#------------------------------------------------------------------------------
#$Date: 2021-04-30 10:58:12 +0300 (Fri, 30 Apr 2021) $
#$Revision: 264719 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/23/1562305.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_1562305
loop_
_publ_author_name
'Zhang, He'
'Yu, Kai'
'Lv, Jing-Hua'
'Wang, Chun-Mei'
'Wang, Chun-Xiao'
'Zhou, Bai-Bin'
_publ_section_title
;
 Assembly of three organic--inorganic hybrid supramolecular materials
 based on reduced molybdenum(V) phosphates
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              22
_journal_page_last               30
_journal_paper_doi               10.1016/j.jssc.2014.05.010
_journal_volume                  217
_journal_year                    2014
_chemical_formula_moiety         'C52 H72 Mo12 N10 Na Ni3 O82 P8'
_chemical_formula_sum            'C52 H72 Mo12 N10 Na Ni3 O82 P8'
_chemical_formula_weight         3747.30
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_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                 131.1020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.0239(17)
_cell_length_b                   23.5020(18)
_cell_length_c                   15.592(2)
_cell_measurement_temperature    293(2)
_cell_volume                     5805.3(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0587
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14412
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.950
_exptl_absorpt_correction_T_max  0.5076
_exptl_absorpt_correction_T_min  0.3113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Higashi, T. (1995). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan.'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3658.0
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.836
_refine_diff_density_min         -2.055
_refine_diff_density_rms         0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5237
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1896P)²+62.7992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                3644
_reflns_number_total             5237
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2014-217-22.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        5805.4(10)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C52 H72 Mo12 N10 Na Ni3 O82 P8 '
_cod_database_code               1562305
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'
'-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
P1 P 0.2888(3) 0.8314(2) 0.0897(4) 0.0661(13) Uani 1 1 d . . .
O20 O 1.0000 0.5440(18) 1.0000 0.259(12) Uani 1 2 d SU . .
H20A H 0.9603 0.5259 0.9403 0.311 Uiso 0.50 1 d PR . .
H20B H 1.0397 0.5259 1.0597 0.311 Uiso 0.50 1 d PR . .
Mo1 Mo 0.29211(7) 1.05499(5) 0.22206(10) 0.0430(4) Uani 1 1 d . . .
Mo2 Mo 0.60952(8) 0.92651(5) 0.41271(11) 0.0426(4) Uani 1 1 d . . .
Mo3 Mo 0.47429(8) 0.87122(5) 0.33297(10) 0.0426(4) Uani 1 1 d . . .
Ni1 Ni 0.5000 1.0000 0.5000 0.0346(8) Uani 1 4 d S . .
P2 P 0.4314(3) 1.0000 0.2003(4) 0.0409(11) Uani 1 2 d S . .
Ni2 Ni 1.0000 0.6251(3) 1.0000 0.163(3) Uani 1 2 d SU . .
P7 P 0.7023(7) 1.0000 0.3417(10) 0.095(3) Uani 1 2 d S . .
O2 O 0.3693(8) 1.0000 0.3483(11) 0.042(2) Uani 1 2 d SU . .
O3 O 0.5350(6) 0.9327(4) 0.4470(8) 0.0394(17) Uani 1 1 d U . .
O4 O 0.6676(9) 1.0000 0.5091(13) 0.055(3) Uani 1 2 d SU . .
O5 O 0.3983(6) 1.0536(4) 0.2184(8) 0.0411(19) Uani 1 1 d U . .
O6 O 0.5273(9) 1.0000 0.2954(12) 0.046(2) Uani 1 2 d SU . .
O7 O 0.3780(6) 0.8831(4) 0.3373(8) 0.0443(19) Uani 1 1 d U . .
O8 O 0.2403(9) 1.0000 0.0992(12) 0.051(3) Uani 1 2 d SU . .
O9 O 0.5334(7) 0.8805(4) 0.2782(9) 0.049(2) Uani 1 1 d U . .
O10 O 0.5168(7) 0.8133(4) 0.4153(9) 0.053(2) Uani 1 1 d U . .
O11 O 0.4068(9) 1.0000 0.0828(11) 0.053(3) Uani 1 2 d SU . .
O12 O 0.2195(6) 1.0679(4) 0.2324(10) 0.058(3) Uani 1 1 d U . .
O13 O 0.6811(7) 0.8812(4) 0.5101(10) 0.060(3) Uani 1 1 d U . .
O14 O 0.3837(7) 0.8308(4) 0.1824(9) 0.065(3) Uani 1 1 d U . .
O15 O 0.2497(7) 0.8829(4) 0.1006(9) 0.063(3) Uani 1 1 d U . .
O16 O 0.6695(7) 0.9470(4) 0.3517(10) 0.058(2) Uani 1 1 d U . .
O17 O 0.2560(9) 0.7768(5) 0.1104(12) 0.087(4) Uani 1 1 d U . .
O18 O 0.2578(9) 0.8227(6) -0.0271(12) 0.099(4) Uani 1 1 d U . .
O19 O 0.8005(15) 1.0000 0.436(2) 0.125(7) Uani 1 2 d SU . .
O1 O 0.6964(16) 1.0000 0.245(2) 0.107(6) Uani 1 2 d SU . .
C1 C 1.0000 0.8863(16) 1.0000 0.155(6) Uani 1 2 d SDU . .
C2 C 1.0672(16) 0.7970(10) 1.033(2) 0.151(6) Uani 1 1 d DU . .
H2 H 1.1152 0.8147 1.0543 0.181 Uiso 1 1 calc R . .
N3 N 1.0000 0.7058(10) 1.0000 0.095(8) Uani 1 2 d SD . .
O21 O 0.891(2) 0.6241(13) 0.835(3) 0.244(10) Uani 1 1 d U . .
H21A H 0.8439 0.6232 0.8191 0.292 Uiso 1 1 d R . .
H21B H 0.8921 0.6241 0.7811 0.292 Uiso 1 1 d R . .
C28 C 0.8764(9) 0.7905(5) 0.7030(8) 0.164(5) Uani 1 1 d GU . .
C3 C 0.8769(11) 0.8497(5) 0.7013(13) 0.166(6) Uani 1 1 d GU . .
H3 H 0.8319 0.8700 0.6845 0.199 Uiso 1 1 calc R . .
C4 C 0.9445(13) 0.8784(7) 0.7247(15) 0.165(6) Uani 1 1 d GU . .
H4 H 0.9448 0.9180 0.7235 0.198 Uiso 1 1 calc R . .
N2 N 1.0117(11) 0.8481(9) 0.7497(15) 0.226(16) Uani 1 1 d GU . .
C5 C 1.0113(10) 0.7890(9) 0.7514(17) 0.163(6) Uani 1 1 d GU . .
H5 H 1.0562 0.7687 0.7681 0.195 Uiso 1 1 calc R . .
C6 C 0.9436(9) 0.7602(7) 0.7280(14) 0.163(6) Uani 1 1 d GU . .
H6 H 0.9433 0.7206 0.7291 0.196 Uiso 1 1 calc R . .
N1 N 0.6704(11) 0.6994(8) 0.5993(15) 0.235(17) Uani 1 1 d GU . .
C7 C 0.6825(11) 0.7543(9) 0.6407(16) 0.169(7) Uani 1 1 d GU . .
H7 H 0.6451 0.7695 0.6474 0.203 Uiso 1 1 calc R . .
C8 C 0.7505(10) 0.7864(7) 0.6722(14) 0.165(6) Uani 1 1 d GU . .
H8 H 0.7586 0.8231 0.7000 0.198 Uiso 1 1 calc R . .
C9 C 0.8064(9) 0.7636(5) 0.6622(9) 0.164(6) Uani 1 1 d GU . .
C10 C 0.7943(10) 0.7087(5) 0.6207(13) 0.173(6) Uani 1 1 d GU . .
H10 H 0.8317 0.6935 0.6140 0.207 Uiso 1 1 calc R . .
C11 C 0.7263(12) 0.6766(7) 0.5892(15) 0.171(7) Uani 1 1 d GU . .
H11 H 0.7182 0.6399 0.5615 0.205 Uiso 1 1 calc R . .
C12 C 1.0000 0.8303(15) 1.0000 0.164(7) Uani 1 2 d SDU . .
C13 C 1.0654(16) 0.7396(11) 1.037(2) 0.159(7) Uani 1 1 d DU . .
H13 H 1.1157 0.7212 1.0689 0.191 Uiso 1 1 calc R . .
O22 O 0.932(2) 0.6248(13) 1.044(3) 0.242(10) Uani 1 1 d U . .
H22A H 0.8781 0.6239 0.9918 0.291 Uiso 1 1 d R . .
H22B H 0.9543 0.6252 1.1134 0.291 Uiso 1 1 d R . .
O1W O 0.8679(13) 1.0000 0.6856(18) 0.105(5) Uani 1 2 d SU . .
H1WA H 0.9082 0.9914 0.6879 0.126 Uiso 0.50 1 d PR . .
H1WB H 0.8461 0.9747 0.6984 0.126 Uiso 0.50 1 d PR . .
O23 O 0.945(3) 0.9168(18) 0.987(5) 0.319(9) Uani 1 1 d DU . .
Na1 Na 1.0000 1.0000 1.0000 0.27(2) Uani 1 4 d SU . .
O2W O 0.1684(15) 0.8960(10) 0.8192(18) 0.166(8) Uani 1 1 d U . .
H2WA H 0.1821 0.8624 0.8458 0.199 Uiso 1 1 d R . .
H2WB H 0.1458 0.9182 0.8355 0.199 Uiso 1 1 d R . .
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'
P P 0.1023 0.0942 '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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
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
O18 P1 O14 114.2(8) . .
O18 P1 O15 114.1(8) . .
O14 P1 O15 111.6(6) . .
O18 P1 O17 103.8(8) . .
O14 P1 O17 106.0(7) . .
O15 P1 O17 106.2(7) . .
Ni2 O20 H20A 120.0 . .
Ni2 O20 H20B 120.0 . .
H20A O20 H20B 120.0 . .
O12 Mo1 O8 105.1(6) . .
O12 Mo1 O2 103.0(5) . .
O8 Mo1 O2 96.1(4) . .
O12 Mo1 O15 95.2(5) . 6_575
O8 Mo1 O15 86.7(4) . 6_575
O2 Mo1 O15 160.2(5) . 6_575
O12 Mo1 O7 96.9(4) . 6_575
O8 Mo1 O7 157.0(5) . 6_575
O2 Mo1 O7 85.4(4) . 6_575
O15 Mo1 O7 84.5(4) 6_575 6_575
O12 Mo1 O5 169.9(4) . .
O8 Mo1 O5 83.6(5) . .
O2 Mo1 O5 80.8(4) . .
O15 Mo1 O5 80.0(4) 6_575 .
O7 Mo1 O5 73.9(3) 6_575 .
O12 Mo1 Mo1 100.5(4) . 6_575
O8 Mo1 Mo1 48.4(3) . 6_575
O2 Mo1 Mo1 49.6(2) . 6_575
O15 Mo1 Mo1 134.8(3) 6_575 6_575
O7 Mo1 Mo1 134.3(2) 6_575 6_575
O5 Mo1 Mo1 89.2(2) . 6_575
O13 Mo2 O9 104.1(5) . .
O13 Mo2 O3 101.9(5) . .
O9 Mo2 O3 95.6(4) . .
O13 Mo2 O16 96.4(5) . .
O9 Mo2 O16 87.2(4) . .
O3 Mo2 O16 160.2(4) . .
O13 Mo2 O4 97.2(6) . .
O9 Mo2 O4 157.7(5) . .
O3 Mo2 O4 86.3(5) . .
O16 Mo2 O4 83.9(5) . .
O13 Mo2 O6 170.7(5) . .
O9 Mo2 O6 84.4(4) . .
O3 Mo2 O6 80.9(4) . .
O16 Mo2 O6 79.9(4) . .
O4 Mo2 O6 74.0(5) . .
O13 Mo2 Mo3 99.7(4) . .
O9 Mo2 Mo3 48.0(3) . .
O3 Mo2 Mo3 49.2(3) . .
O16 Mo2 Mo3 134.8(3) . .
O4 Mo2 Mo3 134.7(4) . .
O6 Mo2 Mo3 88.9(3) . .
O10 Mo3 O9 104.9(5) . .
O10 Mo3 O3 101.6(4) . .
O9 Mo3 O3 95.3(4) . .
O10 Mo3 O14 97.4(5) . .
O9 Mo3 O14 85.9(5) . .
O3 Mo3 O14 159.9(4) . .
O10 Mo3 O7 97.1(4) . .
O9 Mo3 O7 156.9(4) . .
O3 Mo3 O7 86.5(4) . .
O14 Mo3 O7 84.7(4) . .
O10 Mo3 O5 170.7(4) . 6_575
O9 Mo3 O5 83.6(4) . 6_575
O3 Mo3 O5 80.9(3) . 6_575
O14 Mo3 O5 79.3(4) . 6_575
O7 Mo3 O5 74.0(3) . 6_575
O10 Mo3 Mo2 100.2(4) . .
O9 Mo3 Mo2 47.9(3) . .
O3 Mo3 Mo2 48.9(3) . .
O14 Mo3 Mo2 133.4(4) . .
O7 Mo3 Mo2 134.5(2) . .
O5 Mo3 Mo2 88.2(2) 6_575 .
O3 Ni1 O3 96.1(5) 2_656 5_676
O3 Ni1 O3 83.9(5) 2_656 .
O3 Ni1 O3 179.999(2) 5_676 .
O3 Ni1 O3 179.999(2) 2_656 6_575
O3 Ni1 O3 83.9(5) 5_676 6_575
O3 Ni1 O3 96.1(5) . 6_575
O3 Ni1 O2 95.2(4) 2_656 5_676
O3 Ni1 O2 95.2(4) 5_676 5_676
O3 Ni1 O2 84.8(4) . 5_676
O3 Ni1 O2 84.8(4) 6_575 5_676
O3 Ni1 O2 84.8(4) 2_656 .
O3 Ni1 O2 84.8(4) 5_676 .
O3 Ni1 O2 95.2(4) . .
O3 Ni1 O2 95.2(4) 6_575 .
O2 Ni1 O2 179.998(2) 5_676 .
O6 P2 O11 110.6(8) . .
O6 P2 O5 106.7(5) . .
O11 P2 O5 112.1(5) . .
O6 P2 O5 106.7(5) . 6_575
O11 P2 O5 112.1(5) . 6_575
O5 P2 O5 108.5(7) . 6_575
N3 Ni2 O20 180.000(14) . .
N3 Ni2 O22 90.2(9) . .
O20 Ni2 O22 89.8(9) . .
N3 Ni2 O22 90.2(9) . 2_757
O20 Ni2 O22 89.8(9) . 2_757
O22 Ni2 O22 179.6(18) . 2_757
N3 Ni2 O21 90.7(9) . .
O20 Ni2 O21 89.3(9) . .
O22 Ni2 O21 88.2(14) . .
O22 Ni2 O21 91.8(14) 2_757 .
N3 Ni2 O21 90.7(9) . 2_757
O20 Ni2 O21 89.3(9) . 2_757
O22 Ni2 O21 91.8(14) . 2_757
O22 Ni2 O21 88.2(14) 2_757 2_757
O21 Ni2 O21 178.6(18) . 2_757
O1 P7 O16 112.8(8) . .
O1 P7 O16 112.8(8) . 6_575
O16 P7 O16 114.5(9) . 6_575
O1 P7 O19 97.9(16) . .
O16 P7 O19 108.7(9) . .
O16 P7 O19 108.7(9) 6_575 .
Mo1 O2 Mo1 80.8(5) . 6_575
Mo1 O2 Ni1 135.2(4) . .
Mo1 O2 Ni1 135.2(4) 6_575 .
Mo2 O3 Mo3 81.9(3) . .
Mo2 O3 Ni1 134.6(4) . .
Mo3 O3 Ni1 135.3(5) . .
Mo2 O4 Mo2 112.4(7) 6_575 .
P2 O5 Mo3 127.6(6) . 6_575
P2 O5 Mo1 125.6(5) . .
Mo3 O5 Mo1 99.5(3) 6_575 .
P2 O6 Mo2 127.0(4) . 6_575
P2 O6 Mo2 127.0(4) . .
Mo2 O6 Mo2 99.0(5) 6_575 .
Mo1 O7 Mo3 112.0(4) 6_575 .
Mo1 O8 Mo1 83.3(5) . 6_575
Mo2 O9 Mo3 84.1(4) . .
P1 O14 Mo3 138.1(7) . .
P1 O15 Mo1 135.9(7) . 6_575
P7 O16 Mo2 135.2(7) . .
O23 C1 O23 111(6) . 2_757
O23 C1 C12 125(3) . .
O23 C1 C12 125(3) 2_757 .
O23 C1 Na1 55(3) . .
O23 C1 Na1 55(3) 2_757 .
C12 C1 Na1 180.000(8) . .
C13 C2 C12 122(2) . .
C13 C2 H2 118.8 . .
C12 C2 H2 119.1 . .
C13 N3 C13 108(3) 2_757 .
C13 N3 Ni2 126.2(14) 2_757 .
C13 N3 Ni2 126.2(14) . .
Ni2 O21 H21A 119.4 . .
Ni2 O21 H21B 120.6 . .
H21A O21 H21B 120.0 . .
C9 C28 C3 119.3 . .
C9 C28 C6 119.7 . .
C3 C28 C6 120.0 . .
C4 C3 C28 120.0 . .
C4 C3 H3 120.0 . .
C28 C3 H3 120.0 . .
N2 C4 C3 120.0 . .
N2 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 N2 C5 120.0 . .
C6 C5 N2 120.0 . .
C6 C5 H5 120.0 . .
N2 C5 H5 120.0 . .
C5 C6 C28 120.0 . .
C5 C6 H6 120.0 . .
C28 C6 H6 120.0 . .
C7 N1 C11 120.0 . .
C8 C7 N1 120.0 . .
C8 C7 H7 120.0 . .
N1 C7 H7 120.0 . .
C7 C8 C9 120.0 . .
C7 C8 H8 120.0 . .
C9 C8 H8 120.0 . .
C28 C9 C10 118.3 . .
C28 C9 C8 121.3 . .
C10 C9 C8 120.0 . .
C9 C10 C11 120.0 . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C10 C11 N1 120.0 . .
C10 C11 H11 120.0 . .
N1 C11 H11 120.0 . .
C1 C12 C2 124.4(14) . 2_757
C1 C12 C2 124.4(14) . .
C2 C12 C2 111(3) 2_757 .
N3 C13 C2 128(2) . .
N3 C13 H13 115.9 . .
C2 C13 H13 115.7 . .
Ni2 O22 H22A 118.7 . .
Ni2 O22 H22B 121.3 . .
H22A O22 H22B 120.0 . .
H1WA O1W H1WB 120.0 . .
C1 O23 Na1 97(3) . .
O23 Na1 O23 179.997(9) 6_575 2_757
O23 Na1 O23 56.1(15) 6_575 5_777
O23 Na1 O23 123.9(15) 2_757 5_777
O23 Na1 O23 123.9(15) 6_575 .
O23 Na1 O23 56.1(15) 2_757 .
O23 Na1 O23 179.999(6) 5_777 .
O23 Na1 C1 28.0(8) 6_575 5_777
O23 Na1 C1 152.0(7) 2_757 5_777
O23 Na1 C1 28.0(8) 5_777 5_777
O23 Na1 C1 152.0(8) . 5_777
O23 Na1 C1 152.0(8) 6_575 .
O23 Na1 C1 28.0(8) 2_757 .
O23 Na1 C1 152.0(8) 5_777 .
O23 Na1 C1 28.0(8) . .
C1 Na1 C1 180.000(5) 5_777 .
H2WA O2W H2WB 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 O18 1.490(15) .
P1 O14 1.509(12) .
P1 O15 1.534(12) .
P1 O17 1.587(14) .
O20 Ni2 1.91(4) .
O20 H20A 0.8500 .
O20 H20B 0.8500 .
Mo1 O12 1.666(11) .
Mo1 O8 1.945(10) .
Mo1 O2 1.994(10) .
Mo1 O15 2.072(10) 6_575
Mo1 O7 2.083(9) 6_575
Mo1 O5 2.270(9) .
Mo1 Mo1 2.585(2) 6_575
Mo2 O13 1.643(11) .
Mo2 O9 1.927(10) .
Mo2 O3 1.966(9) .
Mo2 O16 2.074(10) .
Mo2 O4 2.078(9) .
Mo2 O6 2.271(9) .
Mo2 Mo3 2.5828(18) .
Mo3 O10 1.670(9) .
Mo3 O9 1.929(10) .
Mo3 O3 1.973(9) .
Mo3 O14 2.040(10) .
Mo3 O7 2.088(10) .
Mo3 O5 2.262(9) 6_575
Ni1 O3 2.127(9) 2_656
Ni1 O3 2.127(9) 5_676
Ni1 O3 2.127(9) .
Ni1 O3 2.127(9) 6_575
Ni1 O2 2.145(13) 5_676
Ni1 O2 2.145(13) .
P2 O6 1.528(15) .
P2 O11 1.542(14) .
P2 O5 1.551(9) .
P2 O5 1.551(9) 6_575
Ni2 N3 1.90(3) .
Ni2 O22 1.96(4) .
Ni2 O22 1.96(4) 2_757
Ni2 O21 2.03(3) .
Ni2 O21 2.03(3) 2_757
P7 O1 1.43(2) .
P7 O16 1.481(11) .
P7 O16 1.481(11) 6_575
P7 O19 1.56(3) .
O2 Mo1 1.994(10) 6_575
O4 Mo2 2.078(9) 6_575
O5 Mo3 2.261(9) 6_575
O6 Mo2 2.271(9) 6_575
O7 Mo1 2.083(9) 6_575
O8 Mo1 1.945(10) 6_575
O15 Mo1 2.072(10) 6_575
C1 O23 1.26(2) .
C1 O23 1.26(2) 2_757
C1 C12 1.32(2) .
C1 Na1 2.67(4) .
C2 C13 1.351(18) .
C2 C12 1.382(18) .
C2 H2 0.9300 .
N3 C13 1.346(19) 2_757
N3 C13 1.346(19) .
O21 H21A 0.8501 .
O21 H21B 0.8501 .
C28 C9 1.3193 .
C28 C3 1.3900 .
C28 C6 1.3900 .
C3 C4 1.3900 .
C3 H3 0.9300 .
C4 N2 1.3900 .
C4 H4 0.9300 .
N2 C5 1.3900 .
C5 C6 1.3900 .
C5 H5 0.9300 .
C6 H6 0.9300 .
N1 C7 1.3900 .
N1 C11 1.3901 .
C7 C8 1.3899 .
C7 H7 0.9300 .
C8 C9 1.3902 .
C8 H8 0.9300 .
C9 C10 1.3898 .
C10 C11 1.3900 .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C2 1.382(19) 2_757
C13 H13 0.9300 .
O22 H22A 0.8500 .
O22 H22B 0.8501 .
O1W H1WA 0.8500 .
O1W H1WB 0.8499 .
O23 Na1 2.22(5) .
Na1 O23 2.22(5) 6_575
Na1 O23 2.22(5) 2_757
Na1 O23 2.22(5) 5_777
Na1 C1 2.67(4) 5_777
O2W H2WA 0.8500 .
O2W H2WB 0.8499 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2W H2WA O18 0.85 1.78 2.51(3) 142.9 1_556
O1W H1WB O12 0.85 2.45 3.26(2) 158.8 5_676
O22 H22B O14 0.85 2.56 3.10(4) 123.1 8_566
O22 H22B O9 0.85 1.94 2.77(4) 164.1 8_566
O22 H22A O18 0.85 2.66 3.28(4) 131.1 8_566
O21 H21B O16 0.85 2.29 2.83(3) 121.5 7_666
O21 H21B O9 0.85 2.28 3.05(4) 150.0 7_666
O21 H21A O1 0.85 3.00 3.23(3) 97.9 7_666
O21 H21A O22 0.85 2.68 2.78(5) 87.6 .
O20 H20B O1 0.85 2.66 3.46(3) 158.2 3_546
O20 H20B O21 0.85 2.65 2.77(4) 89.3 2_757
O20 H20A O1 0.85 2.66 3.46(3) 158.2 7_666
