# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_666
_database_code_depnum_ccdc_archive 'CCDC 2222715'
loop_
_audit_author_name
_audit_author_address
'juju liang'
;Bohai university
China
;
_audit_update_record             
;
2022-11-28 deposited with the CCDC.	2024-01-17 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         'Cr Mo6 O24, 2(C8 H14 N8 O4 Zn), 6(H2 O)'
_chemical_formula_sum            'C16 H40 Cr Mo6 N16 O38 Zn2'
_chemical_formula_weight         1823.02
_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'
Cr Cr 0.3209 0.6236 '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                   18.9926(8)
_cell_length_b                   19.3476(8)
_cell_length_c                   15.4933(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5693.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9801
_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    2.393
_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    2.127
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3552
_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  0.0725
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_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            82268
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.050
_diffrn_reflns_theta_min         1.996
_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 0.999
_diffrn_measured_fraction_theta_max 0.996
_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_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4802
_reflns_number_total             5612
_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         0.782
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.00095(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5612
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0310
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0205P)²+18.8347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0815
_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. Restrained distances
 H13B-H3WB
 2.4 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:
 C3(H3), C2(H2), C1(H1), C8(H8)
;
_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 0.16850(2) 0.750000 0.02145(11) Uani 1 2 d S T P . .
Mo2 Mo 0.63529(2) 0.25519(2) 0.66523(2) 0.02210(9) Uani 1 1 d . . . . .
Mo4 Mo 0.500000 0.51359(2) 0.750000 0.02582(12) Uani 1 2 d S T P . .
Mo3 Mo 0.63555(2) 0.42777(2) 0.66765(2) 0.02599(10) Uani 1 1 d . . . . .
Zn1 Zn 0.74980(3) 0.41066(2) 0.39195(3) 0.03315(13) Uani 1 1 d . . . . .
Cr1 Cr 0.500000 0.34124(3) 0.750000 0.01454(15) Uani 1 2 d S T P . .
O8 O 0.51595(12) 0.41717(12) 0.66758(14) 0.0208(5) Uani 1 1 d . . . . .
O6 O 0.51552(12) 0.26534(11) 0.66695(14) 0.0191(5) Uani 1 1 d . . . . .
O1 O 0.63090(13) 0.34159(12) 0.60338(16) 0.0271(5) Uani 1 1 d . . . . .
O7 O 0.60336(12) 0.34111(11) 0.76087(15) 0.0205(5) Uani 1 1 d . . . . .
O4 O 0.59820(13) 0.19475(12) 0.75420(16) 0.0257(5) Uani 1 1 d . . . . .
O10 O 0.59830(13) 0.48730(12) 0.75681(17) 0.0296(6) Uani 1 1 d . . . . .
O3W O 0.78674(17) 0.44131(18) 0.51027(18) 0.0457(7) Uani 1 1 d . . . . .
H3WA H 0.816497 0.473757 0.503546 0.069 Uiso 1 1 d R U . . .
H3WB H 0.810395 0.408569 0.532630 0.069 Uiso 1 1 d DR U . . .
O5 O 0.49927(15) 0.11559(13) 0.66241(17) 0.0335(6) Uani 1 1 d . . . . .
O3 O 0.63378(14) 0.20136(14) 0.57828(18) 0.0348(6) Uani 1 1 d . . . . .
O2 O 0.72044(14) 0.25671(14) 0.7006(2) 0.0378(7) Uani 1 1 d . . . . .
O9 O 0.50029(17) 0.56632(15) 0.8374(2) 0.0448(8) Uani 1 1 d . . . . .
N2 N 0.82487(16) 0.46455(16) 0.30947(18) 0.0264(6) Uani 1 1 d . . . . .
O2W O 0.68060(16) 0.49498(17) 0.3999(2) 0.0460(7) Uani 1 1 d . . . . .
H2WA H 0.654638 0.495829 0.355248 0.069 Uiso 1 1 d R U . . .
H2WB H 0.652139 0.488685 0.441541 0.069 Uiso 1 1 d R U . . .
O12 O 0.63456(17) 0.48122(15) 0.5801(2) 0.0449(8) Uani 1 1 d . . . . .
O11 O 0.71988(15) 0.42616(16) 0.7030(2) 0.0456(8) Uani 1 1 d . . . . .
N1 N 0.71186(17) 0.38790(16) 0.2614(2) 0.0295(7) Uani 1 1 d . . . . .
N5 N 0.90476(17) 0.51008(17) 0.22720(19) 0.0284(7) Uani 1 1 d . . . . .
O1W O 0.6757(2) 0.34359(18) 0.4413(2) 0.0587(10) Uani 1 1 d . . . . .
H1WA H 0.673157 0.348707 0.495702 0.088 Uiso 1 1 d R U . . .
H1WB H 0.690048 0.302293 0.434446 0.088 Uiso 1 1 d R U . . .
N6 N 0.89033(19) 0.53959(19) 0.4587(2) 0.0385(8) Uani 1 1 d . . . . .
N4 N 0.86196(16) 0.47559(17) 0.17231(19) 0.0288(7) Uani 1 1 d . . . . .
O4W O 0.8224(2) 0.32737(18) 0.3937(2) 0.0583(10) Uani 1 1 d . . . . .
H4WA H 0.839576 0.321902 0.343394 0.087 Uiso 1 1 d R U . . .
H4WB H 0.800170 0.289997 0.403524 0.087 Uiso 1 1 d R U . . .
N7 N 0.9412(2) 0.5723(2) 0.5032(2) 0.0403(9) Uani 1 1 d . . . . .
N3 N 0.68160(19) 0.35895(18) 0.0897(2) 0.0386(8) Uani 1 1 d . . . . .
O14 O 0.4571(2) 0.4157(3) 0.5111(2) 0.0728(12) Uani 1 1 d G . . . .
H14A H 0.474873 0.419223 0.561218 0.109 Uiso 1 1 d G U . . .
H14B H 0.492386 0.413100 0.477500 0.109 Uiso 1 1 d G U . . .
N8 N 0.98371(18) 0.56134(17) 0.3745(2) 0.0351(7) Uani 1 1 d . . . . .
C4 C 0.75394(19) 0.40882(17) 0.1976(2) 0.0255(7) Uani 1 1 d . . . . .
C7 C 0.91852(19) 0.53451(19) 0.3814(2) 0.0275(8) Uani 1 1 d . . . . .
C5 C 0.81495(19) 0.44913(18) 0.2246(2) 0.0259(7) Uani 1 1 d . . . . .
C6 C 0.88250(19) 0.50320(19) 0.3086(2) 0.0247(7) Uani 1 1 d . . . . .
C3 C 0.7383(2) 0.3939(2) 0.1122(2) 0.0331(8) Uani 1 1 d . . . . .
H3 H 0.768879 0.409152 0.069252 0.040 Uiso 1 1 calc R U . . .
O15 O 0.4562(3) 0.2645(3) 0.5090(3) 0.0941(16) Uani 1 1 d G . . . .
H15A H 0.472256 0.258519 0.559697 0.141 Uiso 1 1 d G U . . .
H15B H 0.491493 0.258357 0.476199 0.141 Uiso 1 1 d G U . . .
C2 C 0.6392(2) 0.3400(2) 0.1538(3) 0.0389(10) Uani 1 1 d . . . . .
H2 H 0.598042 0.316405 0.140301 0.047 Uiso 1 1 calc R U . . .
C1 C 0.6536(2) 0.3538(2) 0.2392(3) 0.0371(9) Uani 1 1 d . . . . .
H1 H 0.622371 0.339151 0.281711 0.045 Uiso 1 1 calc R U . . .
C8 C 0.9953(2) 0.5851(2) 0.4537(3) 0.0373(9) Uani 1 1 d . . . . .
H8 H 1.036126 0.607525 0.471415 0.045 Uiso 1 1 calc R U . . .
O13 O 0.8390(3) 0.3288(4) 0.6026(5) 0.118(2) Uani 1 1 d G . . . .
H13A H 0.847432 0.337712 0.655307 0.177 Uiso 1 1 d G U . . .
H13B H 0.877688 0.313023 0.583180 0.177 Uiso 1 1 d DG U . . .
H7 H 0.936(3) 0.580(3) 0.547(3) 0.051(17) Uiso 1 1 d . . . . .
H5 H 0.942(3) 0.533(3) 0.214(4) 0.069(18) 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 O6 2.292(2) 3_656 ?
Mo1 O6 2.292(2) . ?
Mo1 O4 1.934(2) 3_656 ?
Mo1 O4 1.934(2) . ?
Mo1 O5 1.700(3) 3_656 ?
Mo1 O5 1.700(3) . ?
Mo2 O6 2.283(2) . ?
Mo2 O1 1.929(2) . ?
Mo2 O7 2.308(2) . ?
Mo2 O4 1.940(2) . ?
Mo2 O3 1.703(3) . ?
Mo2 O2 1.707(3) . ?
Mo4 O8 2.281(2) . ?
Mo4 O8 2.281(2) 3_656 ?
Mo4 O10 1.938(3) 3_656 ?
Mo4 O10 1.938(3) . ?
Mo4 O9 1.695(3) . ?
Mo4 O9 1.695(3) 3_656 ?
Mo3 O8 2.281(2) . ?
Mo3 O1 1.944(2) . ?
Mo3 O7 2.296(2) . ?
Mo3 O10 1.933(2) . ?
Mo3 O12 1.705(3) . ?
Mo3 O11 1.693(3) . ?
Zn1 O3W 2.050(3) . ?
Zn1 N2 2.180(3) . ?
Zn1 O2W 2.099(3) . ?
Zn1 N1 2.191(3) . ?
Zn1 O1W 2.061(3) . ?
Zn1 O4W 2.121(3) . ?
Cr1 O8 1.970(2) . ?
Cr1 O8 1.970(2) 3_656 ?
Cr1 O6 1.975(2) 3_656 ?
Cr1 O6 1.975(2) . ?
Cr1 O7 1.970(2) . ?
Cr1 O7 1.970(2) 3_656 ?
O3W H3WA 0.8510 . ?
O3W H3WB 0.8504 . ?
N2 C5 1.362(4) . ?
N2 C6 1.326(5) . ?
O2W H2WA 0.8501 . ?
O2W H2WB 0.8501 . ?
N1 C4 1.334(5) . ?
N1 C1 1.334(5) . ?
N5 N4 1.353(4) . ?
N5 C6 1.337(5) . ?
N5 H5 0.86(6) . ?
O1W H1WA 0.8506 . ?
O1W H1WB 0.8506 . ?
N6 N7 1.344(5) . ?
N6 C7 1.315(5) . ?
N4 C5 1.310(5) . ?
O4W H4WA 0.8511 . ?
O4W H4WB 0.8509 . ?
N7 C8 1.306(6) . ?
N7 H7 0.71(5) . ?
N3 C3 1.319(5) . ?
N3 C2 1.329(6) . ?
O14 H14A 0.8504 . ?
O14 H14B 0.8500 . ?
N8 C7 1.347(5) . ?
N8 C8 1.329(5) . ?
C4 C5 1.458(5) . ?
C4 C3 1.387(5) . ?
C7 C6 1.452(5) . ?
C3 H3 0.9300 . ?
O15 H15A 0.8501 . ?
O15 H15B 0.8499 . ?
C2 H2 0.9300 . ?
C2 C1 1.377(6) . ?
C1 H1 0.9300 . ?
C8 H8 0.9300 . ?
O13 H13A 0.8500 . ?
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
O6 Mo1 O6 70.33(11) . 3_656 ?
O4 Mo1 O6 83.71(9) 3_656 . ?
O4 Mo1 O6 71.35(9) 3_656 3_656 ?
O4 Mo1 O6 83.71(9) . 3_656 ?
O4 Mo1 O6 71.35(9) . . ?
O4 Mo1 O4 149.55(14) 3_656 . ?
O5 Mo1 O6 159.95(11) . 3_656 ?
O5 Mo1 O6 92.59(11) . . ?
O5 Mo1 O6 92.59(11) 3_656 3_656 ?
O5 Mo1 O6 159.95(11) 3_656 . ?
O5 Mo1 O4 97.09(12) . 3_656 ?
O5 Mo1 O4 97.09(12) 3_656 . ?
O5 Mo1 O4 101.12(12) . . ?
O5 Mo1 O4 101.12(12) 3_656 3_656 ?
O5 Mo1 O5 105.94(19) . 3_656 ?
O6 Mo2 O7 70.66(8) . . ?
O1 Mo2 O6 83.58(9) . . ?
O1 Mo2 O7 71.54(9) . . ?
O1 Mo2 O4 149.29(10) . . ?
O4 Mo2 O6 71.45(9) . . ?
O4 Mo2 O7 83.25(9) . . ?
O3 Mo2 O6 92.58(11) . . ?
O3 Mo2 O1 97.84(12) . . ?
O3 Mo2 O7 160.72(11) . . ?
O3 Mo2 O4 100.79(12) . . ?
O3 Mo2 O2 106.27(14) . . ?
O2 Mo2 O6 159.76(12) . . ?
O2 Mo2 O1 100.68(12) . . ?
O2 Mo2 O7 91.76(11) . . ?
O2 Mo2 O4 97.27(12) . . ?
O8 Mo4 O8 70.26(11) . 3_656 ?
O10 Mo4 O8 83.28(10) . 3_656 ?
O10 Mo4 O8 83.27(10) 3_656 . ?
O10 Mo4 O8 71.81(9) 3_656 3_656 ?
O10 Mo4 O8 71.82(9) . . ?
O10 Mo4 O10 149.58(14) 3_656 . ?
O9 Mo4 O8 92.62(12) . 3_656 ?
O9 Mo4 O8 159.88(12) . . ?
O9 Mo4 O8 92.62(12) 3_656 . ?
O9 Mo4 O8 159.87(12) 3_656 3_656 ?
O9 Mo4 O10 101.81(13) . 3_656 ?
O9 Mo4 O10 96.39(13) . . ?
O9 Mo4 O10 96.39(13) 3_656 3_656 ?
O9 Mo4 O10 101.80(13) 3_656 . ?
O9 Mo4 O9 106.0(2) . 3_656 ?
O8 Mo3 O7 70.70(8) . . ?
O1 Mo3 O8 82.96(9) . . ?
O1 Mo3 O7 71.56(9) . . ?
O10 Mo3 O8 71.90(9) . . ?
O10 Mo3 O1 149.38(10) . . ?
O10 Mo3 O7 83.58(9) . . ?
O12 Mo3 O8 92.47(12) . . ?
O12 Mo3 O1 96.45(13) . . ?
O12 Mo3 O7 160.07(13) . . ?
O12 Mo3 O10 101.70(13) . . ?
O11 Mo3 O8 160.16(13) . . ?
O11 Mo3 O1 101.12(13) . . ?
O11 Mo3 O7 91.99(13) . . ?
O11 Mo3 O10 97.23(13) . . ?
O11 Mo3 O12 106.20(16) . . ?
O3W Zn1 N2 99.32(12) . . ?
O3W Zn1 O2W 86.38(13) . . ?
O3W Zn1 N1 174.62(13) . . ?
O3W Zn1 O1W 94.83(13) . . ?
O3W Zn1 O4W 89.21(14) . . ?
N2 Zn1 N1 76.72(11) . . ?
O2W Zn1 N2 94.15(12) . . ?
O2W Zn1 N1 90.26(12) . . ?
O2W Zn1 O4W 175.57(14) . . ?
O1W Zn1 N2 164.78(12) . . ?
O1W Zn1 O2W 92.30(14) . . ?
O1W Zn1 N1 89.49(13) . . ?
O1W Zn1 O4W 87.74(16) . . ?
O4W Zn1 N2 86.89(13) . . ?
O4W Zn1 N1 94.16(13) . . ?
O8 Cr1 O8 83.55(13) 3_656 . ?
O8 Cr1 O6 96.27(9) . . ?
O8 Cr1 O6 179.65(10) 3_656 . ?
O8 Cr1 O6 179.65(10) . 3_656 ?
O8 Cr1 O6 96.27(9) 3_656 3_656 ?
O8 Cr1 O7 84.44(9) . . ?
O8 Cr1 O7 95.67(10) 3_656 . ?
O8 Cr1 O7 95.67(10) . 3_656 ?
O8 Cr1 O7 84.44(9) 3_656 3_656 ?
O6 Cr1 O6 83.91(13) 3_656 . ?
O7 Cr1 O6 95.28(9) . 3_656 ?
O7 Cr1 O6 84.61(9) 3_656 3_656 ?
O7 Cr1 O6 84.61(9) . . ?
O7 Cr1 O6 95.28(9) 3_656 . ?
O7 Cr1 O7 179.85(13) . 3_656 ?
Mo4 O8 Mo3 93.35(8) . . ?
Cr1 O8 Mo4 103.10(10) . . ?
Cr1 O8 Mo3 102.71(10) . . ?
Mo2 O6 Mo1 93.69(8) . . ?
Cr1 O6 Mo1 102.88(9) . . ?
Cr1 O6 Mo2 102.73(9) . . ?
Mo2 O1 Mo3 119.14(13) . . ?
Mo3 O7 Mo2 92.99(8) . . ?
Cr1 O7 Mo2 101.99(9) . . ?
Cr1 O7 Mo3 102.16(10) . . ?
Mo1 O4 Mo2 118.98(12) . . ?
Mo3 O10 Mo4 118.04(13) . . ?
Zn1 O3W H3WA 109.3 . . ?
Zn1 O3W H3WB 109.2 . . ?
H3WA O3W H3WB 104.4 . . ?
C5 N2 Zn1 111.8(2) . . ?
C6 N2 Zn1 144.7(2) . . ?
C6 N2 C5 103.2(3) . . ?
Zn1 O2W H2WA 109.3 . . ?
Zn1 O2W H2WB 109.4 . . ?
H2WA O2W H2WB 104.6 . . ?
C4 N1 Zn1 115.2(2) . . ?
C1 N1 Zn1 127.6(3) . . ?
C1 N1 C4 117.1(3) . . ?
N4 N5 H5 126(4) . . ?
C6 N5 N4 110.7(3) . . ?
C6 N5 H5 123(4) . . ?
Zn1 O1W H1WA 109.5 . . ?
Zn1 O1W H1WB 109.1 . . ?
H1WA O1W H1WB 104.5 . . ?
C7 N6 N7 102.1(3) . . ?
C5 N4 N5 102.3(3) . . ?
Zn1 O4W H4WA 109.4 . . ?
Zn1 O4W H4WB 109.0 . . ?
H4WA O4W H4WB 104.4 . . ?
N6 N7 H7 120(5) . . ?
C8 N7 N6 110.7(4) . . ?
C8 N7 H7 129(5) . . ?
C3 N3 C2 116.0(4) . . ?
H14A O14 H14B 104.5 . . ?
C8 N8 C7 102.2(3) . . ?
N1 C4 C5 115.2(3) . . ?
N1 C4 C3 121.1(4) . . ?
C3 C4 C5 123.7(3) . . ?
N6 C7 N8 114.7(3) . . ?
N6 C7 C6 123.2(3) . . ?
N8 C7 C6 122.1(3) . . ?
N2 C5 C4 120.3(3) . . ?
N4 C5 N2 114.7(3) . . ?
N4 C5 C4 125.0(3) . . ?
N2 C6 N5 109.1(3) . . ?
N2 C6 C7 128.1(3) . . ?
N5 C6 C7 122.9(3) . . ?
N3 C3 C4 122.2(4) . . ?
N3 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
H15A O15 H15B 104.5 . . ?
N3 C2 H2 118.5 . . ?
N3 C2 C1 123.0(4) . . ?
C1 C2 H2 118.5 . . ?
N1 C1 C2 120.5(4) . . ?
N1 C1 H1 119.7 . . ?
C2 C1 H1 119.7 . . ?
N7 C8 N8 110.3(4) . . ?
N7 C8 H8 124.9 . . ?
N8 C8 H8 124.9 . . ?
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 -174.8(2) . . . . ?
Zn1 N2 C5 C4 7.9(4) . . . . ?
Zn1 N2 C6 N5 171.6(3) . . . . ?
Zn1 N2 C6 C7 -8.3(7) . . . . ?
Zn1 N1 C4 C5 -5.6(4) . . . . ?
Zn1 N1 C4 C3 176.0(3) . . . . ?
Zn1 N1 C1 C2 -176.0(3) . . . . ?
N1 C4 C5 N2 -1.7(5) . . . . ?
N1 C4 C5 N4 -178.7(3) . . . . ?
N1 C4 C3 N3 0.2(6) . . . . ?
N5 N4 C5 N2 0.1(4) . . . . ?
N5 N4 C5 C4 177.2(3) . . . . ?
N6 N7 C8 N8 -0.5(5) . . . . ?
N6 C7 C6 N2 -13.8(6) . . . . ?
N6 C7 C6 N5 166.3(4) . . . . ?
N4 N5 C6 N2 -0.2(4) . . . . ?
N4 N5 C6 C7 179.7(3) . . . . ?
N7 N6 C7 N8 0.4(5) . . . . ?
N7 N6 C7 C6 -179.0(4) . . . . ?
N3 C2 C1 N1 0.4(7) . . . . ?
N8 C7 C6 N2 166.9(4) . . . . ?
N8 C7 C6 N5 -13.0(6) . . . . ?
C4 N1 C1 C2 1.3(6) . . . . ?
C7 N6 N7 C8 0.1(5) . . . . ?
C7 N8 C8 N7 0.6(5) . . . . ?
C5 N2 C6 N5 0.2(4) . . . . ?
C5 N2 C6 C7 -179.7(4) . . . . ?
C5 C4 C3 N3 -178.1(3) . . . . ?
C6 N2 C5 N4 -0.2(4) . . . . ?
C6 N2 C5 C4 -177.5(3) . . . . ?
C6 N5 N4 C5 0.1(4) . . . . ?
C3 N3 C2 C1 -1.8(6) . . . . ?
C3 C4 C5 N2 176.7(3) . . . . ?
C3 C4 C5 N4 -0.3(6) . . . . ?
C2 N3 C3 C4 1.5(6) . . . . ?
C1 N1 C4 C5 176.8(3) . . . . ?
C1 N1 C4 C3 -1.6(5) . . . . ?
C8 N8 C7 N6 -0.6(5) . . . . ?
C8 N8 C7 C6 178.8(4) . . . . ?

_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 0.305 0.750 214.8 80.6 ?
2 0.000 0.695 0.250 214.8 80.9 ?
3 0.500 0.195 0.250 214.8 80.7 ?
4 0.500 0.805 0.750 214.8 80.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_ls
_database_code_depnum_ccdc_archive 'CCDC 2267038'
loop_
_audit_author_name
_audit_author_address
'juju liang'
;Bohai university
China
;
_audit_update_record             
;
2023-06-02 deposited with the CCDC.	2024-01-17 downloaded from the CCDC.
;
_audit_creation_date             2023-05-08
_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 H30 Mo6 N14 O36 Te Zn5.6, 2(H2 O)'
_chemical_formula_sum            'C18 H34 Mo6 N14 O38 Te Zn5.56'
_chemical_formula_weight         2121.29
_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'
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'
Te Te -0.5308 1.6751 '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                   9.6974(3)
_cell_length_b                   11.2534(3)
_cell_length_c                   12.5370(3)
_cell_angle_alpha                85.0600(10)
_cell_angle_beta                 80.4670(10)
_cell_angle_gamma                66.9630(10)
_cell_volume                     1241.31(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   0.447
_shelx_estimated_absorpt_T_min   0.393
_exptl_absorpt_coefficient_mu    4.792
_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    2.838
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1015
_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  0.0482
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_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            43922
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.059
_diffrn_reflns_theta_min         2.306
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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                4309
_reflns_number_total             4899
_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         0.876
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         4899
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0223
_refine_ls_restrained_S_all      1.069
_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)+(0.0218P)²+2.7508P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0534
_refine_ls_wR_factor_ref         0.0560
_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. Restrained distances
 Zn1-H2WA \\sim Zn1-H2WB
 with sigma of 0.02
 Zn-H3WA \\sim Zn-H3WB
 with sigma of 0.02
 Zn3-H5WA \\sim Zn3-H5WB
 with sigma of 0.02
3. Others
 Fixed Sof: Zn(0.8)
4.a Free rotating group:
 O2W(H2WA,H2WB), O3W(H3WA,H3WB), O5W(H5WA,H5WB), O14(H14A,H14B)
4.b Rotating group:
 O4W(H4WA,H4WB), O1W(H1WA,H1WB)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C9(H9), C7(H7), C6(H6), C8(H8)
;
_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
Te1 Te 0.500000 0.500000 0.500000 0.01323(7) Uani 1 2 d S . P . .
Mo1 Mo 0.41645(3) 0.71969(3) 0.68229(2) 0.01670(7) Uani 1 1 d . . . . .
Mo3 Mo 0.80434(3) 0.23527(3) 0.50050(2) 0.01792(7) Uani 1 1 d . . . . .
Mo4 Mo 0.71540(3) 0.44898(3) 0.68965(2) 0.01777(7) Uani 1 1 d . . . . .
Zn3 Zn 1.22896(5) 0.41998(4) 0.93097(3) 0.02226(10) Uani 1 1 d D . . . .
Zn1 Zn 0.51298(4) 0.99735(4) 0.70714(3) 0.02081(9) Uani 1 1 d D . . . .
Zn Zn 0.81454(6) 0.72738(5) 0.60728(4) 0.02542(12) Uani 0.8 1 d D . P . .
O6 O 0.4504(2) 0.6830(2) 0.50157(17) 0.0166(5) Uani 1 1 d . . . . .
O7 O 0.4761(2) 0.5072(2) 0.65588(17) 0.0168(5) Uani 1 1 d . . . . .
O3 O 0.6382(3) 0.6361(2) 0.66619(18) 0.0205(5) Uani 1 1 d . . . . .
O8 O 0.7116(2) 0.4558(2) 0.50394(17) 0.0167(5) Uani 1 1 d . . . . .
O12 O 0.7388(3) 0.2791(2) 0.65238(18) 0.0211(5) Uani 1 1 d . . . . .
O2 O 0.4095(3) 0.8740(2) 0.65563(19) 0.0233(5) Uani 1 1 d . . . . .
O4 O 0.2242(3) 0.7382(2) 0.64984(18) 0.0216(5) Uani 1 1 d . . . . .
O11 O 0.9853(3) 0.2320(2) 0.4810(2) 0.0279(6) Uani 1 1 d . . . . .
O4W O 1.3479(3) 0.3667(2) 0.77981(19) 0.0270(5) Uani 1 1 d . . . . .
H4WA H 1.385764 0.422328 0.753606 0.040 Uiso 1 1 d R U . . .
H4WB H 1.287029 0.370612 0.735718 0.040 Uiso 1 1 d R U . . .
O10 O 0.9023(3) 0.4263(2) 0.6730(2) 0.0284(6) Uani 1 1 d . . . . .
O5 O 0.3776(3) 0.7046(2) 0.81936(19) 0.0275(5) Uani 1 1 d . . . . .
O1W O 0.4240(3) 1.1357(3) 0.5900(2) 0.0341(6) Uani 1 1 d . . . . .
H1WA H 0.317984 1.186890 0.606209 0.051 Uiso 1 1 d R U . . .
H1WB H 0.461235 1.203704 0.581803 0.051 Uiso 1 1 d R U . . .
O13 O 0.8187(3) 0.0796(2) 0.5201(2) 0.0304(6) Uani 1 1 d . . . . .
O2W O 0.5956(3) 1.1267(3) 0.7628(2) 0.0320(6) Uani 1 1 d G . . . .
H2WA H 0.585752 1.146568 0.828324 0.048 Uiso 1 1 d DG U . . .
H2WB H 0.654772 1.160684 0.728645 0.048 Uiso 1 1 d DG U . . .
O1 O 0.6873(3) 0.9012(3) 0.5972(2) 0.0341(6) Uani 1 1 d . . . . .
O9 O 0.6603(3) 0.4388(3) 0.82556(19) 0.0304(6) Uani 1 1 d . . . . .
O3W O 0.8444(4) 0.6311(4) 0.4774(3) 0.0505(9) Uani 1 1 d G . . . .
H3WA H 0.923805 0.608398 0.430717 0.076 Uiso 1 1 d DG U . . .
H3WB H 0.804717 0.577228 0.471307 0.076 Uiso 1 1 d DG U . . .
N4 N 1.0452(3) 0.5351(3) 0.8584(2) 0.0212(6) Uani 1 1 d . . . . .
O5W O 1.2898(4) 0.5583(3) 0.9719(2) 0.0396(7) Uani 1 1 d G . . . .
H5WA H 1.323351 0.555582 1.030995 0.059 Uiso 1 1 d DG U . . .
H5WB H 1.333271 0.598665 0.927703 0.059 Uiso 1 1 d DG U . . .
N1 N 0.3057(3) 1.0733(3) 0.8205(2) 0.0215(6) Uani 1 1 d . . . . .
N5 N 0.9059(3) 0.5997(3) 0.9168(2) 0.0219(6) Uani 1 1 d . . . . .
N3 N 0.9016(3) 0.6759(3) 0.7479(2) 0.0245(6) Uani 1 1 d . . . . .
N6 N 0.6233(3) 0.7418(3) 0.9938(2) 0.0240(6) Uani 1 1 d . . . . .
N2 N 0.5674(3) 0.8686(3) 0.8473(2) 0.0187(6) Uani 1 1 d . . . . .
N7 N 0.4794(3) 0.8308(3) 1.0195(2) 0.0237(6) Uani 1 1 d . . . . .
C2 C 0.8243(4) 0.6833(3) 0.8485(3) 0.0190(7) Uani 1 1 d . . . . .
C1 C 1.0375(4) 0.5833(4) 0.7590(3) 0.0249(8) Uani 1 1 d . . . . .
H1 H 1.117603 0.556228 0.702709 0.030 Uiso 1 1 calc R U . . .
C3 C 0.6709(4) 0.7666(3) 0.8914(2) 0.0186(7) Uani 1 1 d . . . . .
C5 C 0.3074(4) 1.0108(3) 0.9171(3) 0.0212(7) Uani 1 1 d . . . . .
C4 C 0.4504(4) 0.9032(3) 0.9301(3) 0.0200(7) Uani 1 1 d . . . . .
C9 C 0.1783(4) 1.1710(4) 0.8016(3) 0.0300(8) Uani 1 1 d . . . . .
H9 H 0.175585 1.213146 0.734394 0.036 Uiso 1 1 calc R U . . .
C7 C 0.0532(4) 1.1474(4) 0.9766(3) 0.0349(9) Uani 1 1 d . . . . .
H7 H -0.031986 1.172857 1.029154 0.042 Uiso 1 1 calc R U . . .
C6 C 0.1827(4) 1.0449(4) 0.9970(3) 0.0296(8) Uani 1 1 d . . . . .
H6 H 0.186284 0.999793 1.062914 0.035 Uiso 1 1 calc R U . . .
C8 C 0.0502(4) 1.2118(4) 0.8781(3) 0.0362(9) Uani 1 1 d . . . . .
H8 H -0.036283 1.281570 0.863328 0.043 Uiso 1 1 calc R U . . .
O14 O 0.9697(9) 0.9716(7) 0.7510(5) 0.140(3) Uani 1 1 d G . . . .
H14A H 0.948441 1.045773 0.720456 0.211 Uiso 1 1 d G U . . .
H14B H 1.046721 0.917097 0.714392 0.211 Uiso 1 1 d G 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
Te1 O6 1.924(2) 2_666 ?
Te1 O6 1.924(2) . ?
Te1 O7 1.934(2) 2_666 ?
Te1 O7 1.934(2) . ?
Te1 O8 1.921(2) . ?
Te1 O8 1.921(2) 2_666 ?
Mo1 O6 2.285(2) . ?
Mo1 O7 2.270(2) . ?
Mo1 O3 1.963(2) . ?
Mo1 O2 1.716(2) . ?
Mo1 O4 1.901(2) . ?
Mo1 O5 1.706(2) . ?
Mo3 O6 2.278(2) 2_666 ?
Mo3 O8 2.287(2) . ?
Mo3 O12 1.946(2) . ?
Mo3 O4 1.931(2) 2_666 ?
Mo3 O11 1.718(2) . ?
Mo3 O13 1.701(2) . ?
Mo4 O7 2.254(2) . ?
Mo4 O3 1.953(2) . ?
Mo4 O8 2.329(2) . ?
Mo4 O12 1.924(2) . ?
Mo4 O10 1.708(2) . ?
Mo4 O9 1.707(2) . ?
Zn3 O4W 2.052(2) . ?
Zn3 N4 2.052(3) . ?
Zn3 O5W 1.997(3) . ?
Zn3 N5 2.174(3) 2_767 ?
Zn3 N6 2.090(3) 2_767 ?
Zn1 O2 2.194(2) . ?
Zn1 O1W 2.073(3) . ?
Zn1 O2W 2.126(3) . ?
Zn1 O1 1.995(3) . ?
Zn1 N1 2.170(3) . ?
Zn1 N2 2.176(3) . ?
Zn O3 2.314(2) . ?
Zn O11 2.257(3) 2_766 ?
Zn O1 1.867(3) . ?
Zn O3W 1.952(3) . ?
Zn N3 2.023(3) . ?
O4W H4WA 0.8596 . ?
O4W H4WB 0.8598 . ?
O1W H1WA 0.9578 . ?
O1W H1WB 0.9575 . ?
O2W H2WA 0.8498 . ?
O2W H2WB 0.8494 . ?
O3W H3WA 0.8506 . ?
O3W H3WB 0.8499 . ?
N4 N5 1.373(4) . ?
N4 C1 1.317(4) . ?
O5W H5WA 0.8510 . ?
O5W H5WB 0.8492 . ?
N1 C5 1.346(4) . ?
N1 C9 1.335(5) . ?
N5 C2 1.322(4) . ?
N3 C2 1.347(4) . ?
N3 C1 1.343(4) . ?
N6 N7 1.366(4) . ?
N6 C3 1.334(4) . ?
N2 C3 1.344(4) . ?
N2 C4 1.359(4) . ?
N7 C4 1.329(4) . ?
C2 C3 1.453(5) . ?
C1 H1 0.9300 . ?
C5 C4 1.464(5) . ?
C5 C6 1.384(5) . ?
C9 H9 0.9300 . ?
C9 C8 1.381(6) . ?
C7 H7 0.9300 . ?
C7 C6 1.376(5) . ?
C7 C8 1.376(6) . ?
C6 H6 0.9300 . ?
C8 H8 0.9300 . ?
O14 H14A 0.8503 . ?
O14 H14B 0.8491 . ?

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
O6 Te1 O6 180.0 2_666 . ?
O6 Te1 O7 94.70(9) . 2_666 ?
O6 Te1 O7 85.30(9) 2_666 2_666 ?
O6 Te1 O7 94.70(9) 2_666 . ?
O6 Te1 O7 85.30(9) . . ?
O7 Te1 O7 180.0 . 2_666 ?
O8 Te1 O6 93.91(9) 2_666 2_666 ?
O8 Te1 O6 86.10(9) 2_666 . ?
O8 Te1 O6 86.09(9) . 2_666 ?
O8 Te1 O6 93.91(9) . . ?
O8 Te1 O7 85.83(9) 2_666 2_666 ?
O8 Te1 O7 94.17(9) 2_666 . ?
O8 Te1 O7 85.83(9) . . ?
O8 Te1 O7 94.17(9) . 2_666 ?
O8 Te1 O8 180.0 2_666 . ?
O7 Mo1 O6 70.04(8) . . ?
O3 Mo1 O6 84.13(9) . . ?
O3 Mo1 O7 73.48(9) . . ?
O2 Mo1 O6 90.99(10) . . ?
O2 Mo1 O7 158.80(10) . . ?
O2 Mo1 O3 95.89(11) . . ?
O2 Mo1 O4 100.72(11) . . ?
O4 Mo1 O6 73.96(9) . . ?
O4 Mo1 O7 83.49(9) . . ?
O4 Mo1 O3 152.56(10) . . ?
O5 Mo1 O6 161.76(10) . . ?
O5 Mo1 O7 93.41(10) . . ?
O5 Mo1 O3 98.82(11) . . ?
O5 Mo1 O2 106.51(12) . . ?
O5 Mo1 O4 97.21(11) . . ?
O6 Mo3 O8 70.18(8) 2_666 . ?
O12 Mo3 O6 81.67(9) . 2_666 ?
O12 Mo3 O8 74.24(9) . . ?
O4 Mo3 O6 73.59(9) 2_666 2_666 ?
O4 Mo3 O8 84.66(9) 2_666 . ?
O4 Mo3 O12 151.81(10) 2_666 . ?
O11 Mo3 O6 157.80(10) . 2_666 ?
O11 Mo3 O8 89.51(10) . . ?
O11 Mo3 O12 101.89(11) . . ?
O11 Mo3 O4 96.30(11) . 2_666 ?
O13 Mo3 O6 94.38(10) . 2_666 ?
O13 Mo3 O8 161.99(11) . . ?
O13 Mo3 O12 94.88(12) . . ?
O13 Mo3 O4 100.19(11) . 2_666 ?
O13 Mo3 O11 107.01(12) . . ?
O7 Mo4 O8 69.87(8) . . ?
O3 Mo4 O7 74.05(9) . . ?
O3 Mo4 O8 81.30(9) . . ?
O12 Mo4 O7 84.44(9) . . ?
O12 Mo4 O3 151.42(9) . . ?
O12 Mo4 O8 73.64(9) . . ?
O10 Mo4 O7 160.91(11) . . ?
O10 Mo4 O3 96.18(11) . . ?
O10 Mo4 O8 92.73(10) . . ?
O10 Mo4 O12 98.49(11) . . ?
O9 Mo4 O7 91.59(11) . . ?
O9 Mo4 O3 100.76(11) . . ?
O9 Mo4 O8 160.19(11) . . ?
O9 Mo4 O12 98.39(11) . . ?
O9 Mo4 O10 106.52(13) . . ?
O4W Zn3 N5 155.88(11) . 2_767 ?
O4W Zn3 N6 92.98(11) . 2_767 ?
N4 Zn3 O4W 88.41(11) . . ?
N4 Zn3 N5 94.32(11) . 2_767 ?
N4 Zn3 N6 159.66(12) . 2_767 ?
O5W Zn3 O4W 104.54(11) . . ?
O5W Zn3 N4 98.33(12) . . ?
O5W Zn3 N5 98.78(11) . 2_767 ?
O5W Zn3 N6 100.94(12) . 2_767 ?
N6 Zn3 N5 76.41(11) 2_767 2_767 ?
O1W Zn1 O2 90.82(10) . . ?
O1W Zn1 O2W 87.90(11) . . ?
O1W Zn1 N1 92.13(11) . . ?
O1W Zn1 N2 169.81(11) . . ?
O2W Zn1 O2 175.40(10) . . ?
O2W Zn1 N1 90.81(11) . . ?
O2W Zn1 N2 92.29(10) . . ?
O1 Zn1 O2 83.77(10) . . ?
O1 Zn1 O1W 89.82(11) . . ?
O1 Zn1 O2W 100.65(11) . . ?
O1 Zn1 N1 168.45(11) . . ?
O1 Zn1 N2 100.15(11) . . ?
N1 Zn1 O2 84.82(10) . . ?
N1 Zn1 N2 77.68(10) . . ?
N2 Zn1 O2 88.18(10) . . ?
O11 Zn O3 163.78(9) 2_766 . ?
O1 Zn O3 100.48(10) . . ?
O1 Zn O11 91.39(10) . 2_766 ?
O1 Zn O3W 113.66(15) . . ?
O1 Zn N3 114.17(13) . . ?
O3W Zn O3 82.42(10) . . ?
O3W Zn O11 82.69(11) . 2_766 ?
O3W Zn N3 132.12(15) . . ?
N3 Zn O3 91.05(10) . . ?
N3 Zn O11 94.15(11) . 2_766 ?
Te1 O6 Mo1 102.24(9) . . ?
Te1 O6 Mo3 101.97(9) . 2_666 ?
Mo3 O6 Mo1 91.43(8) 2_666 . ?
Te1 O7 Mo1 102.41(9) . . ?
Te1 O7 Mo4 103.23(9) . . ?
Mo4 O7 Mo1 93.30(8) . . ?
Mo1 O3 Zn 128.31(11) . . ?
Mo4 O3 Mo1 114.30(11) . . ?
Mo4 O3 Zn 117.07(11) . . ?
Te1 O8 Mo3 101.74(9) . . ?
Te1 O8 Mo4 100.98(9) . . ?
Mo3 O8 Mo4 90.96(8) . . ?
Mo4 O12 Mo3 116.50(11) . . ?
Mo1 O2 Zn1 137.28(13) . . ?
Mo1 O4 Mo3 116.90(11) . 2_666 ?
Mo3 O11 Zn 155.93(15) . 2_766 ?
Zn3 O4W H4WA 110.0 . . ?
Zn3 O4W H4WB 109.9 . . ?
H4WA O4W H4WB 104.0 . . ?
Zn1 O1W H1WA 115.1 . . ?
Zn1 O1W H1WB 114.1 . . ?
H1WA O1W H1WB 98.8 . . ?
Zn1 O2W H2WA 125.6 . . ?
Zn1 O2W H2WB 129.3 . . ?
H2WA O2W H2WB 104.6 . . ?
Zn O1 Zn1 125.94(14) . . ?
Zn O3W H3WA 125.0 . . ?
Zn O3W H3WB 125.2 . . ?
H3WA O3W H3WB 104.5 . . ?
N5 N4 Zn3 122.2(2) . . ?
C1 N4 Zn3 130.4(2) . . ?
C1 N4 N5 106.1(3) . . ?
Zn3 O5W H5WA 122.6 . . ?
Zn3 O5W H5WB 124.5 . . ?
H5WA O5W H5WB 104.6 . . ?
C5 N1 Zn1 115.3(2) . . ?
C9 N1 Zn1 126.3(2) . . ?
C9 N1 C5 118.3(3) . . ?
N4 N5 Zn3 139.5(2) . 2_767 ?
C2 N5 Zn3 112.8(2) . 2_767 ?
C2 N5 N4 106.1(3) . . ?
C2 N3 Zn 127.2(2) . . ?
C1 N3 Zn 125.0(2) . . ?
C1 N3 C2 102.9(3) . . ?
N7 N6 Zn3 136.6(2) . 2_767 ?
C3 N6 Zn3 116.3(2) . 2_767 ?
C3 N6 N7 107.0(3) . . ?
C3 N2 Zn1 147.2(2) . . ?
C3 N2 C4 101.5(3) . . ?
C4 N2 Zn1 111.3(2) . . ?
C4 N7 N6 104.7(3) . . ?
N5 C2 N3 112.2(3) . . ?
N5 C2 C3 117.1(3) . . ?
N3 C2 C3 130.7(3) . . ?
N4 C1 N3 112.7(3) . . ?
N4 C1 H1 123.7 . . ?
N3 C1 H1 123.7 . . ?
N6 C3 N2 112.8(3) . . ?
N6 C3 C2 115.8(3) . . ?
N2 C3 C2 131.4(3) . . ?
N1 C5 C4 114.7(3) . . ?
N1 C5 C6 122.4(3) . . ?
C6 C5 C4 122.9(3) . . ?
N2 C4 C5 120.9(3) . . ?
N7 C4 N2 114.0(3) . . ?
N7 C4 C5 125.1(3) . . ?
N1 C9 H9 118.8 . . ?
N1 C9 C8 122.5(4) . . ?
C8 C9 H9 118.8 . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.7(4) . . ?
C8 C7 H7 120.2 . . ?
C5 C6 H6 120.8 . . ?
C7 C6 C5 118.4(4) . . ?
C7 C6 H6 120.8 . . ?
C9 C8 H8 120.7 . . ?
C7 C8 C9 118.7(4) . . ?
C7 C8 H8 120.7 . . ?
H14A O14 H14B 109.5 . . ?

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
Zn3 N4 N5 Zn3 -29.0(5) . . . 2_767 ?
Zn3 N4 N5 C2 167.5(2) . . . . ?
Zn3 N4 C1 N3 -166.8(2) . . . . ?
Zn3 N5 C2 N3 -167.5(2) 2_767 . . . ?
Zn3 N5 C2 C3 12.7(4) 2_767 . . . ?
Zn3 N6 N7 C4 -175.5(3) 2_767 . . . ?
Zn3 N6 C3 N2 177.4(2) 2_767 . . . ?
Zn3 N6 C3 C2 -4.5(4) 2_767 . . . ?
Zn1 N1 C5 C4 1.1(4) . . . . ?
Zn1 N1 C5 C6 -178.1(3) . . . . ?
Zn1 N1 C9 C8 178.9(3) . . . . ?
Zn1 N2 C3 N6 176.9(3) . . . . ?
Zn1 N2 C3 C2 -0.8(7) . . . . ?
Zn1 N2 C4 N7 -177.6(2) . . . . ?
Zn1 N2 C4 C5 2.9(4) . . . . ?
Zn N3 C2 N5 155.0(2) . . . . ?
Zn N3 C2 C3 -25.2(5) . . . . ?
Zn N3 C1 N4 -156.0(2) . . . . ?
O6 Mo1 O2 Zn1 -131.70(19) . . . . ?
O6 Mo3 O11 Zn -39.3(5) 2_666 . . 2_766 ?
O7 Mo1 O2 Zn1 -105.8(3) . . . . ?
O3 Mo1 O2 Zn1 -47.5(2) . . . . ?
O3 Zn O1 Zn1 45.06(19) . . . . ?
O8 Mo3 O11 Zn -62.6(4) . . . 2_766 ?
O12 Mo3 O11 Zn -136.4(3) . . . 2_766 ?
O4 Mo1 O2 Zn1 154.45(18) . . . . ?
O4 Mo3 O11 Zn 21.9(4) 2_666 . . 2_766 ?
O11 Zn O1 Zn1 -146.05(18) 2_766 . . . ?
O5 Mo1 O2 Zn1 53.5(2) . . . . ?
O13 Mo3 O11 Zn 124.6(3) . . . 2_766 ?
O3W Zn O1 Zn1 131.32(17) . . . . ?
N4 N5 C2 N3 1.0(4) . . . . ?
N4 N5 C2 C3 -178.9(3) . . . . ?
N1 C5 C4 N2 -2.8(5) . . . . ?
N1 C5 C4 N7 177.7(3) . . . . ?
N1 C5 C6 C7 -0.6(6) . . . . ?
N1 C9 C8 C7 -1.6(6) . . . . ?
N5 N4 C1 N3 -0.1(4) . . . . ?
N5 C2 C3 N6 -5.9(5) . . . . ?
N5 C2 C3 N2 171.7(3) . . . . ?
N3 Zn O1 Zn1 -50.9(2) . . . . ?
N3 C2 C3 N6 174.3(3) . . . . ?
N3 C2 C3 N2 -8.0(6) . . . . ?
N6 N7 C4 N2 -0.9(4) . . . . ?
N6 N7 C4 C5 178.6(3) . . . . ?
N7 N6 C3 N2 0.8(4) . . . . ?
N7 N6 C3 C2 178.9(3) . . . . ?
C2 N3 C1 N4 0.7(4) . . . . ?
C1 N4 N5 Zn3 163.0(3) . . . 2_767 ?
C1 N4 N5 C2 -0.5(4) . . . . ?
C1 N3 C2 N5 -1.0(4) . . . . ?
C1 N3 C2 C3 178.8(4) . . . . ?
C3 N6 N7 C4 0.1(4) . . . . ?
C3 N2 C4 N7 1.3(4) . . . . ?
C3 N2 C4 C5 -178.2(3) . . . . ?
C5 N1 C9 C8 1.6(5) . . . . ?
C4 N2 C3 N6 -1.3(4) . . . . ?
C4 N2 C3 C2 -179.0(3) . . . . ?
C4 C5 C6 C7 -179.7(3) . . . . ?
C9 N1 C5 C4 178.7(3) . . . . ?
C9 N1 C5 C6 -0.5(5) . . . . ?
C6 C5 C4 N2 176.4(3) . . . . ?
C6 C5 C4 N7 -3.1(6) . . . . ?
C6 C7 C8 C9 0.4(6) . . . . ?
C8 C7 C6 C5 0.6(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_3
_database_code_depnum_ccdc_archive 'CCDC 2222716'
loop_
_audit_author_name
_audit_author_address
'juju liang'
;Bohai university
China
;
_audit_update_record             
;
2022-11-28 deposited with the CCDC.	2024-01-17 downloaded from the CCDC.
;
_audit_creation_date             2022-11-11
_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 H30 Cr Mo6 N14 O30 Zn2, 8(H2 O)'
_chemical_formula_sum            'C18 H46 Cr Mo6 N14 O38 Zn2'
_chemical_formula_weight         1825.07
_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'
Cr Cr 0.3209 0.6236 '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                   10.8994(3)
_cell_length_b                   11.1130(3)
_cell_length_c                   12.3426(3)
_cell_angle_alpha                106.3250(10)
_cell_angle_beta                 108.7950(10)
_cell_angle_gamma                105.3600(10)
_cell_volume                     1249.95(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9842
_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    2.724
_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    2.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_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  0.0547
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_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            51494
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.097
_diffrn_reflns_theta_min         2.075
_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 0.998
_diffrn_measured_fraction_theta_max 0.996
_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                4389
_reflns_number_total             4961
_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         0.463
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         4961
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0236
_refine_ls_restrained_S_all      1.043
_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)+(0.0313P)²+1.8876P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0644
_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) groups, All O(H,H) groups
2. Restrained distances
 H8-H14B
 2.4 with sigma of 0.02
3.a Free rotating group:
 O14(H14A,H14B), O13(H13A,H13B), O16(H16A,H16B), O15(H15A,H15B)
3.b Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB)
3.c Ternary CH refined with riding coordinates:
 O11(H11), O12(H12), O8(H8)
3.d Aromatic/amide H refined with riding coordinates:
 C9(H9), C1(H1), C4(H4), 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 0.72638(3) 0.20753(2) 0.36482(2) 0.02002(7) Uani 1 1 d . . . . .
Mo2 Mo 0.79095(3) 0.43110(2) 0.64074(2) 0.02106(7) Uani 1 1 d . . . . .
Mo3 Mo 1.07040(3) 0.72170(2) 0.77914(2) 0.02195(8) Uani 1 1 d . . . . .
Zn1 Zn 0.40913(4) 0.20416(4) 0.13471(3) 0.02798(10) Uani 1 1 d . . . . .
Cr1 Cr 1.000000 0.500000 0.500000 0.01472(13) Uani 1 2 d S . P . .
O11 O 1.1601(2) 0.60798(18) 0.66474(18) 0.0189(4) Uani 1 1 d . . . . .
H11 H 1.216058 0.561780 0.701489 0.028 Uiso 1 1 calc R U . . .
O4 O 0.6721(2) 0.3345(2) 0.46305(19) 0.0239(4) Uani 1 1 d . . . . .
O3 O 0.8584(2) 0.16896(19) 0.30451(19) 0.0237(4) Uani 1 1 d . . . . .
O12 O 0.9168(2) 0.35109(19) 0.54398(18) 0.0189(4) Uani 1 1 d . . . . .
H12 H 0.979306 0.312761 0.585540 0.028 Uiso 1 1 calc R U . . .
O8 O 0.8990(2) 0.59004(19) 0.57903(18) 0.0196(4) Uani 1 1 d . . . . .
H8 H 0.843162 0.631914 0.535068 0.029 Uiso 1 1 calc DR U . . .
O7 O 0.9732(2) 0.5487(2) 0.77458(19) 0.0258(4) Uani 1 1 d . . . . .
O1 O 0.5794(2) 0.1560(2) 0.2277(2) 0.0281(5) Uani 1 1 d . . . . .
O2 O 0.6983(2) 0.0815(2) 0.4176(2) 0.0318(5) Uani 1 1 d . . . . .
O1W O 0.4035(2) 0.2772(2) 0.3117(2) 0.0315(5) Uani 1 1 d . . . . .
H1WA H 0.485870 0.307312 0.369793 0.047 Uiso 1 1 d R U . . .
H1WB H 0.381899 0.346410 0.320352 0.047 Uiso 1 1 d R U . . .
O10 O 1.2183(3) 0.7822(2) 0.9167(2) 0.0364(5) Uani 1 1 d . . . . .
O9 O 0.9717(3) 0.8097(2) 0.8114(2) 0.0354(5) Uani 1 1 d . . . . .
O5 O 0.7582(3) 0.3006(2) 0.6888(2) 0.0352(5) Uani 1 1 d . . . . .
O6 O 0.6882(3) 0.5148(2) 0.6735(2) 0.0355(5) Uani 1 1 d . . . . .
O2W O 0.2647(3) 0.0220(2) 0.1076(2) 0.0430(6) Uani 1 1 d . . . . .
H2WA H 0.293961 0.004600 0.171810 0.064 Uiso 1 1 d R U . . .
H2WB H 0.262105 -0.042927 0.049059 0.064 Uiso 1 1 d R U . . .
N1 N 0.2519(3) 0.2691(3) 0.0448(2) 0.0275(6) Uani 1 1 d . . . . .
N3 N 0.6689(3) 0.4984(3) 0.2282(3) 0.0281(6) Uani 1 1 d . . . . .
N2 N 0.5316(3) 0.4052(3) 0.1661(3) 0.0281(6) Uani 1 1 d . . . . .
N4 N 0.9201(3) 0.7630(3) 0.3442(2) 0.0269(6) Uani 1 1 d . . . . .
N7 N 0.5303(3) 0.6010(3) 0.1578(3) 0.0300(6) Uani 1 1 d . . . . .
N6 N 0.7697(3) 0.8478(3) 0.2522(3) 0.0317(6) Uani 1 1 d . . . . .
N5 N 0.9035(3) 0.9429(3) 0.3152(3) 0.0310(6) Uani 1 1 d . . . . .
O14 O 0.7985(3) 0.7871(3) 0.5595(3) 0.0549(8) Uani 1 1 d G . . . .
H14A H 0.804474 0.818857 0.633044 0.082 Uiso 1 1 d G U . . .
H14B H 0.715147 0.772905 0.512172 0.082 Uiso 1 1 d DG U . . .
C7 C 0.6639(3) 0.6135(3) 0.2212(3) 0.0259(6) Uani 1 1 d . . . . .
C6 C 0.4527(3) 0.4700(3) 0.1261(3) 0.0261(6) Uani 1 1 d . . . . .
C8 C 0.7853(3) 0.7416(3) 0.2730(3) 0.0249(6) Uani 1 1 d . . . . .
O3W O 0.4113(4) 0.0969(4) -0.0352(3) 0.0684(9) Uani 1 1 d . . . . .
H3WA H 0.481869 0.144913 -0.041672 0.103 Uiso 1 1 d R U . . .
H3WB H 0.339969 0.088559 -0.096448 0.103 Uiso 1 1 d R U . . .
C5 C 0.2997(3) 0.3989(3) 0.0564(3) 0.0267(6) Uani 1 1 d . . . . .
C9 C 0.9904(3) 0.8918(3) 0.3687(3) 0.0290(7) Uani 1 1 d . . . . .
H9 H 1.086913 0.939457 0.416607 0.035 Uiso 1 1 calc R U . . .
C1 C 0.1135(4) 0.1940(4) -0.0204(3) 0.0362(8) Uani 1 1 d . . . . .
H1 H 0.078865 0.104449 -0.028257 0.043 Uiso 1 1 calc R U . . .
O13 O 0.5648(3) -0.1652(4) 0.4336(4) 0.0755(11) Uani 1 1 d G . . . .
H13A H 0.596345 -0.108744 0.405226 0.113 Uiso 1 1 d G U . . .
H13B H 0.479189 -0.210971 0.381229 0.113 Uiso 1 1 d G U . . .
C4 C 0.2120(4) 0.4572(4) 0.0039(3) 0.0370(8) Uani 1 1 d . . . . .
H4 H 0.247861 0.547529 0.014165 0.044 Uiso 1 1 calc R U . . .
O16 O 0.3307(5) -0.0347(4) 0.3140(3) 0.0810(12) Uani 1 1 d G . . . .
H16A H 0.296659 -0.110798 0.317831 0.122 Uiso 1 1 d G U . . .
H16B H 0.388378 0.018911 0.388958 0.122 Uiso 1 1 d G U . . .
C2 C 0.0207(4) 0.2453(4) -0.0762(3) 0.0418(9) Uani 1 1 d . . . . .
H2 H -0.074689 0.190311 -0.121976 0.050 Uiso 1 1 calc R U . . .
C3 C 0.0696(4) 0.3774(4) -0.0641(3) 0.0409(9) Uani 1 1 d . . . . .
H3 H 0.007776 0.413113 -0.101176 0.049 Uiso 1 1 calc R U . . .
O15 O 0.4245(6) 0.7993(5) 0.1395(5) 0.1096(16) Uani 1 1 d G . . . .
H15A H 0.452410 0.743082 0.164057 0.164 Uiso 1 1 d G U . . .
H15B H 0.440385 0.862884 0.206166 0.164 Uiso 1 1 d G U . . .
H5 H 0.921(5) 1.021(5) 0.323(4) 0.055(13) 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 O11 2.2881(19) 2_766 ?
Mo1 O4 1.937(2) . ?
Mo1 O3 1.910(2) . ?
Mo1 O12 2.2467(19) . ?
Mo1 O1 1.726(2) . ?
Mo1 O2 1.702(2) . ?
Mo2 O4 1.936(2) . ?
Mo2 O12 2.2808(19) . ?
Mo2 O8 2.3062(19) . ?
Mo2 O7 1.918(2) . ?
Mo2 O5 1.711(2) . ?
Mo2 O6 1.707(2) . ?
Mo3 O11 2.2553(19) . ?
Mo3 O3 1.966(2) 2_766 ?
Mo3 O8 2.297(2) . ?
Mo3 O7 1.909(2) . ?
Mo3 O10 1.718(2) . ?
Mo3 O9 1.699(2) . ?
Zn1 O1 2.133(2) . ?
Zn1 O1W 2.134(2) . ?
Zn1 O2W 2.069(2) . ?
Zn1 N1 2.138(3) . ?
Zn1 N2 2.127(3) . ?
Zn1 O3W 2.113(3) . ?
Cr1 O11 1.9625(19) 2_766 ?
Cr1 O11 1.9625(19) . ?
Cr1 O12 1.9705(18) . ?
Cr1 O12 1.9706(18) 2_766 ?
Cr1 O8 1.9727(19) . ?
Cr1 O8 1.9728(19) 2_766 ?
O11 H11 0.9800 . ?
O12 H12 0.9800 . ?
O8 H8 0.9800 . ?
O1W H1WA 0.8503 . ?
O1W H1WB 0.8513 . ?
O2W H2WA 0.8501 . ?
O2W H2WB 0.8521 . ?
N1 C5 1.345(4) . ?
N1 C1 1.340(4) . ?
N3 N2 1.376(4) . ?
N3 C7 1.320(4) . ?
N2 C6 1.325(4) . ?
N4 C8 1.361(4) . ?
N4 C9 1.324(4) . ?
N7 C7 1.361(4) . ?
N7 C6 1.343(4) . ?
N6 N5 1.356(4) . ?
N6 C8 1.317(4) . ?
N5 C9 1.322(4) . ?
N5 H5 0.81(5) . ?
O14 H14A 0.8499 . ?
O14 H14B 0.8500 . ?
C7 C8 1.460(4) . ?
C6 C5 1.464(4) . ?
O3W H3WA 0.8538 . ?
O3W H3WB 0.8532 . ?
C5 C4 1.385(5) . ?
C9 H9 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.378(5) . ?
O13 H13A 0.8498 . ?
O13 H13B 0.8499 . ?
C4 H4 0.9300 . ?
C4 C3 1.383(5) . ?
O16 H16A 0.8502 . ?
O16 H16B 0.8503 . ?
C2 H2 0.9300 . ?
C2 C3 1.369(6) . ?
C3 H3 0.9300 . ?
O15 H15A 0.8498 . ?
O15 H15B 0.8502 . ?

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
O4 Mo1 O11 83.92(8) . 2_766 ?
O4 Mo1 O12 71.67(8) . . ?
O3 Mo1 O11 71.54(7) . 2_766 ?
O3 Mo1 O4 150.71(8) . . ?
O3 Mo1 O12 85.23(8) . . ?
O12 Mo1 O11 71.47(7) . 2_766 ?
O1 Mo1 O11 91.15(9) . 2_766 ?
O1 Mo1 O4 94.03(9) . . ?
O1 Mo1 O3 102.01(10) . . ?
O1 Mo1 O12 158.20(8) . . ?
O2 Mo1 O11 160.86(9) . 2_766 ?
O2 Mo1 O4 101.34(10) . . ?
O2 Mo1 O3 97.35(10) . . ?
O2 Mo1 O12 92.54(9) . . ?
O2 Mo1 O1 106.67(11) . . ?
O4 Mo2 O12 70.92(8) . . ?
O4 Mo2 O8 82.76(8) . . ?
O12 Mo2 O8 70.20(7) . . ?
O7 Mo2 O4 149.16(9) . . ?
O7 Mo2 O12 83.86(8) . . ?
O7 Mo2 O8 71.92(8) . . ?
O5 Mo2 O4 100.43(10) . . ?
O5 Mo2 O12 93.00(10) . . ?
O5 Mo2 O8 161.03(10) . . ?
O5 Mo2 O7 98.28(10) . . ?
O6 Mo2 O4 96.28(10) . . ?
O6 Mo2 O12 159.35(10) . . ?
O6 Mo2 O8 92.62(10) . . ?
O6 Mo2 O7 102.07(11) . . ?
O6 Mo2 O5 105.50(12) . . ?
O11 Mo3 O8 70.45(7) . . ?
O3 Mo3 O11 71.34(7) 2_766 . ?
O3 Mo3 O8 81.86(8) 2_766 . ?
O7 Mo3 O11 85.08(8) . . ?
O7 Mo3 O3 149.71(9) . 2_766 ?
O7 Mo3 O8 72.28(8) . . ?
O10 Mo3 O11 93.52(10) . . ?
O10 Mo3 O3 100.50(10) . 2_766 ?
O10 Mo3 O8 162.30(9) . . ?
O10 Mo3 O7 99.65(10) . . ?
O9 Mo3 O11 157.82(10) . . ?
O9 Mo3 O3 93.82(10) . 2_766 ?
O9 Mo3 O8 91.63(10) . . ?
O9 Mo3 O7 102.25(10) . . ?
O9 Mo3 O10 105.62(12) . . ?
O1 Zn1 O1W 85.79(9) . . ?
O1 Zn1 N1 174.98(9) . . ?
O1W Zn1 N1 94.52(9) . . ?
O2W Zn1 O1 90.84(10) . . ?
O2W Zn1 O1W 84.16(10) . . ?
O2W Zn1 N1 94.18(10) . . ?
O2W Zn1 N2 170.18(10) . . ?
O2W Zn1 O3W 87.02(13) . . ?
N2 Zn1 O1 97.23(9) . . ?
N2 Zn1 O1W 90.83(10) . . ?
N2 Zn1 N1 77.76(10) . . ?
O3W Zn1 O1 87.72(11) . . ?
O3W Zn1 O1W 168.96(12) . . ?
O3W Zn1 N1 92.73(12) . . ?
O3W Zn1 N2 98.85(13) . . ?
O11 Cr1 O11 180.0 . 2_766 ?
O11 Cr1 O12 84.66(8) 2_766 . ?
O11 Cr1 O12 84.66(8) . 2_766 ?
O11 Cr1 O12 95.34(8) . . ?
O11 Cr1 O12 95.34(8) 2_766 2_766 ?
O11 Cr1 O8 83.73(8) . . ?
O11 Cr1 O8 83.73(8) 2_766 2_766 ?
O11 Cr1 O8 96.27(8) . 2_766 ?
O11 Cr1 O8 96.27(8) 2_766 . ?
O12 Cr1 O12 180.0 . 2_766 ?
O12 Cr1 O8 83.96(8) 2_766 2_766 ?
O12 Cr1 O8 96.04(8) . 2_766 ?
O12 Cr1 O8 83.96(8) . . ?
O12 Cr1 O8 96.04(8) 2_766 . ?
O8 Cr1 O8 180.0 . 2_766 ?
Mo1 O11 H11 117.9 2_766 . ?
Mo3 O11 Mo1 94.21(7) . 2_766 ?
Mo3 O11 H11 117.9 . . ?
Cr1 O11 Mo1 101.33(8) . 2_766 ?
Cr1 O11 Mo3 103.82(8) . . ?
Cr1 O11 H11 117.9 . . ?
Mo2 O4 Mo1 118.11(10) . . ?
Mo1 O3 Mo3 118.36(10) . 2_766 ?
Mo1 O12 Mo2 94.42(7) . . ?
Mo1 O12 H12 117.6 . . ?
Mo2 O12 H12 117.6 . . ?
Cr1 O12 Mo1 102.53(8) . . ?
Cr1 O12 Mo2 103.41(8) . . ?
Cr1 O12 H12 117.6 . . ?
Mo2 O8 H8 118.7 . . ?
Mo3 O8 Mo2 91.96(7) . . ?
Mo3 O8 H8 118.7 . . ?
Cr1 O8 Mo2 102.43(8) . . ?
Cr1 O8 Mo3 101.98(8) . . ?
Cr1 O8 H8 118.7 . . ?
Mo3 O7 Mo2 119.79(11) . . ?
Mo1 O1 Zn1 145.09(12) . . ?
Zn1 O1W H1WA 109.6 . . ?
Zn1 O1W H1WB 109.5 . . ?
H1WA O1W H1WB 104.5 . . ?
Zn1 O2W H2WA 109.4 . . ?
Zn1 O2W H2WB 109.3 . . ?
H2WA O2W H2WB 104.4 . . ?
C5 N1 Zn1 115.4(2) . . ?
C1 N1 Zn1 126.5(2) . . ?
C1 N1 C5 118.1(3) . . ?
C7 N3 N2 105.7(2) . . ?
N3 N2 Zn1 140.15(19) . . ?
C6 N2 Zn1 112.4(2) . . ?
C6 N2 N3 106.9(2) . . ?
C9 N4 C8 102.6(3) . . ?
C6 N7 C7 103.1(3) . . ?
C8 N6 N5 102.1(3) . . ?
N6 N5 H5 121(3) . . ?
C9 N5 N6 110.5(3) . . ?
C9 N5 H5 128(3) . . ?
H14A O14 H14B 104.5 . . ?
N3 C7 N7 112.4(3) . . ?
N3 C7 C8 125.5(3) . . ?
N7 C7 C8 122.1(3) . . ?
N2 C6 N7 112.0(3) . . ?
N2 C6 C5 120.7(3) . . ?
N7 C6 C5 127.3(3) . . ?
N4 C8 C7 124.8(3) . . ?
N6 C8 N4 114.7(3) . . ?
N6 C8 C7 120.5(3) . . ?
Zn1 O3W H3WA 109.3 . . ?
Zn1 O3W H3WB 109.6 . . ?
H3WA O3W H3WB 104.3 . . ?
N1 C5 C6 113.4(3) . . ?
N1 C5 C4 122.8(3) . . ?
C4 C5 C6 123.8(3) . . ?
N4 C9 H9 124.9 . . ?
N5 C9 N4 110.2(3) . . ?
N5 C9 H9 124.9 . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.0(3) . . ?
C2 C1 H1 119.0 . . ?
H13A O13 H13B 104.5 . . ?
C5 C4 H4 120.9 . . ?
C3 C4 C5 118.1(3) . . ?
C3 C4 H4 120.9 . . ?
H16A O16 H16B 104.5 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 H2 120.1 . . ?
C4 C3 H3 120.4 . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 H3 120.4 . . ?
H15A O15 H15B 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 N1 C5 C6 1.8(3) . . . . ?
Zn1 N1 C5 C4 180.0(3) . . . . ?
Zn1 N1 C1 C2 -179.2(3) . . . . ?
Zn1 N2 C6 N7 173.6(2) . . . . ?
Zn1 N2 C6 C5 -6.3(4) . . . . ?
O11 Mo1 O1 Zn1 -67.1(2) 2_766 . . . ?
O4 Mo1 O1 Zn1 16.9(2) . . . . ?
O3 Mo1 O1 Zn1 -138.4(2) . . . . ?
O12 Mo1 O1 Zn1 -30.8(4) . . . . ?
O2 Mo1 O1 Zn1 120.0(2) . . . . ?
N1 C5 C4 C3 -0.6(5) . . . . ?
N1 C1 C2 C3 -0.9(6) . . . . ?
N3 N2 C6 N7 0.3(4) . . . . ?
N3 N2 C6 C5 -179.6(3) . . . . ?
N3 C7 C8 N4 -5.2(5) . . . . ?
N3 C7 C8 N6 174.6(3) . . . . ?
N2 N3 C7 N7 0.1(4) . . . . ?
N2 N3 C7 C8 -179.3(3) . . . . ?
N2 C6 C5 N1 3.2(4) . . . . ?
N2 C6 C5 C4 -175.0(3) . . . . ?
N7 C7 C8 N4 175.5(3) . . . . ?
N7 C7 C8 N6 -4.8(5) . . . . ?
N7 C6 C5 N1 -176.7(3) . . . . ?
N7 C6 C5 C4 5.1(5) . . . . ?
N6 N5 C9 N4 0.1(4) . . . . ?
N5 N6 C8 N4 -0.5(4) . . . . ?
N5 N6 C8 C7 179.7(3) . . . . ?
C7 N3 N2 Zn1 -170.5(3) . . . . ?
C7 N3 N2 C6 -0.3(3) . . . . ?
C7 N7 C6 N2 -0.2(4) . . . . ?
C7 N7 C6 C5 179.7(3) . . . . ?
C6 N7 C7 N3 0.0(4) . . . . ?
C6 N7 C7 C8 179.5(3) . . . . ?
C6 C5 C4 C3 177.4(3) . . . . ?
C8 N4 C9 N5 -0.4(4) . . . . ?
C8 N6 N5 C9 0.2(4) . . . . ?
C5 N1 C1 C2 0.8(5) . . . . ?
C5 C4 C3 C2 0.5(5) . . . . ?
C9 N4 C8 N6 0.6(4) . . . . ?
C9 N4 C8 C7 -179.7(3) . . . . ?
C1 N1 C5 C6 -178.2(3) . . . . ?
C1 N1 C5 C4 0.0(5) . . . . ?
C1 C2 C3 C4 0.2(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
