#------------------------------------------------------------------------------
#$Date: 2023-11-23 11:33:10 +0200 (Thu, 23 Nov 2023) $
#$Revision: 287753 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/07/7010700.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_7010700
loop_
_publ_author_name
'Smith, Paul D.'
'Cooney, J. Jon A.'
'McInnes, Eric J. L.'
'Beddoes, Roy L.'
'Collison, David'
'Harben, Spencer M.'
'Helliwell, Madeleine'
'Mabbs, Frank E.'
'Mandel, Alexander'
'Powell, Annie K.'
'Garner, C. David'
_publ_section_title
;
 New molybdenum(v) analogues of Amavadin and their redox properties
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3108
_journal_paper_doi               10.1039/b102531g
_journal_year                    2001
_chemical_formula_sum            'C18 H24 Mo N2 Na O10'
_chemical_formula_weight         547.32
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      70
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_audit_creation_date             19100-08-10
_audit_creation_method           'by teXsan v1.7'
_audit_update_record             ?
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.23(1)
_cell_length_b                   30.29(1)
_cell_length_c                   11.64(1)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      37.9
_cell_measurement_theta_min      31.8
_cell_volume                     9953(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1995)'
_computing_publication_material  'teXsan (MSC, 1995)'
_computing_structure_refinement  'teXsan (MSC, 1995)'
_computing_structure_solution
; 
SHELXS86 (Sheldrick, 1985) 
;
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      -0.02446
_diffrn_orient_matrix_UB_12      0.02262
_diffrn_orient_matrix_UB_13      -0.01995
_diffrn_orient_matrix_UB_21      0.02471
_diffrn_orient_matrix_UB_22      0.02362
_diffrn_orient_matrix_UB_23      0.00323
_diffrn_orient_matrix_UB_31      0.00680
_diffrn_orient_matrix_UB_32      -0.00449
_diffrn_orient_matrix_UB_33      -0.08347
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.00000
_diffrn_reflns_av_sigmaI/netI    0.140
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2857
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         79.45
_diffrn_reflns_theta_min         2.91
_diffrn_standards_decay_%        -3.02
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.933
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_type
; 
\y scans (North,Phillips & Matthews, 1968) 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4464.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.644
_refine_ls_goodness_of_fit_obs   1.944
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1583
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_obs          0.0638
_refine_ls_shift/esd_max         0.0000
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00002|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0589
_refine_ls_wR_factor_obs         0.0532
_reflns_number_observed          1583
_reflns_number_total             2857
_reflns_observed_criterion       >2.00\s(I)
_cod_data_source_file            b102531g.txt
_cod_data_source_block           S588
_cod_depositor_comments
;
 Removing a comment line that was accidentally concatenated to the last
 value of the _geom_torsion_publ_flag data item.

 Antanas Vaitkus,
 2018-08-08

 Correcting the data name order in the GEOM_TORSION loop.

 Antanas Vaitkus,
 2018-08-08

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00002|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

2023-11-21
Z value fixed to be consistent with given formula
                 miguel
;
_cod_original_formula_units_Z            16
_cod_original_cell_volume        9956(17)
_cod_original_sg_symbol_H-M      'F d d d '
_cod_original_formula_sum        'C18 H24 N2 Mo Na O10 '
_cod_database_code               7010700
loop_
_symmetry_equiv_pos_as_xyz
' +x, +y, +z'
' +x,1/2+y,1/2+z'
'1/2+x, +y,1/2+z'
'1/2+x,1/2+y, +z'
' +x,1/4-y,1/4-z'
' +x,3/4-y,3/4-z'
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
'1/4-x, +y,1/4-z'
1/4-x,1/2+y,3/4-z
'3/4-x, +y,3/4-z'
3/4-x,1/2+y,1/4-z
'1/4-x,1/4-y, +z'
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
'3/4-x,3/4-y, +z'
' -x, -y, -z'
' -x,1/2-y,1/2-z'
'1/2-x, -y,1/2-z'
'1/2-x,1/2-y, -z'
' -x,1/4+y,1/4+z'
' -x,3/4+y,3/4+z'
1/2-x,1/4+y,3/4+z
1/2-x,3/4+y,1/4+z
'1/4+x, -y,1/4+z'
1/4+x,1/2-y,3/4+z
'3/4+x, -y,3/4+z'
3/4+x,1/2-y,1/4+z
'1/4+x,1/4+y, -z'
1/4+x,3/4+y,1/2-z
3/4+x,1/4+y,1/2-z
'3/4+x,3/4+y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_refinement_flags
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Mo(1) 0.98762(4) 0.1250 0.1250 0.0430(2) 0.500 ST Uani d ?
Na(1) 0.8750 -0.0241(1) -0.1250 0.056(1) 0.500 ST Uani d ?
O(1) 1.0421(2) 0.1677(2) 0.0889(5) 0.047(2) 1.000 . Uani d ?
O(2) 1.1040(2) 0.1801(2) -0.0205(5) 0.065(2) 1.000 . Uani d ?
O(3) 0.9679(2) 0.1394(2) -0.0359(5) 0.053(2) 1.000 . Uani d ?
O(4) 0.9245(3) 0.0177(2) -0.0229(6) 0.074(3) 1.000 . Uani d ?
O(5) 0.9441(2) 0.0724(2) 0.0971(5) 0.058(2) 1.000 . Uani d ?
N(1) 1.0049(3) 0.1085(2) -0.0452(6) 0.047(2) 1.000 . Uani d ?
C(1) 1.0675(3) 0.1607(3) -0.0015(8) 0.049(3) 1.000 . Uani d ?
C(2) 1.0490(3) 0.1269(4) -0.0867(7) 0.048(2) 1.000 . Uani d ?
C(3) 0.9895(4) 0.0634(3) -0.0775(8) 0.059(3) 1.000 . Uani d ?
C(4) 0.9491(4) 0.0490(3) 0.0022(9) 0.055(3) 1.000 . Uani d ?
C(5) 1.0457(4) 0.1478(4) -0.2083(9) 0.081(5) 1.000 . Uani d ?
C(6) 1.0208(5) 0.1907(5) -0.220(1) 0.117(6) 1.000 . Uani d ?
C(7) 0.9773(6) 0.0571(5) -0.205(1) 0.113(6) 1.000 . Uani d ?
C(8) 0.9369(6) 0.0829(7) -0.249(1) 0.152(8) 1.000 . Uani d ?
H(2) 1.0714 0.1036 -0.0904 0.058 1.000 . Uiso c ?
H(3) 1.0154 0.0444 -0.0617 0.071 1.000 . Uiso c ?
H(5a) 1.0298 0.1272 -0.2563 0.098 1.000 . Uiso c ?
H(5b) 1.0772 0.1519 -0.2351 0.098 1.000 . Uiso c ?
H(6b) 1.0221 0.2004 -0.2972 0.141 1.000 . Uiso c ?
H(6c) 0.9887 0.1874 -0.1970 0.141 1.000 . Uiso c ?
H(6a) 1.0357 0.2121 -0.1717 0.141 1.000 . Uiso c ?
H(7b) 0.9703 0.0267 -0.2160 0.136 1.000 . Uiso c ?
H(7a) 1.0045 0.0648 -0.2482 0.136 1.000 . Uiso c ?
H(8a) 0.9433 0.1136 -0.2412 0.183 1.000 . Uiso c ?
H(8b) 0.9320 0.0762 -0.3279 0.183 1.000 . Uiso c ?
H(8c) 0.9090 0.0758 -0.2068 0.183 1.000 . Uiso c ?
C(9) 0.899(1) -0.023(1) 0.296(3) 0.19(2) 0.500 . Uani d ?
C(10) 0.880(2) 0.031(1) 0.324(3) 0.16(2) 0.500 . Uani d ?
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 288 0.018 0.009
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) 
;
H 0 384 0.000 0.000
;International Tables for Crystallography 
(1992, Vol. C, Table 6.1.1.2) 
;
N 0 32 0.031 0.018
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) 
;
O 0 160 0.049 0.032
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) 
;
Mo 0 16 -0.048 2.734
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) 
;
Na 0 16 0.135 0.124
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) 
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
5 5 1
6 2 0
3 7 1
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O(1) Mo(1) O(1) 83.1(3) . . 2 yes
O(1) Mo(1) O(3) 83.1(2) . . . yes
O(1) Mo(1) O(3) 122.5(3) . . 2 yes
O(1) Mo(1) O(5) 155.7(2) . . . yes
O(1) Mo(1) O(5) 89.5(2) . . 2 yes
O(1) Mo(1) N(1) 77.5(2) . . . yes
O(1) Mo(1) N(1) 82.5(3) . . 2 yes
O(1) Mo(1) O(3) 122.5(3) 2 . . yes
O(1) Mo(1) O(3) 83.1(2) 2 . 2 yes
O(1) Mo(1) O(5) 89.5(2) 2 . . yes
O(1) Mo(1) O(5) 155.7(2) 2 . 2 yes
O(1) Mo(1) N(1) 82.5(3) 2 . . yes
O(1) Mo(1) N(1) 77.5(2) 2 . 2 yes
O(3) Mo(1) O(3) 147.7(4) . . 2 yes
O(3) Mo(1) O(5) 81.6(2) . . . yes
O(3) Mo(1) O(5) 79.1(3) . . 2 yes
O(3) Mo(1) N(1) 40.0(2) . . . yes
O(3) Mo(1) N(1) 153.5(2) . . 2 yes
O(3) Mo(1) O(5) 79.1(3) 2 . . yes
O(3) Mo(1) O(5) 81.6(2) 2 . 2 yes
O(3) Mo(1) N(1) 153.5(2) 2 . . yes
O(3) Mo(1) N(1) 40.0(2) 2 . 2 yes
O(5) Mo(1) O(5) 105.9(4) . . 2 yes
O(5) Mo(1) N(1) 78.7(3) . . . yes
O(5) Mo(1) N(1) 118.4(3) . . 2 yes
O(5) Mo(1) N(1) 118.4(3) 2 . . yes
O(5) Mo(1) N(1) 78.7(3) 2 . 2 yes
N(1) Mo(1) N(1) 153.2(4) . . 2 yes
O(2) Na(1) O(2) 104.6(4) 32_445 . 14_744 yes
O(2) Na(1) O(4) 96.5(2) 32_445 . . yes
O(2) Na(1) O(4) 125.6(3) 32_445 . 19_654 yes
O(2) Na(1) O(4) 125.6(3) 14_744 . . yes
O(2) Na(1) O(4) 96.5(2) 14_744 . 19_654 yes
O(4) Na(1) O(4) 110.8(4) . . 19_654 yes
Mo(1) O(1) C(1) 118.6(6) . . . yes
Na(1) O(2) C(1) 112.7(6) 6_755 . . yes
Mo(1) O(3) N(1) 73.8(4) . . . yes
Na(1) O(4) C(4) 158.9(7) . . . yes
Mo(1) O(5) C(4) 119.2(6) . . . yes
Mo(1) N(1) O(3) 66.3(4) . . . yes
Mo(1) N(1) C(2) 115.0(5) . . . yes
Mo(1) N(1) C(3) 112.9(6) . . . yes
O(3) N(1) C(2) 114.1(7) . . . yes
O(3) N(1) C(3) 114.5(7) . . . yes
C(2) N(1) C(3) 121.5(8) . . . yes
O(1) C(1) O(2) 122.9(9) . . . yes
O(1) C(1) C(2) 116.9(8) . . . yes
O(2) C(1) C(2) 120.2(9) . . . yes
N(1) C(2) C(1) 109.7(7) . . . yes
N(1) C(2) C(5) 114.2(8) . . . yes
N(1) C(2) H(2) 107.5 . . . no
C(1) C(2) C(5) 110.0(9) . . . yes
C(1) C(2) H(2) 107.6 . . . no
C(5) C(2) H(2) 107.5 . . . no
N(1) C(3) C(4) 109.1(8) . . . yes
N(1) C(3) C(7) 115.2(9) . . . yes
N(1) C(3) H(3) 106.5 . . . no
C(4) C(3) C(7) 112.5(10) . . . yes
C(4) C(3) H(3) 106.5 . . . no
C(7) C(3) H(3) 106.5 . . . no
O(4) C(4) O(5) 124(1) . . . yes
O(4) C(4) C(3) 120.2(10) . . . yes
O(5) C(4) C(3) 115.8(8) . . . yes
C(2) C(5) C(6) 117(1) . . . yes
C(2) C(5) H(5a) 107.3 . . . no
C(2) C(5) H(5b) 107.3 . . . no
C(6) C(5) H(5a) 107.3 . . . no
C(6) C(5) H(5b) 107.5 . . . no
H(5a) C(5) H(5b) 109.5 . . . no
C(5) C(6) H(6b) 109.6 . . . no
C(5) C(6) H(6c) 109.6 . . . no
C(5) C(6) H(6a) 109.4 . . . no
H(6b) C(6) H(6c) 109.6 . . . no
H(6b) C(6) H(6a) 109.3 . . . no
H(6c) C(6) H(6a) 109.3 . . . no
C(3) C(7) C(8) 116(1) . . . yes
C(3) C(7) H(7b) 107.6 . . . no
C(3) C(7) H(7a) 107.7 . . . no
C(8) C(7) H(7b) 107.7 . . . no
C(8) C(7) H(7a) 107.8 . . . no
H(7b) C(7) H(7a) 109.4 . . . no
C(7) C(8) H(8a) 109.6 . . . no
C(7) C(8) H(8b) 109.9 . . . no
C(7) C(8) H(8c) 109.6 . . . no
H(8a) C(8) H(8b) 109.3 . . . no
H(8a) C(8) H(8c) 109.0 . . . no
H(8b) C(8) H(8c) 109.4 . . . no
C(9) C(10) C(10) 104(2) . . 19_655 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo(1) O(1) 2.053(6) . . yes
Mo(1) O(1) 2.053(6) . 2 yes
Mo(1) O(3) 2.003(6) . . yes
Mo(1) O(3) 2.003(6) . 2 yes
Mo(1) O(5) 2.039(6) . . yes
Mo(1) O(5) 2.039(6) . 2 yes
Mo(1) N(1) 2.101(7) . . yes
Mo(1) N(1) 2.101(7) . 2 yes
Na(1) O(2) 2.269(7) . 32_445 yes
Na(1) O(2) 2.269(7) . 14_744 yes
Na(1) O(4) 2.229(7) . . yes
Na(1) O(4) 2.229(7) . 19_654 yes
O(1) C(1) 1.292(10) . . yes
O(2) C(1) 1.206(9) . . yes
O(3) N(1) 1.406(7) . . yes
O(4) C(4) 1.21(1) . . yes
O(5) C(4) 1.32(1) . . yes
N(1) C(2) 1.45(1) . . yes
N(1) C(3) 1.48(1) . . yes
C(1) C(2) 1.52(1) . . yes
C(2) C(5) 1.55(1) . . yes
C(2) H(2) 0.95 . . no
C(3) C(4) 1.53(1) . . yes
C(3) C(7) 1.53(1) . . yes
C(3) H(3) 0.95 . . no
C(5) C(6) 1.48(2) . . yes
C(5) H(5a) 0.95 . . no
C(5) H(5b) 0.95 . . no
C(6) H(6b) 0.95 . . no
C(6) H(6c) 0.95 . . no
C(6) H(6a) 0.95 . . no
C(7) C(8) 1.48(2) . . yes
C(7) H(7b) 0.95 . . no
C(7) H(7a) 0.95 . . no
C(8) H(8a) 0.95 . . no
C(8) H(8b) 0.95 . . no
C(8) H(8c) 0.95 . . no
C(9) C(10) 1.77(4) . . yes
C(10) C(10) 1.21(6) . 19_655 yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O(1) O(4) 3.558(9) . 6_755 no
O(2) C(2) 3.33(1) . 4_755 no
O(2) O(4) 3.356(9) . 8 no
O(2) C(1) 3.54(1) . 4_755 no
O(2) O(2) 3.54(1) . 4_755 no
O(2) O(2) 3.59(1) . 3_755 no
O(3) C(10) 3.49(3) . 2 no
O(5) C(10) 3.45(3) . . no
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Mo(1) O(1) C(1) O(2) . . . . -169.2(7) no
Mo(1) O(1) C(1) C(2) . . . . 12(1) no
Mo(1) O(1) C(1) O(2) . 2 2 2 -169.2(7) no
Mo(1) O(1) C(1) C(2) . 2 2 2 12(1) no
Mo(1) O(3) N(1) C(2) . . . . -108.0(7) no
Mo(1) O(3) N(1) C(3) . . . . 105.5(7) no
Mo(1) O(3) N(1) C(2) . 2 2 2 -108.0(7) no
Mo(1) O(3) N(1) C(3) . 2 2 2 105.5(7) no
Mo(1) O(5) C(4) O(4) . . . . -178.7(8) no
Mo(1) O(5) C(4) C(3) . . . . 2(1) no
Mo(1) O(5) C(4) O(4) . 2 2 2 -178.7(8) no
Mo(1) O(5) C(4) C(3) . 2 2 2 2(1) no
Mo(1) N(1) C(2) C(1) . . . . -10.2(10) no
Mo(1) N(1) C(2) C(5) . . . . -134.2(8) no
Mo(1) N(1) C(3) C(4) . . . . 22(1) no
Mo(1) N(1) C(3) C(7) . . . . 150.2(10) no
Mo(1) N(1) C(2) C(1) . 2 2 2 -10.2(10) no
Mo(1) N(1) C(2) C(5) . 2 2 2 -134.2(8) no
Mo(1) N(1) C(3) C(4) . 2 2 2 22(1) no
Mo(1) N(1) C(3) C(7) . 2 2 2 150.2(10) no
Na(1) O(4) C(4) O(5) . . . . 122(1) no
Na(1) O(4) C(4) C(3) . . . . -58(2) no
Na(1) O(4) C(4) O(5) . 19_654 19_654 19_654 122(1) no
Na(1) O(4) C(4) C(3) . 19_654 19_654 19_654 -58(2) no
O(1) Mo(1) O(1) C(1) . . 2 2 70.2(6) no
O(1) Mo(1) O(3) N(1) . . . . 78.7(4) no
O(1) Mo(1) O(3) N(1) . . 2 2 1.6(4) no
O(1) Mo(1) O(5) C(4) . . . . -2(1) no
O(1) Mo(1) O(5) C(4) . . 2 2 -73.9(7) no
O(1) Mo(1) N(1) O(3) . . . . -94.2(4) no
O(1) Mo(1) N(1) C(2) . . . . 12.5(6) no
O(1) Mo(1) N(1) C(3) . . . . 158.0(7) no
O(1) Mo(1) N(1) O(3) . . 2 2 -178.7(4) no
O(1) Mo(1) N(1) C(2) . . 2 2 -72.0(7) no
O(1) Mo(1) N(1) C(3) . . 2 2 73.5(7) no
O(1) C(1) C(2) N(1) . . . . 0(1) no
O(1) C(1) C(2) C(5) . . . . 125.6(9) no
O(2) Na(1) O(2) C(1) . 6_755 3_755 3_755 69.8(7) no
O(2) C(1) C(2) N(1) . . . . -179.6(9) no
O(2) C(1) C(2) C(5) . . . . -53(1) no
O(3) Mo(1) O(1) C(1) . . . . -53.9(6) no
O(3) Mo(1) O(1) C(1) . . 2 2 147.4(6) no
O(3) Mo(1) O(3) N(1) . . 2 2 -136.1(3) no
O(3) Mo(1) O(5) C(4) . . . . 49.1(7) no
O(3) Mo(1) O(5) C(4) . . 2 2 -156.9(7) no
O(3) Mo(1) N(1) C(2) . . . . 106.7(7) no
O(3) Mo(1) N(1) C(3) . . . . -107.8(8) no
O(3) Mo(1) N(1) C(2) . . 2 2 -129.5(7) no
O(3) Mo(1) N(1) C(3) . . 2 2 15(1) no
O(3) N(1) Mo(1) O(5) . . . . 90.4(4) no
O(3) N(1) Mo(1) O(5) . . . 2 -11.7(4) no
O(3) N(1) Mo(1) N(1) . . . 2 -136.8(3) no
O(3) N(1) C(2) C(1) . . . . 63.7(10) no
O(3) N(1) C(2) C(5) . . . . -60(1) no
O(3) N(1) C(3) C(4) . . . . -50(1) no
O(3) N(1) C(3) C(7) . . . . 76(1) no
O(4) Na(1) O(4) C(4) . . 19_654 19_654 -31(2) no
O(4) C(4) C(3) N(1) . . . . 164.4(9) no
O(4) C(4) C(3) C(7) . . . . 35(1) no
O(5) Mo(1) O(1) C(1) . . . . -2.8(10) no
O(5) Mo(1) O(1) C(1) . . 2 2 -133.0(6) no
O(5) Mo(1) O(3) N(1) . . . . -82.4(4) no
O(5) Mo(1) O(3) N(1) . . 2 2 169.5(4) no
O(5) Mo(1) O(5) C(4) . . 2 2 125.2(7) no
O(5) Mo(1) N(1) C(2) . . . . -162.9(7) no
O(5) Mo(1) N(1) C(3) . . . . -17.4(7) no
O(5) Mo(1) N(1) C(2) . . 2 2 95.0(7) no
O(5) Mo(1) N(1) C(3) . . 2 2 -119.5(7) no
O(5) C(4) C(3) N(1) . . . . -16(1) no
O(5) C(4) C(3) C(7) . . . . -145(1) no
N(1) Mo(1) O(1) C(1) . . . . -13.7(6) no
N(1) Mo(1) O(1) C(1) . . 2 2 148.4(7) no
N(1) Mo(1) O(5) C(4) . . . . 8.6(7) no
N(1) Mo(1) O(5) C(4) . . 2 2 -149.3(7) no
N(1) Mo(1) N(1) C(2) . . 2 2 -30.1(6) no
N(1) Mo(1) N(1) C(3) . . 2 2 115.4(7) no
N(1) C(2) C(5) C(6) . . . . 73(1) no
N(1) C(3) C(7) C(8) . . . . -63(1) no
C(1) C(2) N(1) C(3) . . . . -152.4(9) no
C(1) C(2) C(5) C(6) . . . . -50(1) no
C(2) N(1) C(3) C(4) . . . . 165.6(8) no
C(2) N(1) C(3) C(7) . . . . -66(1) no
C(3) N(1) C(2) C(5) . . . . 83(1) no
C(4) C(3) C(7) C(8) . . . . 62(1) no
C(9) C(10) C(10) C(9) . . 19_655 19_655 -30(5) no
