#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:43:16 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179303 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/00/4320002.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_4320002
loop_
_publ_author_name
'George E. Greco'
'Richard R. Schrock'
_publ_section_title
;
 Synthesis, Structure, and Electrochemical Studies of Molybdenum and
 Tungsten Dinitrogen, Diazenido, and Hydrazido Complexes That Contain
 Aryl-Substituted Triamidoamine Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3861
_journal_page_last               3878
_journal_paper_doi               10.1021/ic001123n
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C96 H102 Mo2 N12 Na2 O10.61'
_chemical_formula_weight         1831.52
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           167
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   13.3659(15)
_cell_length_b                   13.3659(15)
_cell_length_c                   93.012(13)
_cell_measurement_temperature    293(2)
_cell_volume                     14390(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       85
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            4662
_diffrn_reflns_theta_full        20.99
_diffrn_reflns_theta_max         20.99
_diffrn_reflns_theta_min         5.15
_exptl_absorpt_coefficient_mu    0.333
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7183
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5717
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         1632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.089
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0725P)²+52.6783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1471
_reflns_number_gt                1103
_reflns_number_total             1632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001123n_2.cif
_cod_data_source_block           C96H102Mo2N12Na2O10.61
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4320002
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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
Mo1 Mo 0.6667 0.3333 0.027246(10) 0.0484(4) Uani 1 3 d S . .
Na1 Na 0.6667 0.3333 0.0833 0.199(6) Uani 1 6 d S . .
Na2 Na 0.0000 0.0000 0.0000 0.0482(14) Uani 1 6 d S . .
N1 N 0.6667 0.3333 0.04726(14) 0.060(2) Uani 1 3 d S . .
N2 N 0.6667 0.3333 0.06011(15) 0.077(3) Uani 1 3 d S A .
N3 N 0.5268(4) 0.3523(4) 0.02374(6) 0.0525(14) Uani 1 1 d . . .
N4 N 0.6667 0.3333 0.00349(10) 0.055(2) Uani 1 3 d S . .
O1 O 0.1392(4) -0.0112(4) 0.01494(5) 0.0616(13) Uani 1 1 d . . .
O2 O 0.4772(10) 0.1439(10) 0.0833 0.198(13) Uani 0.87(5) 2 d SP A 1
O3 O 0.3333 0.6667 0.0785(6) 0.40(2) Uiso 1 3 d S . .
C1 C 0.4591(5) 0.3740(6) 0.03345(8) 0.0592(19) Uani 1 1 d . A .
C2 C 0.4297(6) 0.3162(7) 0.04649(9) 0.074(2) Uani 1 1 d . . .
H2A H 0.4543 0.2639 0.0486 0.089 Uiso 1 1 calc R A .
C3 C 0.3634(7) 0.3353(8) 0.05657(10) 0.093(3) Uani 1 1 d . A .
H3A H 0.3442 0.2962 0.0653 0.112 Uiso 1 1 calc R . .
C4 C 0.3265(7) 0.4127(10) 0.05344(13) 0.101(3) Uani 1 1 d . . .
H4A H 0.2832 0.4265 0.0601 0.121 Uiso 1 1 calc R A .
C5 C 0.3538(7) 0.4694(8) 0.04048(14) 0.096(3) Uani 1 1 d . A .
H5A H 0.3284 0.5211 0.0384 0.115 Uiso 1 1 calc R . .
C6 C 0.4194(6) 0.4497(6) 0.03049(9) 0.071(2) Uani 1 1 d . . .
H6A H 0.4368 0.4878 0.0217 0.086 Uiso 1 1 calc R A .
C7 C 0.5122(6) 0.3760(6) 0.00883(8) 0.0576(18) Uani 1 1 d . . .
H7A H 0.5570 0.4585 0.0070 0.069 Uiso 1 1 calc R . .
H7B H 0.4316 0.3508 0.0070 0.069 Uiso 1 1 calc R . .
C8 C 0.6876(6) 0.2402(6) -0.00116(8) 0.061(2) Uani 1 1 d . A .
H8A H 0.7698 0.2672 -0.0009 0.073 Uiso 1 1 calc R . .
H8B H 0.6606 0.2178 -0.0109 0.073 Uiso 1 1 calc R . .
C9 C 0.4280(13) 0.0730(14) 0.07092(14) 0.157(6) Uani 1 1 d . . .
C10A C 0.306(3) 0.009(8) 0.0755(5) 0.18(3) Uani 0.38(9) 1 d P A 2
C10 C 0.359(6) -0.032(3) 0.0746(3) 0.18(3) Uani 0.62(9) 1 d P A 1
C11 C 0.2606(6) 0.0694(6) 0.01408(8) 0.067(2) Uani 1 1 d . . .
H11A H 0.2754 0.1476 0.0155 0.081 Uiso 1 1 calc R . .
H11B H 0.2902 0.0648 0.0047 0.081 Uiso 1 1 calc R . .
C12 C 0.3162(7) 0.0390(8) 0.02534(11) 0.105(3) Uani 1 1 d . . .
H12A H 0.3488 -0.0057 0.0214 0.126 Uiso 1 1 calc R . .
H12B H 0.3776 0.1080 0.0298 0.126 Uiso 1 1 calc R . .
C13 C 0.2296(8) -0.0268(9) 0.03541(10) 0.111(3) Uani 1 1 d . . .
H13A H 0.2286 0.0221 0.0431 0.133 Uiso 1 1 calc R . .
H13B H 0.2424 -0.0859 0.0396 0.133 Uiso 1 1 calc R . .
C14 C 0.1191(6) -0.0801(7) 0.02727(9) 0.083(2) Uani 1 1 d . . .
H14A H 0.0964 -0.1587 0.0246 0.100 Uiso 1 1 calc R . .
H14B H 0.0581 -0.0816 0.0331 0.100 Uiso 1 1 calc R . .
C16 C 0.303(3) 0.556(3) 0.0874(4) 0.339(14) Uiso 1 1 d . . .
C17 C 0.332(4) 0.603(3) 0.1024(4) 0.332(15) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mo1 N3 99.23(16) . 2_655 ?
N1 Mo1 N3 99.23(16) . 3_665 ?
N3 Mo1 N3 117.48(9) 2_655 3_665 ?
N1 Mo1 N3 99.23(16) . . ?
N3 Mo1 N3 117.48(9) 2_655 . ?
N3 Mo1 N3 117.48(9) 3_665 . ?
N1 Mo1 N4 180.0 . . ?
N3 Mo1 N4 80.77(16) 2_655 . ?
N3 Mo1 N4 80.77(16) 3_665 . ?
N3 Mo1 N4 80.77(16) . . ?
N2 Na1 N2 180.0 16_544 . ?
N2 Na1 O2 89.998(1) 16_544 2_655 ?
N2 Na1 O2 90.000(1) . 2_655 ?
N2 Na1 O2 90.000(4) 16_544 . ?
N2 Na1 O2 90.000(4) . . ?
O2 Na1 O2 120.000(1) 2_655 . ?
N2 Na1 O2 90.001(1) 16_544 3_665 ?
N2 Na1 O2 90.000(1) . 3_665 ?
O2 Na1 O2 120.000(2) 2_655 3_665 ?
O2 Na1 O2 120.000(2) . 3_665 ?
O1 Na2 O1 89.50(15) 20 19 ?
O1 Na2 O1 89.50(15) 20 21 ?
O1 Na2 O1 89.50(15) 19 21 ?
O1 Na2 O1 90.51(15) 20 . ?
O1 Na2 O1 180.00(18) 19 . ?
O1 Na2 O1 90.51(15) 21 . ?
O1 Na2 O1 90.51(15) 20 3 ?
O1 Na2 O1 90.51(15) 19 3 ?
O1 Na2 O1 180.00(18) 21 3 ?
O1 Na2 O1 89.49(15) . 3 ?
O1 Na2 O1 180.00(18) 20 2 ?
O1 Na2 O1 90.51(15) 19 2 ?
O1 Na2 O1 90.51(15) 21 2 ?
O1 Na2 O1 89.49(15) . 2 ?
O1 Na2 O1 89.49(15) 3 2 ?
N2 N1 Mo1 180.0 . . ?
N1 N2 Na1 180.0 . . ?
C1 N3 C7 113.3(5) . . ?
C1 N3 Mo1 130.4(5) . . ?
C7 N3 Mo1 114.3(4) . . ?
C8 N4 C8 111.7(4) . 2_655 ?
C8 N4 C8 111.7(4) . 3_665 ?
C8 N4 C8 111.7(4) 2_655 3_665 ?
C8 N4 Mo1 107.1(4) . . ?
C8 N4 Mo1 107.1(4) 2_655 . ?
C8 N4 Mo1 107.1(4) 3_665 . ?
C14 O1 C11 108.2(5) . . ?
C14 O1 Na2 127.9(4) . . ?
C11 O1 Na2 123.0(4) . . ?
C9 O2 C9 111.6(14) 16_544 . ?
C9 O2 Na1 124.2(7) 16_544 . ?
C9 O2 Na1 124.2(7) . . ?
C16 O3 C16 95(3) 3_565 . ?
C16 O3 C16 95(3) 3_565 2_665 ?
C16 O3 C16 95(3) . 2_665 ?
C6 C1 C2 118.4(7) . . ?
C6 C1 N3 122.9(7) . . ?
C2 C1 N3 118.7(7) . . ?
C1 C2 C3 121.0(8) . . ?
C4 C3 C2 119.4(9) . . ?
C5 C4 C3 120.2(9) . . ?
C4 C5 C6 120.1(9) . . ?
C1 C6 C5 120.9(8) . . ?
N3 C7 C8 109.5(5) . 3_665 ?
N4 C8 C7 109.6(5) . 2_655 ?
C10 C9 O2 110.6(16) . . ?
C10 C9 C10A 46(2) . . ?
O2 C9 C10A 99(3) . . ?
C9 C10A C10A 91(4) . 16_544 ?
O1 C11 C12 107.1(6) . . ?
C13 C12 C11 106.2(7) . . ?
C12 C13 C14 105.7(7) . . ?
O1 C14 C13 106.4(6) . . ?
C17 C16 O3 102(4) . . ?
C17 C17 C17 60.000(4) 2_665 3_565 ?
C17 C17 C16 111.3(19) 2_665 . ?
C17 C17 C16 98(3) 3_565 . ?
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
Mo1 N1 1.862(13) . ?
Mo1 N3 2.034(5) 2_655 ?
Mo1 N3 2.034(5) 3_665 ?
Mo1 N3 2.034(5) . ?
Mo1 N4 2.209(9) . ?
Na1 N2 2.160(14) 16_544 ?
Na1 N2 2.160(14) . ?
Na1 O2 2.532(13) 2_655 ?
Na1 O2 2.532(13) . ?
Na1 O2 2.532(13) 3_665 ?
Na2 O1 2.387(4) 20 ?
Na2 O1 2.387(4) 19 ?
Na2 O1 2.387(4) 21 ?
Na2 O1 2.387(4) . ?
Na2 O1 2.387(4) 3 ?
Na2 O1 2.387(4) 2 ?
N1 N2 1.195(13) . ?
N3 C1 1.408(8) . ?
N3 C7 1.457(8) . ?
N4 C8 1.472(7) . ?
N4 C8 1.472(7) 2_655 ?
N4 C8 1.472(7) 3_665 ?
O1 C14 1.410(8) . ?
O1 C11 1.433(7) . ?
O2 C9 1.428(12) 16_544 ?
O2 C9 1.428(12) . ?
O3 C16 1.56(3) 3_565 ?
O3 C16 1.56(3) . ?
O3 C16 1.56(3) 2_665 ?
C1 C6 1.386(9) . ?
C1 C2 1.385(9) . ?
C2 C3 1.399(11) . ?
C3 C4 1.381(12) . ?
C4 C5 1.373(12) . ?
C5 C6 1.390(11) . ?
C7 C8 1.529(8) 3_665 ?
C8 C7 1.529(8) 2_655 ?
C9 C10 1.28(3) . ?
C9 C10A 1.47(4) . ?
C10A C10A 1.68(10) 16_544 ?
C11 C12 1.455(10) . ?
C12 C13 1.404(11) . ?
C13 C14 1.487(10) . ?
C16 C17 1.50(4) . ?
C17 C17 1.46(4) 2_665 ?
C17 C17 1.46(4) 3_565 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Mo1 N1 N2 -143(100) 2_655 . . . ?
N3 Mo1 N1 N2 97(100) 3_665 . . . ?
N3 Mo1 N1 N2 -23(100) . . . . ?
N4 Mo1 N1 N2 0(98) . . . . ?
Mo1 N1 N2 Na1 0(100) . . . . ?
N2 Na1 N2 N1 0(100) 16_544 . . . ?
O2 Na1 N2 N1 17(100) 2_655 . . . ?
O2 Na1 N2 N1 -103(100) . . . . ?
O2 Na1 N2 N1 137(100) 3_665 . . . ?
N1 Mo1 N3 C1 7.3(5) . . . . ?
N3 Mo1 N3 C1 112.8(6) 2_655 . . . ?
N3 Mo1 N3 C1 -98.3(6) 3_665 . . . ?
N4 Mo1 N3 C1 -172.7(5) . . . . ?
N1 Mo1 N3 C7 169.8(4) . . . . ?
N3 Mo1 N3 C7 -84.7(4) 2_655 . . . ?
N3 Mo1 N3 C7 64.3(5) 3_665 . . . ?
N4 Mo1 N3 C7 -10.2(4) . . . . ?
N1 Mo1 N4 C8 -9(100) . . . . ?
N3 Mo1 N4 C8 -16.2(3) 2_655 . . . ?
N3 Mo1 N4 C8 103.8(3) 3_665 . . . ?
N3 Mo1 N4 C8 -136.2(3) . . . . ?
N1 Mo1 N4 C8 -129(100) . . . 2_655 ?
N3 Mo1 N4 C8 -136.2(3) 2_655 . . 2_655 ?
N3 Mo1 N4 C8 -16.2(3) 3_665 . . 2_655 ?
N3 Mo1 N4 C8 103.8(3) . . . 2_655 ?
N1 Mo1 N4 C8 111(100) . . . 3_665 ?
N3 Mo1 N4 C8 103.8(3) 2_655 . . 3_665 ?
N3 Mo1 N4 C8 -136.2(3) 3_665 . . 3_665 ?
N3 Mo1 N4 C8 -16.2(3) . . . 3_665 ?
O1 Na2 O1 C14 -90.5(5) 20 . . . ?
O1 Na2 O1 C14 49(6) 19 . . . ?
O1 Na2 O1 C14 -180.0(6) 21 . . . ?
O1 Na2 O1 C14 0.0(6) 3 . . . ?
O1 Na2 O1 C14 89.5(5) 2 . . . ?
O1 Na2 O1 C11 101.5(5) 20 . . . ?
O1 Na2 O1 C11 -119(6) 19 . . . ?
O1 Na2 O1 C11 12.0(5) 21 . . . ?
O1 Na2 O1 C11 -168.0(5) 3 . . . ?
O1 Na2 O1 C11 -78.5(5) 2 . . . ?
N2 Na1 O2 C9 12.2(8) 16_544 . . 16_544 ?
N2 Na1 O2 C9 -167.8(8) . . . 16_544 ?
O2 Na1 O2 C9 102.2(8) 2_655 . . 16_544 ?
O2 Na1 O2 C9 -77.8(8) 3_665 . . 16_544 ?
N2 Na1 O2 C9 -167.7(8) 16_544 . . . ?
N2 Na1 O2 C9 12.3(8) . . . . ?
O2 Na1 O2 C9 -77.7(8) 2_655 . . . ?
O2 Na1 O2 C9 102.3(8) 3_665 . . . ?
C7 N3 C1 C6 -23.7(9) . . . . ?
Mo1 N3 C1 C6 139.0(6) . . . . ?
C7 N3 C1 C2 155.5(6) . . . . ?
Mo1 N3 C1 C2 -41.8(8) . . . . ?
C6 C1 C2 C3 -1.3(11) . . . . ?
N3 C1 C2 C3 179.5(7) . . . . ?
C1 C2 C3 C4 0.2(12) . . . . ?
C2 C3 C4 C5 0.7(13) . . . . ?
C3 C4 C5 C6 -0.5(13) . . . . ?
C2 C1 C6 C5 1.5(10) . . . . ?
N3 C1 C6 C5 -179.3(7) . . . . ?
C4 C5 C6 C1 -0.7(12) . . . . ?
C1 N3 C7 C8 -160.2(5) . . . 3_665 ?
Mo1 N3 C7 C8 34.2(6) . . . 3_665 ?
C8 N4 C8 C7 155.3(6) 2_655 . . 2_655 ?
C8 N4 C8 C7 -78.7(9) 3_665 . . 2_655 ?
Mo1 N4 C8 C7 38.3(5) . . . 2_655 ?
C9 O2 C9 C10 -23(4) 16_544 . . . ?
Na1 O2 C9 C10 157(4) . . . . ?
C9 O2 C9 C10A 23(3) 16_544 . . . ?
Na1 O2 C9 C10A -157(3) . . . . ?
C10 C9 C10A C10A 58(3) . . . 16_544 ?
O2 C9 C10A C10A -51(5) . . . 16_544 ?
C14 O1 C11 C12 6.5(8) . . . . ?
Na2 O1 C11 C12 176.6(5) . . . . ?
O1 C11 C12 C13 -20.6(10) . . . . ?
C11 C12 C13 C14 25.9(11) . . . . ?
C11 O1 C14 C13 9.2(9) . . . . ?
Na2 O1 C14 C13 -160.2(6) . . . . ?
C12 C13 C14 O1 -22.1(10) . . . . ?
C16 O3 C16 C17 -56(3) 3_565 . . . ?
C16 O3 C16 C17 39(3) 2_665 . . . ?
O3 C16 C17 C17 -11(5) . . . 2_665 ?
O3 C16 C17 C17 49(4) . . . 3_565 ?
