#------------------------------------------------------------------------------
#$Date: 2025-04-05 05:34:02 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298835 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/99/7249980.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_7249980
loop_
_publ_author_name
'Zu, Zhi-fei'
'Liang, Ju-ju'
'Chang, Zhi-han'
'Lin, Yu-chun'
'Wang, Xiu-li'
_publ_section_title
;
 Triazole-derivatized ligand-directed diverse structures and
 polyaniline-assisted capacitive performances of two new Anderson-type
 [AlMo6(OH)6O18]3−-based metal--organic complexes
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              1904
_journal_page_last               1909
_journal_paper_doi               10.1039/D5CE00049A
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C18 H24 Al Mo6 N14 O30 Zn2, 8(H2 O)'
_chemical_formula_sum            'C18 H40 Al Mo6 N14 O38 Zn2'
_chemical_formula_weight         1794.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-11-22
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-11-28 deposited with the CCDC.	2025-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                106.3760(10)
_cell_angle_beta                 108.6710(10)
_cell_angle_gamma                105.3670(10)
_cell_formula_units_Z            1
_cell_length_a                   10.8713(4)
_cell_length_b                   11.0969(4)
_cell_length_c                   12.3276(5)
_cell_measurement_reflns_used    9783
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_cell_volume                     1244.23(8)
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            46072
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.067
_diffrn_reflns_theta_min         2.078
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.547
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             875
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         4911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0250
_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)+(0.0271P)²+3.2126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0676
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4578
_reflns_number_total             4911
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00049a2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7249980--7249981.cif.'
_cod_original_cell_volume        1244.22(8)
_cod_database_code               7249980
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O16(H16A,H16B), O15(H15A,H15B), O14(H14A,H14B), O17(H17A,H17B)
2.b Rotating group:
 O3W(H3WA,H3WB), O2W(H2WA,H2WB), O1W(H1WA,H1WB)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C4(H4), C1(H1), C2(H2), C3(H3)
;
_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 0.79165(3) 0.43144(3) 0.64001(2) 0.02092(8) Uani 1 1 d . . . . .
Mo2 Mo 0.72767(3) 0.20926(2) 0.36572(2) 0.01980(7) Uani 1 1 d . . . . .
Mo3 Mo 0.93010(3) 0.27969(2) 0.22240(2) 0.02182(8) Uani 1 1 d . . . . .
Zn1 Zn 0.40967(4) 0.20376(4) 0.13436(4) 0.03000(10) Uani 1 1 d . . . . .
Al1 Al 1.000000 0.500000 0.500000 0.0140(2) Uani 1 2 d S . P . .
O8 O 0.6992(3) 0.0840(2) 0.4193(2) 0.0320(5) Uani 1 1 d . . . . .
O5 O 0.8454(2) 0.39773(19) 0.34162(18) 0.0182(4) Uani 1 1 d . . . . .
O1 O 0.5815(2) 0.1576(2) 0.2277(2) 0.0289(5) Uani 1 1 d . . . . .
O13 O 0.7586(3) 0.3005(3) 0.6870(2) 0.0353(5) Uani 1 1 d . . . . .
O9 O 0.6722(2) 0.3354(2) 0.4631(2) 0.0234(4) Uani 1 1 d . . . . .
O11 O 0.6905(3) 0.5167(3) 0.6741(2) 0.0361(6) Uani 1 1 d . . . . .
O4 O 0.8596(2) 0.1698(2) 0.3054(2) 0.0237(4) Uani 1 1 d . . . . .
O7 O 0.9211(2) 0.35606(19) 0.54289(18) 0.0183(4) Uani 1 1 d . . . . .
O6 O 1.0986(2) 0.4124(2) 0.42485(18) 0.0191(4) Uani 1 1 d . . . . .
O3W O 0.4020(3) 0.2758(3) 0.3106(2) 0.0330(5) Uani 1 1 d . . . . .
H3WA H 0.483342 0.301433 0.368934 0.050 Uiso 1 1 d R U . . .
H3WB H 0.385310 0.347841 0.321123 0.050 Uiso 1 1 d R U . . .
O2W O 0.2667(3) 0.0206(3) 0.1068(3) 0.0455(7) Uani 1 1 d . . . . .
H2WA H 0.296102 0.003218 0.171176 0.068 Uiso 1 1 d R U . . .
H2WB H 0.265089 -0.043996 0.048368 0.068 Uiso 1 1 d R U . . .
O2 O 0.7811(3) 0.2192(3) 0.0855(2) 0.0368(6) Uani 1 1 d . . . . .
O12 O 0.9739(2) 0.5475(2) 0.7738(2) 0.0253(4) Uani 1 1 d . . . . .
O3 O 1.0300(3) 0.1927(3) 0.1898(2) 0.0365(6) Uani 1 1 d . . . . .
O1W O 0.4149(4) 0.1017(4) -0.0354(3) 0.0731(11) Uani 1 1 d . . . . .
H1WA H 0.335304 0.083782 -0.120320 0.110 Uiso 1 1 d R U . . .
H1WB H 0.401728 0.000107 -0.060422 0.110 Uiso 1 1 d R U . . .
N7 N 0.9200(3) 0.7624(3) 0.3444(3) 0.0264(5) Uani 1 1 d . . . . .
N2 N 0.5316(3) 0.4058(3) 0.1667(3) 0.0291(6) Uani 1 1 d . . . . .
N6 N 0.9047(3) 0.9434(3) 0.3155(3) 0.0319(6) Uani 1 1 d . . . . .
N4 N 0.5302(3) 0.6011(3) 0.1575(3) 0.0294(6) Uani 1 1 d . . . . .
N5 N 0.7710(3) 0.8488(3) 0.2530(3) 0.0315(6) Uani 1 1 d . . . . .
N1 N 0.2517(3) 0.2682(3) 0.0445(3) 0.0292(6) Uani 1 1 d . . . . .
N3 N 0.6687(3) 0.4991(3) 0.2290(3) 0.0294(6) Uani 1 1 d . . . . .
C9 C 0.9914(4) 0.8916(3) 0.3691(3) 0.0288(7) Uani 1 1 d . . . . .
H9 H 1.088080 0.938902 0.416979 0.035 Uiso 1 1 calc R U . . .
C8 C 0.7858(3) 0.7418(3) 0.2734(3) 0.0241(6) Uani 1 1 d . . . . .
C6 C 0.4523(3) 0.4701(3) 0.1266(3) 0.0266(6) Uani 1 1 d . . . . .
C7 C 0.6633(3) 0.6139(3) 0.2210(3) 0.0253(6) Uani 1 1 d . . . . .
C5 C 0.2989(3) 0.3979(3) 0.0562(3) 0.0271(6) Uani 1 1 d . . . . .
C4 C 0.2112(4) 0.4565(4) 0.0042(3) 0.0370(8) Uani 1 1 d . . . . .
H4 H 0.246988 0.547191 0.015095 0.044 Uiso 1 1 calc R U . . .
C1 C 0.1130(4) 0.1929(4) -0.0211(3) 0.0372(8) Uani 1 1 d . . . . .
H1 H 0.078570 0.103044 -0.029256 0.045 Uiso 1 1 calc R U . . .
C2 C 0.0199(4) 0.2435(5) -0.0765(4) 0.0434(9) Uani 1 1 d . . . . .
H2 H -0.075678 0.188288 -0.122124 0.052 Uiso 1 1 calc R U . . .
C3 C 0.0688(4) 0.3762(5) -0.0643(4) 0.0434(9) Uani 1 1 d . . . . .
H3 H 0.006914 0.411723 -0.101578 0.052 Uiso 1 1 calc R U . . .
O16 O 0.2011(4) 0.2133(4) 0.4407(3) 0.0551(8) Uani 1 1 d G . . . .
H16A H 0.280975 0.276847 0.491722 0.083 Uiso 1 1 d G U . . .
H16B H 0.208125 0.186441 0.372041 0.083 Uiso 1 1 d G U . . .
O15 O 0.4353(4) 0.1642(4) 0.5663(4) 0.0779(12) Uani 1 1 d G . . . .
H15A H 0.522757 0.211373 0.612140 0.117 Uiso 1 1 d G U . . .
H15B H 0.404128 0.109155 0.596274 0.117 Uiso 1 1 d G U . . .
O14 O 0.6687(5) 0.0351(4) 0.6864(4) 0.0846(13) Uani 1 1 d G . . . .
H14A H 0.715853 0.104742 0.679564 0.127 Uiso 1 1 d G U . . .
H14B H 0.618567 -0.023386 0.611517 0.127 Uiso 1 1 d G U . . .
O17 O 0.4227(8) 0.7976(7) 0.1372(6) 0.125(2) Uani 1 1 d G . . . .
H17A H 0.448666 0.848219 0.213134 0.187 Uiso 1 1 d G U . . .
H17B H 0.447948 0.732008 0.140326 0.187 Uiso 1 1 d G U . . .
H6 H 0.922(5) 1.015(5) 0.325(4) 0.040(12) Uiso 1 1 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'
Al Al 0.0645 0.0514 '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'
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
_geom_angle_publ_flag
O13 Mo1 O9 100.15(11) . . ?
O13 Mo1 O7 94.03(10) . . ?
O13 Mo1 O6 159.97(10) . 2_766 ?
O13 Mo1 O12 97.99(11) . . ?
O9 Mo1 O7 71.59(8) . . ?
O9 Mo1 O6 82.19(8) . 2_766 ?
O11 Mo1 O13 105.99(13) . . ?
O11 Mo1 O9 96.41(11) . . ?
O11 Mo1 O7 158.38(10) . . ?
O11 Mo1 O6 93.42(10) . 2_766 ?
O11 Mo1 O12 101.81(11) . . ?
O7 Mo1 O6 67.64(7) . 2_766 ?
O12 Mo1 O9 149.58(9) . . ?
O12 Mo1 O7 82.99(8) . . ?
O12 Mo1 O6 72.66(8) . 2_766 ?
O8 Mo2 O5 159.85(10) . . ?
O8 Mo2 O1 107.03(11) . . ?
O8 Mo2 O9 100.85(11) . . ?
O8 Mo2 O4 97.45(10) . . ?
O8 Mo2 O7 93.59(10) . . ?
O1 Mo2 O5 92.20(9) . . ?
O1 Mo2 O9 94.14(10) . . ?
O1 Mo2 O4 101.53(10) . . ?
O1 Mo2 O7 157.37(9) . . ?
O9 Mo2 O5 83.28(8) . . ?
O9 Mo2 O7 72.41(8) . . ?
O4 Mo2 O5 72.23(8) . . ?
O4 Mo2 O9 151.21(9) . . ?
O4 Mo2 O7 84.50(8) . . ?
O7 Mo2 O5 68.65(7) . . ?
O5 Mo3 O6 67.82(7) . . ?
O4 Mo3 O5 72.03(8) . . ?
O4 Mo3 O6 81.21(8) . . ?
O2 Mo3 O5 94.48(10) . . ?
O2 Mo3 O4 100.22(11) . . ?
O2 Mo3 O6 161.06(10) . . ?
O2 Mo3 O12 99.45(11) . 2_766 ?
O12 Mo3 O5 84.20(8) 2_766 . ?
O12 Mo3 O4 150.10(9) 2_766 . ?
O12 Mo3 O6 73.01(8) 2_766 . ?
O3 Mo3 O5 157.01(10) . . ?
O3 Mo3 O4 93.88(11) . . ?
O3 Mo3 O6 92.58(10) . . ?
O3 Mo3 O2 106.10(13) . . ?
O3 Mo3 O12 102.02(11) . 2_766 ?
O1 Zn1 O3W 86.01(9) . . ?
O1 Zn1 N1 174.61(10) . . ?
O3W Zn1 N1 94.26(10) . . ?
O2W Zn1 O1 90.91(11) . . ?
O2W Zn1 O3W 84.20(11) . . ?
O2W Zn1 O1W 88.06(15) . . ?
O2W Zn1 N2 170.43(11) . . ?
O2W Zn1 N1 94.47(11) . . ?
O1W Zn1 O1 88.20(12) . . ?
O1W Zn1 O3W 170.25(14) . . ?
O1W Zn1 N2 97.73(15) . . ?
O1W Zn1 N1 92.24(13) . . ?
N2 Zn1 O1 96.85(10) . . ?
N2 Zn1 O3W 90.75(11) . . ?
N2 Zn1 N1 77.77(10) . . ?
O5 Al1 O5 180.0 2_766 . ?
O5 Al1 O7 85.34(9) 2_766 2_766 ?
O5 Al1 O7 94.66(8) . 2_766 ?
O5 Al1 O7 94.66(8) 2_766 . ?
O5 Al1 O7 85.34(9) . . ?
O5 Al1 O6 84.58(9) 2_766 2_766 ?
O5 Al1 O6 84.58(9) . . ?
O5 Al1 O6 95.42(9) . 2_766 ?
O5 Al1 O6 95.42(9) 2_766 . ?
O7 Al1 O7 180.0 . 2_766 ?
O7 Al1 O6 84.73(8) 2_766 . ?
O7 Al1 O6 95.27(8) 2_766 2_766 ?
O7 Al1 O6 84.73(8) . 2_766 ?
O7 Al1 O6 95.27(8) . . ?
O6 Al1 O6 180.0 2_766 . ?
Mo3 O5 Mo2 92.82(7) . . ?
Al1 O5 Mo2 102.41(8) . . ?
Al1 O5 Mo3 104.82(9) . . ?
Mo2 O1 Zn1 145.17(13) . . ?
Mo1 O9 Mo2 117.44(10) . . ?
Mo2 O4 Mo3 117.65(10) . . ?
Mo2 O7 Mo1 93.04(7) . . ?
Al1 O7 Mo1 104.38(8) . . ?
Al1 O7 Mo2 103.59(8) . . ?
Mo3 O6 Mo1 90.68(7) . 2_766 ?
Al1 O6 Mo1 103.26(8) . 2_766 ?
Al1 O6 Mo3 102.75(9) . . ?
Zn1 O3W H3WA 109.4 . . ?
Zn1 O3W H3WB 109.4 . . ?
H3WA O3W H3WB 104.5 . . ?
Zn1 O2W H2WA 109.4 . . ?
Zn1 O2W H2WB 109.3 . . ?
H2WA O2W H2WB 104.4 . . ?
Mo3 O12 Mo1 118.89(11) 2_766 . ?
Zn1 O1W H1WA 119.9 . . ?
Zn1 O1W H1WB 118.3 . . ?
H1WA O1W H1WB 94.1 . . ?
C9 N7 C8 102.6(3) . . ?
N3 N2 Zn1 140.0(2) . . ?
C6 N2 Zn1 112.4(2) . . ?
C6 N2 N3 107.1(3) . . ?
N5 N6 H6 122(4) . . ?
C9 N6 N5 110.4(3) . . ?
C9 N6 H6 127(4) . . ?
C6 N4 C7 103.3(3) . . ?
C8 N5 N6 102.3(3) . . ?
C5 N1 Zn1 115.4(2) . . ?
C1 N1 Zn1 126.8(3) . . ?
C1 N1 C5 117.9(3) . . ?
C7 N3 N2 105.5(3) . . ?
N7 C9 H9 124.9 . . ?
N6 C9 N7 110.1(3) . . ?
N6 C9 H9 124.9 . . ?
N7 C8 C7 125.0(3) . . ?
N5 C8 N7 114.6(3) . . ?
N5 C8 C7 120.4(3) . . ?
N2 C6 N4 111.7(3) . . ?
N2 C6 C5 120.6(3) . . ?
N4 C6 C5 127.7(3) . . ?
N4 C7 C8 122.7(3) . . ?
N3 C7 N4 112.5(3) . . ?
N3 C7 C8 124.8(3) . . ?
N1 C5 C6 113.5(3) . . ?
N1 C5 C4 123.0(3) . . ?
C4 C5 C6 123.4(3) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 C5 118.0(4) . . ?
C3 C4 H4 121.0 . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.4(4) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2 120.3 . . ?
C4 C3 H3 120.4 . . ?
C2 C3 C4 119.3(4) . . ?
C2 C3 H3 120.4 . . ?
H16A O16 H16B 104.4 . . ?
H15A O15 H15B 109.5 . . ?
H14A O14 H14B 104.5 . . ?
H17A O17 H17B 104.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O13 1.705(2) . ?
Mo1 O9 1.929(2) . ?
Mo1 O11 1.704(2) . ?
Mo1 O7 2.291(2) . ?
Mo1 O6 2.316(2) 2_766 ?
Mo1 O12 1.914(2) . ?
Mo2 O8 1.699(2) . ?
Mo2 O5 2.2968(19) . ?
Mo2 O1 1.728(2) . ?
Mo2 O9 1.931(2) . ?
Mo2 O4 1.906(2) . ?
Mo2 O7 2.255(2) . ?
Mo3 O5 2.268(2) . ?
Mo3 O4 1.958(2) . ?
Mo3 O6 2.307(2) . ?
Mo3 O2 1.719(2) . ?
Mo3 O12 1.905(2) 2_766 ?
Mo3 O3 1.699(2) . ?
Zn1 O1 2.131(2) . ?
Zn1 O3W 2.131(2) . ?
Zn1 O2W 2.064(3) . ?
Zn1 O1W 2.106(3) . ?
Zn1 N2 2.127(3) . ?
Zn1 N1 2.137(3) . ?
Al1 O5 1.8877(19) . ?
Al1 O5 1.8877(19) 2_766 ?
Al1 O7 1.8993(19) 2_766 ?
Al1 O7 1.8993(19) . ?
Al1 O6 1.9060(19) 2_766 ?
Al1 O6 1.9060(19) . ?
O3W H3WA 0.8507 . ?
O3W H3WB 0.8503 . ?
O2W H2WA 0.8519 . ?
O2W H2WB 0.8522 . ?
O1W H1WA 1.0468 . ?
O1W H1WB 1.0379 . ?
N7 C9 1.328(4) . ?
N7 C8 1.357(4) . ?
N2 N3 1.373(4) . ?
N2 C6 1.323(4) . ?
N6 N5 1.351(4) . ?
N6 C9 1.325(4) . ?
N6 H6 0.73(5) . ?
N4 C6 1.343(4) . ?
N4 C7 1.353(4) . ?
N5 C8 1.321(4) . ?
N1 C5 1.342(4) . ?
N1 C1 1.341(4) . ?
N3 C7 1.321(4) . ?
C9 H9 0.9300 . ?
C8 C7 1.461(4) . ?
C6 C5 1.465(4) . ?
C5 C4 1.384(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.383(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.372(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(6) . ?
C3 H3 0.9300 . ?
O16 H16A 0.8502 . ?
O16 H16B 0.8503 . ?
O15 H15A 0.8499 . ?
O15 H15B 0.8499 . ?
O14 H14A 0.8499 . ?
O14 H14B 0.8503 . ?
O17 H17A 0.8495 . ?
O17 H17B 0.8499 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N2 N3 C7 -171.5(3) . . . . ?
Zn1 N2 C6 N4 174.5(2) . . . . ?
Zn1 N2 C6 C5 -6.3(4) . . . . ?
Zn1 N1 C5 C6 1.5(3) . . . . ?
Zn1 N1 C5 C4 -179.8(3) . . . . ?
Zn1 N1 C1 C2 -179.3(3) . . . . ?
O8 Mo2 O1 Zn1 118.3(2) . . . . ?
O5 Mo2 O1 Zn1 -67.8(2) . . . . ?
O5 Al1 O7 Mo1 -96.21(9) . . . . ?
O5 Al1 O7 Mo1 83.79(9) 2_766 . . . ?
O5 Al1 O7 Mo2 0.58(8) . . . . ?
O5 Al1 O7 Mo2 -179.42(8) 2_766 . . . ?
O9 Mo2 O1 Zn1 15.6(2) . . . . ?
O4 Mo2 O1 Zn1 -140.1(2) . . . . ?
O7 Mo2 O1 Zn1 -36.5(4) . . . . ?
O7 Al1 O5 Mo2 179.43(8) 2_766 . . . ?
O7 Al1 O5 Mo2 -0.57(8) . . . . ?
O7 Al1 O5 Mo3 83.10(9) 2_766 . . . ?
O7 Al1 O5 Mo3 -96.90(9) . . . . ?
O6 Al1 O5 Mo2 -84.81(9) 2_766 . . . ?
O6 Al1 O5 Mo2 95.19(9) . . . . ?
O6 Al1 O5 Mo3 -1.14(8) . . . . ?
O6 Al1 O5 Mo3 178.86(8) 2_766 . . . ?
O6 Al1 O7 Mo1 179.68(8) . . . . ?
O6 Al1 O7 Mo1 -0.32(8) 2_766 . . . ?
O6 Al1 O7 Mo2 -83.53(9) . . . . ?
O6 Al1 O7 Mo2 96.47(9) 2_766 . . . ?
N7 C8 C7 N4 175.6(3) . . . . ?
N7 C8 C7 N3 -4.8(5) . . . . ?
N2 N3 C7 N4 0.3(4) . . . . ?
N2 N3 C7 C8 -179.4(3) . . . . ?
N2 C6 C5 N1 3.3(4) . . . . ?
N2 C6 C5 C4 -175.4(3) . . . . ?
N6 N5 C8 N7 -0.2(4) . . . . ?
N6 N5 C8 C7 179.9(3) . . . . ?
N4 C6 C5 N1 -177.6(3) . . . . ?
N4 C6 C5 C4 3.7(6) . . . . ?
N5 N6 C9 N7 0.2(4) . . . . ?
N5 C8 C7 N4 -4.5(5) . . . . ?
N5 C8 C7 N3 175.1(3) . . . . ?
N1 C5 C4 C3 -1.0(5) . . . . ?
N1 C1 C2 C3 -0.7(6) . . . . ?
N3 N2 C6 N4 0.9(4) . . . . ?
N3 N2 C6 C5 -179.8(3) . . . . ?
C9 N7 C8 N5 0.3(4) . . . . ?
C9 N7 C8 C7 -179.8(3) . . . . ?
C9 N6 N5 C8 0.0(4) . . . . ?
C8 N7 C9 N6 -0.3(4) . . . . ?
C6 N2 N3 C7 -0.7(4) . . . . ?
C6 N4 C7 N3 0.2(4) . . . . ?
C6 N4 C7 C8 179.9(3) . . . . ?
C6 C5 C4 C3 177.5(3) . . . . ?
C7 N4 C6 N2 -0.7(4) . . . . ?
C7 N4 C6 C5 -179.9(3) . . . . ?
C5 N1 C1 C2 0.7(5) . . . . ?
C5 C4 C3 C2 1.0(6) . . . . ?
C1 N1 C5 C6 -178.5(3) . . . . ?
C1 N1 C5 C4 0.2(5) . . . . ?
C1 C2 C3 C4 -0.2(6) . . . . ?
