#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/17/4061798.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_4061798
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050700i
_journal_year                    2005
_chemical_formula_sum            'C41.5 H68 Cl2 N2 O2 P2 Rh2'
_chemical_formula_weight         965.67
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.193(2)
_cell_angle_beta                 95.559(2)
_cell_angle_gamma                111.160(2)
_cell_formula_units_Z            2
_cell_length_a                   12.854(1)
_cell_length_b                   13.311(2)
_cell_length_c                   15.473(2)
_cell_measurement_temperature    129.2
_cell_volume                     2328.1(4)
_exptl_crystal_density_diffrn    1.377
_cod_original_formula_sum        'C41.50 H68 Cl2 N2 O2 P2 Rh2 '
_cod_database_code               4061798
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.14902(4) 0.22954(4) 0.63132(3) 0.0207(1) Uani 1.00 d . . .
Rh2 Rh 0.12271(4) 0.44207(4) 0.73682(3) 0.0224(1) Uani 1.00 d . . .
Cl1 Cl 0.0498(1) 0.2532(1) 0.7545(1) 0.0287(4) Uani 1.00 d . . .
Cl2 Cl 0.0522(1) 0.3361(1) 0.57758(9) 0.0262(4) Uani 1.00 d . . .
P1 P 0.2389(1) 0.1420(1) 0.6853(1) 0.0227(4) Uani 1.00 d . . .
P2 P 0.1903(1) 0.6038(1) 0.7121(1) 0.0248(4) Uani 1.00 d . . .
O1 O 0.3634(3) 0.1501(3) 0.6627(3) 0.029(1) Uani 1.00 d . . .
O2 O 0.3004(3) 0.7126(3) 0.7851(3) 0.037(1) Uani 1.00 d . . .
N1 N 0.2511(4) 0.1963(4) 0.4635(3) 0.032(2) Uani 1.00 d . . .
N2 N 0.1956(5) 0.5601(4) 0.9414(3) 0.037(2) Uani 1.00 d . . .
C1 C 0.2147(5) 0.2105(5) 0.5292(4) 0.023(2) Uani 1.00 d . . .
C2 C 0.3051(6) 0.1813(6) 0.3863(4) 0.038(2) Uani 1.00 d . . .
C3 C 0.313(1) 0.2730(9) 0.3451(7) 0.112(5) Uani 1.00 d . . .
C4 C 0.2366(7) 0.0644(7) 0.3181(5) 0.061(3) Uani 1.00 d . . .
C5 C 0.4236(7) 0.1893(7) 0.4216(5) 0.061(3) Uani 1.00 d . . .
C6 C 0.2664(6) 0.1756(5) 0.8101(4) 0.035(2) Uani 1.00 d . . .
C7 C 0.3329(6) 0.3030(6) 0.8583(4) 0.041(2) Uani 1.00 d . . .
C8 C 0.3250(8) 0.1061(7) 0.8430(5) 0.068(3) Uani 1.00 d . . .
C9 C 0.1733(5) -0.0143(5) 0.6387(4) 0.029(2) Uani 1.00 d . . .
C10 C 0.0551(6) -0.0596(5) 0.6612(5) 0.039(2) Uani 1.00 d . . .
C11 C 0.1654(6) -0.0525(5) 0.5358(4) 0.039(2) Uani 1.00 d . . .
C12 C 0.4624(5) 0.2413(5) 0.6683(4) 0.026(2) Uani 1.00 d . . .
C13 C 0.4670(5) 0.3489(5) 0.6772(4) 0.027(2) Uani 1.00 d . . .
C14 C 0.5695(6) 0.4324(5) 0.6789(4) 0.034(2) Uani 1.00 d . . .
C15 C 0.6649(6) 0.4085(5) 0.6715(4) 0.036(2) Uani 1.00 d . . .
C16 C 0.6608(5) 0.3010(5) 0.6623(4) 0.030(2) Uani 1.00 d . . .
C17 C 0.5579(5) 0.2145(5) 0.6592(4) 0.026(2) Uani 1.00 d . . .
C18 C 0.7661(6) 0.2777(6) 0.6549(5) 0.046(2) Uani 1.00 d . . .
C19 C 0.5472(6) 0.0947(5) 0.6467(5) 0.040(2) Uani 1.00 d . . .
C20 C 0.1689(5) 0.5160(5) 0.8633(4) 0.030(2) Uani 1.00 d . . .
C21 C 0.2408(7) 0.6114(6) 1.0397(4) 0.047(2) Uani 1.00 d . . .
C22 C 0.298(2) 0.7351(8) 1.0627(7) 0.187(6) Uani 1.00 d . . .
C23 C 0.1456(10) 0.578(1) 1.0873(6) 0.154(5) Uani 1.00 d . . .
C24 C 0.3256(10) 0.5648(10) 1.0654(6) 0.105(4) Uani 1.00 d . . .
C25 C 0.2328(5) 0.6005(5) 0.6021(4) 0.031(2) Uani 1.00 d . . .
C26 C 0.3221(6) 0.5499(5) 0.5893(4) 0.038(2) Uani 1.00 d . . .
C27 C 0.2722(6) 0.7168(6) 0.5850(5) 0.049(2) Uani 1.00 d . . .
C28 C 0.0959(6) 0.6791(5) 0.7181(4) 0.034(2) Uani 1.00 d . . .
C29 C -0.0121(6) 0.6095(5) 0.6428(5) 0.042(2) Uani 1.00 d . . .
C30 C 0.0660(8) 0.7025(7) 0.8122(5) 0.071(3) Uani 1.00 d . . .
C31 C 0.4077(5) 0.7204(5) 0.8209(4) 0.027(2) Uani 1.00 d . . .
C32 C 0.4292(5) 0.6258(5) 0.8232(4) 0.029(2) Uani 1.00 d . . .
C33 C 0.5381(6) 0.6427(5) 0.8635(4) 0.032(2) Uani 1.00 d . . .
C34 C 0.6213(5) 0.7507(5) 0.8999(4) 0.033(2) Uani 1.00 d . . .
C35 C 0.5993(5) 0.8461(5) 0.8981(4) 0.030(2) Uani 1.00 d . . .
C36 C 0.4909(5) 0.8304(5) 0.8580(4) 0.026(2) Uani 1.00 d . . .
C37 C 0.6927(6) 0.9633(5) 0.9396(4) 0.039(2) Uani 1.00 d . . .
C38 C 0.4637(6) 0.9296(5) 0.8528(4) 0.038(2) Uani 1.00 d . . .
C39 C 0.0456(8) 0.0792(8) 1.0867(7) 0.074(3) Uani 1.00 d . . .
C40 C 0.0370(8) 0.1175(9) 1.0073(8) 0.087(4) Uani 1.00 d . . .
C41 C -0.0067(8) 0.041(1) 0.9210(8) 0.091(4) Uani 1.00 d . . .
C42 C 0.076(1) 0.238(1) 1.007(1) 0.058(4) Uiso 0.50 d P . .
H1 H 0.3565 0.3452 0.3896 0.1343 Uiso 1.00 calc . . .
H2 H 0.3478 0.2641 0.2941 0.1343 Uiso 1.00 calc . . .
H3 H 0.2379 0.2680 0.3255 0.1343 Uiso 1.00 calc . . .
H4 H 0.1616 0.0575 0.2972 0.0735 Uiso 1.00 calc . . .
H5 H 0.2723 0.0537 0.2674 0.0735 Uiso 1.00 calc . . .
H6 H 0.2328 0.0084 0.3466 0.0735 Uiso 1.00 calc . . .
H7 H 0.4169 0.1319 0.4492 0.0729 Uiso 1.00 calc . . .
H8 H 0.4609 0.1789 0.3720 0.0729 Uiso 1.00 calc . . .
H9 H 0.4669 0.2619 0.4657 0.0729 Uiso 1.00 calc . . .
H10 H 0.1943 0.1553 0.8268 0.0418 Uiso 1.00 calc . . .
H11 H 0.3421 0.3184 0.9228 0.0492 Uiso 1.00 calc . . .
H12 H 0.4058 0.3268 0.8430 0.0492 Uiso 1.00 calc . . .
H13 H 0.2921 0.3432 0.8393 0.0492 Uiso 1.00 calc . . .
H14 H 0.2798 0.0273 0.8137 0.0814 Uiso 1.00 calc . . .
H15 H 0.3982 0.1249 0.8281 0.0814 Uiso 1.00 calc . . .
H16 H 0.3332 0.1231 0.9075 0.0814 Uiso 1.00 calc . . .
H17 H 0.2201 -0.0433 0.6665 0.0351 Uiso 1.00 calc . . .
H18 H 0.0622 -0.0353 0.7257 0.0469 Uiso 1.00 calc . . .
H19 H 0.0074 -0.0312 0.6336 0.0469 Uiso 1.00 calc . . .
H20 H 0.0225 -0.1403 0.6382 0.0469 Uiso 1.00 calc . . .
H21 H 0.1337 -0.1332 0.5127 0.0465 Uiso 1.00 calc . . .
H22 H 0.1179 -0.0247 0.5071 0.0465 Uiso 1.00 calc . . .
H23 H 0.2395 -0.0235 0.5234 0.0465 Uiso 1.00 calc . . .
H24 H 0.4010 0.3648 0.6821 0.0324 Uiso 1.00 calc . . .
H25 H 0.5747 0.5071 0.6852 0.0406 Uiso 1.00 calc . . .
H26 H 0.7348 0.4673 0.6727 0.0432 Uiso 1.00 calc . . .
H27 H 0.7944 0.2699 0.7108 0.0554 Uiso 1.00 calc . . .
H28 H 0.7478 0.2094 0.6062 0.0554 Uiso 1.00 calc . . .
H29 H 0.8226 0.3390 0.6432 0.0554 Uiso 1.00 calc . . .
H30 H 0.5237 0.0733 0.6980 0.0486 Uiso 0.50 calc P . .
H31 H 0.4923 0.0445 0.5925 0.0486 Uiso 0.50 calc P . .
H32 H 0.6190 0.0911 0.6421 0.0486 Uiso 0.50 calc P . .
H33 H 0.3260 0.7685 1.1271 0.2240 Uiso 1.00 calc . . .
H34 H 0.3604 0.7531 1.0326 0.2240 Uiso 1.00 calc . . .
H35 H 0.2458 0.7639 1.0432 0.2240 Uiso 1.00 calc . . .
H36 H 0.1738 0.6120 1.1517 0.1853 Uiso 1.00 calc . . .
H37 H 0.0897 0.6038 1.0685 0.1853 Uiso 1.00 calc . . .
H38 H 0.1121 0.4979 1.0724 0.1853 Uiso 1.00 calc . . .
H39 H 0.2885 0.4845 1.0495 0.1259 Uiso 1.00 calc . . .
H40 H 0.3855 0.5837 1.0334 0.1259 Uiso 1.00 calc . . .
H41 H 0.3561 0.5968 1.1295 0.1259 Uiso 1.00 calc . . .
H42 H 0.1666 0.5505 0.5558 0.0370 Uiso 1.00 calc . . .
H43 H 0.2958 0.4786 0.5999 0.0458 Uiso 1.00 calc . . .
H44 H 0.3341 0.5396 0.5286 0.0458 Uiso 1.00 calc . . .
H45 H 0.3918 0.6002 0.6316 0.0458 Uiso 1.00 calc . . .
H46 H 0.3411 0.7685 0.6277 0.0592 Uiso 1.00 calc . . .
H47 H 0.2848 0.7074 0.5245 0.0592 Uiso 1.00 calc . . .
H48 H 0.2150 0.7458 0.5925 0.0592 Uiso 1.00 calc . . .
H49 H 0.1345 0.7497 0.7085 0.0410 Uiso 1.00 calc . . .
H50 H -0.0600 0.6499 0.6453 0.0501 Uiso 1.00 calc . . .
H51 H 0.0082 0.5967 0.5847 0.0501 Uiso 1.00 calc . . .
H52 H -0.0516 0.5385 0.6517 0.0501 Uiso 1.00 calc . . .
H53 H 0.1341 0.7461 0.8580 0.0850 Uiso 1.00 calc . . .
H54 H 0.0187 0.7435 0.8148 0.0850 Uiso 1.00 calc . . .
H55 H 0.0267 0.6324 0.8224 0.0850 Uiso 1.00 calc . . .
H56 H 0.3707 0.5514 0.7978 0.0352 Uiso 1.00 calc . . .
H57 H 0.5549 0.5794 0.8658 0.0385 Uiso 1.00 calc . . .
H58 H 0.6956 0.7613 0.9270 0.0392 Uiso 1.00 calc . . .
H59 H 0.7604 0.9578 0.9642 0.0470 Uiso 1.00 calc . . .
H60 H 0.7067 0.9990 0.8937 0.0470 Uiso 1.00 calc . . .
H61 H 0.6701 1.0070 0.9871 0.0470 Uiso 1.00 calc . . .
H62 H 0.4755 0.9791 0.9130 0.0458 Uiso 1.00 calc . . .
H63 H 0.5120 0.9697 0.8195 0.0458 Uiso 1.00 calc . . .
H64 H 0.3862 0.9029 0.8226 0.0458 Uiso 1.00 calc . . .
H65 H 0.4724 0.0492 0.6503 0.0484 Uiso 0.50 calc P . .
H66 H 0.5611 0.0640 0.5884 0.0484 Uiso 0.50 calc P . .
H67 H 0.6014 0.0953 0.6934 0.0484 Uiso 0.50 calc P . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
RH1 CL1 2.409(2) . . yes
RH1 CL2 2.438(1) . . yes
RH1 P1 2.165(1) . . yes
RH1 C1 1.865(6) . . yes
H24 RH1 2.984 . . no
RH2 CL1 2.446(1) . . yes
RH2 CL2 2.388(1) . . yes
RH2 P2 2.164(2) . . yes
RH2 C20 1.870(6) . . yes
H56 RH2 2.918 . . no
P1 O1 1.642(4) . . yes
P1 C6 1.831(6) . . yes
P1 C9 1.841(6) . . yes
P2 O2 1.653(4) . . yes
P2 C25 1.832(6) . . yes
P2 C28 1.826(6) . . yes
O1 C12 1.382(7) . . yes
O2 C31 1.392(7) . . yes
N1 C1 1.159(7) . . yes
N1 C2 1.444(8) . . yes
N2 C20 1.152(7) . . yes
N2 C21 1.454(8) . . yes
C2 C3 1.497(9) . . yes
C2 C4 1.510(10) . . yes
C2 C5 1.52(1) . . yes
C6 C7 1.526(9) . . yes
C6 C8 1.535(8) . . yes
C9 C10 1.531(9) . . yes
C9 C11 1.519(9) . . yes
C12 C13 1.381(8) . . yes
C12 C17 1.406(8) . . yes
C13 C14 1.376(8) . . yes
C14 C15 1.381(9) . . yes
C15 C16 1.381(8) . . yes
C16 C17 1.392(8) . . yes
C16 C18 1.502(9) . . yes
C17 C19 1.508(8) . . yes
C21 C22 1.47(1) . . yes
C21 C23 1.48(1) . . yes
C21 C24 1.50(1) . . yes
C25 C26 1.531(9) . . yes
C25 C27 1.547(8) . . yes
C28 C29 1.528(9) . . yes
C28 C30 1.523(10) . . yes
C31 C32 1.391(7) . . yes
C31 C36 1.389(8) . . yes
C32 C33 1.390(8) . . yes
C33 C34 1.370(8) . . yes
C34 C35 1.404(8) . . yes
C35 C36 1.387(8) . . yes
C35 C37 1.503(8) . . yes
C36 C38 1.503(8) . . yes
C39 C40 1.46(1) . . yes
C39 C41 1.46(1) . 2_557 yes
C40 C41 1.36(1) . . yes
C40 C42 1.50(2) . . yes
C3 H1 0.950 . . no
C3 H2 0.950 . . no
C3 H3 0.950 . . no
C4 H4 0.950 . . no
C4 H5 0.950 . . no
C4 H6 0.950 . . no
C5 H7 0.950 . . no
C5 H8 0.950 . . no
C5 H9 0.950 . . no
C6 H10 0.950 . . no
C7 H11 0.950 . . no
C7 H12 0.950 . . no
C7 H13 0.950 . . no
C8 H14 0.950 . . no
C8 H15 0.950 . . no
C8 H16 0.950 . . no
C9 H17 0.950 . . no
C10 H18 0.950 . . no
C10 H19 0.950 . . no
C10 H20 0.950 . . no
C11 H21 0.950 . . no
C11 H22 0.950 . . no
C11 H23 0.950 . . no
C13 H24 0.950 . . no
C14 H25 0.950 . . no
C15 H26 0.950 . . no
C18 H27 0.950 . . no
C18 H28 0.950 . . no
C18 H29 0.950 . . no
C19 H30 0.951 . . no
C19 H31 0.948 . . no
C19 H32 0.950 . . no
C19 H65 0.950 . . no
C19 H66 0.950 . . no
C19 H67 0.950 . . no
C22 H33 0.950 . . no
C22 H34 0.950 . . no
C22 H35 0.950 . . no
C23 H36 0.950 . . no
C23 H37 0.950 . . no
C23 H38 0.950 . . no
C24 H39 0.950 . . no
C24 H40 0.950 . . no
C24 H41 0.950 . . no
C25 H42 0.950 . . no
C26 H43 0.950 . . no
C26 H44 0.950 . . no
C26 H45 0.950 . . no
C27 H46 0.950 . . no
C27 H47 0.950 . . no
C27 H48 0.950 . . no
C28 H49 0.950 . . no
C29 H50 0.950 . . no
C29 H51 0.950 . . no
C29 H52 0.950 . . no
C30 H53 0.950 . . no
C30 H54 0.950 . . no
C30 H55 0.950 . . no
C32 H56 0.950 . . no
C33 H57 0.950 . . no
C34 H58 0.950 . . no
C37 H59 0.950 . . no
C37 H60 0.950 . . no
C37 H61 0.950 . . no
C38 H62 0.950 . . no
C38 H63 0.950 . . no
C38 H64 0.950 . . no
