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#$Date: 2022-09-15 02:29:21 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/01/4100185.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_4100185
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja051576x
_journal_year                    2005
_chemical_formula_moiety         'C37 H25 I1 O2 Ru1'
_chemical_formula_sum            'C37 H25 I O2 Ru'
_chemical_formula_weight         729.54
_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                100.890(3)
_cell_angle_beta                 90.896(4)
_cell_angle_gamma                97.498(3)
_cell_formula_units_Z            2
_cell_length_a                   7.9216(4)
_cell_length_b                   10.1467(4)
_cell_length_c                   19.4333(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1519.46(12)
_exptl_crystal_density_diffrn    1.595
_cod_database_code               4100185
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_group
_atom_site_disorder_assembly
C8 C 0.8818(4) 0.8445(3) 0.25962(16) 0.0368(8) Uani 1 d . . .
C11 C 1.0850(6) 1.0905(5) 0.2591(2) 0.0659(12) Uani 1 d . . .
H11 H 1.1517 1.1731 0.2593 0.079 Uiso 1 calc R . .
C12 C 0.9393(6) 1.0538(4) 0.2179(2) 0.0625(12) Uani 1 d . . .
H12 H 0.9089 1.1115 0.1893 0.075 Uiso 1 calc R . .
C13 C 0.8364(5) 0.9340(4) 0.21744(19) 0.0489(9) Uani 1 d . . .
H13 H 0.7369 0.9118 0.1893 0.059 Uiso 1 calc R . .
C18 C 0.9634(6) 0.6788(5) 0.0379(2) 0.0780(14) Uani 1 d . . .
H18 H 1.0764 0.6938 0.0258 0.094 Uiso 1 calc R . .
C1 C 0.4127(5) 0.7488(4) 0.3422(2) 0.0597(11) Uani 1 d . . .
C2 C 0.4091(5) 0.7603(4) 0.2065(2) 0.0573(11) Uani 1 d . . .
C3 C 0.7507(4) 0.6443(3) 0.31729(15) 0.0318(7) Uani 1 d . . .
C4 C 0.6703(4) 0.5084(3) 0.29181(15) 0.0326(7) Uani 1 d . . .
C5 C 0.6632(4) 0.4859(3) 0.21561(15) 0.0316(7) Uani 1 d . . .
C6 C 0.7291(4) 0.6100(3) 0.19573(15) 0.0325(7) Uani 1 d . . .
C7 C 0.7831(4) 0.7106(3) 0.25814(15) 0.0332(8) Uani 1 d . . .
C9 C 1.0324(4) 0.8816(4) 0.29998(18) 0.0429(9) Uani 1 d . . .
H9 H 1.067 0.8232 0.3273 0.052 Uiso 1 calc R . .
C10 C 1.1324(5) 1.0049(5) 0.3001(2) 0.0568(11) Uani 1 d . . .
H10 H 1.2319 1.0293 0.3282 0.068 Uiso 1 calc R . .
C14 C 0.7599(4) 0.6328(3) 0.12319(16) 0.0376(8) Uani 1 d . . .
C15 C 0.6300(5) 0.6289(4) 0.07414(18) 0.0520(10) Uani 1 d . . .
H15 H 0.517 0.6102 0.0856 0.062 Uiso 1 calc R . .
C16 C 0.6691(7) 0.6533(5) 0.0073(2) 0.0703(13) Uani 1 d . . .
H16 H 0.5819 0.6534 -0.0253 0.084 Uiso 1 calc R . .
C17 C 0.8357(7) 0.6771(5) -0.0102(2) 0.0805(15) Uani 1 d . . .
H17 H 0.8617 0.692 -0.0548 0.097 Uiso 1 calc R . .
C19 C 0.9260(5) 0.6585(4) 0.10423(19) 0.0561(10) Uani 1 d . . .
H19 H 1.0144 0.6622 0.1369 0.067 Uiso 1 calc R . .
C20 C 0.6199(4) 0.3521(3) 0.16876(15) 0.0345(8) Uani 1 d . . .
C21 C 0.7307(5) 0.3109(4) 0.11736(18) 0.0494(9) Uani 1 d . . .
H21 H 0.8245 0.3704 0.1092 0.059 Uiso 1 calc R . .
C22 C 0.7010(7) 0.1804(4) 0.07803(19) 0.0652(12) Uani 1 d . . .
H22 H 0.7756 0.153 0.0434 0.078 Uiso 1 calc R . .
C23 C 0.5646(7) 0.0916(4) 0.0892(2) 0.0627(12) Uani 1 d . . .
H23 H 0.5472 0.004 0.063 0.075 Uiso 1 calc R . .
C24 C 0.4542(6) 0.1323(4) 0.1390(2) 0.0632(11) Uani 1 d . . .
H24 H 0.3598 0.0726 0.1464 0.076 Uiso 1 calc R . .
C25 C 0.4814(5) 0.2623(4) 0.1788(2) 0.0530(10) Uani 1 d . . .
H25 H 0.4049 0.289 0.2128 0.064 Uiso 1 calc R . .
C26 C 0.6300(4) 0.4040(3) 0.33525(15) 0.0342(7) Uani 1 d . . .
C27 C 0.7078(5) 0.2879(4) 0.32324(18) 0.0500(10) Uani 1 d . . .
H27 H 0.7822 0.2751 0.2868 0.06 Uiso 1 calc R . .
C28 C 0.6780(6) 0.1914(4) 0.3637(2) 0.0610(11) Uani 1 d . . .
H28 H 0.7317 0.114 0.3545 0.073 Uiso 1 calc R . .
C29 C 0.5689(6) 0.2084(5) 0.4181(2) 0.0627(11) Uani 1 d . . .
H29 H 0.548 0.1429 0.4456 0.075 Uiso 1 calc R . .
C30 C 0.4907(6) 0.3241(5) 0.4313(2) 0.0606(11) Uani 1 d . . .
H30 H 0.4178 0.3371 0.4683 0.073 Uiso 1 calc R . .
C31 C 0.5202(5) 0.4202(4) 0.38993(18) 0.0493(9) Uani 1 d . . .
H31 H 0.4656 0.4971 0.3989 0.059 Uiso 1 calc R . .
C32 C 0.8073(4) 0.7020(3) 0.39102(16) 0.0356(7) Uani 1 d . . .
C33 C 0.9120(5) 0.6325(4) 0.42491(17) 0.0456(9) Uani 1 d . . .
H33 H 0.9391 0.5494 0.4018 0.055 Uiso 1 calc R . .
C34 C 0.9759(5) 0.6842(4) 0.4917(2) 0.0611(11) Uani 1 d . . .
H34 H 1.0454 0.6363 0.5138 0.073 Uiso 1 calc R . .
C35 C 0.9373(5) 0.8070(5) 0.52612(19) 0.0627(12) Uani 1 d . . .
H35 H 0.9803 0.8418 0.5717 0.075 Uiso 1 calc R . .
C36 C 0.8359(5) 0.8786(4) 0.49378(18) 0.0539(10) Uani 1 d . . .
H36 H 0.8097 0.9616 0.5174 0.065 Uiso 1 calc R . .
C37 C 0.7731(4) 0.8277(4) 0.42639(17) 0.0424(8) Uani 1 d . . .
H37 H 0.7071 0.8778 0.4041 0.051 Uiso 1 calc R . .
I1 I 0.18908(3) 0.50148(3) 0.246324(17) 0.06709(12) Uani 1 d . . .
O1 O 0.3612(4) 0.8061(4) 0.39213(16) 0.0974(12) Uani 1 d . . .
O2 O 0.3554(4) 0.8241(4) 0.17100(18) 0.0903(11) Uani 1 d . . .
Ru Ru 0.50197(3) 0.65344(3) 0.262480(13) 0.03503(9) Uani 1 d . . .
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
C8 C9 1.386(5) . ?
C8 C13 1.408(5) . ?
C8 C7 1.471(5) . ?
C11 C12 1.363(6) . ?
C11 C10 1.367(6) . ?
C11 H11 0.93 . ?
C12 C13 1.371(6) . ?
C12 H12 0.93 . ?
C13 H13 0.93 . ?
C18 C17 1.362(6) . ?
C18 C19 1.373(5) . ?
C18 H18 0.93 . ?
C1 O1 1.143(4) . ?
C1 Ru 1.866(4) . ?
C2 O2 1.143(4) . ?
C2 Ru 1.879(4) . ?
C3 C4 1.434(4) . ?
C3 C7 1.448(4) . ?
C3 C32 1.480(4) . ?
C3 Ru 2.246(3) . ?
C4 C5 1.454(4) . ?
C4 C26 1.482(4) . ?
C4 Ru 2.252(3) . ?
C5 C6 1.423(5) . ?
C5 C20 1.481(4) . ?
C5 Ru 2.317(3) . ?
C6 C7 1.448(4) . ?
C6 C14 1.490(4) . ?
C6 Ru 2.276(3) . ?
C7 Ru 2.234(3) . ?
C9 C10 1.391(6) . ?
C9 H9 0.93 . ?
C10 H10 0.93 . ?
C14 C19 1.378(5) . ?
C14 C15 1.383(5) . ?
C15 C16 1.400(5) . ?
C15 H15 0.93 . ?
C16 C17 1.371(7) . ?
C16 H16 0.93 . ?
C17 H17 0.93 . ?
C19 H19 0.93 . ?
C20 C25 1.373(5) . ?
C20 C21 1.381(4) . ?
C21 C22 1.388(5) . ?
C21 H21 0.93 . ?
C22 C23 1.361(6) . ?
C22 H22 0.93 . ?
C23 C24 1.356(6) . ?
C23 H23 0.93 . ?
C24 C25 1.386(5) . ?
C24 H24 0.93 . ?
C25 H25 0.93 . ?
C26 C27 1.382(5) . ?
C26 C31 1.383(4) . ?
C27 C28 1.368(5) . ?
C27 H27 0.93 . ?
C28 C29 1.376(6) . ?
C28 H28 0.93 . ?
C29 C30 1.382(6) . ?
C29 H29 0.93 . ?
C30 C31 1.376(5) . ?
C30 H30 0.93 . ?
C31 H31 0.93 . ?
C32 C33 1.389(5) . ?
C32 C37 1.393(5) . ?
C33 C34 1.367(5) . ?
C33 H33 0.93 . ?
C34 C35 1.372(6) . ?
C34 H34 0.93 . ?
C35 C36 1.370(6) . ?
C35 H35 0.93 . ?
C36 C37 1.374(5) . ?
C36 H36 0.93 . ?
C37 H37 0.93 . ?
I1 Ru 2.7230(4) . ?
