212(11) 0.3582(6) 0.5249(5) 0.060(3) Uani 1 1 d . . .
H32 H 0.0454 0.3705 0.5437 0.072 Uiso 1 1 calc R . .
C33 C 0.2115(12) 0.3338(5) 0.5592(5) 0.059(3) Uani 1 1 d . . .
H33 H 0.2009 0.3298 0.6019 0.070 Uiso 1 1 calc R . .
C34 C 0.3192(14) 0.3146(8) 0.5319(6) 0.107(7) Uani 1 1 d . . .
H34 H 0.3831 0.2957 0.5555 0.128 Uiso 1 1 calc R . .
C35 C 0.3363(13) 0.3227(8) 0.4692(5) 0.101(6) Uani 1 1 d . . .
H35 H 0.4126 0.3106 0.4508 0.121 Uiso 1 1 calc R . .
C36 C 0.3625(8) 0.2909(4) 0.3340(4) 0.028(2) Uani 1 1 d . . .
C37 C 0.3102(8) 0.2357(4) 0.3421(4) 0.033(2) Uani 1 1 d . . .
H37 H 0.2293 0.2365 0.3571 0.040 Uiso 1 1 calc R . .
C38 C 0.3726(9) 0.1811(4) 0.3289(5) 0.038(2) Uani 1 1 d . . .
H38 H 0.3365 0.1442 0.3354 0.046 Uiso 1 1 calc R . .
C39 C 0.4898(9) 0.1808(5) 0.3058(5) 0.043(3) Uani 1 1 d . . .
H39 H 0.5341 0.1431 0.2965 0.052 Uiso 1 1 calc R . .
C40 C 0.5424(9) 0.2332(5) 0.2962(5) 0.044(3) Uani 1 1 d . . .
H40 H 0.6224 0.2323 0.2799 0.053 Uiso 1 1 calc R . .
C41 C 0.4778(8) 0.2885(4) 0.3105(4) 0.037(2) Uani 1 1 d . . .
H41 H 0.5146 0.3252 0.3038 0.044 Uiso 1 1 calc R . .
C42A C 0.2807(16) 0.5169(10) 0.4268(9) 0.003(4) Uiso 0.444(16) 1 d P A 1
C43A C 0.166(2) 0.5077(12) 0.4499(10) 0.024(6) Uiso 0.444(16) 1 d P A 1
C44A C 0.134(3) 0.5110(14) 0.5141(13) 0.046(8) Uiso 0.444(16) 1 d P A 1
C45A C 0.239(2) 0.5340(14) 0.5512(13) 0.045(7) Uiso 0.444(16) 1 d P A 1
C46A C 0.344(2) 0.5426(11) 0.5246(11) 0.048(7) Uiso 0.444(16) 1 d P A 1
C47A C 0.373(2) 0.5368(11) 0.4614(11) 0.044(7) Uiso 0.444(16) 1 d P A 1
C42B C 0.278(2) 0.5000(12) 0.4300(12) 0.048(8) Uiso 0.556(16) 1 d P A 2
C43B C 0.168(2) 0.5301(13) 0.4528(12) 0.060(8) Uiso 0.556(16) 1 d P A 2
C44B C 0.151(2) 0.5319(12) 0.5150(11) 0.050(7) Uiso 0.556(16) 1 d P A 2
C45B C 0.231(2) 0.5093(12) 0.5545(11) 0.051(6) Uiso 0.556(16) 1 d P A 2
C46B C 0.3336(18) 0.4822(9) 0.5345(9) 0.050(6) Uiso 0.556(16) 1 d P A 2
C47B C 0.3604(18) 0.4791(9) 0.4716(9) 0.050(6) Uiso 0.556(16) 1 d P A 2
C48 C 0.4408(7) 0.5392(4) 0.3314(4) 0.027(2) Uani 1 1 d . A .
C49 C 0.4246(10) 0.6025(5) 0.3346(6) 0.057(3) Uani 1 1 d . . .
H49 H 0.3477 0.6219 0.3458 0.069 Uiso 1 1 calc R A .
C50 C 0.5179(10) 0.6367(5) 0.3218(7) 0.067(4) Uani 1 1 d . A .
H50 H 0.5043 0.6797 0.3239 0.080 Uiso 1 1 calc R . .
C51 C 0.6310(8) 0.6105(5) 0.3058(5) 0.042(3) Uani 1 1 d . . .
H51 H 0.6957 0.6348 0.2981 0.051 Uiso 1 1 calc R A .
C52 C 0.6486(8) 0.5481(4) 0.3012(4) 0.035(2) Uani 1 1 d . A .
H52 H 0.7257 0.5293 0.2894 0.042 Uiso 1 1 calc R . .
C53 C 0.5545(8) 0.5125(4) 0.3136(4) 0.027(2) Uani 1 1 d . . .
H53 H 0.5677 0.4696 0.3099 0.032 Uiso 1 1 calc R A .
C101 C 0.2635(8) 0.0970(4) 0.9571(4) 0.029(2) Uani 1 1 d . . .
H101 H 0.2431 0.0668 0.9864 0.035 Uiso 1 1 calc R . .
C102 C 0.1831(8) 0.1282(4) 0.9142(3) 0.0219(18) Uani 1 1 d . . .
C103 C 0.2535(7) 0.1670(4) 0.8783(4) 0.0221(18) Uani 1 1 d . . .
H103 H 0.2254 0.1922 0.8447 0.027 Uiso 1 1 calc R . .
C104 C 0.3722(7) 0.1624(4) 0.9003(4) 0.0237(19) Uani 1 1 d . . .
C105 C 0.3774(8) 0.1182(4) 0.9486(4) 0.028(2) Uani 1 1 d . . .
H105 H 0.4464 0.1051 0.9715 0.033 Uiso 1 1 calc R . .
C106 C 0.0459(8) 0.1331(4) 0.9186(4) 0.028(2) Uani 1 1 d . . .
C107 C 0.0093(8) 0.1739(4) 0.9723(4) 0.034(2) Uani 1 1 d . . .
H10A H -0.0787 0.1786 0.9775 0.051 Uiso 1 1 calc R . .
H10B H 0.0381 0.2139 0.9643 0.051 Uiso 1 1 calc R . .
H10C H 0.0452 0.1550 1.0092 0.051 Uiso 1 1 calc R . .
C108 C -0.0017(9) 0.0712(4) 0.9350(5) 0.041(3) Uani 1 1 d . . .
H10D H -0.0897 0.0768 0.9400 0.062 Uiso 1 1 calc R . .
H10E H 0.0334 0.0543 0.9728 0.062 Uiso 1 1 calc R . .
H10F H 0.0209 0.0431 0.9026 0.062 Uiso 1 1 calc R . .
C109 C -0.0133(8) 0.1610(4) 0.8627(4) 0.034(2) Uani 1 1 d . . .
H10G H -0.1008 0.1604 0.8673 0.051 Uiso 1 1 calc R . .
H10H H 0.0165 0.1377 0.8277 0.051 Uiso 1 1 calc R . .
H10I H 0.0057 0.2032 0.8566 0.051 Uiso 1 1 calc R . .
C110 C 0.4631(8) 0.2081(4) 0.8869(4) 0.030(2) Uani 1 1 d . . .
C111 C 0.4507(9) 0.2512(5) 0.9394(5) 0.045(3) Uani 1 1 d . . .
H11D H 0.5072 0.2821 0.9327 0.068 Uiso 1 1 calc R . .
H11E H 0.4687 0.2280 0.9773 0.068 Uiso 1 1 calc R . .
H11F H 0.3681 0.2711 0.9417 0.068 Uiso 1 1 calc R . .
C112 C 0.4381(8) 0.2449(4) 0.8277(5) 0.038(2) Uani 1 1 d . . .
H11G H 0.4939 0.2763 0.8226 0.058 Uiso 1 1 calc R . .
H11H H 0.3550 0.2643 0.8288 0.058 Uiso 1 1 calc R . .
H11I H 0.4494 0.2178 0.7938 0.058 Uiso 1 1 calc R . .
C113 C 0.5939(8) 0.1782(5) 0.8859(5) 0.044(3) Uani 1 1 d . . .
H11J H 0.6491 0.2098 0.8803 0.066 Uiso 1 1 calc R . .
H11K H 0.6059 0.1504 0.8525 0.066 Uiso 1 1 calc R . .
H11L H 0.6099 0.1554 0.9242 0.066 Uiso 1 1 calc R . .
C114 C 0.3852(8) -0.0333(4) 0.9324(4) 0.028(2) Uani 1 1 d . . .
H114 H 0.3377 -0.0291 0.9687 0.033 Uiso 1 1 calc R . .
C115 C 0.3549(8) -0.0631(4) 0.8809(4) 0.029(2) Uani 1 1 d . . .
C116 C 0.4490(8) -0.0572(4) 0.8377(4) 0.026(2) Uani 1 1 d . . .
H116 H 0.4509 -0.0717 0.7980 0.031 Uiso 1 1 calc R . .
C117 C 0.5407(8) -0.0263(4) 0.8621(4) 0.027(2) Uani 1 1 d . . .
C118 C 0.4986(8) -0.0105(4) 0.9209(4) 0.029(2) Uani 1 1 d . . .
H118 H 0.5395 0.0116 0.9481 0.035 Uiso 1 1 calc R . .
C119 C 0.2589(8) -0.1093(4) 0.8798(4) 0.029(2) Uani 1 1 d . . .
C120 C 0.2561(10) -0.1340(5) 0.8165(4) 0.044(3) Uani 1 1 d . . .
H12D H 0.3332 -0.1576 0.8072 0.066 Uiso 1 1 calc R . .
H12E H 0.2427 -0.0999 0.7869 0.066 Uiso 1 1 calc R . .
H12F H 0.1908 -0.1602 0.8151 0.066 Uiso 1 1 calc R . .
C121 C 0.1351(10) -0.0806(5) 0.8992(5) 0.049(3) Uani 1 1 d . . .
H12G H 0.1407 -0.0603 0.9372 0.073 Uiso 1 1 calc R . .
H12H H 0.0800 -0.1122 0.9049 0.073 Uiso 1 1 calc R . .
H12I H 0.1046 -0.0507 0.8680 0.073 Uiso 1 1 calc R . .
C122 C 0.3023(10) -0.1616(4) 0.9247(4) 0.042(3) Uani 1 1 d . . .
H12J H 0.3805 -0.1811 0.9106 0.063 Uiso 1 1 calc R . .
H12K H 0.2435 -0.1916 0.9276 0.063 Uiso 1 1 calc R . .
H12L H 0.3106 -0.1453 0.9646 0.063 Uiso 1 1 calc R . .
C123 C 0.6708(8) -0.0269(4) 0.8369(4) 0.032(2) Uani 1 1 d . . .
C124 C 0.7304(9) 0.0272(5) 0.8576(7) 0.073(4) Uani 1 1 d . . .
H12M H 0.8150 0.0237 0.8436 0.110 Uiso 1 1 calc R . .
H12N H 0.7260 0.0276 0.9018 0.110 Uiso 1 1 calc R . .
H12O H 0.6886 0.0650 0.8406 0.110 Uiso 1 1 calc R . .
C125 C 0.7375(10) -0.0866(5) 0.8625(5) 0.059(3) Uani 1 1 d . . .
H12P H 0.7023 -0.1213 0.8469 0.088 Uiso 1 1 calc R . .
H12Q H 0.7297 -0.0879 0.9067 0.088 Uiso 1 1 calc R . .
H12R H 0.8230 -0.0885 0.8503 0.088 Uiso 1 1 calc R . .
C126 C 0.6793(8) -0.0273(5) 0.7684(4) 0.041(3) Uani 1 1 d . . .
H12S H 0.6383 -0.0610 0.7546 0.062 Uiso 1 1 calc R . .
H12T H 0.7642 -0.0325 0.7550 0.062 Uiso 1 1 calc R . .
H12U H 0.6409 0.0113 0.7513 0.062 Uiso 1 1 calc R . .
C127 C 0.2828(8) 0.2014(4) 0.7001(4) 0.031(2) Uani 1 1 d . . .
C128 C 0.4544(8) -0.0163(4) 0.6675(4) 0.0241(19) Uani 1 1 d . . .
C129 C 0.0478(7) 0.0484(3) 0.6703(4) 0.0205(18) Uani 1 1 d . . .
H12V H -0.0050 0.0462 0.6356 0.025 Uiso 1 1 calc R . .
H12W H 0.0019 0.0369 0.7072 0.025 Uiso 1 1 calc R . .
C130 C 0.0852(7) 0.1542(3) 0.5957(4) 0.0217(18) Uani 1 1 d . . .
C131 C -0.0195(9) 0.1623(5) 0.5634(4) 0.039(2) Uani 1 1 d . . .
H131 H -0.0948 0.1578 0.5834 0.047 Uiso 1 1 calc R . .
C132 C -0.0155(10) 0.1768(5) 0.5021(4) 0.046(3) Uani 1 1 d . . .
H132 H -0.0880 0.1809 0.4804 0.055 Uiso 1 1 calc R . .
C133 C 0.0904(10) 0.1855(5) 0.4722(4) 0.044(3) Uani 1 1 d . . .
H133 H 0.0922 0.1959 0.4302 0.053 Uiso 1 1 calc R . .
C134 C 0.1954(10) 0.1787(5) 0.5045(4) 0.053(3) Uani 1 1 d . . .
H134 H 0.2698 0.1852 0.4845 0.063 Uiso 1 1 calc R . .
C135 C 0.1933(9) 0.1624(5) 0.5657(4) 0.040(3) Uani 1 1 d . . .
H135 H 0.2663 0.1570 0.5870 0.048 Uiso 1 1 calc R . .
C136 C -0.0649(8) 0.1670(4) 0.7000(4) 0.0240(19) Uani 1 1 d . . .
C137 C -0.0632(8) 0.2281(4) 0.7116(4) 0.036(2) Uani 1 1 d . . .
H137 H 0.0103 0.2464 0.7084 0.043 Uiso 1 1 calc R . .
C138 C -0.1709(9) 0.2627(4) 0.7280(5) 0.042(3) Uani 1 1 d . . .
H138 H -0.1704 0.3048 0.7349 0.050 Uiso 1 1 calc R . .
C139 C -0.2761(9) 0.2368(5) 0.7344(5) 0.048(3) Uani 1 1 d . . .
H139 H -0.3484 0.2606 0.7460 0.057 Uiso 1 1 calc R . .
C140 C -0.2774(8) 0.1762(5) 0.7238(4) 0.039(2) Uani 1 1 d . . .
H140 H -0.3510 0.1582 0.7280 0.047 Uiso 1 1 calc R . .
C141 C -0.1726(8) 0.1409(4) 0.7071(4) 0.031(2) Uani 1 1 d . . .
H141 H -0.1746 0.0989 0.7005 0.037 Uiso 1 1 calc R . .
C142 C 0.2096(7) -0.0076(4) 0.5793(4) 0.0244(19) Uani 1 1 d . . .
C143 C 0.1366(9) -0.0337(5) 0.5408(4) 0.041(3) Uani 1 1 d . . .
H143 H 0.0731 -0.0553 0.5572 0.049 Uiso 1 1 calc R . .
C144 C 0.1546(9) -0.0287(5) 0.4784(4) 0.048(3) Uani 1 1 d . . .
H144 H 0.1015 -0.0457 0.4528 0.057 Uiso 1 1 calc R . .
C145 C 0.2473(9) 0.0000(5) 0.4540(4) 0.044(3) Uani 1 1 d . . .
H145 H 0.2605 0.0024 0.4114 0.053 Uiso 1 1 calc R . .
C146 C 0.3219(9) 0.0258(5) 0.4912(4) 0.044(3) Uani 1 1 d . . .
H146 H 0.3875 0.0458 0.4744 0.052 Uiso 1 1 calc R . .
C147 C 0.3017(8) 0.0227(4) 0.5531(4) 0.034(2) Uani 1 1 d . . .
H147 H 0.3523 0.0419 0.5783 0.041 Uiso 1 1 calc R . .
C148 C 0.1156(7) -0.0818(3) 0.6747(3) 0.0181(18) Uani 1 1 d . . .
C149 C 0.1770(8) -0.1341(4) 0.6540(4) 0.029(2) Uani 1 1 d . . .
H149 H 0.2512 -0.1322 0.6321 0.035 Uiso 1 1 calc R . .
C150 C 0.1322(9) -0.1895(4) 0.6647(4) 0.035(2) Uani 1 1 d . . .
H150 H 0.1755 -0.2253 0.6496 0.042 Uiso 1 1 calc R . .
C151 C 0.0256(8) -0.1938(4) 0.6970(4) 0.032(2) Uani 1 1 d . . .
H151 H -0.0041 -0.2321 0.7052 0.038 Uiso 1 1 calc R . .
C152 C -0.0355(9) -0.1422(4) 0.7167(5) 0.051(3) Uani 1 1 d . . .
H152 H -0.1105 -0.1446 0.7378 0.061 Uiso 1 1 calc R . .
C153 C 0.0075(9) -0.0854(4) 0.7072(5) 0.042(3) Uani 1 1 d . . .
H153 H -0.0362 -0.0499 0.7225 0.050 Uiso 1 1 calc R . .
Cl1 Cl 0.5336(4) 0.1338(2) 0.5971(2) 0.1001(14) Uani 1 1 d . . .
Cl2 Cl 0.5405(4) 0.1574(2) 0.4672(2) 0.1061(14) Uani 1 1 d . . .
C154 C 0.6097(15) 0.1589(9) 0.5353(8) 0.112(6) Uani 1 1 d . . .
H15A H 0.6886 0.1340 0.5324 0.134 Uiso 1 1 calc R . .
H15B H 0.6261 0.2013 0.5415 0.134 Uiso 1 1 calc R . .
C155 C 0.358(4) 0.6512(18) 0.4936(19) 0.116(14) Uiso 0.465(12) 1 d P B 1
Cl3A Cl 0.2483(14) 0.6996(7) 0.4505(8) 0.141(5) Uiso 0.465(12) 1 d P B 1
Cl4A Cl 0.3526(10) 0.6717(5) 0.5652(5) 0.106(4) Uiso 0.465(12) 1 d P B 1
C156 C 0.198(2) 0.6803(12) 0.4964(12) 0.073(8) Uiso 0.535(12) 1 d P B 2
Cl3B Cl 0.2216(7) 0.7093(4) 0.4211(4) 0.082(3) Uiso 0.535(12) 1 d P B 2
Cl4B Cl 0.3085(6) 0.7071(4) 0.5418(3) 0.074(3) Uiso 0.535(12) 1 d P B 2
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 C27 1.818(9) . ?
Rh1 P1 2.255(2) . ?
Rh1 S2 2.422(2) . ?
Rh1 S1 2.440(2) . ?
Rh1 Rh2 2.7399(9) . ?
Rh1 Zr1 3.3378(11) . ?
Rh2 C28 1.837(9) . ?
Rh2 P2 2.257(2) . ?
Rh2 S1 2.414(2) . ?
Rh2 S2 2.437(2) . ?
Rh2 Zr1 3.3219(10) . ?
Rh3 C127 1.789(9) . ?
Rh3 P3 2.248(2) . ?
Rh3 S3 2.408(2) . ?
Rh3 S4 2.450(2) . ?
Rh3 Rh4 2.7410(9) . ?
Rh3 Zr2 3.3638(10) . ?
Rh4 C128 1.827(9) . ?
Rh4 P4 2.246(2) . ?
Rh4 S4 2.396(2) . ?
Rh4 S3 2.467(2) . ?
Rh4 Zr2 3.2963(10) . ?
Zr1 S1 2.461(2) . ?
Zr1 C5 2.502(9) . ?
Zr1 S2 2.507(2) . ?
Zr1 C1 2.508(9) . ?
Zr1 C18 2.512(8) . ?
Zr1 C14 2.520(8) . ?
Zr1 C15 2.618(8) . ?
Zr1 C4 2.641(9) . ?
Zr1 C2 2.647(9) . ?
Zr1 C3 2.646(9) . ?
Zr1 C16 2.649(8) . ?
Zr1 C17 2.669(9) . ?
Zr2 S3 2.458(2) . ?
Zr2 S4 2.507(2) . ?
Zr2 C114 2.514(8) . ?
Zr2 C118 2.522(8) . ?
Zr2 C101 2.529(9) . ?
Zr2 C105 2.538(8) . ?
Zr2 C104 2.623(8) . ?
Zr2 C103 2.629(8) . ?
Zr2 C102 2.630(8) . ?
Zr2 C115 2.643(9) . ?
Zr2 C117 2.665(8) . ?
Zr2 C116 2.677(9) . ?
P1 C30 1.828(9) . ?
P1 C36 1.829(9) . ?
P1 C29 1.845(9) . ?
P2 C48 1.819(9) . ?
P2 C29 1.833(9) . ?
P2 C42A 1.839(19) . ?
P2 C42B 1.85(3) . ?
P3 C136 1.829(9) . ?
P3 C129 1.835(8) . ?
P3 C130 1.837(8) . ?
P4 C142 1.830(9) . ?
P4 C148 1.843(7) . ?
P4 C129 1.864(8) . ?
O3 C127 1.185(10) . ?
O1 C27 1.157(10) . ?
O4 C128 1.155(10) . ?
O2 C28 1.152(10) . ?
C1 C5 1.392(15) . ?
C1 C2 1.424(14) . ?
C1 H1 0.9500 . ?
C2 C3 1.416(13) . ?
C2 C6 1.532(14) . ?
C3 C4 1.401(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.426(13) . ?
C4 C10 1.550(14) . ?
C5 H5 0.9500 . ?
C6 C8 1.516(15) . ?
C6 C7 1.520(14) . ?
C6 C9 1.548(14) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C13 1.522(14) . ?
C10 C11 1.522(14) . ?
C10 C12 1.531(13) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C18 1.382(12) . ?
C14 C15 1.400(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.403(11) . ?
C15 C19 1.538(12) . ?
C16 C17 1.420(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.426(12) . ?
C17 C23 1.521(12) . ?
C18 H18 0.9500 . ?
C19 C22 1.528(13) . ?
C19 C20 1.527(13) . ?
C19 C21 1.537(12) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C26 1.529(13) . ?
C23 C25 1.543(14) . ?
C23 C24 1.544(13) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.367(13) . ?
C30 C35 1.371(15) . ?
C31 C32 1.392(14) . ?
C31 H31 0.9500 . ?
C32 C33 1.337(16) . ?
C32 H32 0.9500 . ?
C33 C34 1.363(17) . ?
C33 H33 0.9500 . ?
C34 C35 1.402(16) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C41 1.369(12) . ?
C36 C37 1.408(12) . ?
C37 C38 1.369(12) . ?
C37 H37 0.9500 . ?
C38 C39 1.388(13) . ?
C38 H38 0.9500 . ?
C39 C40 1.359(14) . ?
C39 H39 0.9500 . ?
C40 C41 1.397(13) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42A C43A 1.40(3) . ?
C42A C47A 1.42(3) . ?
C43A C44A 1.46(4) . ?
C44A C45A 1.59(4) . ?
C45A C46A 1.33(3) . ?
C46A C47A 1.44(3) . ?
C42B C47B 1.35(3) . ?
C42B C43B 1.42(4) . ?
C43B C44B 1.39(3) . ?
C44B C45B 1.31(3) . ?
C45B C46B 1.31(3) . ?
C46B C47B 1.42(3) . ?
C48 C49 1.397(13) . ?
C48 C53 1.395(12) . ?
C49 C50 1.365(14) . ?
C49 H49 0.9500 . ?
C50 C51 1.375(14) . ?
C50 H50 0.9500 . ?
C51 C52 1.381(13) . ?
C51 H51 0.9500 . ?
C52 C53 1.390(12) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C101 C105 1.404(12) . ?
C101 C102 1.433(12) . ?
C101 H101 0.9500 . ?
C102 C103 1.423(11) . ?
C102 C106 1.524(12) . ?
C103 C104 1.419(11) . ?
C103 H103 0.9500 . ?
C104 C105 1.416(12) . ?
C104 C110 1.518(11) . ?
C105 H105 0.9500 . ?
C106 C109 1.503(12) . ?
C106 C108 1.543(12) . ?
C106 C107 1.544(12) . ?
C107 H10A 0.9800 . ?
C107 H10B 0.9800 . ?
C107 H10C 0.9800 . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
C108 H10F 0.9800 . ?
C109 H10G 0.9800 . ?
C109 H10H 0.9800 . ?
C109 H10I 0.9800 . ?
C110 C111 1.530(12) . ?
C110 C112 1.533(13) . ?
C110 C113 1.537(13) . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
C112 H11I 0.9800 . ?
C113 H11J 0.9800 . ?
C113 H11K 0.9800 . ?
C113 H11L 0.9800 . ?
C114 C115 1.414(12) . ?
C114 C118 1.421(12) . ?
C114 H114 0.9500 . ?
C115 C116 1.409(12) . ?
C115 C119 1.556(11) . ?
C116 C117 1.422(11) . ?
C116 H116 0.9500 . ?
C117 C118 1.415(12) . ?
C117 C123 1.537(12) . ?
C118 H118 0.9500 . ?
C119 C121 1.516(14) . ?
C119 C120 1.530(12) . ?
C119 C122 1.542(12) . ?
C120 H12D 0.9800 . ?
C120 H12E 0.9800 . ?
C120 H12F 0.9800 . ?
C121 H12G 0.9800 . ?
C121 H12H 0.9800 . ?
C121 H12I 0.9800 . ?
C122 H12J 0.9800 . ?
C122 H12K 0.9800 . ?
C122 H12L 0.9800 . ?
C123 C126 1.520(13) . ?
C123 C124 1.522(13) . ?
C123 C125 1.542(13) . ?
C124 H12M 0.9800 . ?
C124 H12N 0.9800 . ?
C124 H12O 0.9800 . ?
C125 H12P 0.9800 . ?
C125 H12Q 0.9800 . ?
C125 H12R 0.9800 . ?
C126 H12S 0.9800 . ?
C126 H12T 0.9800 . ?
C126 H12U 0.9800 . ?
C129 H12V 0.9900 . ?
C129 H12W 0.9900 . ?
C130 C131 1.384(12) . ?
C130 C135 1.383(12) . ?
C131 C132 1.381(12) . ?
C131 H131 0.9500 . ?
C132 C133 1.362(14) . ?
C132 H132 0.9500 . ?
C133 C134 1.385(14) . ?
C133 H133 0.9500 . ?
C134 C135 1.388(13) . ?
C134 H134 0.9500 . ?
C135 H135 0.9500 . ?
C136 C141 1.389(11) . ?
C136 C137 1.390(12) . ?
C137 C138 1.402(13) . ?
C137 H137 0.9500 . ?
C138 C139 1.359(14) . ?
C138 H138 0.9500 . ?
C139 C140 1.373(14) . ?
C139 H139 0.9500 . ?
C140 C141 1.385(12) . ?
C140 H140 0.9500 . ?
C141 H141 0.9500 . ?
C142 C147 1.382(12) . ?
C142 C143 1.384(12) . ?
C143 C144 1.392(13) . ?
C143 H143 0.9500 . ?
C144 C145 1.355(13) . ?
C144 H144 0.9500 . ?
C145 C146 1.374(13) . ?
C145 H145 0.9500 . ?
C146 C147 1.384(12) . ?
C146 H146 0.9500 . ?
C147 H147 0.9500 . ?
C148 C149 1.372(12) . ?
C148 C153 1.392(12) . ?
C149 C150 1.379(12) . ?
C149 H149 0.9500 . ?
C150 C151 1.377(13) . ?
C150 H150 0.9500 . ?
C151 C152 1.349(13) . ?
C151 H151 0.9500 . ?
C152 C153 1.396(12) . ?
C152 H152 0.9500 . ?
C153 H153 0.9500 . ?
Cl1 C154 1.691(17) . ?
Cl2 C154 1.721(16) . ?
C154 H15A 0.9900 . ?
C154 H15B 0.9900 . ?
C155 Cl4A 1.67(4) . ?
C155 Cl3A 1.81(4) . ?
C156 Cl4B 1.78(3) . ?
C156 Cl3B 1.78(3) . ?
