#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:08:27 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229263 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/62/7046284.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_7046284
loop_
_publ_author_name
'Wang, Si-Yuan'
'Jin, Wan-Ting'
'Chen, Hong-Bin'
'Zhou, Zhao-Hui'
_publ_section_title
;
 Comparison of hydroxycarboxylato imidazole molybdenum(iv) complexes and
 nitrogenase protein structures: indirect evidence for the protonation of
 homocitrato FeMo-cofactors.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7412
_journal_page_last               7421
_journal_paper_doi               10.1039/c8dt00278a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C18.04 H36.04 Mo3 N6 Na2 O18 S, 4(H2 O)'
_chemical_formula_sum            'C18.04 H44.04 Mo3 N6 Na2 O22 S'
_chemical_formula_weight         1062.97
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2018-04-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_audit_update_record
;
2018-04-13 deposited with the CCDC.
2018-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                105.896(5)
_cell_angle_beta                 94.713(5)
_cell_angle_gamma                119.364(6)
_cell_formula_units_Z            2
_cell_length_a                   12.4659(7)
_cell_length_b                   12.7032(7)
_cell_length_c                   14.8254(9)
_cell_measurement_reflns_used    4322
_cell_measurement_temperature    173
_cell_measurement_theta_max      62.0368
_cell_measurement_theta_min      3.2056
_cell_volume                     1901.1(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean 16.1903
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -24.00   98.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       32.3066  -19.0000  -90.0000 122

#__ type_ start__ end____ width___ exp.time_
  2 omega   47.00   95.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000  -92.0000  -30.0000 48

#__ type_ start__ end____ width___ exp.time_
  3 omega   43.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000 -112.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega   52.00  104.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000  -92.0000 -180.0000 52

#__ type_ start__ end____ width___ exp.time_
  5 omega   23.00   67.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000 -123.0000  -19.0000 44

#__ type_ start__ end____ width___ exp.time_
  6 omega   26.00   63.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000 -112.0000   30.0000 37

#__ type_ start__ end____ width___ exp.time_
  7 omega   73.00   99.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000  -92.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega   51.00  116.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000  -38.0000   90.0000 65

#__ type_ start__ end____ width___ exp.time_
  9 omega   74.00  128.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000  -25.0000   30.0000 54

#__ type_ start__ end____ width___ exp.time_
 10 omega   91.00  167.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000   77.0000   90.0000 76

#__ type_ start__ end____ width___ exp.time_
 11 omega   79.00  117.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000  112.0000 -120.0000 38

#__ type_ start__ end____ width___ exp.time_
 12 omega   71.00   97.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       32.3066  151.0000 -137.0000 26

#__ type_ start__ end____ width___ exp.time_
 13 omega   47.00   78.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       32.3066  178.0000  -90.0000 31

#__ type_ start__ end____ width___ exp.time_
 14 omega   37.00  171.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000   12.0000   60.0000 134

#__ type_ start__ end____ width___ exp.time_
 15 omega   40.00   75.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       32.3066  -99.0000  120.0000 35

#__ type_ start__ end____ width___ exp.time_
 16 omega   23.00  105.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000  -50.0000   30.0000 82

#__ type_ start__ end____ width___ exp.time_
 17 omega   32.00   58.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000  -25.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 18 omega   21.00  127.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000  -93.0000   53.4868 106

#__ type_ start__ end____ width___ exp.time_
 19 omega   22.00  132.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000  -92.0000  -90.0000 110

#__ type_ start__ end____ width___ exp.time_
 20 omega   21.00   60.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000 -112.0000  -90.0000 39

#__ type_ start__ end____ width___ exp.time_
 21 omega  -35.00   37.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       32.3066  -57.0000 -120.0000 72

#__ type_ start__ end____ width___ exp.time_
 22 omega  -22.00   14.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       32.3066  -99.0000  120.0000 36

#__ type_ start__ end____ width___ exp.time_
 23 omega -101.00  -74.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -32.3066 -178.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 24 omega -110.00  -70.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -32.3066 -178.0000  -30.0000 40

#__ type_ start__ end____ width___ exp.time_
 25 omega -112.00  -75.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -32.3066 -178.0000   90.0000 37

#__ type_ start__ end____ width___ exp.time_
 26 omega -113.00  -85.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -32.3066  178.0000 -150.0000 28
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0727
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10608
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        62.127
_diffrn_reflns_theta_max         62.127
_diffrn_reflns_theta_min         3.208
_exptl_absorpt_coefficient_mu    9.513
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_description       plate
_exptl_crystal_F_000             1069
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.794
_refine_diff_density_min         -1.398
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         5910
_refine_ls_number_restraints     119
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0821P)²+17.9074P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1790
_refine_ls_wR_factor_ref         0.1832
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5410
_reflns_number_total             5910
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt00278a2.cif
_cod_data_source_block           exp_16981
_cod_depositor_comments
'Adding full bibliography for 7046283--7046286.cif.'
_cod_original_cell_volume        1901.1(2)
_cod_database_code               7046284
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H7A,H7B} of C7, {H1A,H1B} of C1, All C(H,H,H,H,H,H,H,H,H,
  H,H,H,H,H,H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
 At 2 times of:
  {H8WA,H8WB} of C15A
2. Restrained distances
 O2W-H2WB = O2W-H2WA
 0.85 with sigma of 0.01
 H2WA-H2WB
 1.39 with sigma of 0.01
 O1W-H1WA = O1W-H1WB
 0.85 with sigma of 0.01
 H1WA-H1WB
 1.39 with sigma of 0.01
 O3W-H3WA = O3W-H3WB
 0.9 with sigma of 0.01
 O7W-H7WA
 0.85 with sigma of 0.01
 O5W-H5WA = O5W-H5WB
 0.9 with sigma of 0.01
 H5WA-H5WB
 1.39 with sigma of 0.01
 O4W-H4WA = O4W-H4WB
 0.85 with sigma of 0.01
 H4WA-H4WB
 1.39 with sigma of 0.01
 O8W-H8WA
 0.85 with sigma of 0.01
 O10W-H10B = O10W-H10A
 0.85 with sigma of 0.01
 H10B-H10A
 1.39 with sigma of 0.01
 O9W-H9WA = O9W-H9WB
 0.85 with sigma of 0.01
 H9WA-H9WB
 1.39 with sigma of 0.01
 C15A-C13A \\sim C15-C13
 with sigma of 0.01
3. Rigid bond restraints
 C1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C15A \\sim C15 \\sim C13A \\sim C13: within 3.8A with sigma of 0.02 and sigma
for terminal atoms of 0.04
Uanis(C3A) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C9)
\\sim Ueq, Uanis(C15A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C3A) \\sim Ueq, Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C1) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C13A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
5. Others
 Sof(H1B)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=1-FVAR(1)
 Sof(H1A)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=FVAR(1)
 Sof(H7B)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=1-FVAR(2)
 Sof(H7A)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=FVAR(2)
 Sof(C13A)=Sof(H13A)=FVAR(3)
 Fixed Sof: C13(0.46) H13(0.46) C15(0.6) H15A(0.6) H15B(0.6) H15C(0.6)
 C15A(0.4) H15D(0.4) H15E(0.4) H15F(0.4)
6.a Riding coordinates:
 C15A(H9WA,H9WB,H10A,H10B,H8WA,H4WA,H4WB,H7WA,H5WA,H5WB,H7WB,H8WB,H6WA,H6WB,
 H3WA,H3WB,H1WA,H1WB)
6.b Ternary CH refined with riding coordinates:
 C7(H7A), C7(H7B), C1(H1A), C1(H1B), C13(H13), C13A(H13A)
6.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N6(H6), N4(H4), C6(H6A), C4(H4A), C16(H16), C18(H18), C11(H11),
 C17(H17), C12(H12), C10(H10), C5(H5)
6.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C3A(H3AA,H3AB,H3AC), C15(H15A,H15B,H15C), C9(H9A,H9B,H9C),
 C9A(H9AA,H9AB,H9AC), C15A(H15D,H15E,H15F)
;
_olex2_exptl_crystal_mounting_method set
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.82418(6) 0.57013(6) 0.22015(5) 0.0170(2) Uani 1 1 d . . . . .
Mo2 Mo 0.79113(7) 0.34903(6) 0.21662(5) 0.0179(2) Uani 1 1 d . . . . .
Mo3 Mo 0.60297(6) 0.38598(6) 0.22225(5) 0.0177(2) Uani 1 1 d . . . . .
S1 S 0.69174(19) 0.37261(19) 0.08710(15) 0.0175(4) Uani 1 1 d . . . . .
Na1 Na 1.1198(3) 1.1753(3) 0.4042(3) 0.0268(8) Uani 1 1 d . . . . .
Na2 Na 0.8875(5) 0.2299(5) 0.4416(4) 0.0511(12) Uani 1 1 d . . . . .
O10 O 0.4445(6) 0.2114(6) 0.1515(5) 0.0265(14) Uani 1 1 d . . . . .
O11 O 0.4864(6) 0.3754(6) 0.3210(5) 0.0251(14) Uani 1 1 d . . . . .
O2 O 0.6789(6) 0.3274(6) 0.3008(4) 0.0221(13) Uani 1 1 d . . . . .
O1 O 0.9163(6) 0.5273(6) 0.3002(5) 0.0236(14) Uani 1 1 d . . . . .
O5 O 0.9543(6) 0.7659(6) 0.3157(5) 0.0242(14) Uani 1 1 d . . . . .
O3 O 0.7134(6) 0.5667(6) 0.3044(5) 0.0216(13) Uani 1 1 d . . . . .
O4 O 0.7894(7) 0.6664(6) 0.1483(5) 0.0269(14) Uani 1 1 d . . . . .
O7 O 0.9079(6) 0.3259(6) 0.1401(5) 0.0276(15) Uani 1 1 d . . . . .
O8 O 0.8825(7) 0.2943(6) 0.3055(5) 0.0285(15) Uani 1 1 d . . . . .
N1 N 0.9830(7) 0.6169(7) 0.1465(6) 0.0247(17) Uani 1 1 d . . . . .
N5 N 0.4918(8) 0.4487(8) 0.1482(6) 0.0267(18) Uani 1 1 d . . . . .
O3W O 0.9400(8) 0.0871(7) 0.4829(5) 0.053(2) Uani 1 1 d D . . . .
O9 O 0.9981(9) 0.2085(9) 0.3052(6) 0.053(2) Uani 1 1 d . . . . .
N2 N 1.0895(8) 0.6691(8) 0.0392(6) 0.0319(19) Uani 1 1 d . . . . .
H2 H 1.1063 0.6794 -0.0153 0.038 Uiso 1 1 calc R . . . .
O12 O 0.3051(8) 0.2512(8) 0.3486(6) 0.055(2) Uani 1 1 d . . . . .
N3 N 0.6673(8) 0.1342(7) 0.1399(6) 0.0248(17) Uani 1 1 d . . . . .
O6 O 1.0541(8) 0.9657(7) 0.3184(6) 0.046(2) Uani 1 1 d . . . . .
O1W O 1.2356(8) 1.1985(7) 0.5550(6) 0.053(2) Uani 1 1 d D . . . .
N6 N 0.3606(8) 0.4428(8) 0.0363(6) 0.0305(19) Uani 1 1 d . . . . .
H6 H 0.3085 0.4173 -0.0198 0.037 Uiso 1 1 calc R . . . .
N4 N 0.5915(8) -0.0584(7) 0.0291(6) 0.0271(18) Uani 1 1 d . . . . .
H4 H 0.5736 -0.1189 -0.0265 0.033 Uiso 1 1 calc R . . . .
O7W O 0.6999(8) 0.0263(10) 0.6116(8) 0.069(3) Uani 1 1 d D . . . .
O9W O 0.4570(8) 0.8180(9) 0.5911(7) 0.056(2) Uani 1 1 d D . . . .
C6 C 1.1088(9) 0.6710(10) 0.1870(8) 0.032(2) Uani 1 1 d . . . . .
H6A H 1.1436 0.6837 0.2513 0.038 Uiso 1 1 calc R . . . .
C4 C 0.9755(9) 0.6169(9) 0.0571(7) 0.029(2) Uani 1 1 d . . . . .
H4A H 0.8983 0.5838 0.0113 0.035 Uiso 1 1 calc R . . . .
C16 C 0.4221(9) 0.3875(10) 0.0589(7) 0.028(2) Uani 1 1 d . . . . .
H16 H 0.4154 0.3130 0.0152 0.034 Uiso 1 1 calc R . . . .
O6W O 0.4381(11) -0.1662(12) 0.3077(9) 0.083(3) Uani 1 1 d . . . . .
C18 C 0.4760(10) 0.5493(10) 0.1853(8) 0.031(2) Uani 1 1 d . . . . .
H18 H 0.5162 0.6117 0.2494 0.038 Uiso 1 1 calc R . . . .
C11 C 0.5561(10) -0.0779(10) 0.1126(7) 0.030(2) Uani 1 1 d . . . . .
H11 H 0.5082 -0.1586 0.1208 0.036 Uiso 1 1 calc R . . . .
C17 C 0.3957(11) 0.5476(10) 0.1184(8) 0.035(2) Uani 1 1 d . . . . .
H17 H 0.3683 0.6067 0.1260 0.042 Uiso 1 1 calc R . . . .
C2 C 0.9641(10) 0.8515(10) 0.2816(8) 0.036(2) Uani 1 1 d . . . . .
C12 C 0.6027(10) 0.0394(9) 0.1789(7) 0.031(2) Uani 1 1 d . . . . .
H12 H 0.5932 0.0559 0.2433 0.037 Uiso 1 1 calc R . . . .
C10 C 0.6574(9) 0.0687(9) 0.0493(7) 0.025(2) Uani 1 1 d . . . . .
H10 H 0.6930 0.1080 0.0045 0.030 Uiso 1 1 calc R . . . .
C8 C 0.9554(11) 0.2613(11) 0.2684(8) 0.037(3) Uani 1 1 d . . . . .
O10W O 0.3576(11) 0.4826(9) 0.4815(7) 0.094(4) Uani 1 1 d D . . . .
C5 C 1.1767(11) 0.7039(10) 0.1222(8) 0.036(2) Uani 1 1 d . . . . .
H5 H 1.2662 0.7430 0.1317 0.043 Uiso 1 1 calc R . . . .
C14 C 0.3778(10) 0.2718(11) 0.2967(8) 0.040(3) Uani 1 1 d . . . . .
O2W O 1.1205(11) 0.4051(13) 0.5061(8) 0.088(4) Uani 1 1 d D . . . .
C7 C 0.9884(12) 0.2925(13) 0.1792(9) 0.048(3) Uani 1 1 d . U . . .
H7A H 1.0727 0.3765 0.2062 0.058 Uiso 0.55(3) 1 calc R . P A 1
H7B H 0.9614 0.2067 0.1298 0.058 Uiso 0.45(3) 1 calc R . P A 2
C1 C 0.8642(14) 0.8037(11) 0.1907(9) 0.055(3) Uani 1 1 d . U . . .
H1A H 0.9153 0.8293 0.1433 0.067 Uiso 0.51(3) 1 calc R . P B 1
H1B H 0.8017 0.8181 0.2213 0.067 Uiso 0.49(3) 1 calc R . P B 2
C13 C 0.3615(19) 0.153(2) 0.2087(17) 0.026(5) Uani 0.46 1 d D U P C 1
H13 H 0.4117 0.1274 0.2431 0.031 Uiso 0.46 1 calc R . P C 1
O8W O 0.4888(14) 0.6964(13) 0.4249(8) 0.119(5) Uani 1 1 d D . . . .
O4W O 1.1266(9) 0.6095(9) 0.4420(6) 0.071(3) Uani 1 1 d D . . . .
O5W O 0.6731(8) 0.0681(8) 0.4324(6) 0.065(3) Uani 1 1 d D . . . .
C3 C 0.806(3) 0.869(2) 0.198(2) 0.060(9) Uani 0.51(3) 1 d . U P B 1
H3A H 0.7960 0.8859 0.1379 0.090 Uiso 0.51(3) 1 calc GR . P B 1
H3B H 0.8569 0.9520 0.2528 0.090 Uiso 0.51(3) 1 calc GR . P B 1
H3C H 0.7216 0.8182 0.2084 0.090 Uiso 0.51(3) 1 calc GR . P B 1
C3A C 0.881(2) 0.877(2) 0.1270(18) 0.045(8) Uani 0.49(3) 1 d . U P B 2
H3AA H 0.9397 0.8704 0.0891 0.067 Uiso 0.49(3) 1 calc GR . P B 2
H3AB H 0.9158 0.9676 0.1661 0.067 Uiso 0.49(3) 1 calc GR . P B 2
H3AC H 0.7983 0.8407 0.0830 0.067 Uiso 0.49(3) 1 calc GR . P B 2
C15 C 0.255(2) 0.0490(19) 0.1758(16) 0.056(5) Uani 0.6 1 d D U P C 1
H15A H 0.2440 0.0037 0.1074 0.084 Uiso 0.6 1 calc GR . P C 1
H15B H 0.1874 0.0677 0.1814 0.084 Uiso 0.6 1 calc GR . P C 1
H15C H 0.2490 -0.0058 0.2129 0.084 Uiso 0.6 1 calc GR . P C 1
C9 C 1.012(3) 0.212(3) 0.1063(19) 0.055(7) Uani 0.55(3) 1 d . U P A 1
H9A H 0.9498 0.1205 0.0944 0.083 Uiso 0.55(3) 1 calc GR . P A 1
H9B H 1.0983 0.2309 0.1287 0.083 Uiso 0.55(3) 1 calc GR . P A 1
H9C H 1.0052 0.2286 0.0461 0.083 Uiso 0.55(3) 1 calc GR . P A 1
C9A C 1.115(3) 0.362(3) 0.194(2) 0.056(9) Uani 0.45(3) 1 d . U P A 2
H9AA H 1.1362 0.3558 0.1308 0.084 Uiso 0.45(3) 1 calc GR . P A 2
H9AB H 1.1535 0.3278 0.2281 0.084 Uiso 0.45(3) 1 calc GR . P A 2
H9AC H 1.1489 0.4527 0.2323 0.084 Uiso 0.45(3) 1 calc GR . P A 2
C15A C 0.2287(7) 0.0891(6) 0.1410(5) 0.041(6) Uani 0.4 1 d D U P C 2
H15D H 0.2037 0.1014 0.0821 0.061 Uiso 0.4 1 calc GR . P C 2
H15E H 0.1652 0.0783 0.1785 0.061 Uiso 0.4 1 calc GR . P C 2
H15F H 0.2336 0.0116 0.1230 0.061 Uiso 0.4 1 calc GR . P C 2
H9WA H 0.4408 0.7721 0.6236 0.049 Uiso 1 1 d DR . . . .
H9WB H 0.3986 0.8296 0.5752 0.049 Uiso 1 1 d DR . . . .
H10A H 0.3117 0.4034 0.4455 0.049 Uiso 1 1 d DR . . . .
H10B H 0.4050 0.4933 0.5311 0.049 Uiso 1 1 d DR . . . .
H8WA H 0.5217 0.7519 0.4820 0.081 Uiso 1 1 d DR . . . .
H4WA H 1.0714 0.5834 0.3891 0.049 Uiso 1 1 d DR . . . .
H4WB H 1.1412 0.5507 0.4407 0.049 Uiso 1 1 d DR . . . .
H7WA H 0.7713 0.0368 0.6341 0.049 Uiso 1 1 d DR . . . .
H5WA H 0.6907 0.0523 0.4818 0.049 Uiso 1 1 d DR . . . .
H5WB H 0.6112 -0.0037 0.3891 0.049 Uiso 1 1 d DR . . . .
H7WB H 0.6217 -0.0395 0.5944 0.049 Uiso 1 1 d R . . . .
H8WB H 0.4913 0.6172 0.4248 0.081 Uiso 1 1 d R . . . .
H6WA H 0.3626 -0.1661 0.2825 0.049 Uiso 1 1 d R . . . .
H6WB H 0.4208 -0.2203 0.3441 0.049 Uiso 1 1 d R . . . .
H3WA H 0.9628 0.1235 0.5539 0.049 Uiso 1 1 d DR . . . .
H3WB H 0.8965 -0.0072 0.4726 0.049 Uiso 1 1 d DR . . . .
H1WA H 1.2826 1.1675 0.5511 0.049 Uiso 1 1 d DR . . . .
H1WB H 1.2790 1.2776 0.5926 0.049 Uiso 1 1 d DR . . . .
H2WA H 1.195(5) 0.419(11) 0.505(7) 0.049 Uiso 1 1 d DR . . . .
H2WB H 1.124(9) 0.453(10) 0.561(4) 0.049 Uiso 1 1 d DR . . . .
C13A C 0.3354(16) 0.1862(17) 0.1915(14) 0.028(6) Uani 0.58(4) 1 d D U P C 2
H13A H 0.3217 0.2466 0.1683 0.034 Uiso 0.58(4) 1 calc R . P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
Mo3 Mo1 Mo2 59.98(3) . .
S1 Mo1 Mo2 56.44(5) . .
S1 Mo1 Mo3 56.71(6) . .
O1 Mo1 Mo2 47.72(19) . .
O1 Mo1 Mo3 92.76(18) . .
O1 Mo1 S1 103.0(2) . .
O1 Mo1 O5 85.4(3) . .
O1 Mo1 O4 160.4(3) . .
O1 Mo1 N1 84.7(3) . .
O5 Mo1 Mo2 133.02(17) . .
O5 Mo1 Mo3 133.31(18) . .
O5 Mo1 S1 167.31(18) . .
O5 Mo1 N1 81.8(3) . .
O3 Mo1 Mo2 93.26(17) . .
O3 Mo1 Mo3 47.61(18) . .
O3 Mo1 S1 103.00(19) . .
O3 Mo1 O1 93.1(3) . .
O3 Mo1 O5 85.8(3) . .
O3 Mo1 O4 97.1(3) . .
O3 Mo1 N1 167.6(3) . .
O4 Mo1 Mo2 147.33(18) . .
O4 Mo1 Mo3 106.5(2) . .
O4 Mo1 S1 90.99(19) . .
O4 Mo1 O5 78.8(2) . .
O4 Mo1 N1 81.7(3) . .
N1 Mo1 Mo2 94.3(2) . .
N1 Mo1 Mo3 144.6(2) . .
N1 Mo1 S1 89.4(2) . .
Mo3 Mo2 Mo1 59.87(3) . .
S1 Mo2 Mo1 56.47(5) . .
S1 Mo2 Mo3 56.68(5) . .
O2 Mo2 Mo1 93.32(17) . .
O2 Mo2 Mo3 47.93(17) . .
O2 Mo2 S1 103.30(19) . .
O2 Mo2 O1 93.0(3) . .
O2 Mo2 O7 161.5(3) . .
O2 Mo2 O8 86.0(3) . .
O2 Mo2 N3 86.2(3) . .
O1 Mo2 Mo1 47.63(18) . .
O1 Mo2 Mo3 92.61(18) . .
O1 Mo2 S1 102.90(18) . .
O1 Mo2 O7 95.8(3) . .
O1 Mo2 O8 86.7(3) . .
O1 Mo2 N3 168.5(3) . .
O7 Mo2 Mo1 104.64(19) . .
O7 Mo2 Mo3 147.33(19) . .
O7 Mo2 S1 90.65(19) . .
O7 Mo2 O8 78.3(3) . .
O7 Mo2 N3 82.0(3) . .
O8 Mo2 Mo1 134.28(18) . .
O8 Mo2 Mo3 133.84(19) . .
O8 Mo2 S1 166.10(18) . .
O8 Mo2 N3 81.8(3) . .
N3 Mo2 Mo1 143.8(2) . .
N3 Mo2 Mo3 95.3(2) . .
N3 Mo2 S1 88.4(2) . .
Mo1 Mo3 Mo2 60.15(3) . .
S1 Mo3 Mo1 56.50(5) . .
S1 Mo3 Mo2 56.44(5) . .
O10 Mo3 Mo1 148.45(18) . .
O10 Mo3 Mo2 105.59(18) . .
O10 Mo3 S1 91.97(19) . .
O10 Mo3 O11 78.0(2) . .
O10 Mo3 N5 81.7(3) . .
O11 Mo3 Mo1 133.03(17) . .
O11 Mo3 Mo2 132.44(18) . .
O11 Mo3 S1 168.01(18) . .
O11 Mo3 N5 84.6(3) . .
O2 Mo3 Mo1 92.94(19) . .
O2 Mo3 Mo2 47.11(18) . .
O2 Mo3 S1 102.27(19) . .
O2 Mo3 O10 95.4(3) . .
O2 Mo3 O11 85.5(3) . .
O2 Mo3 N5 170.0(3) . .
O3 Mo3 Mo1 47.45(19) . .
O3 Mo3 Mo2 93.28(18) . .
O3 Mo3 S1 102.65(19) . .
O3 Mo3 O10 160.5(3) . .
O3 Mo3 O11 85.8(2) . .
O3 Mo3 O2 94.0(3) . .
O3 Mo3 N5 86.2(3) . .
N5 Mo3 Mo1 94.4(2) . .
N5 Mo3 Mo2 142.9(2) . .
N5 Mo3 S1 87.4(2) . .
Mo1 S1 Mo3 66.78(6) . .
Mo2 S1 Mo1 67.10(6) . .
Mo2 S1 Mo3 66.87(6) . .
O3W Na1 Na2 45.9(2) 1_565 1_565
O3W Na1 O2W 78.2(3) 1_565 1_565
O9 Na1 Na2 50.0(2) 1_565 1_565
O9 Na1 O3W 88.6(3) 1_565 1_565
O9 Na1 O12 100.6(4) 1_565 1_665
O9 Na1 O1W 157.4(3) 1_565 .
O9 Na1 O2W 69.1(3) 1_565 1_565
O12 Na1 Na2 142.0(3) 1_665 1_565
O12 Na1 O3W 170.7(4) 1_665 1_565
O12 Na1 O1W 90.9(3) 1_665 .
O12 Na1 O2W 104.9(4) 1_665 1_565
O6 Na1 Na2 115.6(3) . 1_565
O6 Na1 O3W 87.4(3) . 1_565
O6 Na1 O9 101.1(3) . 1_565
O6 Na1 O12 90.9(3) . 1_665
O6 Na1 O1W 98.1(3) . .
O6 Na1 O2W 162.5(4) . 1_565
O1W Na1 Na2 110.3(2) . 1_565
O1W Na1 O3W 80.3(3) . 1_565
O1W Na1 O2W 89.2(3) . 1_565
O2W Na1 Na2 46.9(3) 1_565 1_565
Na1 Na2 H5WA 116.7 1_545 .
O8 Na2 Na1 94.3(2) . 1_545
O8 Na2 O3W 135.7(3) . .
O8 Na2 O9 52.4(2) . .
O8 Na2 C8 26.5(3) . .
O8 Na2 O2W 88.9(4) . .
O8 Na2 O5W 108.1(3) . .
O8 Na2 H5WA 126.6 . .
O3W Na2 Na1 48.5(2) . 1_545
O3W Na2 O9 84.9(3) . .
O3W Na2 C8 110.2(3) . .
O3W Na2 O2W 87.9(4) . .
O3W Na2 H5WA 70.2 . .
O9 Na2 Na1 43.05(19) . 1_545
O9 Na2 C8 25.9(3) . .
O9 Na2 H5WA 131.0 . .
C8 Na2 Na1 68.1(2) . 1_545
C8 Na2 H5WA 134.9 . .
O2W Na2 Na1 57.0(4) . 1_545
O2W Na2 O9 71.7(4) . .
O2W Na2 C8 78.7(4) . .
O2W Na2 H5WA 144.2 . .
O4W Na2 Na1 135.0(3) 2_766 1_545
O4W Na2 O8 99.6(3) 2_766 .
O4W Na2 O3W 123.3(3) 2_766 .
O4W Na2 O9 139.8(4) 2_766 .
O4W Na2 C8 121.2(4) 2_766 .
O4W Na2 O2W 80.6(4) 2_766 .
O4W Na2 O5W 90.4(4) 2_766 .
O4W Na2 H5WA 88.1 2_766 .
O5W Na2 Na1 125.3(3) . 1_545
O5W Na2 O3W 84.1(3) . .
O5W Na2 O9 123.4(4) . .
O5W Na2 C8 119.3(4) . .
O5W Na2 O2W 161.9(4) . .
O5W Na2 H5WA 18.6 . .
C13 O10 Mo3 116.8(9) . .
C13A O10 Mo3 115.0(7) . .
C14 O11 Mo3 116.9(6) . .
Mo2 O2 Mo3 85.0(2) . .
Mo1 O1 Mo2 84.6(2) . .
C2 O5 Mo1 114.9(6) . .
Mo1 O3 Mo3 84.9(3) . .
C1 O4 Mo1 116.7(6) . .
C7 O7 Mo2 117.9(7) . .
Mo2 O8 Na2 147.0(4) . .
C8 O8 Mo2 114.9(7) . .
C8 O8 Na2 97.0(6) . .
C6 N1 Mo1 128.1(7) . .
C4 N1 Mo1 125.4(7) . .
C4 N1 C6 105.6(8) . .
C16 N5 Mo3 124.9(6) . .
C16 N5 C18 105.8(8) . .
C18 N5 Mo3 129.2(7) . .
Na1 O3W H3WA 116.0 1_545 .
Na1 O3W H3WB 116.6 1_545 .
Na2 O3W Na1 85.6(3) . 1_545
Na2 O3W H3WA 101.5 . .
Na2 O3W H3WB 137.9 . .
H3WA O3W H3WB 99.6 . .
Na1 O9 Na2 87.0(3) 1_545 .
C8 O9 Na1 162.4(8) . 1_545
C8 O9 Na2 89.4(7) . .
C4 N2 H2 126.4 . .
C4 N2 C5 107.2(9) . .
C5 N2 H2 126.4 . .
C14 O12 Na1 163.0(8) . 1_445
C12 N3 Mo2 128.5(6) . .
C10 N3 Mo2 126.0(7) . .
C10 N3 C12 104.7(8) . .
C2 O6 Na1 147.1(8) . .
Na1 O1W H1WA 117.2 . .
Na1 O1W H1WB 110.1 . .
H1WA O1W H1WB 109.6 . .
C16 N6 H6 126.9 . .
C16 N6 C17 106.2(8) . .
C17 N6 H6 126.9 . .
C11 N4 H4 126.5 . .
C10 N4 H4 126.5 . .
C10 N4 C11 107.0(8) . .
H7WA O7W H7WB 132.7 . .
H9WA O9W H9WB 114.0 . .
N1 C6 H6A 125.1 . .
C5 C6 N1 109.9(9) . .
C5 C6 H6A 125.1 . .
N1 C4 N2 111.5(9) . .
N1 C4 H4A 124.3 . .
N2 C4 H4A 124.3 . .
N5 C16 N6 111.7(9) . .
N5 C16 H16 124.1 . .
N6 C16 H16 124.1 . .
H6WA O6W H6WB 112.3 . .
N5 C18 H18 124.9 . .
C17 C18 N5 110.2(9) . .
C17 C18 H18 124.9 . .
N4 C11 H11 126.8 . .
C12 C11 N4 106.3(9) . .
C12 C11 H11 126.8 . .
N6 C17 H17 127.0 . .
C18 C17 N6 106.0(8) . .
C18 C17 H17 127.0 . .
O5 C2 C1 116.1(9) . .
O6 C2 O5 121.8(10) . .
O6 C2 C1 121.9(10) . .
N3 C12 H12 125.0 . .
C11 C12 N3 110.1(9) . .
C11 C12 H12 125.0 . .
N3 C10 H10 124.1 . .
N4 C10 N3 111.9(9) . .
N4 C10 H10 124.1 . .
O8 C8 Na2 56.5(5) . .
O8 C8 C7 116.6(9) . .
O9 C8 Na2 64.8(7) . .
O9 C8 O8 121.2(11) . .
O9 C8 C7 122.2(10) . .
C7 C8 Na2 172.4(7) . .
H10A O10W H10B 110.9 . .
N2 C5 H5 127.1 . .
C6 C5 N2 105.8(9) . .
C6 C5 H5 127.1 . .
O11 C14 C13 113.9(11) . .
O11 C14 C13A 114.4(10) . .
O12 C14 O11 123.3(10) . .
O12 C14 C13 120.1(11) . .
O12 C14 C13A 121.4(11) . .
Na1 O2W H2WA 66(8) 1_545 .
Na1 O2W H2WB 145(9) 1_545 .
Na2 O2W Na1 76.1(4) . 1_545
Na2 O2W H2WA 142(7) . .
Na2 O2W H2WB 103(7) . .
H2WA O2W H2WB 109.2(18) . .
O7 C7 C8 110.8(9) . .
O7 C7 H7A 103.3 . .
O7 C7 H7B 103.6 . .
O7 C7 C9 113.1(13) . .
C8 C7 H7A 103.3 . .
C8 C7 H7B 103.6 . .
C9 C7 C8 120.7(14) . .
C9 C7 H7A 103.3 . .
C9A C7 O7 122.9(17) . .
C9A C7 C8 109.9(15) . .
C9A C7 H7B 103.6 . .
O4 C1 C2 112.2(9) . .
O4 C1 H1A 103.3 . .
O4 C1 H1B 98.8 . .
O4 C1 C3A 118.0(13) . .
C2 C1 H1A 103.3 . .
C2 C1 H1B 98.8 . .
C3 C1 O4 118.9(17) . .
C3 C1 C2 113.5(15) . .
C3 C1 H1A 103.3 . .
C3A C1 C2 122.9(14) . .
C3A C1 H1B 98.8 . .
O10 C13 C14 105.8(13) . .
O10 C13 H13 100.8 . .
C14 C13 H13 100.8 . .
C15 C13 O10 125(2) . .
C15 C13 C14 118(2) . .
C15 C13 H13 100.8 . .
H8WA O8W H8WB 108.6 . .
Na2 O4W H4WA 106.1 2_766 .
Na2 O4W H4WB 138.2 2_766 .
H4WA O4W H4WB 108.9 . .
Na2 O5W H5WA 97.1 . .
Na2 O5W H5WB 136.4 . .
H5WA O5W H5WB 108.3 . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3B 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C1 C3A H3AA 109.5 . .
C1 C3A H3AB 109.5 . .
C1 C3A H3AC 109.5 . .
H3AA C3A H3AB 109.5 . .
H3AA C3A H3AC 109.5 . .
H3AB C3A H3AC 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C9A H9AA 109.5 . .
C7 C9A H9AB 109.5 . .
C7 C9A H9AC 109.5 . .
H9AA C9A H9AB 109.5 . .
H9AA C9A H9AC 109.5 . .
H9AB C9A H9AC 109.5 . .
H15D C15A H15E 109.5 . .
H15D C15A H15F 109.5 . .
H15E C15A H15F 109.5 . .
C13A C15A H15D 109.5 . .
C13A C15A H15E 109.5 . .
C13A C15A H15F 109.5 . .
O10 C13A C14 110.7(11) . .
O10 C13A H13A 93.3 . .
C14 C13A H13A 93.3 . .
C15A C13A O10 117.6(14) . .
C15A C13A C14 130.6(14) . .
C15A C13A H13A 93.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 Mo2 2.6158(9) .
Mo1 Mo3 2.6086(10) .
Mo1 S1 2.367(2) .
Mo1 O1 1.941(6) .
Mo1 O5 2.135(6) .
Mo1 O3 1.929(6) .
Mo1 O4 1.994(6) .
Mo1 N1 2.241(8) .
Mo2 Mo3 2.6114(9) .
Mo2 S1 2.366(2) .
Mo2 O2 1.921(6) .
Mo2 O1 1.944(6) .
Mo2 O7 1.999(7) .
Mo2 O8 2.133(6) .
Mo2 N3 2.237(8) .
Mo3 S1 2.373(2) .
Mo3 O10 2.003(6) .
Mo3 O11 2.131(6) .
Mo3 O2 1.946(6) .
Mo3 O3 1.934(6) .
Mo3 N5 2.252(8) .
Na1 Na2 3.346(6) 1_565
Na1 O3W 2.514(9) 1_565
Na1 O9 2.287(8) 1_565
Na1 O12 2.348(8) 1_665
Na1 O6 2.284(8) .
Na1 O1W 2.420(9) .
Na1 O2W 2.890(15) 1_565
Na2 Na1 3.346(6) 1_545
Na2 O8 2.383(8) .
Na2 O3W 2.409(9) .
Na2 O9 2.566(10) .
Na2 C8 2.837(13) .
Na2 O2W 2.519(13) .
Na2 O4W 2.376(10) 2_766
Na2 O5W 2.406(10) .
Na2 H5WA 2.6486 .
O10 C13 1.44(2) .
O10 C13A 1.454(18) .
O11 C14 1.268(13) .
O5 C2 1.278(12) .
O4 C1 1.419(13) .
O7 C7 1.406(12) .
O8 C8 1.277(13) .
N1 C6 1.363(13) .
N1 C4 1.321(13) .
N5 C16 1.302(13) .
N5 C18 1.362(13) .
O3W Na1 2.514(9) 1_545
O3W H3WA 0.9785 .
O3W H3WB 1.0012 .
O9 Na1 2.287(8) 1_545
O9 C8 1.239(13) .
N2 H2 0.8800 .
N2 C4 1.328(13) .
N2 C5 1.378(14) .
O12 Na1 2.348(8) 1_445
O12 C14 1.214(14) .
N3 C12 1.392(13) .
N3 C10 1.331(12) .
O6 C2 1.237(13) .
O1W H1WA 0.8495 .
O1W H1WB 0.8502 .
N6 H6 0.8800 .
N6 C16 1.344(13) .
N6 C17 1.379(14) .
N4 H4 0.8800 .
N4 C11 1.393(13) .
N4 C10 1.328(12) .
O7W H7WA 0.8550 .
O7W H7WB 0.8707 .
O9W H9WA 0.8171 .
O9W H9WB 0.8396 .
C6 H6A 0.9500 .
C6 C5 1.350(15) .
C4 H4A 0.9500 .
C16 H16 0.9500 .
O6W H6WA 0.9843 .
O6W H6WB 0.9424 .
C18 H18 0.9500 .
C18 C17 1.339(14) .
C11 H11 0.9500 .
C11 C12 1.333(14) .
C17 H17 0.9500 .
C2 C1 1.507(17) .
C12 H12 0.9500 .
C10 H10 0.9500 .
C8 C7 1.515(18) .
O10W H10A 0.8463 .
O10W H10B 0.8395 .
C5 H5 0.9500 .
C14 C13 1.61(3) .
C14 C13A 1.51(2) .
O2W Na1 2.890(15) 1_545
O2W H2WA 0.856(10) .
O2W H2WB 0.850(10) .
C7 H7A 1.0000 .
C7 H7B 1.0000 .
C7 C9 1.43(3) .
C7 C9A 1.34(3) .
C1 H1A 1.0000 .
C1 H1B 1.0000 .
C1 C3 1.34(3) .
C1 C3A 1.45(2) .
C13 H13 1.0000 .
C13 C15 1.255(17) .
O8W H8WA 0.8450 .
O8W H8WB 1.0216 .
O4W Na2 2.376(10) 2_766
O4W H4WA 0.8627 .
O4W H4WB 0.8461 .
O5W H5WA 0.8495 .
O5W H5WB 0.8644 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C3A H3AA 0.9800 .
C3A H3AB 0.9800 .
C3A H3AC 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C9A H9AA 0.9800 .
C9A H9AB 0.9800 .
C9A H9AC 0.9800 .
C15A H15D 0.9800 .
C15A H15E 0.9800 .
C15A H15F 0.9800 .
C15A C13A 1.254(15) .
C13A H13A 1.0000 .
