#------------------------------------------------------------------------------
#$Date: 2019-11-24 02:36:20 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236288 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/65/7236541.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_7236541
loop_
_publ_author_name
'Huang, Qing'
'Wei, Tao'
'Zhang, Mi'
'Dong, Long-Zhang'
'Zhang, A-Man'
'Li, Shun-Li'
'Liu, Wen-Jing'
'Liu, Jiang'
'Lan, Ya-Qian'
_publ_section_title
;
 A highly stable polyoxometalate-based metal--organic framework with
 π--π stacking for enhancing lithium ion battery performance
;
_journal_issue                   18
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              8477
_journal_paper_doi               10.1039/C7TA00900C
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C32 H18 Mo12 N6 O48 P Zn4'
_chemical_formula_sum            'C32 H18 Mo12 N6 O48 P Zn4'
_chemical_formula_weight         2698.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc1n5jp1
_audit_creation_date             2016-12-08
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_audit_update_record
;
2016-12-27 deposited with the CCDC.
2017-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 128.0100(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   54.438(2)
_cell_length_b                   14.5003(6)
_cell_length_c                   39.5817(17)
_cell_measurement_reflns_used    9546
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.882
_cell_measurement_theta_min      2.498
_cell_volume                     24617.6(18)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 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      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       70
_diffrn_reflns_limit_h_min       -70
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            202943
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.482
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    2.012
_exptl_absorpt_correction_T_max  0.2302
_exptl_absorpt_correction_T_min  0.0971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0644 before and 0.0496 after correction.
The Ratio of minimum to maximum transmission is 0.4218.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'dull dark black'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       block
_exptl_crystal_F_000             10200
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.175
_refine_diff_density_min         -2.587
_refine_diff_density_rms         0.377
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     928
_refine_ls_number_reflns         28198
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.1406
_refine_ls_R_factor_gt           0.1331
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0287P)²+3531.5039P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2917
_refine_ls_wR_factor_ref         0.2970
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25776
_reflns_number_total             28198
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ta00900c2.cif
_cod_data_source_block           NNU-12
_cod_original_cell_volume        24617.9(18)
_cod_database_code               7236541
_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.
;
_shelx_estimated_absorpt_t_max   0.794
_shelx_estimated_absorpt_t_min   0.399
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H4(0.061) H15(0.052) H4A(0.06) H30(0.057) H28(0.053) H27(0.055)
 H31(0.06) H19(0.073) H7(0.058) H6(0.078) H3(0.064) H23(0.08) H1(0.048)
 H20(0.061) H22(0.082) H14(0.055) H11(0.074) H12(0.104)
 Fixed X: H4(0.1228) H15(0.1391) H4A(0.1091) H30(0.5542) H28(0.4803)
 H27(0.4481) H31(0.5221) H19(0.3187) H7(0.1271) H6(0.1245) H3(0.1113)
 H23(0.3366) H1(0.4852) H20(0.3719) H22(0.3896) H14(0.1345) H11(0.0802)
 H12(0.0767)
 Fixed Y: H4(1.4297) H15(1.2925) H4A(1.2629) H30(0.2944) H28(0.1246)
 H27(0.2483) H31(0.4233) H19(0.4303) H7(1.5472) H6(1.537) H3(1.2757)
 H23(0.6948) H1(0.5389) H20(0.4064) H22(0.6574) H14(1.169) H11(1.1673)
 H12(1.0453)
 Fixed Z: H4(0.3848) H15(0.4337) H4A(0.2541) H30(0.8874) H28(0.8329)
 H27(0.7958) H31(0.8593) H19(0.6703) H7(0.22) H6(0.2756) H3(0.1992) H23(0.7117)
 H1(0.8236) H20(0.7072) H22(0.7518) H14(0.4678) H11(0.3212) H12(0.3508)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_refinement_flags_adp
Mo11 Mo 0.17362(3) 0.48442(9) 0.48721(4) 0.0266(3) Uani 1 1 d . .
Mo7 Mo 0.19348(3) 0.71286(10) 0.50748(4) 0.0286(3) Uani 1 1 d . .
Mo1 Mo 0.15235(4) 0.85132(9) 0.59034(4) 0.0348(3) Uani 1 1 d . .
Mo4 Mo 0.07250(3) 0.68445(10) 0.42900(4) 0.0304(3) Uani 1 1 d . .
Mo2 Mo 0.08280(3) 0.79362(9) 0.51381(5) 0.0310(3) Uani 1 1 d . .
Mo12 Mo 0.16897(3) 0.37641(9) 0.55285(5) 0.0320(3) Uani 1 1 d . .
Mo8 Mo 0.11758(3) 0.64848(10) 0.42458(4) 0.0312(3) Uani 1 1 d . .
Mo3 Mo 0.20620(3) 0.79594(9) 0.57507(4) 0.0306(3) Uani 1 1 d . .
Mo9 Mo 0.18709(4) 0.50048(11) 0.63855(5) 0.0418(4) Uani 1 1 d . .
Mo5 Mo 0.20280(4) 0.67397(11) 0.65120(4) 0.0404(4) Uani 1 1 d . .
Mo6 Mo 0.06708(4) 0.56188(11) 0.50306(6) 0.0444(4) Uani 1 1 d . .
Zn1 Zn 0.12910(4) 0.86106(12) 0.48523(5) 0.0273(4) Uani 1 1 d . .
Mo10 Mo 0.10814(4) 0.43515(11) 0.55294(7) 0.0489(5) Uani 1 1 d . .
Zn3 Zn 0.22567(4) 0.55099(13) 0.59381(6) 0.0299(4) Uani 1 1 d . .
Zn4 Zn 0.09930(4) 0.44710(14) 0.45615(7) 0.0395(5) Uani 1 1 d . .
Zn2 Zn 0.12291(6) 0.65713(15) 0.60630(8) 0.0491(6) Uani 1 1 d . .
P1 P 0.14461(8) 0.6244(2) 0.53615(11) 0.0194(6) Uani 1 1 d . .
O4 O 0.1657(2) 0.6994(6) 0.5701(3) 0.0211(19) Uani 1 1 d . U
O2 O 0.1529(2) 0.6171(6) 0.5048(3) 0.0166(17) Uani 1 1 d . .
O27 O 0.2140(3) 0.5701(7) 0.6315(3) 0.032(2) Uani 1 1 d . .
O1 O 0.1097(2) 0.6531(6) 0.5094(3) 0.024(2) Uani 1 1 d . .
O3 O 0.1493(2) 0.5311(7) 0.5581(3) 0.025(2) Uani 1 1 d . .
O25 O 0.2174(2) 0.6748(7) 0.5674(3) 0.029(2) Uani 1 1 d . .
O36 O 0.1439(2) 0.4166(7) 0.4928(3) 0.025(2) Uani 1 1 d . .
O26 O 0.0908(2) 0.5701(8) 0.4296(4) 0.037(3) Uani 1 1 d . .
O37 O 0.1965(2) 0.4624(7) 0.5496(3) 0.027(2) Uani 1 1 d . .
O6 O 0.1200(2) 0.8528(7) 0.5269(3) 0.026(2) Uani 1 1 d . .
O14 O 0.1722(2) 0.8117(7) 0.5140(3) 0.029(2) Uani 1 1 d . .
O15 O 0.1085(2) 0.7549(7) 0.4450(3) 0.025(2) Uani 1 1 d . .
O8 O 0.1787(4) 0.7894(8) 0.6407(4) 0.049(3) Uani 1 1 d . .
O38 O 0.1869(3) 0.3944(10) 0.4741(4) 0.043(3) Uani 1 1 d . .
O28 O 0.0862(2) 0.4636(7) 0.4925(4) 0.041(3) Uani 1 1 d . .
O35 O 0.1930(3) 0.3985(8) 0.6098(4) 0.037(3) Uani 1 1 d . .
O39 O 0.1817(3) 0.2727(9) 0.5495(5) 0.051(3) Uani 1 1 d . .
O23 O 0.1587(3) 0.7053(8) 0.4487(3) 0.036(3) Uani 1 1 d . .
O33 O 0.2001(2) 0.5768(8) 0.4991(3) 0.030(2) Uani 1 1 d . .
O43 O 0.2692(3) 0.5230(10) 0.6276(4) 0.045(3) Uani 1 1 d . .
O19 O 0.1664(4) 0.6115(8) 0.6376(4) 0.048(4) Uani 1 1 d . .
O40 O 0.0475(2) 0.6014(8) 0.4405(4) 0.039(3) Uani 1 1 d . .
O34 O 0.1329(3) 0.3509(7) 0.5447(4) 0.041(3) Uani 1 1 d . .
O7 O 0.0667(2) 0.7851(7) 0.4589(4) 0.030(2) Uani 1 1 d . .
O9 O 0.1176(3) 0.7723(9) 0.5765(3) 0.043(3) Uani 1 1 d . .
O5 O 0.1799(2) 0.8825(7) 0.5822(4) 0.042(3) Uani 1 1 d . .
O24 O 0.0994(4) 0.6641(12) 0.3725(4) 0.069(5) Uani 1 1 d . .
O17 O 0.2274(2) 0.7509(7) 0.6368(3) 0.039(3) Uani 1 1 d . .
O12 O 0.0644(3) 0.8826(8) 0.5161(4) 0.046(3) Uani 1 1 d . .
O31 O 0.0862(4) 0.3607(10) 0.5551(7) 0.081(6) Uani 1 1 d . .
O20 O 0.0996(3) 0.5554(9) 0.5651(4) 0.043(3) Uani 1 1 d . U
O48 O 0.5700(3) 0.1389(10) 0.9122(6) 0.067(5) Uani 1 1 d . .
O10 O 0.0622(3) 0.6906(8) 0.5138(5) 0.052(4) Uani 1 1 d . .
O32 O 0.1403(3) 0.5285(9) 0.4353(4) 0.043(3) Uani 1 1 d . .
O30 O 0.1469(4) 0.4379(10) 0.6177(5) 0.066(5) Uani 1 1 d . .
N4 N 0.1200(4) 1.4055(11) 0.3628(5) 0.051(4) Uani 1 1 d . .
H4 H 0.1228 1.4297 0.3848 0.061 Uiso 1 1 calc R .
O21 O 0.0354(4) 0.5155(11) 0.4924(7) 0.081(6) Uani 1 1 d . .
O13 O 0.2353(3) 0.8666(8) 0.5867(4) 0.053(4) Uani 1 1 d . .
O22 O 0.2183(3) 0.7619(10) 0.5017(5) 0.055(4) Uani 1 1 d . .
O11 O 0.1455(4) 0.9525(8) 0.6042(4) 0.051(3) Uani 1 1 d . .
N6 N 0.1103(4) 1.3063(10) 0.3169(5) 0.047(4) Uani 1 1 d . .
C8 C 0.1148(4) 1.3869(12) 0.3071(5) 0.037(4) Uani 1 1 d . .
O46 O 0.1146(4) 1.3449(11) 0.1464(5) 0.068(5) Uani 1 1 d . .
O16 O 0.0435(3) 0.7099(9) 0.3771(4) 0.046(3) Uani 1 1 d . .
O29 O 0.2096(4) 0.4602(12) 0.6901(5) 0.077(5) Uani 1 1 d . .
O44 O 0.2782(3) 0.6570(11) 0.6605(5) 0.071(5) Uani 1 1 d . .
C15 C 0.1262(4) 1.2429(13) 0.4176(6) 0.044(4) Uani 1 1 d . U
H15 H 0.1391 1.2925 0.4337 0.052 Uiso 1 1 calc R .
O41 O 0.1310(4) 0.9841(8) 0.4699(5) 0.059(4) Uani 1 1 d . .
N5 N 0.1230(4) 1.4517(11) 0.3362(5) 0.044(4) Uani 1 1 d . .
C5 C 0.1159(4) 1.4006(13) 0.2720(5) 0.034(4) Uani 1 1 d . .
C4 C 0.1124(5) 1.3206(16) 0.2472(6) 0.050(5) Uani 1 1 d . .
H4A H 0.1091 1.2629 0.2541 0.060 Uiso 1 1 calc R .
C9 C 0.1123(5) 1.3179(12) 0.3512(6) 0.046(4) Uani 1 1 d . .
C10 C 0.1090(4) 1.2441(12) 0.3727(5) 0.039(4) Uani 1 1 d . .
N2 N 0.4285(3) 0.4186(10) 0.7722(5) 0.044(4) Uani 1 1 d . .
O47 O 0.5313(3) 0.0488(11) 0.8899(6) 0.091(7) Uani 1 1 d . .
C25 C 0.4592(3) 0.4272(11) 0.8014(5) 0.030(3) Uani 1 1 d . U
C26 C 0.4810(3) 0.3498(12) 0.8222(5) 0.034(4) Uani 1 1 d . .
C30 C 0.5327(4) 0.2871(12) 0.8708(6) 0.047(5) Uani 1 1 d . .
H30 H 0.5542 0.2944 0.8874 0.057 Uiso 1 1 calc R .
C28 C 0.4883(4) 0.1838(13) 0.8369(6) 0.044(4) Uani 1 1 d . .
H28 H 0.4803 0.1246 0.8329 0.053 Uiso 1 1 calc R .
C27 C 0.4695(4) 0.2579(13) 0.8156(6) 0.046(5) Uani 1 1 d . .
H27 H 0.4481 0.2483 0.7958 0.055 Uiso 1 1 calc R .
C29 C 0.5210(3) 0.2018(12) 0.8656(5) 0.039(4) Uani 1 1 d . .
C32 C 0.5417(4) 0.1250(14) 0.8899(6) 0.045(5) Uani 1 1 d . .
C31 C 0.5138(3) 0.3642(14) 0.8523(6) 0.050(5) Uani 1 1 d . .
H31 H 0.5221 0.4233 0.8593 0.060 Uiso 1 1 calc R .
C24 C 0.4180(4) 0.5045(13) 0.7651(5) 0.044(4) Uani 1 1 d . .
O18 O 0.2291(4) 0.6755(11) 0.7060(4) 0.071(5) Uani 1 1 d . .
C18 C 0.3213(4) 0.5672(14) 0.6835(5) 0.040(4) Uani 1 1 d . .
C19 C 0.3327(4) 0.4785(14) 0.6855(8) 0.061(6) Uani 1 1 d . .
H19 H 0.3187 0.4303 0.6703 0.073 Uiso 1 1 calc R .
C7 C 0.1233(5) 1.4902(14) 0.2267(5) 0.048(5) Uani 1 1 d . .
H7 H 0.1271 1.5472 0.2200 0.058 Uiso 1 1 calc R .
C6 C 0.1217(6) 1.4839(16) 0.2604(6) 0.065(7) Uani 1 1 d . .
H6 H 0.1245 1.5370 0.2756 0.078 Uiso 1 1 calc R .
C3 C 0.1139(5) 1.3281(15) 0.2147(6) 0.054(6) Uani 1 1 d . .
H3 H 0.1113 1.2757 0.1992 0.064 Uiso 1 1 calc R .
C13 C 0.1064(4) 1.0905(12) 0.4129(6) 0.051(5) Uani 1 1 d . .
C23 C 0.3429(5) 0.6362(16) 0.7104(7) 0.066(7) Uani 1 1 d . .
H23 H 0.3366 0.6948 0.7117 0.080 Uiso 1 1 calc R .
C16 C 0.1063(5) 1.0081(15) 0.4339(9) 0.062(7) Uani 1 1 d . .
N1 N 0.4665(3) 0.5173(10) 0.8078(5) 0.040(3) Uani 1 1 d . U
H1 H 0.4852 0.5389 0.8236 0.048 Uiso 1 1 calc R .
N3 N 0.4403(3) 0.5692(12) 0.7858(6) 0.051(4) Uani 1 1 d . U
C20 C 0.3646(4) 0.4618(12) 0.7098(7) 0.051(5) Uani 1 1 d . U
H20 H 0.3719 0.4064 0.7072 0.061 Uiso 1 1 calc R .
C22 C 0.3746(5) 0.6121(16) 0.7353(8) 0.068(7) Uani 1 1 d . .
H22 H 0.3896 0.6574 0.7518 0.082 Uiso 1 1 calc R .
C17 C 0.2873(4) 0.5824(15) 0.6573(7) 0.052(5) Uani 1 1 d . .
C21 C 0.3840(4) 0.5254(16) 0.7362(6) 0.055(5) Uani 1 1 d . .
C14 C 0.1244(5) 1.1680(12) 0.4385(7) 0.046(5) Uani 1 1 d . .
H14 H 0.1345 1.1690 0.4678 0.055 Uiso 1 1 calc R .
C11 C 0.0915(5) 1.1672(15) 0.3508(6) 0.061(6) Uani 1 1 d . .
H11 H 0.0802 1.1673 0.3212 0.074 Uiso 1 1 calc R .
O42 O 0.0836(4) 0.9564(13) 0.4170(8) 0.115(9) Uani 1 1 d . .
C2 C 0.1195(6) 1.4147(17) 0.2034(7) 0.063(6) Uani 1 1 d . .
O45 O 0.1298(4) 1.4920(12) 0.1624(5) 0.077(6) Uani 1 1 d . .
C1 C 0.1224(4) 1.4178(13) 0.1704(6) 0.040(4) Uani 1 1 d . U
C12 C 0.0893(6) 1.094(2) 0.3679(8) 0.086(9) Uani 1 1 d . .
H12 H 0.0767 1.0453 0.3508 0.104 Uiso 1 1 calc 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'
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'
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'
Zn Zn 0.2839 1.4301 '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
O36 Mo11 Mo12 36.5(3) . .
O37 Mo11 Mo12 37.8(3) . .
O37 Mo11 O36 73.5(4) . .
O38 Mo11 Mo12 97.7(5) . .
O38 Mo11 O36 100.2(6) . .
O38 Mo11 O37 101.3(5) . .
O38 Mo11 O33 103.0(5) . .
O38 Mo11 O32 103.7(5) . .
O33 Mo11 Mo12 127.3(3) . .
O33 Mo11 O36 153.9(4) . .
O33 Mo11 O37 90.3(4) . .
O33 Mo11 O32 96.6(5) . .
O32 Mo11 Mo12 124.7(4) . .
O32 Mo11 O36 89.2(5) . .
O32 Mo11 O37 151.7(5) . .
O25 Mo7 Mo3 47.8(3) . .
O25 Mo7 O14 93.0(4) . .
O25 Mo7 O33 82.7(4) . .
O14 Mo7 Mo3 48.1(3) . .
O14 Mo7 O33 153.5(4) . .
O23 Mo7 Mo3 136.0(3) . .
O23 Mo7 O25 152.8(5) . .
O23 Mo7 O14 88.8(5) . .
O23 Mo7 O33 83.7(5) . .
O33 Mo7 Mo3 129.9(3) . .
O22 Mo7 Mo3 102.7(6) . .
O22 Mo7 O25 107.3(6) . .
O22 Mo7 O14 107.6(6) . .
O22 Mo7 O23 97.9(6) . .
O22 Mo7 O33 98.6(6) . .
O6 Mo1 Mo2 36.0(3) . .
O8 Mo1 Mo2 125.9(5) . .
O8 Mo1 O6 151.0(5) . .
O8 Mo1 O9 89.5(6) . .
O9 Mo1 Mo2 37.7(3) . .
O9 Mo1 O6 72.8(4) . .
O5 Mo1 Mo2 122.6(4) . .
O5 Mo1 O6 87.7(5) . .
O5 Mo1 O8 98.0(6) . .
O5 Mo1 O9 150.2(5) . .
O11 Mo1 Mo2 99.6(5) . .
O11 Mo1 O6 101.5(6) . .
O11 Mo1 O8 104.9(6) . .
O11 Mo1 O9 103.3(6) . .
O11 Mo1 O5 102.5(6) . .
O26 Mo4 Mo8 48.1(4) . .
O26 Mo4 O15 92.3(4) . .
O26 Mo4 O40 84.3(5) . .
O26 Mo4 O7 151.5(5) . .
O15 Mo4 Mo8 47.7(3) . .
O15 Mo4 O40 154.9(4) . .
O15 Mo4 O7 85.3(4) . .
O40 Mo4 Mo8 132.1(3) . .
O7 Mo4 Mo8 132.3(3) . .
O7 Mo4 O40 86.0(4) . .
O16 Mo4 Mo8 100.0(5) . .
O16 Mo4 O26 107.0(5) . .
O16 Mo4 O15 106.4(6) . .
O16 Mo4 O40 98.4(6) . .
O16 Mo4 O7 100.9(5) . .
O6 Mo2 Mo1 36.8(3) . .
O6 Mo2 O9 72.8(5) . .
O7 Mo2 Mo1 125.8(3) . .
O7 Mo2 O6 90.3(4) . .
O7 Mo2 O9 151.3(5) . .
O7 Mo2 O10 95.8(6) . .
O9 Mo2 Mo1 36.9(4) . .
O12 Mo2 Mo1 98.5(5) . .
O12 Mo2 O6 101.9(6) . .
O12 Mo2 O7 105.1(6) . .
O12 Mo2 O9 101.2(6) . .
O12 Mo2 O10 103.7(5) . .
O10 Mo2 Mo1 125.0(5) . .
O10 Mo2 O6 151.2(5) . .
O10 Mo2 O9 89.3(6) . .
O36 Mo12 Mo11 37.7(3) . .
O36 Mo12 O37 74.2(4) . .
O37 Mo12 Mo11 37.3(3) . .
O35 Mo12 Mo11 124.9(4) . .
O35 Mo12 O36 152.5(5) . .
O35 Mo12 O37 88.5(5) . .
O35 Mo12 O34 97.4(6) . .
O39 Mo12 Mo11 97.6(5) . .
O39 Mo12 O36 100.5(6) . .
O39 Mo12 O37 101.0(6) . .
O39 Mo12 O35 103.8(6) . .
O39 Mo12 O34 104.6(6) . .
O34 Mo12 Mo11 125.2(4) . .
O34 Mo12 O36 88.7(5) . .
O34 Mo12 O37 151.4(5) . .
O26 Mo8 Mo4 47.1(3) . .
O26 Mo8 O23 151.8(4) . .
O26 Mo8 O32 82.9(5) . .
O15 Mo8 Mo4 47.5(3) . .
O15 Mo8 O26 91.2(4) . .
O15 Mo8 O23 88.4(4) . .
O15 Mo8 O32 151.1(4) . .
O23 Mo8 Mo4 135.1(3) . .
O23 Mo8 O32 84.0(5) . .
O24 Mo8 Mo4 100.8(6) . .
O24 Mo8 O26 107.0(7) . .
O24 Mo8 O15 107.3(7) . .
O24 Mo8 O23 100.0(7) . .
O24 Mo8 O32 101.5(7) . .
O32 Mo8 Mo4 129.4(4) . .
O4 Mo3 Mo7 89.8(2) . .
O25 Mo3 Mo7 48.2(3) . .
O25 Mo3 O4 80.2(4) . .
O25 Mo3 O14 93.5(4) . .
O25 Mo3 O5 152.6(5) . .
O25 Mo3 O17 84.2(4) . .
O14 Mo3 Mo7 48.2(3) . .
O14 Mo3 O4 81.4(4) . .
O14 Mo3 O5 83.6(4) . .
O14 Mo3 O17 156.3(4) . .
O5 Mo3 Mo7 131.1(3) . .
O5 Mo3 O4 72.4(4) . .
O5 Mo3 O17 87.6(5) . .
O17 Mo3 Mo7 132.1(3) . .
O17 Mo3 O4 74.9(4) . .
O13 Mo3 Mo7 99.9(5) . .
O13 Mo3 O4 170.2(6) . .
O13 Mo3 O25 104.9(6) . .
O13 Mo3 O14 106.4(5) . .
O13 Mo3 O5 102.0(6) . .
O13 Mo3 O17 97.0(6) . .
O27 Mo9 Mo5 48.4(3) . .
O27 Mo9 O35 84.4(5) . .
O27 Mo9 O19 92.7(5) . .
O27 Mo9 O30 154.5(5) . .
O35 Mo9 Mo5 132.2(4) . .
O35 Mo9 O30 87.1(6) . .
O19 Mo9 Mo5 47.6(5) . .
O19 Mo9 O35 152.7(5) . .
O19 Mo9 O30 83.9(6) . .
O30 Mo9 Mo5 131.2(4) . .
O29 Mo9 Mo5 101.0(7) . .
O29 Mo9 O27 107.4(7) . .
O29 Mo9 O35 100.2(7) . .
O29 Mo9 O19 106.6(6) . .
O29 Mo9 O30 97.8(8) . .
O27 Mo5 Mo9 47.6(3) . .
O27 Mo5 O8 152.1(5) . .
O27 Mo5 O17 83.8(5) . .
O8 Mo5 Mo9 132.1(4) . .
O8 Mo5 O17 86.8(5) . .
O19 Mo5 Mo9 48.3(3) . .
O19 Mo5 O27 92.7(5) . .
O19 Mo5 O8 84.5(5) . .
O19 Mo5 O17 154.4(4) . .
O17 Mo5 Mo9 131.2(3) . .
O18 Mo5 Mo9 100.1(6) . .
O18 Mo5 O27 107.0(6) . .
O18 Mo5 O8 100.5(6) . .
O18 Mo5 O19 105.8(8) . .
O18 Mo5 O17 99.5(7) . .
O28 Mo6 Mo10 47.9(4) . .
O28 Mo6 O40 84.1(5) . .
O28 Mo6 O10 153.9(5) . .
O40 Mo6 Mo10 131.6(3) . .
O20 Mo6 Mo10 47.6(4) . .
O20 Mo6 O28 92.5(5) . .
O20 Mo6 O40 155.6(5) . .
O20 Mo6 O10 85.0(6) . .
O10 Mo6 Mo10 132.1(5) . .
O10 Mo6 O40 87.6(6) . .
O21 Mo6 Mo10 100.4(6) . .
O21 Mo6 O28 105.0(7) . .
O21 Mo6 O40 96.8(8) . .
O21 Mo6 O20 107.4(8) . .
O21 Mo6 O10 100.5(7) . .
O6 Zn1 O14 107.9(4) . .
O15 Zn1 O6 108.0(4) . .
O15 Zn1 O14 93.7(4) . .
O41 Zn1 O6 114.0(5) . .
O41 Zn1 O14 104.0(6) . .
O41 Zn1 O15 125.7(6) . .
O28 Mo10 Mo6 48.0(3) . .
O28 Mo10 O34 84.0(5) . .
O28 Mo10 O30 153.5(5) . .
O34 Mo10 Mo6 131.2(4) . .
O34 Mo10 O30 86.5(5) . .
O31 Mo10 Mo6 100.9(5) . .
O31 Mo10 O28 106.6(8) . .
O31 Mo10 O34 101.0(7) . .
O31 Mo10 O20 106.5(7) . .
O31 Mo10 O30 99.5(8) . .
O20 Mo10 Mo6 48.1(4) . .
O20 Mo10 O28 93.1(5) . .
O20 Mo10 O34 151.9(5) . .
O20 Mo10 O30 83.9(6) . .
O30 Mo10 Mo6 131.4(4) . .
O27 Zn3 O25 101.4(4) . .
O37 Zn3 O27 107.9(5) . .
O37 Zn3 O25 109.1(4) . .
O43 Zn3 O27 109.8(5) . .
O43 Zn3 O25 109.9(5) . .
O43 Zn3 O37 117.5(5) . .
O36 Zn4 O26 112.0(4) . .
O36 Zn4 O28 109.0(5) . .
O26 Zn4 O28 101.9(5) . .
O48 Zn4 O36 118.7(5) 8_455 .
O48 Zn4 O26 108.1(6) 8_455 .
O48 Zn4 O28 105.5(6) 8_455 .
O9 Zn2 O19 109.6(5) . .
O9 Zn2 O20 110.9(5) . .
O20 Zn2 O19 100.3(5) . .
O46 Zn2 O19 106.1(6) 6_576 .
O46 Zn2 O9 119.6(6) 6_576 .
O46 Zn2 O20 108.5(7) 6_576 .
O4 P1 O2 108.4(5) . .
O4 P1 O1 110.1(5) . .
O1 P1 O2 107.8(5) . .
O3 P1 O4 110.5(5) . .
O3 P1 O2 110.9(5) . .
O3 P1 O1 109.1(6) . .
P1 O4 Mo3 127.1(5) . .
Mo9 O27 Mo5 84.0(5) . .
Mo9 O27 Zn3 131.4(6) . .
Mo5 O27 Zn3 137.3(6) . .
Mo7 O25 Zn3 131.3(6) . .
Mo3 O25 Mo7 84.0(4) . .
Mo3 O25 Zn3 136.6(5) . .
Mo12 O36 Mo11 105.8(4) . .
Mo12 O36 Zn4 125.6(5) . .
Zn4 O36 Mo11 121.2(5) . .
Mo4 O26 Mo8 84.8(5) . .
Mo4 O26 Zn4 137.3(7) . .
Mo8 O26 Zn4 129.3(6) . .
Mo11 O37 Mo12 104.9(4) . .
Zn3 O37 Mo11 123.3(5) . .
Zn3 O37 Mo12 125.3(5) . .
Mo1 O6 Zn1 124.5(5) . .
Mo2 O6 Mo1 107.3(4) . .
Mo2 O6 Zn1 123.5(5) . .
Mo7 O14 Zn1 140.1(6) . .
Mo3 O14 Mo7 83.7(4) . .
Mo3 O14 Zn1 129.1(6) . .
Mo4 O15 Mo8 84.8(4) . .
Mo4 O15 Zn1 128.9(5) . .
Mo8 O15 Zn1 141.6(5) . .
Mo1 O8 Mo5 127.8(6) . .
Mo6 O28 Zn4 136.3(7) . .
Mo10 O28 Mo6 84.1(5) . .
Mo10 O28 Zn4 130.1(5) . .
Mo12 O35 Mo9 126.3(6) . .
Mo7 O23 Mo8 126.2(5) . .
Mo11 O33 Mo7 124.0(5) . .
C17 O43 Zn3 114.7(11) . .
Mo9 O19 Zn2 137.5(8) . .
Mo5 O19 Mo9 84.2(5) . .
Mo5 O19 Zn2 129.8(6) . .
Mo4 O40 Mo6 119.8(5) . .
Mo12 O34 Mo10 127.7(6) . .
Mo2 O7 Mo4 129.0(6) . .
Mo1 O9 Mo2 105.4(5) . .
Zn2 O9 Mo1 124.5(6) . .
Zn2 O9 Mo2 123.4(7) . .
Mo1 O5 Mo3 127.5(6) . .
Mo3 O17 Mo5 120.8(5) . .
Mo6 O20 Zn2 128.8(7) . .
Mo10 O20 Mo6 84.4(5) . .
Mo10 O20 Zn2 138.4(7) . .
C32 O48 Zn4 121.0(13) . 8_556
Mo2 O10 Mo6 126.6(5) . .
Mo11 O32 Mo8 126.4(6) . .
Mo9 O30 Mo10 122.2(6) . .
C9 N4 N5 111.7(15) . .
C8 N6 C9 106.4(14) . .
N6 C8 N5 113.6(14) . .
N6 C8 C5 122.6(15) . .
N5 C8 C5 123.0(16) . .
C1 O46 Zn2 118.9(11) . 6_575
C14 C15 C10 121.2(19) . .
C16 O41 Zn1 112.8(14) . .
C8 N5 N4 100.9(14) . .
C8 C5 C4 118.3(16) . .
C6 C5 C8 126.1(16) . .
C6 C5 C4 115.5(14) . .
C3 C4 C5 121.4(19) . .
N4 C9 C10 129.1(17) . .
N6 C9 N4 107.0(16) . .
N6 C9 C10 123.8(17) . .
C15 C10 C9 121.6(16) . .
C11 C10 C15 116.7(18) . .
C11 C10 C9 121.3(16) . .
C25 N2 C24 104.1(14) . .
N2 C25 C26 124.6(15) . .
N2 C25 N1 108.9(13) . .
N1 C25 C26 126.6(14) . .
C27 C26 C25 119.9(13) . .
C31 C26 C25 121.5(16) . .
C31 C26 C27 118.4(15) . .
C29 C30 C31 122.0(16) . .
C27 C28 C29 116.2(16) . .
C28 C27 C26 123.0(15) . .
C30 C29 C28 122.1(15) . .
C30 C29 C32 120.1(15) . .
C28 C29 C32 117.8(17) . .
O48 C32 O47 120.9(17) . .
O48 C32 C29 117.9(18) . .
O47 C32 C29 121.1(16) . .
C30 C31 C26 117.7(17) . .
N2 C24 N3 114.7(14) . .
N2 C24 C21 121.6(17) . .
N3 C24 C21 123.7(17) . .
C19 C18 C17 119.5(17) . .
C23 C18 C19 118.3(16) . .
C23 C18 C17 121.8(18) . .
C20 C19 C18 121.0(18) . .
C2 C7 C6 121.5(19) . .
C7 C6 C5 122.2(18) . .
C4 C3 C2 121.5(19) . .
C14 C13 C16 119(2) . .
C12 C13 C16 121(2) . .
C12 C13 C14 120(2) . .
C18 C23 C22 117(2) . .
O41 C16 C13 120(2) . .
O42 C16 O41 117.3(18) . .
O42 C16 C13 123(2) . .
C25 N1 N3 110.2(14) . .
C24 N3 N1 101.7(15) . .
C21 C20 C19 118.8(18) . .
C21 C22 C23 122(2) . .
O43 C17 C18 117.6(16) . .
O44 C17 O43 123.3(17) . .
O44 C17 C18 118.1(18) . .
C20 C21 C24 119(2) . .
C20 C21 C22 122.1(19) . .
C22 C21 C24 119(2) . .
C15 C14 C13 117.4(19) . .
C12 C11 C10 126(2) . .
C7 C2 C3 117.9(16) . .
C7 C2 C1 123(2) . .
C1 C2 C3 119.0(19) . .
O46 C1 C2 118.5(17) . .
O45 C1 O46 121.3(15) . .
O45 C1 C2 119.9(18) . .
C11 C12 C13 119(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo11 Mo12 3.175(2) .
Mo11 O36 2.018(10) .
Mo11 O37 1.992(10) .
Mo11 O38 1.721(12) .
Mo11 O33 1.806(11) .
Mo11 O32 1.825(12) .
Mo7 Mo3 2.609(2) .
Mo7 O25 1.954(10) .
Mo7 O14 1.958(11) .
Mo7 O23 1.894(11) .
Mo7 O33 2.068(11) .
Mo7 O22 1.663(12) .
Mo1 Mo2 3.176(2) .
Mo1 O6 1.990(9) .
Mo1 O8 1.820(13) .
Mo1 O9 1.978(14) .
Mo1 O5 1.775(14) .
Mo1 O11 1.685(12) .
Mo4 Mo8 2.6178(19) .
Mo4 O26 1.926(12) .
Mo4 O15 1.937(10) .
Mo4 O40 2.069(12) .
Mo4 O7 2.022(10) .
Mo4 O16 1.689(12) .
Mo2 O6 1.953(10) .
Mo2 O7 1.778(11) .
Mo2 O9 2.013(11) .
Mo2 O12 1.671(12) .
Mo2 O10 1.869(12) .
Mo12 O36 1.962(9) .
Mo12 O37 2.013(11) .
Mo12 O35 1.806(12) .
Mo12 O39 1.693(12) .
Mo12 O34 1.820(11) .
Mo8 O26 1.955(12) .
Mo8 O15 1.943(10) .
Mo8 O23 1.992(12) .
Mo8 O24 1.662(12) .
Mo8 O32 2.022(13) .
Mo3 O4 2.517(10) .
Mo3 O25 1.944(10) .
Mo3 O14 1.952(10) .
Mo3 O5 2.050(13) .
Mo3 O17 2.064(12) .
Mo3 O13 1.696(13) .
Mo9 Mo5 2.604(2) .
Mo9 O27 1.935(12) .
Mo9 O35 2.009(11) .
Mo9 O19 1.954(11) .
Mo9 O30 2.017(18) .
Mo9 O29 1.710(15) .
Mo5 O27 1.957(11) .
Mo5 O8 2.006(12) .
Mo5 O19 1.932(16) .
Mo5 O17 2.073(13) .
Mo5 O18 1.712(13) .
Mo6 Mo10 2.614(2) .
Mo6 O28 1.955(11) .
Mo6 O40 2.084(13) .
Mo6 O20 1.954(13) .
Mo6 O10 1.968(12) .
Mo6 O21 1.647(15) .
Zn1 O6 1.996(10) .
Zn1 O14 2.005(11) .
Zn1 O15 1.990(10) .
Zn1 O41 1.907(12) .
Mo10 O28 1.950(14) .
Mo10 O34 1.990(11) .
Mo10 O31 1.650(14) .
Mo10 O20 1.939(13) .
Mo10 O30 2.088(18) .
Zn3 O27 1.969(11) .
Zn3 O25 1.985(10) .
Zn3 O37 1.952(10) .
Zn3 O43 1.916(11) .
Zn4 O36 1.966(9) .
Zn4 O26 1.974(13) .
Zn4 O28 1.975(13) .
Zn4 O48 1.925(12) 8_455
Zn2 O19 1.989(14) .
Zn2 O9 1.960(12) .
Zn2 O20 1.974(14) .
Zn2 O46 1.900(11) 6_576
P1 O4 1.550(9) .
P1 O2 1.564(9) .
P1 O1 1.559(10) .
P1 O3 1.542(10) .
O43 C17 1.29(2) .
O48 Zn4 1.925(12) 8_556
O48 C32 1.23(2) .
N4 N5 1.341(19) .
N4 C9 1.33(2) .
N6 C8 1.30(2) .
N6 C9 1.30(2) .
C8 N5 1.33(2) .
C8 C5 1.441(19) .
O46 Zn2 1.900(11) 6_575
O46 C1 1.31(2) .
O44 C17 1.23(2) .
C15 C10 1.41(2) .
C15 C14 1.40(2) .
O41 C16 1.26(3) .
C5 C4 1.45(3) .
C5 C6 1.39(3) .
C4 C3 1.34(2) .
C9 C10 1.45(3) .
C10 C11 1.37(2) .
N2 C25 1.327(18) .
N2 C24 1.33(2) .
O47 C32 1.24(2) .
C25 C26 1.46(2) .
C25 N1 1.34(2) .
C26 C27 1.43(2) .
C26 C31 1.423(19) .
C30 C29 1.35(2) .
C30 C31 1.39(2) .
C28 C27 1.36(2) .
C28 C29 1.43(2) .
C29 C32 1.45(2) .
C24 N3 1.34(2) .
C24 C21 1.49(2) .
C18 C19 1.41(3) .
C18 C23 1.41(3) .
C18 C17 1.48(2) .
C19 C20 1.39(2) .
C7 C6 1.39(2) .
C7 C2 1.36(3) .
C3 C2 1.43(3) .
C13 C16 1.46(3) .
C13 C14 1.42(3) .
C13 C12 1.41(3) .
C23 C22 1.41(3) .
C16 O42 1.23(3) .
N1 N3 1.355(19) .
C20 C21 1.30(3) .
C22 C21 1.35(3) .
C11 C12 1.30(3) .
C2 C1 1.41(2) .
O45 C1 1.26(2) .
