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#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/04/7050484.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_7050484
loop_
_publ_author_name
'Cameron Jones'
'Stephen Bruce'
'David E. Hibbs'
'Jon Steed'
'Ryan C. Thomas'
'Thomas C. WIlliams'
_publ_section_title
;
The synthesis and structural characterisation of
2-arsa- and 2-stiba-1,3-dionato complexes of s- and p-block elements
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              466
_journal_page_last               474
_journal_paper_doi               10.1039/b210043f
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C48 H83 As Na O7'
_chemical_formula_weight         870.05
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.36(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.440(3)
_cell_length_b                   19.134(4)
_cell_length_c                   19.562(4)
_cell_measurement_temperature    100(2)
_cell_volume                     5099.1(18)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.133
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7050484
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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
As1 As 0.468037(15) 0.222603(11) 0.238464(11) 0.01982(7) Uani 1 1 d . . .
Na1 Na 0.39599(6) 0.40799(4) 0.31701(4) 0.02323(19) Uani 1 1 d . . .
O1 O 0.53495(10) 0.34823(8) 0.31806(8) 0.0235(3) Uani 1 1 d . . .
O2 O 0.31857(10) 0.31607(8) 0.25263(8) 0.0233(3) Uani 1 1 d . . .
O3 O 0.39860(12) 0.38091(9) 0.43725(8) 0.0316(4) Uani 1 1 d . . .
O4 O 0.24501(12) 0.44401(9) 0.34182(9) 0.0320(4) Uani 1 1 d . . .
O5 O 0.47488(12) 0.51716(9) 0.35512(8) 0.0302(4) Uani 1 1 d . . .
O6 O 0.34109(12) 0.49577(9) 0.22332(8) 0.0304(4) Uani 1 1 d . . .
C1 C 0.55293(15) 0.29792(11) 0.28425(11) 0.0197(4) Uani 1 1 d . . .
C2 C 0.65446(15) 0.28530(11) 0.27663(11) 0.0193(4) Uani 1 1 d . . .
C3 C 0.72751(15) 0.25293(12) 0.33277(11) 0.0211(4) Uani 1 1 d . . .
C4 C 0.81089(15) 0.22982(12) 0.31749(12) 0.0241(5) Uani 1 1 d . . .
H4 H 0.8613 0.2080 0.3558 0.029 Uiso 1 1 calc R . .
C5 C 0.82625(15) 0.23621(12) 0.25033(12) 0.0243(5) Uani 1 1 d . . .
C6 C 0.75696(15) 0.27157(12) 0.19912(11) 0.0228(4) Uani 1 1 d . . .
H6 H 0.7652 0.2788 0.1534 0.027 Uiso 1 1 calc R . .
C7 C 0.67212(15) 0.29856(11) 0.21049(11) 0.0204(4) Uani 1 1 d . . .
C8 C 0.72151(15) 0.24426(12) 0.41054(11) 0.0243(5) Uani 1 1 d . . .
C9 C 0.72437(18) 0.31651(14) 0.44482(12) 0.0337(6) Uani 1 1 d . . .
H9A H 0.7186 0.3114 0.4931 0.040 Uiso 1 1 calc R . .
H9B H 0.6697 0.3448 0.4143 0.040 Uiso 1 1 calc R . .
H9C H 0.7866 0.3395 0.4490 0.040 Uiso 1 1 calc R . .
C10 C 0.63073(17) 0.20424(13) 0.41453(12) 0.0277(5) Uani 1 1 d . . .
H10A H 0.6243 0.1601 0.3879 0.033 Uiso 1 1 calc R . .
H10B H 0.5718 0.2327 0.3930 0.033 Uiso 1 1 calc R . .
H10C H 0.6384 0.1944 0.4653 0.033 Uiso 1 1 calc R . .
C11 C 0.80738(17) 0.20262(15) 0.45717(12) 0.0350(6) Uani 1 1 d . . .
H11A H 0.8685 0.2271 0.4609 0.042 Uiso 1 1 calc R . .
H11B H 0.8074 0.1565 0.4354 0.042 Uiso 1 1 calc R . .
H11C H 0.8023 0.1971 0.5056 0.042 Uiso 1 1 calc R . .
C12 C 0.91969(17) 0.20790(13) 0.23767(13) 0.0296(5) Uani 1 1 d . . .
C13 C 0.9381(2) 0.13299(16) 0.26549(18) 0.0531(8) Uani 1 1 d . . .
H13A H 0.9950 0.1140 0.2550 0.064 Uiso 1 1 calc R . .
H13B H 0.8801 0.1044 0.2414 0.064 Uiso 1 1 calc R . .
H13C H 0.9510 0.1325 0.3179 0.064 Uiso 1 1 calc R . .
C14 C 1.00441(18) 0.25462(18) 0.27743(16) 0.0480(7) Uani 1 1 d . . .
H14A H 1.0642 0.2380 0.2695 0.058 Uiso 1 1 calc R . .
H14B H 1.0137 0.2537 0.3294 0.058 Uiso 1 1 calc R . .
H14C H 0.9904 0.3026 0.2593 0.058 Uiso 1 1 calc R . .
C15 C 0.9152(2) 0.20769(17) 0.15826(14) 0.0445(7) Uani 1 1 d . . .
H15A H 0.9073 0.2557 0.1397 0.053 Uiso 1 1 calc R . .
H15B H 0.8594 0.1793 0.1295 0.053 Uiso 1 1 calc R . .
H15C H 0.9762 0.1879 0.1548 0.053 Uiso 1 1 calc R . .
C16 C 0.60689(15) 0.34136(12) 0.14712(11) 0.0219(4) Uani 1 1 d . . .
C17 C 0.67090(16) 0.39037(12) 0.11681(12) 0.0260(5) Uani 1 1 d . . .
H17A H 0.7147 0.3620 0.0991 0.031 Uiso 1 1 calc R . .
H17B H 0.7101 0.4214 0.1555 0.031 Uiso 1 1 calc R . .
H17C H 0.6280 0.4184 0.0769 0.031 Uiso 1 1 calc R . .
C18 C 0.53222(16) 0.38941(12) 0.16562(12) 0.0253(5) Uani 1 1 d . . .
H18A H 0.4999 0.4196 0.1241 0.030 Uiso 1 1 calc R . .
H18B H 0.5667 0.4184 0.2077 0.030 Uiso 1 1 calc R . .
H18C H 0.4829 0.3607 0.1768 0.030 Uiso 1 1 calc R . .
C19 C 0.55431(16) 0.29048(12) 0.08791(11) 0.0266(5) Uani 1 1 d . . .
H19A H 0.6027 0.2631 0.0741 0.032 Uiso 1 1 calc R . .
H19B H 0.5125 0.3163 0.0457 0.032 Uiso 1 1 calc R . .
H19C H 0.5137 0.2590 0.1056 0.032 Uiso 1 1 calc R . .
C20 C 0.34166(14) 0.25670(11) 0.23932(10) 0.0189(4) Uani 1 1 d . . .
C21 C 0.26920(14) 0.19734(11) 0.21574(11) 0.0196(4) Uani 1 1 d . . .
C22 C 0.21174(14) 0.19214(11) 0.14339(11) 0.0200(4) Uani 1 1 d . . .
C23 C 0.16879(15) 0.12821(12) 0.12002(11) 0.0227(4) Uani 1 1 d . . .
H23 H 0.1292 0.1243 0.0705 0.027 Uiso 1 1 calc R . .
C24 C 0.17882(14) 0.06925(12) 0.16304(11) 0.0211(4) Uani 1 1 d . . .
C25 C 0.22719(15) 0.07808(12) 0.23483(11) 0.0219(4) Uani 1 1 d . . .
H25 H 0.2315 0.0399 0.2668 0.026 Uiso 1 1 calc R . .
C26 C 0.27056(14) 0.14101(11) 0.26306(11) 0.0203(4) Uani 1 1 d . . .
C27 C 0.19164(15) 0.25460(12) 0.09017(11) 0.0235(4) Uani 1 1 d . . .
C28 C 0.13981(16) 0.31306(13) 0.11909(12) 0.0288(5) Uani 1 1 d . . .
H28A H 0.1220 0.3516 0.0841 0.035 Uiso 1 1 calc R . .
H28B H 0.1843 0.3303 0.1655 0.035 Uiso 1 1 calc R . .
H28C H 0.0804 0.2942 0.1259 0.035 Uiso 1 1 calc R . .
C29 C 0.12447(18) 0.23411(13) 0.01662(12) 0.0334(6) Uani 1 1 d . . .
H29A H 0.1544 0.1962 -0.0025 0.040 Uiso 1 1 calc R . .
H29B H 0.1134 0.2745 -0.0160 0.040 Uiso 1 1 calc R . .
H29C H 0.0617 0.2183 0.0201 0.040 Uiso 1 1 calc R . .
C30 C 0.28429(17) 0.28326(13) 0.07656(12) 0.0290(5) Uani 1 1 d . . .
H30A H 0.3183 0.2449 0.0616 0.035 Uiso 1 1 calc R . .
H30B H 0.3283 0.3043 0.1212 0.035 Uiso 1 1 calc R . .
H30C H 0.2650 0.3187 0.0383 0.035 Uiso 1 1 calc R . .
C31 C 0.13191(16) -0.00052(12) 0.13341(12) 0.0262(5) Uani 1 1 d . . .
C32 C 0.1422(2) -0.01383(13) 0.05905(13) 0.0354(6) Uani 1 1 d . . .
H32A H 0.2119 -0.0163 0.0640 0.042 Uiso 1 1 calc R . .
H32B H 0.1111 0.0244 0.0261 0.042 Uiso 1 1 calc R . .
H32C H 0.1101 -0.0581 0.0394 0.042 Uiso 1 1 calc R . .
C33 C 0.0246(2) 0.00366(18) 0.12829(18) 0.0542(9) Uani 1 1 d . . .
H33A H -0.0085 -0.0402 0.1083 0.065 Uiso 1 1 calc R . .
H33B H -0.0071 0.0426 0.0966 0.065 Uiso 1 1 calc R . .
H33C H 0.0203 0.0113 0.1767 0.065 Uiso 1 1 calc R . .
C34 C 0.1769(2) -0.06233(14) 0.18031(14) 0.0488(8) Uani 1 1 d . . .
H34A H 0.2481 -0.0620 0.1908 0.059 Uiso 1 1 calc R . .
H34B H 0.1493 -0.1056 0.1549 0.059 Uiso 1 1 calc R . .
H34C H 0.1625 -0.0596 0.2258 0.059 Uiso 1 1 calc R . .
C35 C 0.31389(16) 0.14157(12) 0.34557(11) 0.0223(4) Uani 1 1 d . . .
C36 C 0.23735(18) 0.11194(14) 0.37937(12) 0.0314(5) Uani 1 1 d . . .
H36A H 0.1766 0.1392 0.3618 0.038 Uiso 1 1 calc R . .
H36B H 0.2643 0.1152 0.4323 0.038 Uiso 1 1 calc R . .
H36C H 0.2233 0.0629 0.3651 0.038 Uiso 1 1 calc R . .
C37 C 0.40374(16) 0.09503(12) 0.36698(12) 0.0271(5) Uani 1 1 d . . .
H37A H 0.3853 0.0481 0.3469 0.033 Uiso 1 1 calc R . .
H37B H 0.4311 0.0922 0.4199 0.033 Uiso 1 1 calc R . .
H37C H 0.4530 0.1146 0.3479 0.033 Uiso 1 1 calc R . .
C38 C 0.33977(17) 0.21418(12) 0.37907(11) 0.0266(5) Uani 1 1 d . . .
H38A H 0.3950 0.2332 0.3664 0.032 Uiso 1 1 calc R . .
H38B H 0.3581 0.2107 0.4319 0.032 Uiso 1 1 calc R . .
H38C H 0.2828 0.2451 0.3604 0.032 Uiso 1 1 calc R . .
C39 C 0.4889(2) 0.37891(17) 0.49010(14) 0.0465(7) Uani 1 1 d . . .
H39A H 0.5102 0.4266 0.5060 0.056 Uiso 1 1 calc R . .
H39B H 0.5364 0.3572 0.4707 0.056 Uiso 1 1 calc R . .
H39C H 0.4848 0.3515 0.5313 0.056 Uiso 1 1 calc R . .
C40 C 0.32656(19) 0.41523(15) 0.46120(13) 0.0376(6) Uani 1 1 d . . .
H40A H 0.3443 0.4650 0.4721 0.045 Uiso 1 1 calc R . .
H40B H 0.3225 0.3926 0.5056 0.045 Uiso 1 1 calc R . .
C41 C 0.23370(19) 0.40960(15) 0.40326(14) 0.0382(6) Uani 1 1 d . . .
H41A H 0.2163 0.3599 0.3920 0.046 Uiso 1 1 calc R . .
H41B H 0.1810 0.4321 0.4174 0.046 Uiso 1 1 calc R . .
C42 C 0.16228(18) 0.43539(16) 0.28200(14) 0.0405(6) Uani 1 1 d . . .
H42A H 0.1504 0.3854 0.2718 0.049 Uiso 1 1 calc R . .
H42B H 0.1719 0.4584 0.2401 0.049 Uiso 1 1 calc R . .
H42C H 0.1057 0.4562 0.2915 0.049 Uiso 1 1 calc R . .
C43 C 0.56656(18) 0.52921(15) 0.34283(14) 0.0370(6) Uani 1 1 d . . .
H43A H 0.5565 0.5257 0.2909 0.044 Uiso 1 1 calc R . .
H43B H 0.6146 0.4941 0.3691 0.044 Uiso 1 1 calc R . .
H43C H 0.5909 0.5760 0.3601 0.044 Uiso 1 1 calc R . .
C44 C 0.40443(17) 0.56896(13) 0.32360(13) 0.0301(5) Uani 1 1 d . . .
H44A H 0.4328 0.6156 0.3398 0.036 Uiso 1 1 calc R . .
H44B H 0.3470 0.5626 0.3400 0.036 Uiso 1 1 calc R . .
C45 C 0.37211(18) 0.56537(12) 0.24344(13) 0.0306(5) Uani 1 1 d . . .
H45A H 0.3173 0.5983 0.2220 0.037 Uiso 1 1 calc R . .
H45B H 0.4270 0.5779 0.2260 0.037 Uiso 1 1 calc R . .
C46 C 0.3068(2) 0.48835(15) 0.14802(13) 0.0394(6) Uani 1 1 d . . .
H46A H 0.2477 0.5169 0.1274 0.047 Uiso 1 1 calc R . .
H46B H 0.2910 0.4392 0.1355 0.047 Uiso 1 1 calc R . .
H46C H 0.3576 0.5038 0.1284 0.047 Uiso 1 1 calc R . .
C1S C -0.0618(3) 0.4459(2) 0.1367(2) 0.0749(11) Uani 1 1 d . . .
O1S O -0.0710(4) 0.4535(3) 0.0591(3) 0.0792(16) Uani 0.50 1 d P A 1
C2S C 0.0055(7) 0.4992(5) 0.0403(4) 0.050(3) Uani 0.50 1 d P . 1
O1SA O -0.0105(9) 0.4955(10) 0.0885(9) 0.294(11) Uani 0.50 1 d P A 2
C2SA C -0.0275(9) 0.4787(7) 0.0160(6) 0.075(3) Uani 0.50 1 d P . 2
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
As1 C1 1.911(2) . ?
As1 C20 1.943(2) . ?
Na1 O2 2.2351(17) . ?
Na1 O1 2.3036(17) . ?
Na1 O5 2.3777(19) . ?
Na1 O3 2.3967(18) . ?
Na1 O6 2.4177(18) . ?
Na1 O4 2.4830(19) . ?
Na1 C44 3.083(3) . ?
O1 C1 1.243(3) . ?
O2 C20 1.236(3) . ?
O3 C39 1.370(3) . ?
O3 C40 1.434(3) . ?
O4 C42 1.377(3) . ?
O4 C41 1.426(3) . ?
O5 C44 1.408(3) . ?
O5 C43 1.440(3) . ?
O6 C46 1.397(3) . ?
O6 C45 1.418(3) . ?
C1 C2 1.541(3) . ?
C2 C3 1.391(3) . ?
C2 C7 1.422(3) . ?
C3 C4 1.405(3) . ?
C3 C8 1.561(3) . ?
C4 C5 1.408(3) . ?
C5 C6 1.341(3) . ?
C5 C12 1.548(3) . ?
C6 C7 1.413(3) . ?
C7 C16 1.523(3) . ?
C8 C11 1.501(3) . ?
C8 C9 1.531(3) . ?
C8 C10 1.542(3) . ?
C12 C14 1.507(4) . ?
C12 C13 1.525(4) . ?
C12 C15 1.533(3) . ?
C16 C19 1.511(3) . ?
C16 C18 1.548(3) . ?
C16 C17 1.565(3) . ?
C20 C21 1.509(3) . ?
C21 C22 1.387(3) . ?
C21 C26 1.417(3) . ?
C22 C23 1.379(3) . ?
C22 C27 1.548(3) . ?
C23 C24 1.386(3) . ?
C24 C25 1.356(3) . ?
C24 C31 1.522(3) . ?
C25 C26 1.385(3) . ?
C26 C35 1.525(3) . ?
C27 C29 1.496(3) . ?
C27 C30 1.548(3) . ?
C27 C28 1.553(3) . ?
C31 C34 1.506(3) . ?
C31 C33 1.521(4) . ?
C31 C32 1.532(3) . ?
C35 C37 1.514(3) . ?
C35 C38 1.529(3) . ?
C35 C36 1.570(3) . ?
C40 C41 1.444(4) . ?
C44 C45 1.482(3) . ?
C1S O1S 1.486(7) . ?
C1S O1SA 1.67(2) . ?
O1S C2S 1.546(12) . ?
C2S C2S 1.531(17) 3_565 ?
O1SA C2SA 1.395(16) . ?
C2SA C2SA 1.42(3) 3_565 ?
