# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 2222717'
loop_
_audit_author_name
_audit_author_address
'juju liang'
;Bohai university
China
;
_audit_update_record             
;
2022-11-28 deposited with the CCDC.	2025-02-18 downloaded from the CCDC.
;
_audit_creation_date             2022-11-22
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8713(4)
_cell_length_b                   11.0969(4)
_cell_length_c                   12.3276(5)
_cell_angle_alpha                106.3760(10)
_cell_angle_beta                 108.6710(10)
_cell_angle_gamma                105.3670(10)
_cell_volume                     1244.22(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9783
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.394
_exptl_crystal_density_meas      ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4578
_reflns_number_total             4911
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0250
_refine_ls_restrained_S_all      1.051
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_999
_database_code_depnum_ccdc_archive 'CCDC 2222718'
loop_
_audit_author_name
_audit_author_address
'juju liang'
;Bohai university
China
;
_audit_update_record             
;
2022-11-28 deposited with the CCDC.	2025-02-18 downloaded from the CCDC.
;
_audit_creation_date             2022-11-25
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Al Mo6 O24, 2(C8 H14 N8 O4 Zn), 6(H2 O)'
_chemical_formula_sum            'C16 H40 Al Mo6 N16 O38 Zn2'
_chemical_formula_weight         1798.00
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   19.3291(6)
_cell_length_b                   18.9664(5)
_cell_length_c                   15.4974(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5681.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9114
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   0.664
_shelx_estimated_absorpt_T_min   0.616
_exptl_absorpt_coefficient_mu    2.232
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.102
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3508
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            84521
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.507
_diffrn_reflns_theta_min         1.997
_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 1.000
_diffrn_measured_fraction_theta_max 0.950
_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_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4681
_reflns_number_total             5601
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.061
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5601
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.074
_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)+(0.0331P)²+14.6619P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0798
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H3WA-H13B
 2.18 with sigma of 0.02
3.a Free rotating group:
 O14(H14A,H14B), O15(H15A,H15B), O13(H13A,H13B)
3.b Rotating group:
 O3W(H3WA,H3WB), O2W(H2WA,H2WB), O1W(H1WA,H1WB), O4W(H4WA,H4WB)
3.c Aromatic/amide H refined with riding coordinates:
 N5(H5), N7(H7), C3(H3), C2(H2), C8(H8), C1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.500000 0.16907(2) 0.250000 0.02225(10) Uani 1 2 d S T P . .
Mo2 Mo 0.63476(2) 0.25521(2) 0.33428(2) 0.02269(8) Uani 1 1 d . . . . .
Mo4 Mo 0.500000 0.51197(2) 0.250000 0.02673(11) Uani 1 2 d S T P . .
Mo3 Mo 0.63508(2) 0.42679(2) 0.33169(2) 0.02695(9) Uani 1 1 d . . . . .
Zn1 Zn 0.74927(2) 0.41065(2) 0.60793(3) 0.03395(11) Uani 1 1 d . . . . .
Al1 Al 0.500000 0.34084(6) 0.250000 0.0145(2) Uani 1 2 d S T P . .
O8 O 0.48562(11) 0.26784(11) 0.16930(13) 0.0192(4) Uani 1 1 d . . . . .
O6 O 0.48498(11) 0.41346(11) 0.16994(13) 0.0207(5) Uani 1 1 d . . . . .
O7 O 0.40025(11) 0.34037(11) 0.26136(14) 0.0204(4) Uani 1 1 d . . . . .
O10 O 0.59820(12) 0.19479(12) 0.24517(15) 0.0269(5) Uani 1 1 d . . . . .
O1 O 0.63050(13) 0.34104(11) 0.39679(15) 0.0274(5) Uani 1 1 d . . . . .
O5 O 0.59840(13) 0.48624(12) 0.24266(16) 0.0307(5) Uani 1 1 d . . . . .
O9 O 0.50020(14) 0.11631(12) 0.16238(16) 0.0341(6) Uani 1 1 d . . . . .
O12 O 0.63283(14) 0.20109(13) 0.42089(17) 0.0356(6) Uani 1 1 d . . . . .
O3W O 0.78644(16) 0.44105(17) 0.48917(17) 0.0469(7) Uani 1 1 d . . . . .
H3WA H 0.804649 0.405599 0.463098 0.070 Uiso 1 1 d DR U . . .
H3WB H 0.820363 0.469960 0.495702 0.070 Uiso 1 1 d R U . . .
O11 O 0.71995(13) 0.25667(14) 0.29956(19) 0.0381(6) Uani 1 1 d . . . . .
N2 N 0.82437(15) 0.46449(15) 0.69016(17) 0.0270(6) Uani 1 1 d . . . . .
O2W O 0.68046(15) 0.49523(16) 0.5994(2) 0.0474(7) Uani 1 1 d . . . . .
H2WA H 0.653960 0.495319 0.643400 0.071 Uiso 1 1 d R U . . .
H2WB H 0.653232 0.488974 0.556758 0.071 Uiso 1 1 d R U . . .
O2 O 0.71958(14) 0.42464(15) 0.2967(2) 0.0462(7) Uani 1 1 d . . . . .
O3 O 0.63374(16) 0.48067(14) 0.41892(19) 0.0471(8) Uani 1 1 d . . . . .
O4 O 0.50052(16) 0.56465(14) 0.33748(19) 0.0459(7) Uani 1 1 d . . . . .
N1 N 0.71097(16) 0.38770(15) 0.73835(18) 0.0298(6) Uani 1 1 d . . . . .
N5 N 0.90448(15) 0.51012(15) 0.77240(18) 0.0285(6) Uani 1 1 d . . . . .
H5 H 0.940666 0.533390 0.787631 0.034 Uiso 1 1 calc R U . . .
N4 N 0.86179(16) 0.47533(16) 0.82758(18) 0.0293(6) Uani 1 1 d . . . . .
O1W O 0.6747(2) 0.34370(17) 0.5591(2) 0.0614(10) Uani 1 1 d . . . . .
H1WA H 0.672417 0.347564 0.503584 0.092 Uiso 1 1 d R U . . .
H1WB H 0.687293 0.300468 0.566900 0.092 Uiso 1 1 d R U . . .
O4W O 0.8218(2) 0.32718(17) 0.6061(2) 0.0606(10) Uani 1 1 d . . . . .
H4WA H 0.801134 0.287076 0.600605 0.091 Uiso 1 1 d R U . . .
H4WB H 0.842336 0.323882 0.655560 0.091 Uiso 1 1 d R U . . .
N6 N 0.89010(18) 0.53955(18) 0.5410(2) 0.0384(7) Uani 1 1 d . . . . .
N7 N 0.94135(18) 0.57221(18) 0.4963(2) 0.0404(8) Uani 1 1 d . . . . .
H7 H 0.938831 0.583217 0.442518 0.048 Uiso 1 1 calc R U . . .
N3 N 0.68098(19) 0.35882(17) 0.9099(2) 0.0400(8) Uani 1 1 d . . . . .
N8 N 0.98383(17) 0.56099(17) 0.6254(2) 0.0357(7) Uani 1 1 d . . . . .
O14 O 0.5426(2) 0.4157(3) 0.0115(2) 0.0761(12) Uani 1 1 d G . . . .
H14A H 0.517829 0.412638 0.056735 0.114 Uiso 1 1 d G U . . .
H14B H 0.514045 0.412258 -0.029899 0.114 Uiso 1 1 d G U . . .
C4 C 0.75338(18) 0.40889(17) 0.8021(2) 0.0258(7) Uani 1 1 d . . . . .
C5 C 0.81447(18) 0.44912(18) 0.7753(2) 0.0267(7) Uani 1 1 d . . . . .
C7 C 0.91835(18) 0.53437(18) 0.6185(2) 0.0277(7) Uani 1 1 d . . . . .
C3 C 0.7381(2) 0.3939(2) 0.8877(2) 0.0338(8) Uani 1 1 d . . . . .
H3 H 0.768378 0.408728 0.930664 0.041 Uiso 1 1 calc R U . . .
C6 C 0.88236(18) 0.50310(18) 0.6913(2) 0.0266(7) Uani 1 1 d . . . . .
C2 C 0.6530(2) 0.3536(2) 0.7608(3) 0.0380(9) Uani 1 1 d . . . . .
H2 H 0.622396 0.338975 0.718132 0.046 Uiso 1 1 calc R U . . .
O15 O 0.5433(3) 0.2634(3) 0.0101(3) 0.0968(15) Uani 1 1 d G . . . .
H15A H 0.506272 0.253170 -0.016608 0.145 Uiso 1 1 d G U . . .
H15B H 0.548287 0.307563 0.002262 0.145 Uiso 1 1 d G U . . .
C8 C 0.9956(2) 0.5849(2) 0.5459(2) 0.0370(9) Uani 1 1 d . . . . .
H8 H 1.035914 0.607209 0.527909 0.044 Uiso 1 1 calc R U . . .
C1 C 0.6380(2) 0.3400(2) 0.8462(3) 0.0406(9) Uani 1 1 d . . . . .
H1 H 0.596965 0.317027 0.859864 0.049 Uiso 1 1 calc R U . . .
O13 O 0.8395(3) 0.3299(3) 0.3960(4) 0.117(2) Uani 1 1 d G . . . .
H13A H 0.819060 0.290261 0.398862 0.176 Uiso 1 1 d G U . . .
H13B H 0.876745 0.323974 0.424187 0.176 Uiso 1 1 d DG U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O8 2.270(2) 3_655 ?
Mo1 O8 2.270(2) . ?
Mo1 O10 1.961(2) 3_655 ?
Mo1 O10 1.961(2) . ?
Mo1 O9 1.687(2) . ?
Mo1 O9 1.687(2) 3_655 ?
Mo2 O8 2.340(2) 3_655 ?
Mo2 O7 2.294(2) 3_655 ?
Mo2 O10 1.929(2) . ?
Mo2 O1 1.896(2) . ?
Mo2 O12 1.690(2) . ?
Mo2 O11 1.733(3) . ?
Mo4 O6 2.262(2) . ?
Mo4 O6 2.262(2) 3_655 ?
Mo4 O5 1.967(2) . ?
Mo4 O5 1.967(2) 3_655 ?
Mo4 O4 1.684(3) . ?
Mo4 O4 1.684(3) 3_655 ?
Mo3 O6 2.334(2) 3_655 ?
Mo3 O7 2.287(2) 3_655 ?
Mo3 O1 1.916(2) . ?
Mo3 O5 1.918(2) . ?
Mo3 O2 1.722(3) . ?
Mo3 O3 1.695(3) . ?
Zn1 O3W 2.058(3) . ?
Zn1 N2 2.185(3) . ?
Zn1 O2W 2.088(3) . ?
Zn1 N1 2.196(3) . ?
Zn1 O1W 2.064(3) . ?
Zn1 O4W 2.115(3) . ?
Al1 O8 1.886(2) 3_655 ?
Al1 O8 1.886(2) . ?
Al1 O6 1.876(2) . ?
Al1 O6 1.876(2) 3_655 ?
Al1 O7 1.936(2) 3_655 ?
Al1 O7 1.936(2) . ?
O3W H3WA 0.8598 . ?
O3W H3WB 0.8606 . ?
N2 C5 1.365(4) . ?
N2 C6 1.339(5) . ?
O2W H2WA 0.8529 . ?
O2W H2WB 0.8531 . ?
N1 C4 1.345(4) . ?
N1 C2 1.339(5) . ?
N5 H5 0.8600 . ?
N5 N4 1.359(4) . ?
N5 C6 1.335(4) . ?
N4 C5 1.319(5) . ?
O1W H1WA 0.8645 . ?
O1W H1WB 0.8637 . ?
O4W H4WA 0.8637 . ?
O4W H4WB 0.8654 . ?
N6 N7 1.359(5) . ?
N6 C7 1.323(4) . ?
N7 H7 0.8600 . ?
N7 C8 1.322(5) . ?
N3 C3 1.334(5) . ?
N3 C1 1.339(6) . ?
N8 C7 1.367(5) . ?
N8 C8 1.333(5) . ?
O14 H14A 0.8508 . ?
O14 H14B 0.8496 . ?
C4 C5 1.466(5) . ?
C4 C3 1.389(5) . ?
C7 C6 1.452(5) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
C2 C1 1.379(6) . ?
O15 H15A 0.8495 . ?
O15 H15B 0.8515 . ?
C8 H8 0.9300 . ?
C1 H1 0.9300 . ?
O13 H13A 0.8502 . ?
O13 H13B 0.8499 . ?

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
O8 Mo1 O8 68.74(10) . 3_655 ?
O10 Mo1 O8 83.82(9) 3_655 3_655 ?
O10 Mo1 O8 72.37(8) 3_655 . ?
O10 Mo1 O8 83.81(9) . . ?
O10 Mo1 O8 72.37(8) . 3_655 ?
O10 Mo1 O10 151.20(13) 3_655 . ?
O9 Mo1 O8 92.65(10) . . ?
O9 Mo1 O8 158.91(10) . 3_655 ?
O9 Mo1 O8 158.91(10) 3_655 . ?
O9 Mo1 O8 92.65(10) 3_655 3_655 ?
O9 Mo1 O10 96.58(11) . . ?
O9 Mo1 O10 100.39(11) . 3_655 ?
O9 Mo1 O10 96.58(11) 3_655 3_655 ?
O9 Mo1 O10 100.40(11) 3_655 . ?
O9 Mo1 O9 107.23(17) 3_655 . ?
O7 Mo2 O8 67.62(7) 3_655 3_655 ?
O10 Mo2 O8 71.31(8) . 3_655 ?
O10 Mo2 O7 81.24(9) . 3_655 ?
O1 Mo2 O8 83.17(9) . 3_655 ?
O1 Mo2 O7 73.32(9) . 3_655 ?
O1 Mo2 O10 149.33(10) . . ?
O12 Mo2 O8 93.39(10) . 3_655 ?
O12 Mo2 O7 159.08(11) . 3_655 ?
O12 Mo2 O10 101.51(11) . . ?
O12 Mo2 O1 96.59(11) . . ?
O12 Mo2 O11 106.10(13) . . ?
O11 Mo2 O8 159.42(11) . 3_655 ?
O11 Mo2 O7 93.93(11) . 3_655 ?
O11 Mo2 O10 97.78(12) . . ?
O11 Mo2 O1 100.73(12) . . ?
O6 Mo4 O6 68.59(10) . 3_655 ?
O5 Mo4 O6 72.70(9) . 3_655 ?
O5 Mo4 O6 83.54(9) 3_655 3_655 ?
O5 Mo4 O6 72.70(9) 3_655 . ?
O5 Mo4 O6 83.54(9) . . ?
O5 Mo4 O5 151.27(13) . 3_655 ?
O4 Mo4 O6 92.74(12) . 3_655 ?
O4 Mo4 O6 158.83(12) . . ?
O4 Mo4 O6 92.74(12) 3_655 . ?
O4 Mo4 O6 158.83(12) 3_655 3_655 ?
O4 Mo4 O5 100.84(13) . . ?
O4 Mo4 O5 96.11(13) . 3_655 ?
O4 Mo4 O5 96.11(13) 3_655 . ?
O4 Mo4 O5 100.84(13) 3_655 3_655 ?
O4 Mo4 O4 107.2(2) . 3_655 ?
O7 Mo3 O6 67.59(8) 3_655 3_655 ?
O1 Mo3 O6 82.41(9) . 3_655 ?
O1 Mo3 O7 73.14(8) . 3_655 ?
O1 Mo3 O5 149.42(10) . . ?
O5 Mo3 O6 71.85(9) . 3_655 ?
O5 Mo3 O7 81.80(9) . 3_655 ?
O2 Mo3 O6 159.58(12) . 3_655 ?
O2 Mo3 O7 93.88(12) . 3_655 ?
O2 Mo3 O1 100.93(12) . . ?
O2 Mo3 O5 97.93(13) . . ?
O3 Mo3 O6 93.37(12) . 3_655 ?
O3 Mo3 O7 158.48(12) . 3_655 ?
O3 Mo3 O1 95.22(12) . . ?
O3 Mo3 O5 102.34(12) . . ?
O3 Mo3 O2 106.27(15) . . ?
O3W Zn1 N2 99.13(11) . . ?
O3W Zn1 O2W 87.16(12) . . ?
O3W Zn1 N1 175.02(12) . . ?
O3W Zn1 O1W 95.06(12) . . ?
O3W Zn1 O4W 88.06(13) . . ?
N2 Zn1 N1 77.28(11) . . ?
O2W Zn1 N2 95.80(11) . . ?
O2W Zn1 N1 89.76(12) . . ?
O2W Zn1 O4W 175.20(13) . . ?
O1W Zn1 N2 164.81(11) . . ?
O1W Zn1 O2W 90.27(14) . . ?
O1W Zn1 N1 88.87(12) . . ?
O1W Zn1 O4W 89.86(15) . . ?
O4W Zn1 N2 85.25(12) . . ?
O4W Zn1 N1 95.04(12) . . ?
O8 Al1 O8 85.56(13) . 3_655 ?
O8 Al1 O7 94.77(10) . 3_655 ?
O8 Al1 O7 94.77(10) 3_655 . ?
O8 Al1 O7 84.84(9) 3_655 3_655 ?
O8 Al1 O7 84.84(9) . . ?
O6 Al1 O8 94.44(9) . . ?
O6 Al1 O8 179.57(9) . 3_655 ?
O6 Al1 O8 179.56(9) 3_655 . ?
O6 Al1 O8 94.44(9) 3_655 3_655 ?
O6 Al1 O6 85.55(14) 3_655 . ?
O6 Al1 O7 95.59(10) 3_655 . ?
O6 Al1 O7 95.59(10) . 3_655 ?
O6 Al1 O7 84.80(9) . . ?
O6 Al1 O7 84.80(9) 3_655 3_655 ?
O7 Al1 O7 179.47(14) 3_655 . ?
Mo1 O8 Mo2 92.89(8) . 3_655 ?
Al1 O8 Mo1 102.85(9) . . ?
Al1 O8 Mo2 103.74(9) . 3_655 ?
Mo4 O6 Mo3 92.53(8) . 3_655 ?
Al1 O6 Mo4 102.93(9) . . ?
Al1 O6 Mo3 103.92(9) . 3_655 ?
Mo3 O7 Mo2 90.52(8) 3_655 3_655 ?
Al1 O7 Mo2 103.78(9) . 3_655 ?
Al1 O7 Mo3 103.69(10) . 3_655 ?
Mo2 O10 Mo1 118.36(12) . . ?
Mo2 O1 Mo3 117.24(12) . . ?
Mo3 O5 Mo4 117.50(12) . . ?
Zn1 O3W H3WA 110.1 . . ?
Zn1 O3W H3WB 109.8 . . ?
H3WA O3W H3WB 104.0 . . ?
C5 N2 Zn1 111.8(2) . . ?
C6 N2 Zn1 145.0(2) . . ?
C6 N2 C5 102.8(3) . . ?
Zn1 O2W H2WA 109.5 . . ?
Zn1 O2W H2WB 109.6 . . ?
H2WA O2W H2WB 104.4 . . ?
C4 N1 Zn1 114.3(2) . . ?
C2 N1 Zn1 128.1(3) . . ?
C2 N1 C4 117.6(3) . . ?
N4 N5 H5 124.8 . . ?
C6 N5 H5 124.8 . . ?
C6 N5 N4 110.5(3) . . ?
C5 N4 N5 102.6(3) . . ?
Zn1 O1W H1WA 110.4 . . ?
Zn1 O1W H1WB 109.7 . . ?
H1WA O1W H1WB 103.6 . . ?
Zn1 O4W H4WA 110.7 . . ?
Zn1 O4W H4WB 110.2 . . ?
H4WA O4W H4WB 103.6 . . ?
C7 N6 N7 101.3(3) . . ?
N6 N7 H7 124.3 . . ?
C8 N7 N6 111.4(3) . . ?
C8 N7 H7 124.3 . . ?
C3 N3 C1 117.1(3) . . ?
C8 N8 C7 102.1(3) . . ?
H14A O14 H14B 104.5 . . ?
N1 C4 C5 116.0(3) . . ?
N1 C4 C3 120.7(3) . . ?
C3 C4 C5 123.3(3) . . ?
N2 C5 C4 119.8(3) . . ?
N4 C5 N2 114.6(3) . . ?
N4 C5 C4 125.5(3) . . ?
N6 C7 N8 115.2(3) . . ?
N6 C7 C6 122.5(3) . . ?
N8 C7 C6 122.2(3) . . ?
N3 C3 C4 121.6(4) . . ?
N3 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
N2 C6 C7 127.9(3) . . ?
N5 C6 N2 109.6(3) . . ?
N5 C6 C7 122.5(3) . . ?
N1 C2 H2 119.5 . . ?
N1 C2 C1 121.0(4) . . ?
C1 C2 H2 119.5 . . ?
H15A O15 H15B 104.5 . . ?
N7 C8 N8 109.9(3) . . ?
N7 C8 H8 125.0 . . ?
N8 C8 H8 125.0 . . ?
N3 C1 C2 121.8(4) . . ?
N3 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
H13A O13 H13B 104.5 . . ?

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 C5 N4 174.6(2) . . . . ?
Zn1 N2 C5 C4 -7.8(4) . . . . ?
Zn1 N2 C6 N5 -171.6(3) . . . . ?
Zn1 N2 C6 C7 8.6(7) . . . . ?
Zn1 N1 C4 C5 5.4(4) . . . . ?
Zn1 N1 C4 C3 -175.9(3) . . . . ?
Zn1 N1 C2 C1 176.4(3) . . . . ?
O8 Mo2 O1 Mo3 -90.06(13) 3_655 . . . ?
O8 Al1 O8 Mo1 0.000(0) 3_655 . . . ?
O8 Al1 O8 Mo2 96.25(10) 3_655 . . 3_655 ?
O8 Al1 O6 Mo4 -179.56(9) . . . . ?
O8 Al1 O6 Mo3 84.50(10) . . . 3_655 ?
O6 Al1 O8 Mo1 -179.56(9) . . . . ?
O6 Al1 O8 Mo2 -83.31(10) . . . 3_655 ?
O6 Al1 O6 Mo4 0.0 3_655 . . . ?
O6 Al1 O6 Mo3 -95.94(11) 3_655 . . 3_655 ?
O7 Mo2 O1 Mo3 -21.43(12) 3_655 . . . ?
O7 Al1 O8 Mo1 84.44(10) 3_655 . . . ?
O7 Al1 O8 Mo1 -95.20(10) . . . . ?
O7 Al1 O8 Mo2 1.05(9) . . . 3_655 ?
O7 Al1 O8 Mo2 -179.31(9) 3_655 . . 3_655 ?
O7 Al1 O6 Mo4 -84.32(10) 3_655 . . . ?
O7 Al1 O6 Mo4 96.04(10) . . . . ?
O7 Al1 O6 Mo3 179.74(9) 3_655 . . 3_655 ?
O7 Al1 O6 Mo3 0.10(9) . . . 3_655 ?
O10 Mo2 O1 Mo3 -56.6(3) . . . . ?
O12 Mo2 O1 Mo3 177.30(14) . . . . ?
O11 Mo2 O1 Mo3 69.48(15) . . . . ?
N1 C4 C5 N2 1.7(5) . . . . ?
N1 C4 C5 N4 179.1(3) . . . . ?
N1 C4 C3 N3 -0.6(5) . . . . ?
N1 C2 C1 N3 -1.2(6) . . . . ?
N5 N4 C5 N2 0.4(4) . . . . ?
N5 N4 C5 C4 -177.1(3) . . . . ?
N4 N5 C6 N2 0.7(4) . . . . ?
N4 N5 C6 C7 -179.5(3) . . . . ?
N6 N7 C8 N8 0.6(5) . . . . ?
N6 C7 C6 N2 13.4(6) . . . . ?
N6 C7 C6 N5 -166.4(3) . . . . ?
N7 N6 C7 N8 -0.4(4) . . . . ?
N7 N6 C7 C6 179.2(3) . . . . ?
N8 C7 C6 N2 -167.1(3) . . . . ?
N8 C7 C6 N5 13.2(5) . . . . ?
C4 N1 C2 C1 -0.9(5) . . . . ?
C5 N2 C6 N5 -0.4(4) . . . . ?
C5 N2 C6 C7 179.8(3) . . . . ?
C5 C4 C3 N3 178.1(3) . . . . ?
C7 N6 N7 C8 -0.1(4) . . . . ?
C7 N8 C8 N7 -0.8(4) . . . . ?
C3 N3 C1 C2 2.4(6) . . . . ?
C3 C4 C5 N2 -177.0(3) . . . . ?
C3 C4 C5 N4 0.4(5) . . . . ?
C6 N2 C5 N4 0.0(4) . . . . ?
C6 N2 C5 C4 177.6(3) . . . . ?
C6 N5 N4 C5 -0.7(4) . . . . ?
C2 N1 C4 C5 -177.0(3) . . . . ?
C2 N1 C4 C3 1.8(5) . . . . ?
C8 N8 C7 N6 0.8(4) . . . . ?
C8 N8 C7 C6 -178.8(3) . . . . ?
C1 N3 C3 C4 -1.5(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.306 0.250 203.8 78.0 ?
2 0.000 0.694 0.750 203.8 78.0 ?
3 0.500 0.194 0.750 203.8 78.3 ?
4 0.500 0.806 0.250 203.8 77.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
