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#$Date: 2018-02-05 01:16:54 +0200 (Mon, 05 Feb 2018) $
#$Revision: 206172 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/09/7100944.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_7100944
loop_
_publ_author_name
'Alan H. Cowley'
'Gregor Reeske'
_publ_section_title
;
Controlling the oxidation state of arsenic in cyclic arsenic cations
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b602017h
_journal_year                    2006
_chemical_formula_moiety         'C33 H43 As N3, As I4'
_chemical_formula_sum            'C33 H43 As2 I4 N3'
_chemical_formula_weight         1139.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                105.32(3)
_cell_angle_beta                 98.94(3)
_cell_angle_gamma                107.50(3)
_cell_formula_units_Z            2
_cell_length_a                   10.668(2)
_cell_length_b                   14.692(3)
_cell_length_c                   17.074(3)
_cell_measurement_temperature    153(2)
_cell_volume                     2380.0(11)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.590
_cod_database_code               7100944
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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
C1 C 0.6744(10) 0.5716(7) 0.8427(7) 0.038(3) Uani 1 1 d . . .
H7A H 0.7111 0.6024 0.9024 0.056 Uiso 1 1 calc R . .
H7B H 0.7061 0.5173 0.8226 0.056 Uiso 1 1 calc R . .
H7C H 0.5769 0.5455 0.8301 0.056 Uiso 1 1 calc R . .
C2 C 0.7195(10) 0.6487(8) 0.8008(7) 0.034(3) Uani 1 1 d . . .
C3 C 0.7088(10) 0.6256(7) 0.7130(7) 0.031(3) Uani 1 1 d . . .
C4 C 0.6531(10) 0.5272(8) 0.6533(7) 0.036(3) Uani 1 1 d . . .
H2 H 0.6179 0.4709 0.6693 0.043 Uiso 1 1 calc R . .
C5 C 0.6523(10) 0.5170(8) 0.5692(7) 0.035(3) Uani 1 1 d . . .
H3 H 0.6171 0.4527 0.5293 0.042 Uiso 1 1 calc R . .
C6 C 0.7029(10) 0.6007(8) 0.5436(6) 0.032(3) Uani 1 1 d . . .
H4 H 0.6994 0.5928 0.4874 0.039 Uiso 1 1 calc R . .
C7 C 0.7588(10) 0.6962(8) 0.6046(6) 0.029(3) Uani 1 1 d . . .
C8 C 0.8161(10) 0.7921(8) 0.5894(7) 0.032(3) Uani 1 1 d . . .
C9 C 0.8151(11) 0.7959(9) 0.5035(6) 0.040(3) Uani 1 1 d . . .
H9A H 0.8360 0.8645 0.5043 0.060 Uiso 1 1 calc R . .
H9B H 0.7268 0.7548 0.4666 0.060 Uiso 1 1 calc R . .
H9C H 0.8819 0.7709 0.4839 0.060 Uiso 1 1 calc R . .
C10 C 0.7991(11) 0.7886(8) 0.9292(7) 0.037(3) Uani 1 1 d . . .
C11 C 0.9284(11) 0.8130(8) 0.9830(7) 0.041(3) Uani 1 1 d . . .
C12 C 0.9468(11) 0.8543(8) 1.0683(7) 0.044(3) Uani 1 1 d . . .
H12 H 1.0298 0.8686 1.1048 0.053 Uiso 1 1 calc R . .
C13 C 0.8431(13) 0.8749(9) 1.1001(7) 0.050(3) Uani 1 1 d . . .
H13 H 0.8582 0.9029 1.1578 0.060 Uiso 1 1 calc R . .
C14 C 0.7190(12) 0.8553(9) 1.0492(6) 0.044(3) Uani 1 1 d . . .
H14 H 0.6517 0.8713 1.0721 0.053 Uiso 1 1 calc R . .
C15 C 0.6940(10) 0.8106(8) 0.9616(7) 0.032(3) Uani 1 1 d . . .
C16 C 1.0439(11) 0.7902(9) 0.9484(7) 0.047(3) Uani 1 1 d . . .
H16 H 1.0116 0.7636 0.8870 0.056 Uiso 1 1 calc R . .
C17 C 1.1700(13) 0.8838(10) 0.9710(9) 0.076(5) Uani 1 1 d . . .
H17A H 1.1447 0.9374 0.9598 0.114 Uiso 1 1 calc R . .
H17B H 1.2310 0.8691 0.9380 0.114 Uiso 1 1 calc R . .
H17C H 1.2143 0.9041 1.0296 0.114 Uiso 1 1 calc R . .
C18 C 1.0794(14) 0.7060(11) 0.9780(10) 0.075(5) Uani 1 1 d . . .
H18A H 1.1414 0.6855 0.9486 0.112 Uiso 1 1 calc R . .
H18B H 0.9977 0.6487 0.9660 0.112 Uiso 1 1 calc R . .
H18C H 1.1208 0.7324 1.0373 0.112 Uiso 1 1 calc R . .
C19 C 0.5518(10) 0.7864(9) 0.9033(7) 0.045(3) Uani 1 1 d . . .
H19 H 0.5484 0.7467 0.8465 0.054 Uiso 1 1 calc R . .
C20 C 0.5336(13) 0.8832(10) 0.9003(9) 0.067(4) Uani 1 1 d . . .
H20A H 0.4490 0.8679 0.8612 0.100 Uiso 1 1 calc R . .
H20B H 0.6071 0.9216 0.8826 0.100 Uiso 1 1 calc R . .
H20C H 0.5331 0.9220 0.9551 0.100 Uiso 1 1 calc R . .
C21 C 0.4380(11) 0.7226(10) 0.9336(9) 0.071(4) Uani 1 1 d . . .
H21A H 0.4409 0.7599 0.9897 0.106 Uiso 1 1 calc R . .
H21B H 0.4512 0.6606 0.9331 0.106 Uiso 1 1 calc R . .
H21C H 0.3514 0.7077 0.8969 0.106 Uiso 1 1 calc R . .
C22 C 0.9290(11) 0.9705(8) 0.6614(6) 0.032(3) Uani 1 1 d . . .
C23 C 1.0657(10) 1.0036(8) 0.6586(7) 0.032(3) Uani 1 1 d . . .
C24 C 1.1235(11) 1.1065(8) 0.6678(6) 0.038(3) Uani 1 1 d . . .
H24 H 1.2141 1.1323 0.6669 0.045 Uiso 1 1 calc R . .
C25 C 1.0533(11) 1.1701(8) 0.6780(7) 0.036(3) Uani 1 1 d . . .
H25 H 1.0965 1.2378 0.6845 0.043 Uiso 1 1 calc R . .
C26 C 0.9213(11) 1.1359(9) 0.6788(7) 0.039(3) Uani 1 1 d . . .
H26 H 0.8739 1.1801 0.6842 0.047 Uiso 1 1 calc R . .
C27 C 0.8561(10) 1.0372(8) 0.6715(6) 0.033(3) Uani 1 1 d . . .
C28 C 1.1484(11) 0.9354(9) 0.6508(8) 0.052(4) Uani 1 1 d . . .
H28 H 1.0853 0.8661 0.6377 0.062 Uiso 1 1 calc R . .
C29 C 1.2175(13) 0.9387(9) 0.5720(9) 0.070(4) Uani 1 1 d . . .
H29A H 1.1478 0.9203 0.5217 0.105 Uiso 1 1 calc R . .
H29B H 1.2646 0.8920 0.5648 0.105 Uiso 1 1 calc R . .
H29C H 1.2806 1.0058 0.5832 0.105 Uiso 1 1 calc R . .
C30 C 1.2553(12) 0.9613(10) 0.7338(8) 0.062(4) Uani 1 1 d . . .
H30A H 1.3212 1.0278 0.7472 0.093 Uiso 1 1 calc R . .
H30B H 1.3000 0.9130 0.7273 0.093 Uiso 1 1 calc R . .
H30C H 1.2108 0.9591 0.7784 0.093 Uiso 1 1 calc R . .
C31 C 0.7050(11) 0.9960(9) 0.6700(7) 0.042(3) Uani 1 1 d . . .
H31 H 0.6805 0.9249 0.6664 0.050 Uiso 1 1 calc R . .
C32 C 0.6159(12) 1.0011(11) 0.5915(8) 0.071(4) Uani 1 1 d . . .
H32A H 0.5220 0.9649 0.5861 0.106 Uiso 1 1 calc R . .
H32B H 0.6415 0.9713 0.5422 0.106 Uiso 1 1 calc R . .
H32C H 0.6292 1.0705 0.5975 0.106 Uiso 1 1 calc R . .
C33 C 0.6754(12) 1.0523(10) 0.7486(8) 0.063(4) Uani 1 1 d . . .
H33A H 0.7359 1.0536 0.7971 0.095 Uiso 1 1 calc R . .
H33B H 0.5831 1.0188 0.7487 0.095 Uiso 1 1 calc R . .
H33C H 0.6886 1.1203 0.7498 0.095 Uiso 1 1 calc R . .
N1 N 0.7647(7) 0.7089(6) 0.6883(5) 0.024(2) Uani 1 1 d . . .
N2 N 0.7776(8) 0.7461(6) 0.8405(5) 0.026(2) Uani 1 1 d . . .
N3 N 0.8629(8) 0.8685(6) 0.6590(5) 0.0230(19) Uani 1 1 d . . .
As1 As 0.84064(11) 0.83818(8) 0.76954(7) 0.0316(3) Uani 1 1 d . . .
As2 As 0.81410(11) 0.42918(8) 0.39101(7) 0.0371(3) Uani 1 1 d . . .
I1 I 0.57739(7) 0.27429(6) 0.35584(5) 0.0429(3) Uani 1 1 d . . .
I2 I 0.94120(8) 0.36641(6) 0.52359(5) 0.0496(3) Uani 1 1 d . . .
I3 I 0.70270(8) 0.52683(6) 0.29622(5) 0.0473(3) Uani 1 1 d . . .
I4 I 0.91968(8) 0.34482(7) 0.27947(5) 0.0552(3) Uani 1 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
C1 C2 1.495(15) . ?
C1 H7A 0.9600 . ?
C1 H7B 0.9600 . ?
C1 H7C 0.9600 . ?
C2 N2 1.310(12) . ?
C2 C3 1.424(15) . ?
C3 N1 1.395(13) . ?
C3 C4 1.413(13) . ?
C4 C5 1.402(14) . ?
C4 H2 0.9300 . ?
C5 C6 1.396(14) . ?
C5 H3 0.9300 . ?
C6 C7 1.394(14) . ?
C6 H4 0.9300 . ?
C7 N1 1.380(12) . ?
C7 C8 1.466(14) . ?
C8 N3 1.302(12) . ?
C8 C9 1.482(14) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C15 1.409(14) . ?
C10 C11 1.418(14) . ?
C10 N2 1.428(13) . ?
C11 C12 1.378(15) . ?
C11 C16 1.533(15) . ?
C12 C13 1.381(15) . ?
C12 H12 0.9300 . ?
C13 C14 1.368(15) . ?
C13 H13 0.9300 . ?
C14 C15 1.410(14) . ?
C14 H14 0.9300 . ?
C15 C19 1.561(13) . ?
C16 C17 1.515(16) . ?
C16 C18 1.575(16) . ?
C16 H16 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.506(16) . ?
C19 C21 1.544(17) . ?
C19 H19 0.9800 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.405(14) . ?
C22 C27 1.417(14) . ?
C22 N3 1.437(13) . ?
C23 C24 1.406(14) . ?
C23 C28 1.515(15) . ?
C24 C25 1.356(14) . ?
C24 H24 0.9300 . ?
C25 C26 1.348(14) . ?
C25 H25 0.9300 . ?
C26 C27 1.369(15) . ?
C26 H26 0.9300 . ?
C27 C31 1.534(15) . ?
C28 C30 1.551(16) . ?
C28 C29 1.637(17) . ?
C28 H28 0.9800 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C33 1.513(15) . ?
C31 C32 1.552(15) . ?
C31 H31 0.9800 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
N1 As1 1.877(8) . ?
N2 As1 2.080(9) . ?
N3 As1 2.083(8) . ?
As2 I4 2.5865(16) . ?
As2 I1 2.6956(18) . ?
As2 I3 2.7829(16) . ?
As2 I2 2.9519(16) . ?
