#------------------------------------------------------------------------------
#$Date: 2021-12-20 12:48:50 +0200 (Mon, 20 Dec 2021) $
#$Revision: 271536 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/58/1565811.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_1565811
loop_
_publ_author_name
'Han, Ye-Min'
'Cheng, Wei-Wei'
'Cao, Jia-Peng'
'Yang, Mu-Xiu'
'Hong, Ya-Lin'
'Kang, Run-Kun'
'Xu, Yan'
_publ_section_title
;
 Two isolated Zn-ε-Keggin decorated by pyridine-imidazole with excellent
 electrocatalytic and third-order NLO properties
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119169
_journal_paper_doi               10.1016/j.ica.2019.119169
_journal_volume                  498
_journal_year                    2019
_chemical_formula_sum            'C80 H128 Mo24 N20 O87 P2 Zn8'
_chemical_formula_weight         5649.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 104.692(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.079(3)
_cell_length_b                   23.138(3)
_cell_length_c                   17.725(3)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.56
_cell_measurement_theta_min      2.20
_cell_volume                     7569(2)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26962
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.411
_exptl_absorpt_coefficient_mu    3.274
_exptl_absorpt_correction_T_max  0.695
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.479
_exptl_crystal_description       Block
_exptl_crystal_F_000             5444
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.644
_refine_diff_density_min         -1.091
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         7212
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0648P)²+76.6425P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1321
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5797
_reflns_number_total             7212
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            1.cif
_cod_data_source_block           a01_sq
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               1565811
_shelx_shelxl_version_number     2018/3
_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_min   0.657
_shelx_estimated_absorpt_t_max   0.695
loop_
_space_group_symop_operation_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_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 0.09901(3) 0.36580(2) 0.13517(4) 0.02951(16) Uani 1 1 d . . . . .
Mo2 Mo 0.12871(3) 0.42421(2) 0.01934(4) 0.02743(16) Uani 1 1 d . . . . .
Mo3 Mo 0.05150(3) 0.43071(3) 0.28870(4) 0.03231(17) Uani 1 1 d . . . . .
Mo4 Mo 0.28524(5) 0.500000 0.03258(6) 0.0333(2) Uani 1 2 d S T P . .
Mo5 Mo 0.21901(3) 0.36564(3) 0.31913(4) 0.03487(17) Uani 1 1 d . . . . .
Mo6 Mo 0.34286(3) 0.42190(3) 0.34308(4) 0.03633(18) Uani 1 1 d . . . . .
Mo7 Mo 0.39492(5) 0.500000 0.20138(6) 0.0362(2) Uani 1 2 d S T P . .
Zn1 Zn -0.00149(6) 0.500000 -0.10640(7) 0.0282(3) Uani 1 2 d S T P . .
Zn2 Zn 0.20146(7) 0.500000 0.40786(8) 0.0378(3) Uani 1 2 d S T P . .
Zn3 Zn 0.29199(4) 0.37533(3) 0.14827(5) 0.0343(2) Uani 1 1 d . . . . .
P1 P 0.19725(13) 0.500000 0.20275(15) 0.0268(5) Uani 1 2 d S T P . .
O1 O 0.0141(3) 0.500000 0.2193(4) 0.0329(15) Uani 1 2 d DS T P . .
O2 O 0.0557(2) 0.43477(19) 0.0772(3) 0.0273(10) Uani 1 1 d . . . . .
O3 O 0.1893(3) 0.500000 0.1131(4) 0.0279(14) Uani 1 2 d S T P . .
O4 O 0.2925(3) 0.3709(2) 0.2581(3) 0.0347(11) Uani 1 1 d . . . . .
O5 O 0.1884(2) 0.37364(19) 0.1000(3) 0.0327(11) Uani 1 1 d . . . . .
O6 O 0.0953(3) 0.500000 -0.0344(4) 0.0269(14) Uani 1 2 d S T P . .
O7 O 0.1006(4) 0.500000 0.3465(4) 0.0370(16) Uani 1 2 d S T P . .
O8 O 0.2563(3) 0.4352(2) 0.3813(3) 0.0381(12) Uani 1 1 d . . . . .
O9 O 0.0564(3) 0.3090(2) 0.0848(3) 0.0390(12) Uani 1 1 d . . . . .
O10 O 0.3326(3) 0.4485(2) 0.1215(3) 0.0351(11) Uani 1 1 d . . . . .
O11 O 0.0915(3) 0.3789(2) -0.0541(3) 0.0357(11) Uani 1 1 d . . . . .
O12 O -0.0177(3) 0.4192(2) 0.3298(3) 0.0437(13) Uani 1 1 d . . . . .
O13 O 0.1613(2) 0.4451(2) 0.2249(3) 0.0319(11) Uani 1 1 d . . . . .
O14 O 0.0309(3) 0.3857(2) 0.2025(3) 0.0336(11) Uani 1 1 d . . . . .
O15 O 0.2244(3) 0.4411(2) -0.0063(3) 0.0349(11) Uani 1 1 d . . . . .
O16 O 0.2788(4) 0.500000 0.2482(4) 0.0348(16) Uani 1 2 d S T P . .
O17 O 0.1252(3) 0.3874(2) 0.3466(3) 0.0393(12) Uani 1 1 d . . . . .
O18 O 0.3800(4) 0.500000 0.3926(5) 0.0431(18) Uani 1 2 d S T P . .
O19 O 0.1571(3) 0.3285(2) 0.2288(3) 0.0387(12) Uani 1 1 d . . . . .
O20 O 0.3468(4) 0.500000 -0.0213(5) 0.047(2) Uani 1 2 d S T P . .
O21 O 0.4051(3) 0.4403(2) 0.2702(3) 0.0398(12) Uani 1 1 d . . . . .
O22 O 0.4731(4) 0.500000 0.1733(5) 0.049(2) Uani 1 2 d S T P . .
O23 O 0.3973(3) 0.3791(2) 0.4082(4) 0.0487(14) Uani 1 1 d . . . . .
O24 O 0.2452(3) 0.3101(2) 0.3805(4) 0.0494(14) Uani 1 1 d . . . . .
N6 N 0.1974(5) 0.500000 0.5184(6) 0.045(2) Uani 1 2 d S T P . .
N1 N 0.3544(3) 0.3177(3) 0.1132(4) 0.0408(15) Uani 1 1 d . . . . .
N2 N 0.4138(4) 0.2430(3) 0.0894(5) 0.056(2) Uani 1 1 d . . . . .
H2B H 0.426052 0.207745 0.084370 0.068 Uiso 1 1 calc R U . . .
C11 C 0.2503(6) 0.500000 0.5829(7) 0.042(3) Uani 1 2 d S T P . .
C12 C 0.3276(6) 0.500000 0.5867(7) 0.044(2) Uani 1 2 d DS TU P . .
C6 C 0.3541(5) 0.2603(3) 0.1095(5) 0.045(2) Uani 1 1 d . . . . .
N5 N 0.2210(7) 0.500000 0.6422(6) 0.066(3) Uani 1 2 d S T P . .
H5A H 0.245066 0.500000 0.690314 0.079 Uiso 1 2 calc DR U P . .
C8 C 0.4153(5) 0.3359(4) 0.0935(6) 0.054(2) Uani 1 1 d . . . . .
H8A H 0.429529 0.374188 0.090984 0.065 Uiso 1 1 calc R U . . .
C7 C 0.4513(5) 0.2897(4) 0.0784(6) 0.056(2) Uani 1 1 d . . . . .
H7A H 0.494400 0.289887 0.063079 0.067 Uiso 1 1 calc R U . . .
C14 C 0.1327(7) 0.500000 0.5412(9) 0.060(4) Uani 1 2 d S T P . .
H14A H 0.086471 0.500000 0.507617 0.071 Uiso 1 2 calc R U P . .
C5 C 0.2995(6) 0.2206(3) 0.1265(6) 0.056(2) Uani 1 1 d D U . . .
C13 C 0.1472(8) 0.500000 0.6175(9) 0.073(5) Uani 1 2 d S T P . .
H13A H 0.114321 0.500000 0.648263 0.088 Uiso 1 2 calc R U P . .
N7 N 0.000000 0.7167(4) -0.500000 0.055(3) Uani 1 2 d S T P . .
C4A C 0.0003(6) 0.7566(4) -0.5687(6) 0.067(3) Uani 1 1 d . . . . .
H4AA H -0.041841 0.781586 -0.577401 0.081 Uiso 1 1 calc R U . . .
H4AB H 0.042891 0.781135 -0.554290 0.081 Uiso 1 1 calc R U . . .
C4B C 0.0655(6) 0.6774(4) -0.4822(8) 0.075(3) Uani 1 1 d . . . . .
H4BA H 0.059741 0.649453 -0.524074 0.090 Uiso 1 1 calc R U . . .
H4BB H 0.066211 0.656217 -0.434802 0.090 Uiso 1 1 calc R U . . .
C3B C 0.1395(6) 0.7073(5) -0.4719(9) 0.094(4) Uani 1 1 d . . . . .
H3BA H 0.142288 0.723309 -0.521602 0.113 Uiso 1 1 calc R U . . .
H3BB H 0.142782 0.739172 -0.435543 0.113 Uiso 1 1 calc R U . . .
C9 C 0.3604(7) 0.4541(6) 0.5620(10) 0.049(3) Uani 0.5 1 d D U P . .
H9A H 0.333206 0.419194 0.547479 0.059 Uiso 0.5 1 d R U P . .
C9A C 0.3680(12) 0.5425(10) 0.6198(13) 0.067(4) Uiso 0.5 1 d . U P . .
H9AA H 0.347004 0.571289 0.646303 0.080 Uiso 0.5 1 d R U P . .
C10 C 0.4747(6) 0.500000 0.5926(7) 0.045(2) Uani 1 2 d DS TU P . .
H10A H 0.519537 0.506710 0.578806 0.054 Uiso 0.5 1 d R U P . .
C15 C 0.4453(13) 0.5430(10) 0.6170(14) 0.072(4) Uiso 0.5 1 d . U P . .
H15A H 0.474821 0.570278 0.652013 0.087 Uiso 0.5 1 d R U P . .
N4 N 0.4326(6) 0.4534(5) 0.5642(9) 0.057(3) Uani 0.5 1 d D U P . .
N3 N 0.2327(7) 0.2354(6) 0.1139(9) 0.125(4) Uani 1 1 d . U . . .
C3A C 0.0001(8) 0.7268(5) -0.6449(8) 0.093(4) Uani 1 1 d . . . . .
H3AA H -0.043652 0.703829 -0.662084 0.112 Uiso 1 1 calc R U . . .
H3AB H 0.041410 0.701058 -0.637332 0.112 Uiso 1 1 calc R U . . .
C1 C 0.3219(8) 0.1672(4) 0.1587(8) 0.101(5) Uani 1 1 d D . . . .
H1A H 0.370612 0.157026 0.171021 0.121 Uiso 1 1 calc R U . . .
C2B C 0.2026(7) 0.6678(7) -0.4426(8) 0.095(4) Uani 1 1 d . . . . .
H2BA H 0.193928 0.631211 -0.470164 0.114 Uiso 1 1 calc R U . . .
H2BB H 0.246056 0.684851 -0.451991 0.114 Uiso 1 1 calc R U . . .
C3 C 0.1956(9) 0.1461(7) 0.1508(9) 0.101(4) Uani 1 1 d . U . . .
H3A H 0.160429 0.118705 0.152709 0.121 Uiso 1 1 calc R U . . .
C4 C 0.1785(10) 0.1927(9) 0.1314(11) 0.129(6) Uani 1 1 d . U . . .
H4A H 0.130851 0.204248 0.126439 0.155 Uiso 1 1 calc R U . . .
C2 C 0.2710(9) 0.1298(6) 0.1719(9) 0.114(5) Uani 1 1 d D U . . .
H2A H 0.284898 0.093968 0.194576 0.137 Uiso 1 1 calc R U . . .
C1B C 0.2123(11) 0.6584(9) -0.3621(10) 0.148(7) Uani 1 1 d . . . . .
H1BA H 0.252815 0.633044 -0.343263 0.223 Uiso 1 1 calc R U . . .
H1BB H 0.221390 0.694649 -0.334978 0.223 Uiso 1 1 calc R U . . .
H1BC H 0.169401 0.641154 -0.353102 0.223 Uiso 1 1 calc R U . . .
C2A C 0.0034(11) 0.7715(9) -0.7066(10) 0.132(6) Uani 1 1 d . . . . .
H2AA H -0.006310 0.752473 -0.756937 0.158 Uiso 1 1 calc R U . . .
H2AB H -0.034727 0.799691 -0.708797 0.158 Uiso 1 1 calc R U . . .
C1A C 0.0715(13) 0.8015(10) -0.6936(12) 0.162(9) Uani 1 1 d . . . . .
H1AA H 0.069354 0.828896 -0.734825 0.244 Uiso 1 1 calc R U . . .
H1AB H 0.081120 0.821463 -0.644559 0.244 Uiso 1 1 calc R U . . .
H1AC H 0.109580 0.774176 -0.692770 0.244 Uiso 1 1 calc R U . . .
O1W O -0.1490(7) 0.500000 0.1816(9) 0.134(6) Uani 1 2 d DS TU P . .
H1WA H -0.117071 0.516900 0.157957 0.200 Uiso 0.5 1 d DR U P . .
H1WB H -0.114771 0.482130 0.219457 0.200 Uiso 0.5 1 d DR U P . .
O2W O 0.3018(14) 0.500000 0.7956(9) 0.228(11) Uani 1 2 d DS TU P . .
H2WA H 0.322115 0.466985 0.798644 0.342 Uiso 0.5 1 d DR U P . .
H2WB H 0.267630 0.500000 0.818254 0.342 Uiso 1 2 d DR U P . .
O3W O 0.0734(12) 0.0796(9) 0.1316(16) 0.150(9) Uani 0.5 1 d D U P A 1
H3WA H 0.036296 0.062766 0.100386 0.225 Uiso 0.5 1 d DR U P A 1
H3WB H 0.075456 0.065046 0.177547 0.225 Uiso 0.5 1 d DR U P A 1
O4W O 0.0512(17) 0.000000 0.076(2) 0.141(11) Uani 0.5 2 d DS TU P B 2
H4WA H 0.039285 0.000000 0.118339 0.211 Uiso 0.5 2 d DR U P B 2
H4WB H 0.024355 0.022800 0.042629 0.211 Uiso 0.25 1 d DR U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Zn Zn 0.2839 1.4301 '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'
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
O9 Mo1 O19 101.6(2) . .
O9 Mo1 O2 106.0(2) . .
O19 Mo1 O2 151.5(2) . .
O9 Mo1 O5 104.2(2) . .
O19 Mo1 O5 87.7(2) . .
O2 Mo1 O5 92.47(19) . .
O9 Mo1 O14 101.2(2) . .
O19 Mo1 O14 84.9(2) . .
O2 Mo1 O14 82.85(19) . .
O5 Mo1 O14 154.4(2) . .
O9 Mo1 Mo2 99.12(18) . .
O19 Mo1 Mo2 134.60(15) . .
O2 Mo1 Mo2 47.25(13) . .
O5 Mo1 Mo2 48.01(14) . .
O14 Mo1 Mo2 129.65(14) . .
O11 Mo2 O2 105.6(2) . .
O11 Mo2 O5 104.1(2) . .
O2 Mo2 O5 93.0(2) . .
O11 Mo2 O6 99.0(2) . .
O2 Mo2 O6 87.5(2) . .
O5 Mo2 O6 155.9(2) . .
O11 Mo2 O15 100.0(2) . .
O2 Mo2 O15 154.2(2) . .
O5 Mo2 O15 83.66(19) . .
O6 Mo2 O15 85.5(2) . .
O11 Mo2 O3 171.5(2) . .
O2 Mo2 O3 80.4(2) . .
O5 Mo2 O3 81.32(18) . .
O6 Mo2 O3 75.0(2) . .
O15 Mo2 O3 73.8(2) . .
O11 Mo2 Mo1 98.65(18) . .
O2 Mo2 Mo1 47.87(13) . .
O5 Mo2 Mo1 47.91(13) . .
O6 Mo2 Mo1 135.02(18) . .
O15 Mo2 Mo1 131.05(15) . .
O3 Mo2 Mo1 89.80(13) . .
O12 Mo3 O14 104.4(2) . .
O12 Mo3 O17 104.4(2) . .
O14 Mo3 O17 97.5(2) . .
O12 Mo3 O7 102.8(3) . .
O14 Mo3 O7 150.1(2) . .
O17 Mo3 O7 87.5(2) . .
O12 Mo3 O1 101.1(3) . .
O14 Mo3 O1 88.6(2) . .
O17 Mo3 O1 151.3(2) . .
O7 Mo3 O1 74.1(2) . .
O12 Mo3 Mo3 99.09(19) . 6_565
O14 Mo3 Mo3 125.16(15) . 6_565
O17 Mo3 Mo3 123.42(17) . 6_565
O7 Mo3 Mo3 36.83(16) . 6_565
O1 Mo3 Mo3 38.08(16) . 6_565
O20 Mo4 O15 104.8(2) . .
O20 Mo4 O15 104.8(2) . 6_565
O15 Mo4 O15 97.7(3) . 6_565
O20 Mo4 O10 101.9(3) . 6_565
O15 Mo4 O10 150.1(2) . 6_565
O15 Mo4 O10 88.2(2) 6_565 6_565
O20 Mo4 O10 101.9(3) . .
O15 Mo4 O10 88.2(2) . .
O15 Mo4 O10 150.1(2) 6_565 .
O10 Mo4 O10 73.2(3) 6_565 .
O20 Mo4 Mo7 98.4(3) . .
O15 Mo4 Mo7 124.24(16) . .
O15 Mo4 Mo7 124.24(16) 6_565 .
O10 Mo4 Mo7 37.09(14) 6_565 .
O10 Mo4 Mo7 37.09(14) . .
O24 Mo5 O19 102.5(3) . .
O24 Mo5 O8 104.9(3) . .
O19 Mo5 O8 151.7(2) . .
O24 Mo5 O4 105.4(2) . .
O19 Mo5 O4 86.8(2) . .
O8 Mo5 O4 92.8(2) . .
O24 Mo5 O17 99.8(2) . .
O19 Mo5 O17 85.3(2) . .
O8 Mo5 O17 83.0(2) . .
O4 Mo5 O17 154.6(2) . .
O24 Mo5 Mo6 99.6(2) . .
O19 Mo5 Mo6 133.41(15) . .
O8 Mo5 Mo6 47.74(15) . .
O4 Mo5 Mo6 47.72(15) . .
O17 Mo5 Mo6 130.24(15) . .
O23 Mo6 O4 105.8(2) . .
O23 Mo6 O8 106.6(3) . .
O4 Mo6 O8 93.9(2) . .
O23 Mo6 O21 101.8(3) . .
O4 Mo6 O21 83.6(2) . .
O8 Mo6 O21 151.1(2) . .
O23 Mo6 O18 98.0(3) . .
O4 Mo6 O18 154.9(2) . .
O8 Mo6 O18 86.8(3) . .
O21 Mo6 O18 83.8(3) . .
O23 Mo6 Mo5 101.2(2) . .
O4 Mo6 Mo5 48.31(14) . .
O8 Mo6 Mo5 48.26(15) . .
O21 Mo6 Mo5 130.76(16) . .
O18 Mo6 Mo5 134.5(2) . .
O22 Mo7 O21 104.2(2) . .
O22 Mo7 O21 104.2(2) . 6_565
O21 Mo7 O21 98.7(3) . 6_565
O22 Mo7 O10 101.7(3) . 6_565
O21 Mo7 O10 150.6(2) . 6_565
O21 Mo7 O10 88.0(2) 6_565 6_565
O22 Mo7 O10 101.7(3) . .
O21 Mo7 O10 88.0(2) . .
O21 Mo7 O10 150.6(2) 6_565 .
O10 Mo7 O10 73.3(3) 6_565 .
O22 Mo7 Mo4 98.1(3) . .
O21 Mo7 Mo4 124.21(17) . .
O21 Mo7 Mo4 124.21(17) 6_565 .
O10 Mo7 Mo4 37.16(14) 6_565 .
O10 Mo7 Mo4 37.16(14) . .
O1 Zn1 O6 121.2(3) 5_565 .
O1 Zn1 O2 109.39(18) 5_565 2
O6 Zn1 O2 107.41(18) . 2
O1 Zn1 O2 109.39(18) 5_565 5_565
O6 Zn1 O2 107.41(18) . 5_565
O2 Zn1 O2 99.9(3) 2 5_565
O8 Zn2 O8 100.3(3) 6_565 .
O8 Zn2 O7 112.2(2) 6_565 .
O8 Zn2 O7 112.2(2) . .
O8 Zn2 N6 113.3(2) 6_565 .
O8 Zn2 N6 113.3(2) . .
O7 Zn2 N6 105.7(3) . .
O5 Zn3 O4 100.7(2) . .
O5 Zn3 O10 109.2(2) . .
O4 Zn3 O10 112.6(2) . .
O5 Zn3 N1 118.1(2) . .
O4 Zn3 N1 115.2(2) . .
O10 Zn3 N1 101.4(2) . .
O13 P1 O13 111.0(4) 6_565 .
O13 P1 O3 109.0(2) 6_565 .
O13 P1 O3 109.0(2) . .
O13 P1 O16 108.6(2) 6_565 .
O13 P1 O16 108.6(2) . .
O3 P1 O16 110.6(4) . .
Zn1 O1 Mo3 123.52(19) 5_565 6_565
Zn1 O1 Mo3 123.52(19) 5_565 .
Mo3 O1 Mo3 103.8(3) 6_565 .
Mo2 O2 Mo1 84.88(17) . .
Mo2 O2 Zn1 136.8(2) . 5_565
Mo1 O2 Zn1 131.6(2) . 5_565
P1 O3 Mo2 126.11(19) . .
P1 O3 Mo2 126.11(19) . 6_565
Mo2 O3 Mo2 89.5(2) . 6_565
Zn3 O4 Mo6 127.8(3) . .
Zn3 O4 Mo5 136.4(3) . .
Mo6 O4 Mo5 84.0(2) . .
Zn3 O5 Mo1 136.7(3) . .
Zn3 O5 Mo2 130.0(2) . .
Mo1 O5 Mo2 84.08(18) . .
Zn1 O6 Mo2 116.08(18) . .
Zn1 O6 Mo2 116.08(18) . 6_565
Mo2 O6 Mo2 120.5(3) . 6_565
Zn2 O7 Mo3 123.45(19) . 6_565
Zn2 O7 Mo3 123.45(19) . .
Mo3 O7 Mo3 106.3(3) 6_565 .
Zn2 O8 Mo6 138.8(3) . .
Zn2 O8 Mo5 128.3(3) . .
Mo6 O8 Mo5 84.0(2) . .
Zn3 O10 Mo7 122.8(3) . .
Zn3 O10 Mo4 125.2(3) . .
Mo7 O10 Mo4 105.7(2) . .
Mo3 O14 Mo1 126.5(3) . .
Mo4 O15 Mo2 125.9(3) . .
Mo3 O17 Mo5 127.1(3) . .
Mo6 O18 Mo6 123.1(4) 6_565 .
Mo5 O19 Mo1 127.2(3) . .
Mo7 O21 Mo6 127.7(3) . .
C11 N6 C14 106.7(11) . .
C11 N6 Zn2 130.1(8) . .
C14 N6 Zn2 123.2(9) . .
C6 N1 C8 106.8(7) . .
C6 N1 Zn3 133.6(6) . .
C8 N1 Zn3 119.3(5) . .
C7 N2 C6 108.7(7) . .
C7 N2 H2B 125.6 . .
C6 N2 H2B 125.6 . .
N5 C11 N6 107.9(11) . .
N5 C11 C12 126.5(11) . .
N6 C11 C12 125.5(10) . .
C9A C12 C9A 99(2) 6_565 .
C9A C12 C9 118.0(15) 6_565 6_565
C9A C12 C9 44.2(11) . 6_565
C9A C12 C9 44.2(10) 6_565 .
C9A C12 C9 118.0(15) . .
C9 C12 C9 102.7(16) 6_565 .
C9A C12 C11 120.0(12) 6_565 .
C9A C12 C11 120.0(12) . .
C9 C12 C11 121.8(8) 6_565 .
C9 C12 C11 121.8(8) . .
N1 C6 N2 108.5(8) . .
N1 C6 C5 127.3(7) . .
N2 C6 C5 124.1(7) . .
C11 N5 C13 111.0(11) . .
C11 N5 H5A 124.5 . .
C13 N5 H5A 124.5 . .
C7 C8 N1 108.6(8) . .
C7 C8 H8A 125.7 . .
N1 C8 H8A 125.7 . .
C8 C7 N2 107.4(8) . .
C8 C7 H7A 126.3 . .
N2 C7 H7A 126.3 . .
C13 C14 N6 109.1(13) . .
C13 C14 H14A 125.4 . .
N6 C14 H14A 125.4 . .
N3 C5 C1 120.0(11) . .
N3 C5 C6 121.3(9) . .
C1 C5 C6 118.7(9) . .
C14 C13 N5 105.2(11) . .
C14 C13 H13A 127.4 . .
N5 C13 H13A 127.4 . .
C4B N7 C4B 106.1(10) . 2_554
C4B N7 C4A 111.0(6) . .
C4B N7 C4A 111.5(6) 2_554 .
C4B N7 C4A 111.5(6) . 2_554
C4B N7 C4A 111.0(6) 2_554 2_554
C4A N7 C4A 105.7(10) . 2_554
C3A C4A N7 115.7(9) . .
C3A C4A H4AA 108.3 . .
N7 C4A H4AA 108.3 . .
C3A C4A H4AB 108.3 . .
N7 C4A H4AB 108.3 . .
H4AA C4A H4AB 107.4 . .
N7 C4B C3B 116.0(8) . .
N7 C4B H4BA 108.3 . .
C3B C4B H4BA 108.3 . .
N7 C4B H4BB 108.3 . .
C3B C4B H4BB 108.3 . .
H4BA C4B H4BB 107.4 . .
C2B C3B C4B 113.5(11) . .
C2B C3B H3BA 108.9 . .
C4B C3B H3BA 108.9 . .
C2B C3B H3BB 108.9 . .
C4B C3B H3BB 108.9 . .
H3BA C3B H3BB 107.7 . .
C9A C9 C12 64.4(14) 6_565 .
C9A C9 N4 95.1(18) 6_565 .
C12 C9 N4 122.9(13) . .
C9A C9 C15 62.1(17) 6_565 6_565
C12 C9 C15 103.9(13) . 6_565
N4 C9 C15 33.0(9) . 6_565
C9A C9 H9A 105.6 6_565 .
C12 C9 H9A 118.8 . .
N4 C9 H9A 118.0 . .
C15 C9 H9A 124.7 6_565 .
C9 C9A C12 71.4(14) 6_565 .
C9 C9A C15 81.5(19) 6_565 .
C12 C9A C15 118(2) . .
C9 C9A N4 50.6(12) 6_565 6_565
C12 C9A N4 102.0(15) . 6_565
C15 C9A N4 31.0(10) . 6_565
C9 C9A C9A 94.5(16) 6_565 6_565
C12 C9A C9A 40.6(11) . 6_565
C15 C9A C9A 90.5(13) . 6_565
N4 C9A C9A 93.1(8) 6_565 6_565
C9 C9A H9AA 118.5 6_565 .
C12 C9A H9AA 118.4 . .
C15 C9A H9AA 123.4 . .
N4 C9A H9AA 132.3 6_565 .
C9A C9A H9AA 134.0 6_565 .
C15 C10 C15 103(2) . 6_565
C15 C10 N4 118.4(14) . .
C15 C10 N4 40.2(10) 6_565 .
C15 C10 N4 40.2(10) . 6_565
C15 C10 N4 118.4(14) 6_565 6_565
N4 C10 N4 104.7(15) . 6_565
C15 C10 H10A 117.3 . .
C15 C10 H10A 135.4 6_565 .
N4 C10 H10A 120.9 . .
N4 C10 H10A 104.9 6_565 .
C15 C10 H10A 135.4(12) . 6_565
C15 C10 H10A 117.3(12) 6_565 6_565
N4 C10 H10A 104.9(7) . 6_565
N4 C10 H10A 120.9(7) 6_565 6_565
H10A C10 H10A 18.6 . 6_565
N4 C15 C10 75.3(16) 6_565 .
N4 C15 C9A 92(2) 6_565 .
C10 C15 C9A 122(2) . .
N4 C15 C9 55.2(15) 6_565 6_565
C10 C15 C9 106.2(17) . 6_565
C9A C15 C9 36.4(10) . 6_565
N4 C15 C15 95.2(18) 6_565 6_565
C10 C15 C15 38.4(12) . 6_565
C9A C15 C15 89.5(13) . 6_565
C9 C15 C15 92.2(10) 6_565 6_565
N4 C15 H15A 124.5 6_565 .
C10 C15 H15A 119.8 . .
C9A C15 H15A 114.1 . .
C9 C15 H15A 132.5 6_565 .
C15 C15 H15A 131.0 6_565 .
C15 N4 C10 64.5(16) 6_565 .
C15 N4 C9 92(2) 6_565 .
C10 N4 C9 119.7(12) . .
C15 N4 C9A 57.5(18) 6_565 6_565
C10 N4 C9A 100.4(11) . 6_565
C9 N4 C9A 34.3(9) . 6_565
C5 N3 C4 119.3(13) . .
C4A C3A C2A 109.8(11) . .
C4A C3A H3AA 109.7 . .
C2A C3A H3AA 109.7 . .
C4A C3A H3AB 109.7 . .
C2A C3A H3AB 109.7 . .
H3AA C3A H3AB 108.2 . .
C2 C1 C5 118.6(13) . .
C2 C1 H1A 120.7 . .
C5 C1 H1A 120.7 . .
C1B C2B C3B 109.4(14) . .
C1B C2B H2BA 109.8 . .
C3B C2B H2BA 109.8 . .
C1B C2B H2BB 109.8 . .
C3B C2B H2BB 109.8 . .
H2BA C2B H2BB 108.2 . .
C4 C3 C2 120.7(16) . .
C4 C3 H3A 119.7 . .
C2 C3 H3A 119.7 . .
C3 C4 N3 120.9(18) . .
C3 C4 H4A 119.6 . .
N3 C4 H4A 119.6 . .
C1 C2 C3 119.7(14) . .
C1 C2 H2A 120.1 . .
C3 C2 H2A 120.1 . .
C2B C1B H1BA 109.5 . .
C2B C1B H1BB 109.5 . .
H1BA C1B H1BB 109.5 . .
C2B C1B H1BC 109.5 . .
H1BA C1B H1BC 109.5 . .
H1BB C1B H1BC 109.5 . .
C1A C2A C3A 114.5(17) . .
C1A C2A H2AA 108.6 . .
C3A C2A H2AA 108.6 . .
C1A C2A H2AB 108.6 . .
C3A C2A H2AB 108.6 . .
H2AA C2A H2AB 107.6 . .
C2A C1A H1AA 109.5 . .
C2A C1A H1AB 109.5 . .
H1AA C1A H1AB 109.5 . .
C2A C1A H1AC 109.5 . .
H1AA C1A H1AC 109.5 . .
H1AB C1A H1AC 109.5 . .
H1WA O1W H1WB 95.5 . .
H1WA O1W H1WB 72.8 . 6_565
H1WB O1W H1WB 54.1 . 6_565
H2WA O2W H2WB 111.3 . .
H2WA O2W H2WA 127.3 . 6_565
H2WB O2W H2WA 111.3 . 6_565
H3WA O3W H3WB 104.9 . .
H4WA O4W H4WB 111.1 . .
H4WA O4W H4WB 111.1 . 6
H4WB O4W H4WB 76.3 . 6
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O9 1.678(5) .
Mo1 O19 1.948(5) .
Mo1 O2 1.963(5) .
Mo1 O5 1.967(5) .
Mo1 O14 2.027(5) .
Mo1 Mo2 2.6367(9) .
Mo2 O11 1.682(5) .
Mo2 O2 1.944(4) .
Mo2 O5 1.970(5) .
Mo2 O6 2.020(3) .
Mo2 O15 2.029(5) .
Mo2 O3 2.490(5) .
Mo3 O12 1.683(5) .
Mo3 O14 1.808(5) .
Mo3 O17 1.817(5) .
Mo3 O7 2.003(4) .
Mo3 O1 2.037(4) .
Mo3 Mo3 3.2065(13) 6_565
Mo4 O20 1.692(7) .
Mo4 O15 1.808(5) .
Mo4 O15 1.808(5) 6_565
Mo4 O10 2.000(5) 6_565
Mo4 O10 2.000(5) .
Mo4 Mo7 3.1867(15) .
Mo5 O24 1.676(5) .
Mo5 O19 1.933(5) .
Mo5 O8 1.978(5) .
Mo5 O4 1.979(5) .
Mo5 O17 2.033(5) .
Mo5 Mo6 2.6360(10) .
Mo6 O23 1.668(6) .
Mo6 O4 1.961(5) .
Mo6 O8 1.962(5) .
Mo6 O21 2.009(5) .
Mo6 O18 2.055(4) .
Mo7 O22 1.688(7) .
Mo7 O21 1.821(5) .
Mo7 O21 1.821(5) 6_565
Mo7 O10 1.997(5) 6_565
Mo7 O10 1.997(5) .
Zn1 O1 1.953(7) 5_565
Zn1 O6 1.960(7) .
Zn1 O2 1.971(4) 2
Zn1 O2 1.971(4) 5_565
Zn2 O8 1.953(5) 6_565
Zn2 O8 1.953(5) .
Zn2 O7 1.955(7) .
Zn2 N6 1.980(10) .
Zn3 O5 1.945(5) .
Zn3 O4 1.948(5) .
Zn3 O10 1.969(5) .
Zn3 N1 1.989(6) .
P1 O13 1.541(5) 6_565
P1 O13 1.541(5) .
P1 O3 1.557(7) .
P1 O16 1.561(7) .
N6 C11 1.319(15) .
N6 C14 1.394(15) .
N1 C6 1.331(10) .
N1 C8 1.363(11) .
N2 C7 1.336(12) .
N2 C6 1.338(11) .
N2 H2B 0.8600 .
C11 N5 1.309(15) .
C11 C12 1.460(16) .
C12 C9A 1.29(2) 6_565
C12 C9A 1.29(2) .
C12 C9 1.359(9) 6_565
C12 C9 1.359(9) .
C6 C5 1.476(12) .
N5 C13 1.364(19) .
N5 H5A 0.8600 .
C8 C7 1.334(11) .
C8 H8A 0.9300 .
C7 H7A 0.9300 .
C14 C13 1.31(2) .
C14 H14A 0.9300 .
C5 N3 1.284(15) .
C5 C1 1.381(9) .
C13 H13A 0.9300 .
N7 C4B 1.513(11) .
N7 C4B 1.513(11) 2_554
N7 C4A 1.530(12) .
N7 C4A 1.530(12) 2_554
C4A C3A 1.516(16) .
C4A H4AA 0.9700 .
C4A H4AB 0.9700 .
C4B C3B 1.540(15) .
C4B H4BA 0.9700 .
C4B H4BB 0.9700 .
C3B C2B 1.497(17) .
C3B H3BA 0.9700 .
C3B H3BB 0.9700 .
C9 C9A 1.00(2) 6_565
C9 N4 1.369(9) .
C9 C15 1.67(3) 6_565
C9 H9A 0.9600 .
C9A C15 1.49(3) .
C9A N4 1.77(3) 6_565
C9A C9A 1.97(4) 6_565
C9A H9AA 0.9599 .
C10 C15 1.27(2) .
C10 C15 1.27(2) 6_565
C10 N4 1.362(5) .
C10 N4 1.362(5) 6_565
C10 H10A 0.9600 .
C10 H10A 0.9600 6_565
C15 N4 0.91(2) 6_565
C15 C15 1.99(5) 6_565
C15 H15A 0.9600 .
N3 C4 1.52(2) .
C3A C2A 1.52(2) .
C3A H3AA 0.9700 .
C3A H3AB 0.9700 .
C1 C2 1.365(9) .
C1 H1A 0.9300 .
C2B C1B 1.41(2) .
C2B H2BA 0.9700 .
C2B H2BB 0.9700 .
C3 C4 1.15(2) .
C3 C2 1.44(2) .
C3 H3A 0.9300 .
C4 H4A 0.9300 .
C2 H2A 0.9300 .
C1B H1BA 0.9600 .
C1B H1BB 0.9600 .
C1B H1BC 0.9600 .
C2A C1A 1.44(2) .
C2A H2AA 0.9700 .
C2A H2AB 0.9700 .
C1A H1AA 0.9600 .
C1A H1AB 0.9600 .
C1A H1AC 0.9600 .
O1W H1WA 0.9101 .
O1W H1WB 0.9090 .
O1W H1WB 0.9089 6_565
O2W H2WA 0.8524 .
O2W H2WB 0.8473 .
O2W H2WA 0.8524 6_565
O3W H3WA 0.8717 .
O3W H3WB 0.8730 .
O4W H4WA 0.8458 .
O4W H4WB 0.8544 .
O4W H4WB 0.8544 6
