#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/05/4100552.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_4100552
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            'C58 H55 F O P3 Rh'
_chemical_formula_weight         982.84
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.702(6)
_cell_length_b                   22.373(13)
_cell_length_c                   22.947(13)
_cell_measurement_temperature    293(2)
_cell_volume                     4981(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.311
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_database_code               4100552
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -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 0.02421(6) 0.07369(3) 0.35354(3) 0.03284(19) Uani 1 1 d . . .
P1 P 0.1053(2) 0.12986(9) 0.42580(11) 0.0347(6) Uani 1 1 d . . .
P2 P -0.0265(3) -0.00463(9) 0.29079(10) 0.0349(6) Uani 1 1 d . . .
P3 P 0.0028(2) 0.15424(9) 0.29015(10) 0.0353(6) Uani 1 1 d . . .
F1 F 0.1186(5) 0.20102(17) 0.4132(2) 0.0411(13) Uani 1 1 d . . .
C1 C 0.0150(9) 0.1357(3) 0.4938(3) 0.036(2) Uani 1 1 d . . .
C2 C -0.0750(10) 0.1842(4) 0.5054(4) 0.049(3) Uani 1 1 d . . .
H2A H -0.0828 0.2139 0.4772 0.059 Uiso 1 1 calc R . .
C3 C -0.1512(9) 0.1903(4) 0.5552(4) 0.047(3) Uani 1 1 d . . .
H3A H -0.2029 0.2246 0.5620 0.057 Uiso 1 1 calc R . .
C4 C -0.1493(9) 0.1445(5) 0.5947(5) 0.053(3) Uani 1 1 d . . .
H4A H -0.2049 0.1458 0.6277 0.064 Uiso 1 1 calc R . .
C5 C -0.0620(9) 0.0955(4) 0.5846(4) 0.052(3) Uani 1 1 d . . .
H5A H -0.0581 0.0647 0.6119 0.062 Uiso 1 1 calc R . .
C6 C 0.0175(10) 0.0922(3) 0.5353(4) 0.043(2) Uani 1 1 d . . .
H6A H 0.0749 0.0593 0.5301 0.052 Uiso 1 1 calc R . .
C7 C 0.2830(8) 0.1176(4) 0.4497(4) 0.038(2) Uani 1 1 d . . .
C8 C 0.3377(9) 0.1489(4) 0.4949(4) 0.046(3) Uani 1 1 d . . .
H8A H 0.2821 0.1752 0.5157 0.055 Uiso 1 1 calc R . .
C9 C 0.4757(10) 0.1422(3) 0.5108(4) 0.048(2) Uani 1 1 d . . .
H9A H 0.5113 0.1626 0.5427 0.058 Uiso 1 1 calc R . .
C10 C 0.5581(11) 0.1050(4) 0.4784(4) 0.059(3) Uani 1 1 d . . .
H10A H 0.6505 0.1010 0.4885 0.071 Uiso 1 1 calc R . .
C11 C 0.5080(8) 0.0735(4) 0.4318(3) 0.041(2) Uani 1 1 d . . .
H11A H 0.5654 0.0484 0.4105 0.050 Uiso 1 1 calc R . .
C12 C 0.3702(8) 0.0799(4) 0.4168(4) 0.044(2) Uani 1 1 d . . .
H12A H 0.3350 0.0592 0.3850 0.052 Uiso 1 1 calc R . .
C13 C 0.0135(10) 0.0099(3) 0.4186(4) 0.038(2) Uani 1 1 d . . .
C14 C -0.1136(9) 0.0010(4) 0.4470(4) 0.045(3) Uani 1 1 d . . .
H14A H -0.1909 0.0215 0.4337 0.054 Uiso 1 1 calc R . .
C15 C -0.1265(11) -0.0367(4) 0.4934(5) 0.054(3) Uani 1 1 d . . .
H15A H -0.2112 -0.0396 0.5122 0.065 Uiso 1 1 calc R . .
C16 C -0.0169(12) -0.0709(4) 0.5135(4) 0.060(3) Uani 1 1 d . . .
H16A H -0.0276 -0.0965 0.5451 0.072 Uiso 1 1 calc R . .
C17 C 0.1059(10) -0.0660(4) 0.4860(4) 0.051(3) Uani 1 1 d . . .
H17A H 0.1800 -0.0895 0.4976 0.061 Uiso 1 1 calc R . .
C18 C 0.1212(10) -0.0255(4) 0.4401(5) 0.055(3) Uani 1 1 d . . .
H18A H 0.2075 -0.0219 0.4229 0.066 Uiso 1 1 calc R . .
C19 C 0.0278(9) -0.0793(3) 0.3148(3) 0.0352(19) Uani 1 1 d . . .
C20 C -0.0483(9) -0.1112(3) 0.3537(5) 0.050(2) Uani 1 1 d . . .
H20A H -0.1330 -0.0958 0.3654 0.060 Uiso 1 1 calc R . .
C21 C -0.0054(12) -0.1663(4) 0.3773(4) 0.058(3) Uani 1 1 d . . .
H21A H -0.0603 -0.1867 0.4038 0.070 Uiso 1 1 calc R . .
C22 C 0.1220(11) -0.1894(4) 0.3596(5) 0.059(3) Uani 1 1 d . . .
H22A H 0.1555 -0.2246 0.3759 0.070 Uiso 1 1 calc R . .
C23 C 0.1973(11) -0.1597(5) 0.3179(5) 0.071(4) Uani 1 1 d . . .
H23A H 0.2792 -0.1765 0.3046 0.085 Uiso 1 1 calc R . .
C24 C 0.1529(9) -0.1034(4) 0.2942(4) 0.054(3) Uani 1 1 d . . .
H24A H 0.2050 -0.0834 0.2663 0.065 Uiso 1 1 calc R . .
C25 C -0.2098(9) -0.0180(4) 0.2761(4) 0.038(2) Uani 1 1 d . . .
C26 C -0.2621(9) -0.0730(4) 0.2539(4) 0.051(2) Uani 1 1 d . . .
H26A H -0.2022 -0.1047 0.2469 0.061 Uiso 1 1 calc R . .
C27 C -0.3981(9) -0.0796(5) 0.2427(4) 0.062(3) Uani 1 1 d . . .
H27A H -0.4307 -0.1156 0.2278 0.074 Uiso 1 1 calc R . .
C28 C -0.4884(11) -0.0337(4) 0.2532(4) 0.071(3) Uani 1 1 d . . .
H28A H -0.5816 -0.0389 0.2451 0.085 Uiso 1 1 calc R . .
C29 C -0.4437(9) 0.0195(4) 0.2753(5) 0.067(3) Uani 1 1 d . . .
H29A H -0.5062 0.0502 0.2823 0.081 Uiso 1 1 calc R . .
C30 C -0.3050(9) 0.0277(4) 0.2872(4) 0.048(3) Uani 1 1 d . . .
H30A H -0.2748 0.0638 0.3027 0.058 Uiso 1 1 calc R . .
C31 C 0.0484(10) 0.0002(3) 0.2181(4) 0.038(2) Uani 1 1 d . . .
C32 C -0.0103(14) -0.0188(4) 0.1675(5) 0.068(3) Uani 1 1 d . . .
H32A H -0.0985 -0.0348 0.1700 0.082 Uiso 1 1 calc R . .
C33 C 0.047(2) -0.0166(5) 0.1141(6) 0.112(6) Uani 1 1 d . . .
H33A H -0.0002 -0.0304 0.0815 0.134 Uiso 1 1 calc R . .
C34 C 0.181(2) 0.0073(6) 0.1091(7) 0.106(6) Uani 1 1 d . . .
H34A H 0.2245 0.0100 0.0731 0.128 Uiso 1 1 calc R . .
C35 C 0.2454(13) 0.0267(5) 0.1602(7) 0.090(5) Uani 1 1 d . . .
H35A H 0.3351 0.0411 0.1578 0.108 Uiso 1 1 calc R . .
C36 C 0.1809(10) 0.0254(4) 0.2145(5) 0.057(3) Uani 1 1 d . . .
H36A H 0.2243 0.0407 0.2474 0.068 Uiso 1 1 calc R . .
C37 C -0.0826(9) 0.1504(3) 0.2190(4) 0.031(2) Uani 1 1 d . . .
C38 C -0.0096(11) 0.1394(3) 0.1682(4) 0.048(3) Uani 1 1 d . . .
H38A H 0.0853 0.1345 0.1711 0.057 Uiso 1 1 calc R . .
C39 C -0.0683(11) 0.1353(4) 0.1136(5) 0.053(3) Uani 1 1 d . . .
H39A H -0.0147 0.1262 0.0812 0.063 Uiso 1 1 calc R . .
C40 C -0.2129(13) 0.1451(4) 0.1078(5) 0.067(3) Uani 1 1 d . . .
H40A H -0.2557 0.1457 0.0716 0.081 Uiso 1 1 calc R . .
C41 C -0.2855(10) 0.1537(4) 0.1581(5) 0.059(3) Uani 1 1 d . . .
H41A H -0.3809 0.1566 0.1552 0.071 Uiso 1 1 calc R . .
C42 C -0.2257(9) 0.1584(4) 0.2145(5) 0.051(3) Uani 1 1 d . . .
H42A H -0.2794 0.1665 0.2471 0.061 Uiso 1 1 calc R . .
C43 C 0.1630(8) 0.1919(4) 0.2707(4) 0.033(2) Uani 1 1 d . . .
C44 C 0.1697(10) 0.2400(4) 0.2296(4) 0.048(3) Uani 1 1 d . . .
H44A H 0.0899 0.2534 0.2114 0.058 Uiso 1 1 calc R . .
C45 C 0.2971(12) 0.2669(4) 0.2169(5) 0.066(3) Uani 1 1 d . . .
H45A H 0.3017 0.2979 0.1900 0.079 Uiso 1 1 calc R . .
C46 C 0.4168(11) 0.2470(5) 0.2445(5) 0.063(3) Uani 1 1 d . . .
H46A H 0.5005 0.2661 0.2381 0.075 Uiso 1 1 calc R . .
C47 C 0.4092(10) 0.2001(5) 0.2805(5) 0.059(3) Uani 1 1 d . . .
H47A H 0.4895 0.1846 0.2967 0.071 Uiso 1 1 calc R . .
C48 C 0.2846(9) 0.1743(4) 0.2938(4) 0.036(2) Uani 1 1 d . . .
H48A H 0.2838 0.1429 0.3203 0.044 Uiso 1 1 calc R . .
C49 C -0.1052(9) 0.2114(4) 0.3256(4) 0.040(2) Uani 1 1 d . . .
C50 C -0.0937(10) 0.2734(4) 0.3148(4) 0.050(3) Uani 1 1 d . . .
H50A H -0.0244 0.2886 0.2910 0.061 Uiso 1 1 calc R . .
C51 C -0.1896(12) 0.3109(4) 0.3410(5) 0.065(3) Uani 1 1 d . . .
H51A H -0.1799 0.3520 0.3361 0.078 Uiso 1 1 calc R . .
C52 C -0.2990(10) 0.2902(4) 0.3742(4) 0.056(3) Uani 1 1 d . . .
H52A H -0.3632 0.3168 0.3895 0.068 Uiso 1 1 calc R . .
C53 C -0.3114(10) 0.2305(4) 0.3844(4) 0.051(3) Uani 1 1 d . . .
H53A H -0.3839 0.2161 0.4069 0.061 Uiso 1 1 calc R . .
C54 C -0.2138(9) 0.1904(4) 0.3606(4) 0.049(3) Uani 1 1 d . . .
H54A H -0.2216 0.1497 0.3681 0.058 Uiso 1 1 calc R . .
O55 O 0.3883(12) 0.3118(6) 0.0586(5) 0.147(4) Uani 1 1 d . . .
C56 C 0.4962(18) 0.3464(9) 0.0707(7) 0.165(7) Uani 1 1 d . . .
H56A H 0.5546 0.3468 0.0364 0.197 Uiso 1 1 calc R . .
H56B H 0.5480 0.3267 0.1014 0.197 Uiso 1 1 calc R . .
C57 C 0.4777(16) 0.4055(5) 0.0878(7) 0.149(7) Uani 1 1 d . . .
H57A H 0.5645 0.4220 0.0998 0.223 Uiso 1 1 calc R . .
H57B H 0.4136 0.4071 0.1196 0.223 Uiso 1 1 calc R . .
H57C H 0.4423 0.4282 0.0556 0.223 Uiso 1 1 calc R . .
C58 C 0.402(3) 0.2485(8) 0.0439(11) 0.237(14) Uani 1 1 d . . .
H58A H 0.4291 0.2451 0.0033 0.284 Uiso 1 1 calc R . .
H58B H 0.4756 0.2314 0.0673 0.284 Uiso 1 1 calc R . .
C59 C 0.284(2) 0.2156(9) 0.0525(12) 0.287(19) Uani 1 1 d . . .
H59A H 0.2127 0.2303 0.0274 0.430 Uiso 1 1 calc R . .
H59B H 0.2557 0.2192 0.0924 0.430 Uiso 1 1 calc R . .
H59C H 0.3022 0.1744 0.0437 0.430 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 2.069(8) . ?
Rh1 P1 2.224(3) . ?
Rh1 P2 2.321(2) . ?
Rh1 P3 2.325(2) . ?
P1 F1 1.623(4) . ?
P1 C1 1.795(9) . ?
P1 C7 1.830(8) . ?
P2 C31 1.823(9) . ?
P2 C25 1.835(9) . ?
P2 C19 1.836(8) . ?
P3 C43 1.823(9) . ?
P3 C37 1.832(9) . ?
P3 C49 1.843(9) . ?
C1 C6 1.363(9) . ?
C1 C2 1.417(11) . ?
C2 C3 1.368(11) . ?
C3 C4 1.368(12) . ?
C4 C5 1.405(12) . ?
C5 C6 1.372(11) . ?
C7 C8 1.359(11) . ?
C7 C12 1.413(11) . ?
C8 C9 1.396(12) . ?
C9 C10 1.372(11) . ?
C10 C11 1.370(11) . ?
C11 C12 1.388(11) . ?
C13 C18 1.401(11) . ?
C13 C14 1.408(11) . ?
C14 C15 1.366(12) . ?
C15 C16 1.389(12) . ?
C16 C17 1.353(12) . ?
C17 C18 1.395(12) . ?
C19 C20 1.362(11) . ?
C19 C24 1.409(12) . ?
C20 C21 1.407(11) . ?
C21 C22 1.400(13) . ?
C22 C23 1.376(13) . ?
C23 C24 1.438(12) . ?
C25 C30 1.401(11) . ?
C25 C26 1.425(11) . ?
C26 C27 1.352(11) . ?
C27 C28 1.371(13) . ?
C28 C29 1.364(12) . ?
C29 C30 1.386(12) . ?
C31 C32 1.362(12) . ?
C31 C36 1.406(12) . ?
C32 C33 1.346(15) . ?
C33 C34 1.407(19) . ?
C34 C35 1.400(18) . ?
C35 C36 1.394(14) . ?
C37 C38 1.386(11) . ?
C37 C42 1.404(11) . ?
C38 C39 1.380(12) . ?
C39 C40 1.426(13) . ?
C40 C41 1.364(13) . ?
C41 C42 1.422(13) . ?
C43 C48 1.352(11) . ?
C43 C44 1.431(11) . ?
C44 C45 1.405(12) . ?
C45 C46 1.396(13) . ?
C46 C47 1.337(12) . ?
C47 C48 1.374(12) . ?
C49 C54 1.406(11) . ?
C49 C50 1.414(11) . ?
C50 C51 1.390(12) . ?
C51 C52 1.386(12) . ?
C52 C53 1.360(12) . ?
C53 C54 1.415(11) . ?
O55 C56 1.331(16) . ?
O55 C58 1.464(18) . ?
C56 C57 1.390(17) . ?
C58 C59 1.37(3) . ?
