#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:27:12 +0100 (dom 17 de nov de 2019) $
#$Revision: 230496 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/78/7057864.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_7057864
loop_
_publ_author_name
'Wang, Si-Yuan'
'Dong, Xin'
'Chen, Jun-Fei'
'Zhou, Zhao-Hui'
_publ_section_title
;
 Iron molybdenum nitrilotriacetate and iminodiacetate -- spectroscopy,
 structural characterization and CO2 adsorption
;
_journal_issue                   23
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18526
_journal_paper_doi               10.1039/C8NJ03475C
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         '0.5(C48 H80 Fe4 Mo4 N8 Na12 O76), 8(H2 O)'
_chemical_formula_sum            'C24 H56 Fe2 Mo2 N4 Na6 O46'
_chemical_formula_weight         1578.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-03-20
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-04-25 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.479(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.5180(3)
_cell_length_b                   25.1402(5)
_cell_length_c                   11.0330(3)
_cell_measurement_reflns_used    4904
_cell_measurement_temperature    173
_cell_measurement_theta_max      29.4150
_cell_measurement_theta_min      3.3390
_cell_volume                     2733.02(13)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1903
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -98.00  -5.00   1.00   17.00    --  -22.85   0.00 -30.00   93
  2  ω    -79.00  35.00   1.00   17.00    --  -22.85 -19.00-150.00  114
  3  ω     61.00 103.00   1.00   17.00    --   24.26 178.00 -60.00   42
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0312114000
_diffrn_orient_matrix_UB_12      0.0097833000
_diffrn_orient_matrix_UB_13      0.0638760000
_diffrn_orient_matrix_UB_21      -0.0638176000
_diffrn_orient_matrix_UB_22      0.0092640000
_diffrn_orient_matrix_UB_23      -0.0003277000
_diffrn_orient_matrix_UB_31      -0.0115196000
_diffrn_orient_matrix_UB_32      -0.0247811000
_diffrn_orient_matrix_UB_33      0.0251275000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.862
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13230
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.985
_diffrn_reflns_theta_min         3.130
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.139
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_description       block
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.413
_refine_diff_density_min         -1.094
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         6869
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0398P)²+7.7403P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1041
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6110
_reflns_number_total             6869
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj03475c2.cif
_cod_data_source_block           exp_17078
_cod_depositor_comments
'Adding full bibliography for 7057864--7057867.cif.'
_cod_database_code               7057864
_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.
;
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H8WA-O8W = H8WB-O8W = H5WA-O5W = H5WB-O5W
 0.85 with sigma of 0.01
 H8WA-H8WB = H5WA-H5WB
 1.388 with sigma of 0.001
3.a Free rotating group:
 O7W(H7WA,H7WB), O6W(H6WA,H6WB), O3W(H3WA,H3WB), O2W(H2WA,H2WB)
3.b Rotating group:
 O1W(H1WA,H1WB), O4W(H4WA,H4WB)
3.c Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C5(H5A,H5B), C3(H3A,H3B), C1(H1A,H1B), C7(H7A,H7B), C11(H11A,H11B)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.125
_oxdiff_exptl_absorpt_empirical_full_min 0.917
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Mo1 Mo 0.72918(2) 0.34585(2) -0.00872(2) 0.01104(2) Uani 1 1 d .
Fe1 Fe 0.61204(2) 0.39822(2) 0.24994(2) 0.01116(4) Uani 1 1 d .
Na1 Na 0.38697(5) 0.32338(2) 0.67055(5) 0.01883(13) Uani 1 1 d .
Na2 Na 0.83513(6) 0.51846(2) 0.43366(6) 0.03336(16) Uani 1 1 d .
O10 O 0.55466(9) 0.46918(4) 0.18013(8) 0.0203(2) Uani 1 1 d .
O7 O 0.68749(9) 0.37596(3) 0.11999(8) 0.0183(2) Uani 1 1 d .
O9 O 0.79576(9) 0.28395(4) 0.04828(9) 0.0200(2) Uani 1 1 d .
O8 O 0.57360(9) 0.33479(4) -0.12558(9) 0.0184(2) Uani 1 1 d .
O14 O 0.17998(9) 0.65771(3) 0.15311(8) 0.0208(2) Uani 1 1 d .
O5 O 0.79721(9) 0.42228(3) 0.36644(8) 0.0174(2) Uani 1 1 d .
O6 O 1.00980(9) 0.39472(4) 0.46735(9) 0.0198(2) Uani 1 1 d .
O12 O 0.06950(9) 0.62020(4) -0.08384(9) 0.0220(3) Uani 1 1 d .
O13 O -0.04688(9) 0.54892(4) -0.17625(9) 0.0224(2) Uani 1 1 d .
O1 O 0.46009(9) 0.34632(4) 0.16225(9) 0.0217(3) Uani 1 1 d .
O8W O 1.02278(10) 0.51782(4) 0.36559(9) 0.0271(2) Uani 1 1 d D
O2 O 0.42834(10) 0.26329(4) 0.08660(9) 0.0232(3) Uani 1 1 d .
O1W O 0.18874(10) 0.31214(4) 0.47903(10) 0.0267(3) Uani 1 1 d .
H1WA H 0.2063 0.3228 0.4098 0.040 Uiso 1 1 d GR
H1WB H 0.1227 0.3336 0.4816 0.040 Uiso 1 1 d GR
N2 N 0.27454(9) 0.56550(4) 0.08432(9) 0.0123(2) Uani 1 1 d .
O4 O 0.51119(10) 0.37358(4) 0.56759(9) 0.0260(2) Uani 1 1 d .
N1 N 0.68871(10) 0.32476(4) 0.35731(9) 0.0127(2) Uani 1 1 d .
O15 O 0.09919(9) 0.61776(4) 0.28994(9) 0.0250(2) Uani 1 1 d .
O3 O 0.53993(10) 0.40819(4) 0.39375(9) 0.0281(2) Uani 1 1 d .
O5W O 0.24406(11) 0.39848(4) 0.70153(10) 0.0320(3) Uani 1 1 d D
O4W O 0.30374(10) 0.26896(5) 0.80388(10) 0.0316(3) Uani 1 1 d .
H4WA H 0.2162 0.2752 0.7854 0.047 Uiso 1 1 d GR
H4WB H 0.3404 0.2786 0.8858 0.047 Uiso 1 1 d GR
O11 O 0.33855(10) 0.45956(4) 0.16404(12) 0.0356(3) Uani 1 1 d .
O7W O 0.24118(13) 0.38418(5) 0.95087(11) 0.0407(4) Uani 1 1 d .
H7WA H 0.1931 0.3599 0.9714 0.061 Uiso 1 1 d G
H7WB H 0.3249 0.3748 0.9918 0.061 Uiso 1 1 d G
O6W O 0.01879(12) 0.27975(5) 0.71853(13) 0.0474(4) Uani 1 1 d .
H6WA H -0.0228 0.3098 0.7173 0.071 Uiso 1 1 d G
H6WB H -0.0458 0.2575 0.6796 0.071 Uiso 1 1 d G
O3W O 0.22306(12) 0.35843(6) 0.25540(12) 0.0474(4) Uani 1 1 d .
H3WA H 0.1674 0.3347 0.2084 0.071 Uiso 1 1 d G
H3WB H 0.1764 0.3879 0.2400 0.071 Uiso 1 1 d G
C10 C 0.05749(12) 0.57032(5) -0.10172(11) 0.0154(3) Uani 1 1 d .
C9 C 0.17845(12) 0.53604(5) -0.02735(12) 0.0164(3) Uani 1 1 d .
H9A H 0.1463 0.5037 0.0045 0.020 Uiso 1 1 calc R
H9B H 0.2262 0.5247 -0.0860 0.020 Uiso 1 1 calc R
C5 C 0.83743(12) 0.32875(5) 0.39543(12) 0.0167(3) Uani 1 1 d .
H5A H 0.8661 0.3116 0.3284 0.020 Uiso 1 1 calc R
H5B H 0.8805 0.3092 0.4775 0.020 Uiso 1 1 calc R
C6 C 0.88702(12) 0.38605(5) 0.41294(11) 0.0144(3) Uani 1 1 d .
C3 C 0.64179(13) 0.32344(5) 0.47005(11) 0.0188(3) Uani 1 1 d .
H3A H 0.7221 0.3210 0.5504 0.023 Uiso 1 1 calc R
H3B H 0.5868 0.2909 0.4643 0.023 Uiso 1 1 calc R
C2 C 0.49514(12) 0.29709(5) 0.16316(11) 0.0168(3) Uani 1 1 d .
C12 C 0.16267(12) 0.61664(5) 0.21433(12) 0.0170(3) Uani 1 1 d .
C1 C 0.62948(13) 0.28084(5) 0.26539(12) 0.0170(3) Uani 1 1 d .
H1A H 0.6147 0.2496 0.3135 0.020 Uiso 1 1 calc R
H1B H 0.6941 0.2704 0.2225 0.020 Uiso 1 1 calc R
C7 C 0.41447(12) 0.54469(5) 0.11895(12) 0.0161(3) Uani 1 1 d .
H7A H 0.4750 0.5662 0.1914 0.019 Uiso 1 1 calc R
H7B H 0.4444 0.5498 0.0441 0.019 Uiso 1 1 calc R
C8 C 0.43265(13) 0.48651(5) 0.15773(12) 0.0175(3) Uani 1 1 d .
C4 C 0.55797(12) 0.37153(5) 0.47958(12) 0.0177(3) Uani 1 1 d .
O2W O 0.10446(14) 0.20590(6) 0.52014(15) 0.0599(5) Uani 1 1 d .
H2WA H 0.1300 0.2383 0.5145 0.090 Uiso 1 1 d G
H2WB H 0.0166 0.2080 0.4980 0.090 Uiso 1 1 d G
C11 C 0.22851(13) 0.56508(5) 0.19721(12) 0.0199(3) Uani 1 1 d .
H11A H 0.3075 0.5580 0.2766 0.024 Uiso 1 1 calc R
H11B H 0.1629 0.5357 0.1866 0.024 Uiso 1 1 calc R
Na3 Na 0.65336(15) 0.52917(7) 0.50237(17) 0.1646(6) Uani 1 1 d .
H8WA H 1.0448(8) 0.54875(2) 0.34941(14) 0.029(4) Uiso 1 1 d D
H8WB H 1.0265(9) 0.49627(2) 0.30784(13) 0.062(7) Uiso 1 1 d D
H5WA H 0.24833(17) 0.39798(7) 0.78030(5) 0.046(6) Uiso 1 1 d D
H5WB H 0.16921(16) 0.38446(7) 0.65449(5) 0.088(9) Uiso 1 1 d 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'
Fe Fe 0.3463 0.8444 '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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 '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
O7 Mo1 O14 155.36(4) . 3_665
O7 Mo1 O12 86.00(4) . 3_665
O7 Mo1 N2 84.46(4) . 3_665
O9 Mo1 O7 105.76(4) . .
O9 Mo1 O14 90.21(4) . 3_665
O9 Mo1 O12 88.77(4) . 3_665
O9 Mo1 N2 157.75(4) . 3_665
O8 Mo1 O7 103.32(4) . .
O8 Mo1 O9 106.60(4) . .
O8 Mo1 O14 89.46(4) . 3_665
O8 Mo1 O12 158.68(4) . 3_665
O8 Mo1 N2 89.65(4) . 3_665
O14 Mo1 O12 75.51(4) 3_665 3_665
O14 Mo1 N2 74.51(4) 3_665 3_665
O12 Mo1 N2 71.98(3) 3_665 3_665
O10 Fe1 O5 94.23(3) . .
O10 Fe1 O1 108.45(4) . .
O10 Fe1 N1 171.15(4) . .
O10 Fe1 O3 92.74(4) . .
O7 Fe1 O10 96.97(4) . .
O7 Fe1 O5 90.23(4) . .
O7 Fe1 O1 85.41(4) . .
O7 Fe1 N1 89.32(4) . .
O7 Fe1 O3 170.20(4) . .
O5 Fe1 O1 157.26(4) . .
O5 Fe1 N1 79.47(3) . .
O1 Fe1 N1 78.17(3) . .
O3 Fe1 O5 90.38(4) . .
O3 Fe1 O1 90.27(4) . .
O3 Fe1 N1 81.17(4) . .
O8 Na1 O2 105.10(3) 1_556 4_566
O8 Na1 O5W 96.51(4) 1_556 .
O8 Na1 Na3 103.96(3) 1_556 3_666
O2 Na1 O5W 155.34(4) 4_566 .
O2 Na1 Na3 128.61(4) 4_566 3_666
O1W Na1 O8 174.99(5) . 1_556
O1W Na1 O2 77.25(3) . 4_566
O1W Na1 O5W 80.33(4) . .
O1W Na1 Na3 77.43(3) . 3_666
O4 Na1 O8 88.77(4) . 1_556
O4 Na1 O2 95.23(4) . 4_566
O4 Na1 O1W 95.45(4) . .
O4 Na1 O5W 96.97(4) . .
O4 Na1 O4W 169.01(4) . .
O4 Na1 Na3 44.34(4) . 3_666
O5W Na1 Na3 54.35(4) . 3_666
O4W Na1 O8 81.31(4) . 1_556
O4W Na1 O2 82.88(4) . 4_566
O4W Na1 O1W 94.69(4) . .
O4W Na1 O5W 88.91(4) . .
O4W Na1 Na3 143.10(4) . 3_666
O5 Na2 Na2 84.09(3) . 3_766
O5 Na2 O6 154.27(4) . 3_766
O5 Na2 O5W 129.24(4) . 3_666
O6 Na2 Na2 70.51(3) 3_766 3_766
O8W Na2 Na2 44.55(3) . 3_766
O8W Na2 Na2 43.76(3) 3_766 3_766
O8W Na2 O5 87.91(4) . .
O8W Na2 O5 83.64(3) 3_766 .
O8W Na2 O6 71.32(4) . 3_766
O8W Na2 O6 80.81(3) 3_766 3_766
O8W Na2 O8W 88.31(4) . 3_766
O8W Na2 O5W 87.54(4) . 3_666
O8W Na2 O5W 146.63(4) 3_766 3_666
O5W Na2 Na2 123.81(4) 3_666 3_766
O5W Na2 O6 66.51(3) 3_666 3_766
Na3 Na2 Na2 136.98(5) . 3_766
Na3 Na2 O5 98.33(6) . .
Na3 Na2 O6 102.97(5) . 3_766
Na3 Na2 O8W 93.54(5) . 3_766
Na3 Na2 O8W 173.65(6) . .
Na3 Na2 O5W 87.58(6) . 3_666
C8 O10 Fe1 122.12(9) . .
Mo1 O7 Fe1 168.31(5) . .
Mo1 O8 Na1 164.64(6) . 1_554
C12 O14 Mo1 123.02(9) . 3_665
Fe1 O5 Na2 119.60(4) . .
C6 O5 Fe1 117.01(7) . .
C6 O5 Na2 123.03(7) . .
C6 O6 Na2 135.59(8) . 3_766
C10 O12 Mo1 119.21(8) . 3_665
C2 O1 Fe1 115.99(7) . .
Na2 O8W Na2 91.69(4) . 3_766
C2 O2 Na1 119.08(8) . 4_565
C9 N2 Mo1 104.66(7) . 3_665
C7 N2 Mo1 108.35(7) . 3_665
C7 N2 C9 111.31(9) . .
C7 N2 C11 111.55(9) . .
C11 N2 Mo1 109.32(7) . 3_665
C11 N2 C9 111.36(10) . .
Na1 O4 Na3 101.30(5) . 3_666
C4 O4 Na1 142.44(9) . .
C4 O4 Na3 100.86(9) . 3_666
C5 N1 Fe1 104.48(7) . .
C5 N1 C3 113.05(9) . .
C5 N1 C1 113.34(10) . .
C3 N1 Fe1 107.66(7) . .
C1 N1 Fe1 105.74(6) . .
C1 N1 C3 111.85(10) . .
C4 O3 Fe1 119.66(9) . .
Na1 O5W Na2 129.00(5) . 3_666
O12 C10 C9 117.26(10) . .
O13 C10 O12 123.27(11) . .
O13 C10 C9 119.47(11) . .
N2 C9 C10 111.27(10) . .
N1 C5 C6 112.53(10) . .
O5 C6 C5 116.73(10) . .
O6 C6 O5 124.48(11) . .
O6 C6 C5 118.77(10) . .
N1 C3 C4 114.15(10) . .
O1 C2 C1 116.85(10) . .
O2 C2 O1 124.34(10) . .
O2 C2 C1 118.81(11) . .
O14 C12 C11 117.98(12) . .
O15 C12 O14 123.13(12) . .
O15 C12 C11 118.83(12) . .
N1 C1 C2 111.46(10) . .
N2 C7 C8 115.41(10) . .
O10 C8 C7 113.39(11) . .
O11 C8 O10 124.84(12) . .
O11 C8 C7 121.76(12) . .
O4 C4 O3 123.53(12) . .
O4 C4 C3 119.20(11) . .
O3 C4 C3 117.26(12) . .
N2 C11 C12 113.36(10) . .
Na2 Na3 Na1 85.17(5) . 3_666
Na2 Na3 O4 119.39(8) . 3_666
Na2 Na3 Na3 143.68(10) . 3_666
O4 Na3 Na1 34.36(3) 3_666 3_666
O4 Na3 Na3 83.71(6) 3_666 3_666
Na3 Na3 Na1 114.93(6) 3_666 3_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O7 1.7938(10) .
Mo1 O9 1.7317(9) .
Mo1 O8 1.7150(8) .
Mo1 O14 2.1270(11) 3_665
Mo1 O12 2.1776(9) 3_665
Mo1 N2 2.3754(10) 3_665
Fe1 O10 1.9530(9) .
Fe1 O7 1.9480(10) .
Fe1 O5 2.0148(8) .
Fe1 O1 2.0276(9) .
Fe1 N1 2.1900(10) .
Fe1 O3 1.9995(11) .
Na1 O8 2.4301(9) 1_556
Na1 O2 2.4651(11) 4_566
Na1 O1W 2.4103(10) .
Na1 O4 2.3725(12) .
Na1 O5W 2.5102(13) .
Na1 O4W 2.3882(13) .
Na1 Na3 4.1226(19) 3_666
Na2 Na2 3.3883(12) 3_766
Na2 O5 2.5196(11) .
Na2 O6 2.7150(11) 3_766
Na2 O8W 2.3780(10) 3_766
Na2 O8W 2.3446(13) .
Na2 O5W 2.5317(12) 3_666
Na2 Na3 2.3058(19) .
O10 C8 1.2947(16) .
O8 Na1 2.4301(9) 1_554
O14 Mo1 2.1270(10) 3_665
O14 C12 1.2813(16) .
O5 C6 1.2830(14) .
O6 Na2 2.7150(11) 3_766
O6 C6 1.2381(14) .
O12 Mo1 2.1777(9) 3_665
O12 C10 1.2688(15) .
O13 C10 1.2406(14) .
O1 C2 1.2903(16) .
O8W Na2 2.3781(10) 3_766
O2 Na1 2.4651(11) 4_565
O2 C2 1.2305(15) .
N2 Mo1 2.3754(10) 3_665
N2 C9 1.4889(14) .
N2 C7 1.4807(15) .
N2 C11 1.4858(18) .
O4 C4 1.2337(18) .
O4 Na3 2.938(2) 3_666
N1 C5 1.4743(15) .
N1 C3 1.4904(18) .
N1 C1 1.4811(15) .
O15 C12 1.2378(18) .
O3 C4 1.2869(16) .
O5W Na2 2.5317(12) 3_666
O11 C8 1.2214(18) .
C10 C9 1.5179(16) .
C5 C6 1.5213(17) .
C3 C4 1.5215(19) .
C2 C1 1.5233(15) .
C12 C11 1.5122(19) .
C7 C8 1.5172(17) .
Na3 Na1 4.1225(19) 3_666
Na3 O4 2.938(2) 3_666
Na3 Na3 3.527(3) 3_666
