#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:43:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178751 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/05/4100551.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_4100551
loop_
_publ_author_name
'Barybin, Mikhail V.'
'Chisholm, Malcolm H.'
'Dalal, Naresh S.'
'Holovics, Thomas C.'
'Patmore Nathan J.'
'Robinson, Randall E.'
'Zipse David J.'
_publ_section_title
;
 Long-Range Electronic Coupling of MM Quadruple Bonds
(M = Mo or W) Via a 2,6-azulenedicarboxylate Bridge
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C66 H57 F P3 Rh'
_chemical_formula_weight         1064.94
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.2060(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3165(7)
_cell_length_b                   19.8008(11)
_cell_length_c                   20.2300(11)
_cell_measurement_temperature    293(2)
_cell_volume                     5249.8(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.347
_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/n'
_cod_database_code               4100551
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.394565(11) 0.199915(6) 0.589507(7) 0.01800(5) Uani 1 1 d . . .
P1 P 0.25231(4) 0.24656(2) 0.53475(2) 0.02110(10) Uani 1 1 d . . .
P2 P 0.54937(4) 0.14630(2) 0.62567(2) 0.01893(10) Uani 1 1 d . . .
P3 P 0.31759(4) 0.17591(2) 0.68100(2) 0.02003(10) Uani 1 1 d . . .
F1 F 0.16650(9) 0.26555(6) 0.57812(6) 0.0292(3) Uani 1 1 d . . .
C1 C 0.17422(16) 0.19488(9) 0.47105(10) 0.0262(4) Uani 1 1 d . . .
C2 C 0.21068(17) 0.13401(10) 0.45121(10) 0.0300(4) Uani 1 1 d . . .
H2A H 0.2765 0.1201 0.4693 0.036 Uiso 1 1 calc R . .
C3 C 0.14943(19) 0.09359(10) 0.40437(11) 0.0356(5) Uani 1 1 d . . .
H3A H 0.1749 0.0532 0.3906 0.043 Uiso 1 1 calc R . .
C4 C 0.05099(19) 0.11312(11) 0.37831(12) 0.0401(6) Uani 1 1 d . . .
H4A H 0.0097 0.0857 0.3475 0.048 Uiso 1 1 calc R . .
C5 C 0.01377(18) 0.17356(12) 0.39815(12) 0.0405(5) Uani 1 1 d . . .
H5A H -0.0526 0.1868 0.3806 0.049 Uiso 1 1 calc R . .
C6 C 0.07498(17) 0.21424(11) 0.44391(12) 0.0351(5) Uani 1 1 d . . .
H6A H 0.0497 0.2550 0.4568 0.042 Uiso 1 1 calc R . .
C7 C 0.25036(14) 0.32870(9) 0.49338(10) 0.0229(4) Uani 1 1 d . . .
C8 C 0.22915(17) 0.38667(10) 0.52764(11) 0.0315(5) Uani 1 1 d . . .
H8A H 0.2158 0.3831 0.5711 0.038 Uiso 1 1 calc R . .
C9 C 0.22782(19) 0.44958(11) 0.49721(12) 0.0403(5) Uani 1 1 d . . .
H9A H 0.2125 0.4879 0.5201 0.048 Uiso 1 1 calc R . .
C10 C 0.24906(19) 0.45553(11) 0.43350(12) 0.0406(6) Uani 1 1 d . . .
H10A H 0.2478 0.4977 0.4132 0.049 Uiso 1 1 calc R . .
C11 C 0.27229(18) 0.39857(11) 0.39954(11) 0.0366(5) Uani 1 1 d . . .
H11A H 0.2885 0.4027 0.3569 0.044 Uiso 1 1 calc R . .
C12 C 0.27145(16) 0.33538(10) 0.42894(10) 0.0293(4) Uani 1 1 d . . .
H12A H 0.2851 0.2972 0.4053 0.035 Uiso 1 1 calc R . .
C13 C 0.45472(14) 0.23741(9) 0.50934(9) 0.0234(4) Uani 1 1 d . . .
C14 C 0.46446(15) 0.20356(10) 0.45074(10) 0.0267(4) Uani 1 1 d . . .
H14A H 0.4434 0.1588 0.4457 0.032 Uiso 1 1 calc R . .
C15 C 0.50456(17) 0.23426(12) 0.39923(10) 0.0342(5) Uani 1 1 d . . .
H15A H 0.5098 0.2099 0.3607 0.041 Uiso 1 1 calc R . .
C16 C 0.53672(18) 0.30071(12) 0.40489(12) 0.0393(5) Uani 1 1 d . . .
H16A H 0.5629 0.3214 0.3703 0.047 Uiso 1 1 calc R . .
C17 C 0.52920(17) 0.33590(11) 0.46293(12) 0.0355(5) Uani 1 1 d . . .
H17A H 0.5509 0.3806 0.4677 0.043 Uiso 1 1 calc R . .
C18 C 0.48950(16) 0.30481(9) 0.51397(11) 0.0277(4) Uani 1 1 d . . .
H18A H 0.4856 0.3293 0.5527 0.033 Uiso 1 1 calc R . .
C19 C 0.63773(14) 0.12905(9) 0.56719(9) 0.0208(4) Uani 1 1 d . . .
C20 C 0.66136(15) 0.06471(9) 0.54712(10) 0.0258(4) Uani 1 1 d . . .
H20A H 0.6297 0.0272 0.5620 0.031 Uiso 1 1 calc R . .
C21 C 0.73210(16) 0.05632(10) 0.50496(10) 0.0297(4) Uani 1 1 d . . .
H21A H 0.7473 0.0131 0.4916 0.036 Uiso 1 1 calc R . .
C22 C 0.78013(16) 0.11140(11) 0.48265(10) 0.0314(4) Uani 1 1 d . . .
H22A H 0.8275 0.1054 0.4544 0.038 Uiso 1 1 calc R . .
C23 C 0.75735(16) 0.17577(10) 0.50253(10) 0.0296(4) Uani 1 1 d . . .
H23A H 0.7899 0.2131 0.4880 0.036 Uiso 1 1 calc R . .
C24 C 0.68644(16) 0.18438(10) 0.54389(10) 0.0273(4) Uani 1 1 d . . .
H24A H 0.6708 0.2278 0.5565 0.033 Uiso 1 1 calc R . .
C25 C 0.63659(15) 0.19369(9) 0.68914(9) 0.0221(4) Uani 1 1 d . . .
C26 C 0.73705(16) 0.17369(10) 0.71219(10) 0.0282(4) Uani 1 1 d . . .
H26A H 0.7613 0.1340 0.6961 0.034 Uiso 1 1 calc R . .
C27 C 0.80131(18) 0.21248(12) 0.75899(11) 0.0372(5) Uani 1 1 d . . .
H27A H 0.8679 0.1984 0.7746 0.045 Uiso 1 1 calc R . .
C28 C 0.76598(19) 0.27200(12) 0.78228(11) 0.0384(5) Uani 1 1 d . . .
H28A H 0.8090 0.2979 0.8136 0.046 Uiso 1 1 calc R . .
C29 C 0.66744(19) 0.29313(11) 0.75926(11) 0.0362(5) Uani 1 1 d . . .
H29A H 0.6442 0.3334 0.7748 0.043 Uiso 1 1 calc R . .
C30 C 0.60268(16) 0.25426(9) 0.71275(10) 0.0268(4) Uani 1 1 d . . .
H30A H 0.5362 0.2687 0.6973 0.032 Uiso 1 1 calc R . .
C31 C 0.53825(14) 0.06209(9) 0.66086(9) 0.0213(4) Uani 1 1 d . . .
C32 C 0.59085(16) 0.04003(10) 0.72259(10) 0.0275(4) Uani 1 1 d . . .
H32A H 0.6354 0.0691 0.7495 0.033 Uiso 1 1 calc R . .
C33 C 0.57689(18) -0.02538(10) 0.74415(11) 0.0354(5) Uani 1 1 d . . .
H33A H 0.6113 -0.0397 0.7858 0.042 Uiso 1 1 calc R . .
C34 C 0.51200(19) -0.06933(10) 0.70387(12) 0.0376(5) Uani 1 1 d . . .
H34A H 0.5037 -0.1133 0.7183 0.045 Uiso 1 1 calc R . .
C35 C 0.45965(17) -0.04802(10) 0.64242(11) 0.0320(5) Uani 1 1 d . . .
H35A H 0.4166 -0.0777 0.6152 0.038 Uiso 1 1 calc R . .
C36 C 0.47141(15) 0.01770(9) 0.62136(10) 0.0258(4) Uani 1 1 d . . .
H36A H 0.4344 0.0324 0.5805 0.031 Uiso 1 1 calc R . .
C37 C 0.29230(15) 0.25306(9) 0.72574(9) 0.0224(4) Uani 1 1 d . . .
C38 C 0.32367(15) 0.31522(9) 0.70461(10) 0.0256(4) Uani 1 1 d . . .
H38A H 0.3560 0.3172 0.6675 0.031 Uiso 1 1 calc R . .
C39 C 0.30750(17) 0.37465(10) 0.73815(11) 0.0321(5) Uani 1 1 d . . .
H39A H 0.3293 0.4158 0.7236 0.039 Uiso 1 1 calc R . .
C40 C 0.25918(18) 0.37222(10) 0.79283(11) 0.0338(5) Uani 1 1 d . . .
H40A H 0.2474 0.4119 0.8149 0.041 Uiso 1 1 calc R . .
C41 C 0.22795(17) 0.31069(11) 0.81508(11) 0.0321(5) Uani 1 1 d . . .
H41A H 0.1953 0.3091 0.8521 0.038 Uiso 1 1 calc R . .
C42 C 0.24539(16) 0.25153(10) 0.78216(10) 0.0271(4) Uani 1 1 d . . .
H42A H 0.2256 0.2104 0.7979 0.032 Uiso 1 1 calc R . .
C43 C 0.37118(15) 0.12403(9) 0.75490(9) 0.0219(4) Uani 1 1 d . . .
C44 C 0.45194(15) 0.15038(10) 0.80097(10) 0.0263(4) Uani 1 1 d . . .
H44A H 0.4769 0.1931 0.7938 0.032 Uiso 1 1 calc R . .
C45 C 0.49571(17) 0.11402(11) 0.85724(10) 0.0316(5) Uani 1 1 d . . .
H45A H 0.5494 0.1325 0.8875 0.038 Uiso 1 1 calc R . .
C46 C 0.45979(19) 0.05042(11) 0.86853(11) 0.0366(5) Uani 1 1 d . . .
H46A H 0.4894 0.0258 0.9061 0.044 Uiso 1 1 calc R . .
C47 C 0.37974(19) 0.02372(11) 0.82368(11) 0.0386(5) Uani 1 1 d . . .
H47A H 0.3552 -0.0191 0.8312 0.046 Uiso 1 1 calc R . .
C48 C 0.33526(17) 0.06008(10) 0.76729(10) 0.0305(4) Uani 1 1 d . . .
H48A H 0.2810 0.0415 0.7376 0.037 Uiso 1 1 calc R . .
C49 C 0.19172(15) 0.13688(9) 0.65421(9) 0.0229(4) Uani 1 1 d . . .
C50 C 0.10009(16) 0.16641(10) 0.66200(10) 0.0288(4) Uani 1 1 d . . .
H50A H 0.1006 0.2062 0.6865 0.035 Uiso 1 1 calc R . .
C51 C 0.00789(17) 0.13730(11) 0.63374(12) 0.0361(5) Uani 1 1 d . . .
H51A H -0.0531 0.1583 0.6381 0.043 Uiso 1 1 calc R . .
C52 C 0.00640(17) 0.07697(12) 0.59898(11) 0.0370(5) Uani 1 1 d . . .
H52A H -0.0555 0.0569 0.5809 0.044 Uiso 1 1 calc R . .
C53 C 0.09591(18) 0.04697(11) 0.59123(11) 0.0374(5) Uani 1 1 d . . .
H53A H 0.0948 0.0063 0.5681 0.045 Uiso 1 1 calc R . .
C54 C 0.18867(16) 0.07694(10) 0.61776(10) 0.0294(4) Uani 1 1 d . . .
H54A H 0.2492 0.0568 0.6111 0.035 Uiso 1 1 calc R . .
C61 C 0.3121(2) 0.16733(14) 0.11509(16) 0.0549(7) Uani 1 1 d . . .
H61A H 0.2598 0.1791 0.1378 0.066 Uiso 1 1 calc R . .
C62 C 0.2898(2) 0.14575(13) 0.04994(17) 0.0567(7) Uani 1 1 d . . .
H62A H 0.2221 0.1433 0.0285 0.068 Uiso 1 1 calc R . .
C63 C 0.3660(2) 0.12764(12) 0.01562(15) 0.0503(7) Uani 1 1 d . . .
H63A H 0.3503 0.1138 -0.0289 0.060 Uiso 1 1 calc R . .
C64 C 0.4650(2) 0.13036(13) 0.04798(16) 0.0535(7) Uani 1 1 d . . .
H64A H 0.5171 0.1173 0.0256 0.064 Uiso 1 1 calc R . .
C65 C 0.4886(2) 0.15237(13) 0.11397(15) 0.0515(7) Uani 1 1 d . . .
H65A H 0.5562 0.1541 0.1357 0.062 Uiso 1 1 calc R . .
C66 C 0.4120(2) 0.17155(13) 0.14686(14) 0.0493(6) Uani 1 1 d . . .
H66A H 0.4276 0.1874 0.1907 0.059 Uiso 1 1 calc R . .
C55 C 0.1123(2) 0.02675(15) 0.20666(17) 0.0607(8) Uani 1 1 d . . .
H55A H 0.1768 0.0416 0.2266 0.073 Uiso 1 1 calc R . .
C56 C 0.0600(2) -0.01929(14) 0.23902(15) 0.0551(7) Uani 1 1 d . . .
H56A H 0.0896 -0.0359 0.2810 0.066 Uiso 1 1 calc R . .
C57 C -0.0347(3) -0.04053(13) 0.20970(15) 0.0553(7) Uani 1 1 d . . .
H57A H -0.0699 -0.0712 0.2320 0.066 Uiso 1 1 calc R . .
C58 C -0.0787(2) -0.01683(13) 0.14714(14) 0.0538(7) Uani 1 1 d . . .
H58A H -0.1430 -0.0319 0.1271 0.065 Uiso 1 1 calc R . .
C59 C -0.0272(2) 0.02915(13) 0.11443(15) 0.0557(7) Uani 1 1 d . . .
H59A H -0.0566 0.0455 0.0724 0.067 Uiso 1 1 calc R . .
C60 C 0.0674(2) 0.05041(14) 0.14442(17) 0.0599(8) Uani 1 1 d . . .
H60A H 0.1023 0.0815 0.1224 0.072 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 C13 2.0697(19) . ?
Rh1 P1 2.2192(5) . ?
Rh1 P3 2.3183(5) . ?
Rh1 P2 2.3189(5) . ?
P1 F1 1.6039(12) . ?
P1 C1 1.821(2) . ?
P1 C7 1.8272(18) . ?
P2 C31 1.8291(18) . ?
P2 C25 1.8302(19) . ?
P2 C19 1.8424(19) . ?
P3 C37 1.8370(19) . ?
P3 C49 1.838(2) . ?
P3 C43 1.8497(19) . ?
C1 C2 1.385(3) . ?
C1 C6 1.392(3) . ?
C2 C3 1.389(3) . ?
C3 C4 1.379(3) . ?
C4 C5 1.382(3) . ?
C5 C6 1.379(3) . ?
C7 C12 1.388(3) . ?
C7 C8 1.395(3) . ?
C8 C9 1.388(3) . ?
C9 C10 1.373(3) . ?
C10 C11 1.384(3) . ?
C11 C12 1.386(3) . ?
C13 C14 1.388(3) . ?
C13 C18 1.410(3) . ?
C14 C15 1.392(3) . ?
C15 C16 1.382(3) . ?
C16 C17 1.384(3) . ?
C17 C18 1.385(3) . ?
C19 C20 1.390(2) . ?
C19 C24 1.397(3) . ?
C20 C21 1.388(3) . ?
C21 C22 1.380(3) . ?
C22 C23 1.386(3) . ?
C23 C24 1.379(3) . ?
C25 C26 1.394(3) . ?
C25 C30 1.395(3) . ?
C26 C27 1.390(3) . ?
C27 C28 1.382(3) . ?
C28 C29 1.377(3) . ?
C29 C30 1.391(3) . ?
C31 C32 1.390(3) . ?
C31 C36 1.397(3) . ?
C32 C33 1.390(3) . ?
C33 C34 1.385(3) . ?
C34 C35 1.379(3) . ?
C35 C36 1.387(3) . ?
C37 C38 1.391(3) . ?
C37 C42 1.395(3) . ?
C38 C39 1.394(3) . ?
C39 C40 1.376(3) . ?
C40 C41 1.388(3) . ?
C41 C42 1.387(3) . ?
C43 C48 1.392(3) . ?
C43 C44 1.394(3) . ?
C44 C45 1.385(3) . ?
C45 C46 1.380(3) . ?
C46 C47 1.377(3) . ?
C47 C48 1.390(3) . ?
C49 C50 1.387(3) . ?
C49 C54 1.394(3) . ?
C50 C51 1.385(3) . ?
C51 C52 1.384(3) . ?
C52 C53 1.365(3) . ?
C53 C54 1.390(3) . ?
C61 C62 1.367(4) . ?
C61 C66 1.375(4) . ?
C62 C63 1.374(4) . ?
C63 C64 1.366(4) . ?
C64 C65 1.387(4) . ?
C65 C66 1.366(4) . ?
C55 C60 1.376(4) . ?
C55 C56 1.380(4) . ?
C56 C57 1.362(4) . ?
C57 C58 1.379(4) . ?
C58 C59 1.378(4) . ?
C59 C60 1.364(4) . ?
