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#$Date: 2025-08-04 09:03:09 +0200 (Mon 04 de Aug de 2025) $
#$Revision: 301442 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/04/7050483.cif $
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#
# 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.
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data_7050483
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            'C46 H78 Na O6 Sb'
_chemical_formula_weight         871.82
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 121.486(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.506(3)
_cell_length_b                   10.440(2)
_cell_length_c                   19.595(3)
_cell_measurement_temperature    150(2)
_cell_volume                     4798.5(13)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.207
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7050483
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
Sb1 Sb 0.5000 0.43511(6) 0.5000 0.0206(3) Uani 1 2 d S . .
Sb2 Sb 0.5000 0.49604(11) 0.0000 0.0577(5) Uani 1 2 d S . .
Na1 Na 0.5000 0.0168(9) 0.5000 0.048(3) Uani 1 2 d S . .
Na2 Na 0.5000 0.9174(8) 0.0000 0.028(2) Uani 1 2 d S . .
O1 O 0.4418(3) 0.1805(9) 0.4905(4) 0.0170(16) Uani 1 1 d . . .
O2 O 0.4277(5) -0.055(2) 0.3706(7) 0.074(3) Uani 1 1 d U . .
O3 O 0.5589(4) -0.1325(14) 0.4752(7) 0.062(3) Uani 1 1 d U . .
O4 O 0.5580(8) 0.7496(15) 0.0127(11) 0.090(6) Uani 1 1 d . . .
O5 O 0.5761(3) 0.9936(18) 0.1299(4) 0.057(4) Uani 1 1 d . . .
O6 O 0.4440(5) 1.0822(12) 0.0093(7) 0.068(4) Uani 1 1 d U . .
C1 C 0.4401(4) 0.2969(12) 0.4956(5) 0.013(2) Uani 1 1 d U . .
C2 C 0.3910(4) 0.3622(11) 0.5000(5) 0.015(2) Uani 1 1 d . . .
C3 C 0.3952(4) 0.3712(14) 0.5753(6) 0.023(2) Uani 1 1 d . . .
C4 C 0.3613(4) 0.4620(12) 0.5852(5) 0.020(4) Uani 1 1 d . . .
H4 H 0.3640 0.4697 0.6344 0.024 Uiso 1 1 calc R . .
C5 C 0.3232(4) 0.5416(12) 0.5203(6) 0.022(2) Uani 1 1 d . . .
C6 C 0.3161(4) 0.5207(13) 0.4487(6) 0.021(3) Uani 1 1 d . . .
H6 H 0.2882 0.5673 0.4055 0.026 Uiso 1 1 calc R . .
C7 C 0.3484(3) 0.432(2) 0.4343(4) 0.0174(19) Uani 1 1 d . . .
C8 C 0.4312(5) 0.2778(14) 0.6455(6) 0.026(3) Uani 1 1 d . . .
C9 C 0.4211(6) 0.2998(17) 0.7154(6) 0.039(3) Uani 1 1 d . . .
H9A H 0.4397 0.2334 0.7546 0.058 Uiso 1 1 calc R . .
H9B H 0.3809 0.2980 0.6952 0.058 Uiso 1 1 calc R . .
H9C H 0.4364 0.3815 0.7396 0.058 Uiso 1 1 calc R . .
C10 C 0.4959(4) 0.2912(19) 0.6794(7) 0.040(4) Uani 1 1 d . . .
H10A H 0.5061 0.3802 0.6867 0.060 Uiso 1 1 calc R . .
H10B H 0.5050 0.2539 0.6426 0.060 Uiso 1 1 calc R . .
H10C H 0.5167 0.2478 0.7299 0.060 Uiso 1 1 calc R . .
C11 C 0.4134(6) 0.1389(14) 0.6190(8) 0.032(3) Uani 1 1 d . . .
H11A H 0.4086 0.1260 0.5673 0.049 Uiso 1 1 calc R . .
H11B H 0.3781 0.1216 0.6161 0.049 Uiso 1 1 calc R . .
H11C H 0.4423 0.0821 0.6570 0.049 Uiso 1 1 calc R . .
C12 C 0.2878(4) 0.6414(11) 0.5366(7) 0.021(2) Uani 1 1 d . . .
C13 C 0.3286(5) 0.7342(16) 0.6014(8) 0.037(3) Uani 1 1 d . . .
H13A H 0.3514 0.6886 0.6507 0.056 Uiso 1 1 calc R . .
H13B H 0.3071 0.7996 0.6086 0.056 Uiso 1 1 calc R . .
H13C H 0.3529 0.7730 0.5856 0.056 Uiso 1 1 calc R . .
C14 C 0.2513(5) 0.5760(16) 0.5623(7) 0.028(3) Uani 1 1 d . . .
H14A H 0.2752 0.5339 0.6126 0.041 Uiso 1 1 calc R . .
H14B H 0.2273 0.5139 0.5227 0.041 Uiso 1 1 calc R . .
H14C H 0.2280 0.6384 0.5679 0.041 Uiso 1 1 calc R . .
C15 C 0.2498(5) 0.7214(16) 0.4601(7) 0.032(3) Uani 1 1 d . . .
H15A H 0.2731 0.7606 0.4428 0.048 Uiso 1 1 calc R . .
H15B H 0.2305 0.7867 0.4715 0.048 Uiso 1 1 calc R . .
H15C H 0.2222 0.6664 0.4185 0.048 Uiso 1 1 calc R . .
C16 C 0.3292(4) 0.4149(16) 0.3444(5) 0.023(4) Uani 1 1 d . . .
C17 C 0.2646(4) 0.3876(16) 0.2973(6) 0.032(3) Uani 1 1 d . . .
H17A H 0.2448 0.4594 0.3023 0.047 Uiso 1 1 calc R . .
H17B H 0.2571 0.3124 0.3186 0.047 Uiso 1 1 calc R . .
H17C H 0.2516 0.3742 0.2419 0.047 Uiso 1 1 calc R . .
C18 C 0.3412(6) 0.5371(18) 0.3110(9) 0.033(4) Uani 1 1 d . . .
H18A H 0.3276 0.6107 0.3254 0.050 Uiso 1 1 calc R . .
H18B H 0.3220 0.5313 0.2537 0.050 Uiso 1 1 calc R . .
H18C H 0.3815 0.5452 0.3330 0.050 Uiso 1 1 calc R . .
C19 C 0.3562(6) 0.3019(19) 0.3265(8) 0.033(4) Uani 1 1 d . . .
H19A H 0.3511 0.2252 0.3490 0.049 Uiso 1 1 calc R . .
H19B H 0.3962 0.3177 0.3495 0.049 Uiso 1 1 calc R . .
H19C H 0.3382 0.2919 0.2696 0.049 Uiso 1 1 calc R . .
C20 C 0.4081(8) -0.008(3) 0.3003(15) 0.089(6) Uani 1 1 d U . .
H20A H 0.4370 -0.0116 0.2869 0.133 Uiso 1 1 calc R . .
H20B H 0.3971 0.0797 0.2994 0.133 Uiso 1 1 calc R . .
H20C H 0.3755 -0.0566 0.2621 0.133 Uiso 1 1 calc R . .
C21 C 0.3804(8) -0.113(2) 0.3834(14) 0.083(6) Uani 1 1 d U . .
H21A H 0.3603 -0.0460 0.3929 0.100 Uiso 1 1 calc R . .
H21B H 0.3530 -0.1618 0.3367 0.100 Uiso 1 1 calc R . .
C22 C 0.4124(11) -0.202(3) 0.4579(13) 0.090(7) Uani 1 1 d U . .
H22A H 0.3852 -0.2570 0.4611 0.108 Uiso 1 1 calc R . .
H22B H 0.4388 -0.2566 0.4524 0.108 Uiso 1 1 calc R . .
C23 C 0.5353(9) -0.219(3) 0.4171(15) 0.088(7) Uani 1 1 d U . .
H23A H 0.5102 -0.1773 0.3671 0.132 Uiso 1 1 calc R . .
H23B H 0.5139 -0.2792 0.4284 0.132 Uiso 1 1 calc R . .
H23C H 0.5646 -0.2637 0.4139 0.132 Uiso 1 1 calc R . .
C24 C 0.5616(9) 0.6341(18) 0.0083(12) 0.057(5) Uani 1 1 d . . .
C25 C 0.6091(7) 0.5687(16) 0.0041(11) 0.056(5) Uani 1 1 d . . .
C26 C 0.6047(6) 0.5656(16) -0.0747(9) 0.044(4) Uani 1 1 d . . .
C27 C 0.6392(7) 0.4737(17) -0.0797(10) 0.049(5) Uani 1 1 d . . .
H27 H 0.6357 0.4649 -0.1293 0.058 Uiso 1 1 calc R . .
C28 C 0.6763(7) 0.3973(14) -0.0227(9) 0.043(4) Uani 1 1 d . . .
C29 C 0.6845(7) 0.4144(16) 0.0544(9) 0.046(5) Uani 1 1 d . . .
H29 H 0.7119 0.3659 0.0970 0.055 Uiso 1 1 calc R . .
C30 C 0.6518(6) 0.504(2) 0.0681(10) 0.046(4) Uani 1 1 d . . .
C31 C 0.5681(8) 0.657(2) -0.1454(12) 0.060(5) Uani 1 1 d . . .
C32 C 0.5871(8) 0.797(2) -0.1199(11) 0.058(5) Uani 1 1 d . . .
H32A H 0.6276 0.8031 -0.0965 0.087 Uiso 1 1 calc R . .
H32B H 0.5775 0.8227 -0.0815 0.087 Uiso 1 1 calc R . .
H32C H 0.5682 0.8516 -0.1660 0.087 Uiso 1 1 calc R . .
C33 C 0.5049(8) 0.640(2) -0.1762(15) 0.087(7) Uani 1 1 d . . .
H33A H 0.4948 0.5515 -0.1880 0.131 Uiso 1 1 calc R . .
H33B H 0.4827 0.6902 -0.2238 0.131 Uiso 1 1 calc R . .
H33C H 0.4972 0.6682 -0.1360 0.131 Uiso 1 1 calc R . .
C34 C 0.5763(8) 0.635(2) -0.2142(11) 0.071(5) Uani 1 1 d . . .
H34A H 0.6136 0.6632 -0.2001 0.106 Uiso 1 1 calc R . .
H34B H 0.5480 0.6817 -0.2600 0.106 Uiso 1 1 calc R . .
H34C H 0.5725 0.5450 -0.2266 0.106 Uiso 1 1 calc R . .
C35 C 0.7114(9) 0.295(2) -0.0331(11) 0.062(5) Uani 1 1 d . . .
C36 C 0.6699(8) 0.201(2) -0.1023(13) 0.079(6) Uani 1 1 d U . .
H36A H 0.6552 0.1385 -0.0816 0.119 Uiso 1 1 calc R . .
H36B H 0.6904 0.1578 -0.1231 0.119 Uiso 1 1 calc R . .
H36C H 0.6389 0.2486 -0.1443 0.119 Uiso 1 1 calc R . .
C37 C 0.7489(9) 0.365(2) -0.0625(13) 0.073(6) Uani 1 1 d . . .
H37A H 0.7769 0.4183 -0.0203 0.109 Uiso 1 1 calc R . .
H37B H 0.7246 0.4169 -0.1085 0.109 Uiso 1 1 calc R . .
H37C H 0.7677 0.3021 -0.0765 0.109 Uiso 1 1 calc R . .
C38 C 0.7523(10) 0.224(2) 0.0403(14) 0.081(7) Uani 1 1 d . . .
H38A H 0.7784 0.2835 0.0800 0.122 Uiso 1 1 calc R . .
H38B H 0.7732 0.1641 0.0281 0.122 Uiso 1 1 calc R . .
H38C H 0.7320 0.1790 0.0604 0.122 Uiso 1 1 calc R . .
C39 C 0.6695(7) 0.5222(17) 0.1535(11) 0.053(5) Uani 1 1 d . . .
C40 C 0.7364(7) 0.543(2) 0.2049(10) 0.061(5) Uani 1 1 d . . .
H40A H 0.7457 0.6232 0.1901 0.091 Uiso 1 1 calc R . .
H40B H 0.7550 0.4745 0.1950 0.091 Uiso 1 1 calc R . .
H40C H 0.7489 0.5451 0.2607 0.091 Uiso 1 1 calc R . .
C41 C 0.6576(10) 0.402(2) 0.1847(12) 0.067(7) Uani 1 1 d . . .
H41A H 0.6816 0.3342 0.1859 0.101 Uiso 1 1 calc R . .
H41B H 0.6184 0.3783 0.1504 0.101 Uiso 1 1 calc R . .
H41C H 0.6653 0.4169 0.2379 0.101 Uiso 1 1 calc R . .
C42 C 0.6429(9) 0.636(2) 0.1711(13) 0.068(6) Uani 1 1 d . . .
H42A H 0.6436 0.7098 0.1423 0.102 Uiso 1 1 calc R . .
H42B H 0.6643 0.6538 0.2275 0.102 Uiso 1 1 calc R . .
H42C H 0.6042 0.6162 0.1546 0.102 Uiso 1 1 calc R . .
C43 C 0.5914(6) 0.931(2) 0.2068(6) 0.043(3) Uani 1 1 d . . .
H43A H 0.6177 0.8623 0.2176 0.065 Uiso 1 1 calc R . .
H43B H 0.5576 0.8975 0.2031 0.065 Uiso 1 1 calc R . .
H43C H 0.6088 0.9927 0.2493 0.065 Uiso 1 1 calc R . .
C44 C 0.6183(5) 1.0464(16) 0.1278(8) 0.047(4) Uani 1 1 d . . .
H44A H 0.6463 0.9807 0.1382 0.056 Uiso 1 1 calc R . .
H44B H 0.6364 1.1085 0.1709 0.056 Uiso 1 1 calc R . .
C45 C 0.6032(6) 1.109(2) 0.0549(9) 0.062(4) Uani 1 1 d U . .
H45A H 0.6034 1.2000 0.0639 0.075 Uiso 1 1 calc R . .
H45B H 0.6335 1.0920 0.0446 0.075 Uiso 1 1 calc R . .
C46 C 0.4614(6) 1.1539(15) 0.0823(8) 0.046(4) Uani 1 1 d . . .
H46A H 0.4970 1.1963 0.0995 0.069 Uiso 1 1 calc R . .
H46B H 0.4660 1.0962 0.1234 0.069 Uiso 1 1 calc R . .
H46C H 0.4328 1.2165 0.0722 0.069 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
Sb1 C1 2.156(11) . ?
Sb1 C1 2.156(11) 2_656 ?
Sb2 C24 2.17(2) . ?
Sb2 C24 2.17(2) 2_655 ?
Na1 O1 2.282(12) 2_656 ?
Na1 O1 2.282(12) . ?
Na1 O2 2.381(12) . ?
Na1 O2 2.381(12) 2_656 ?
Na1 O3 2.474(16) . ?
Na1 O3 2.474(16) 2_656 ?
Na1 C22 3.10(3) . ?
Na1 C22 3.10(3) 2_656 ?
Na2 O4 2.294(18) 2_655 ?
Na2 O4 2.294(18) . ?
Na2 O6 2.379(12) 2_655 ?
Na2 O6 2.379(12) . ?
Na2 O5 2.434(10) . ?
Na2 O5 2.434(10) 2_655 ?
O1 C1 1.222(16) . ?
O2 C20 1.29(3) . ?
O2 C21 1.57(3) . ?
O3 C23 1.33(3) . ?
O3 C22 1.34(3) 2_656 ?
O4 C24 1.22(3) . ?
O5 C44 1.305(18) . ?
O5 C43 1.488(18) . ?
O6 C45 1.280(19) 2_655 ?
O6 C46 1.456(16) . ?
C1 C2 1.557(13) . ?
C2 C7 1.410(16) . ?
C2 C3 1.422(14) . ?
C3 C4 1.412(17) . ?
C3 C8 1.550(15) . ?
C4 C5 1.421(15) . ?
C5 C6 1.329(15) . ?
C5 C12 1.568(15) . ?
C6 C7 1.41(2) . ?
C7 C16 1.565(12) . ?
C8 C11 1.53(2) . ?
C8 C10 1.546(15) . ?
C8 C9 1.550(15) . ?
C12 C14 1.503(16) . ?
C12 C13 1.524(17) . ?
C12 C15 1.549(16) . ?
C16 C19 1.53(2) . ?
C16 C17 1.543(13) . ?
C16 C18 1.55(2) . ?
C21 C22 1.56(3) . ?
C22 O3 1.34(3) 2_656 ?
C24 C25 1.51(3) . ?
C25 C30 1.37(3) . ?
C25 C26 1.49(2) . ?
C26 C27 1.39(2) . ?
C26 C31 1.55(3) . ?
C27 C28 1.32(2) . ?
C28 C29 1.418(18) . ?
C28 C35 1.53(2) . ?
C29 C30 1.41(2) . ?
C30 C39 1.49(2) . ?
C31 C34 1.50(2) . ?
C31 C33 1.52(3) . ?
C31 C32 1.54(3) . ?
C35 C38 1.48(3) . ?
C35 C36 1.58(3) . ?
C35 C37 1.60(2) . ?
C39 C41 1.50(2) . ?
C39 C42 1.53(3) . ?
C39 C40 1.59(2) . ?
C44 C45 1.42(2) . ?
C45 O6 1.280(19) 2_655 ?
