# Electronic Supplementary Material (ESI) for Sustainable Energy & Fuels.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_ZnCo
_database_code_depnum_ccdc_archive 'CCDC 2075689'
loop_
_audit_author_name
_audit_author_address
'Yan Xu'
;Nanjing Tech University
China
;
_audit_update_record             
;
2021-04-06 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;
_audit_creation_date             2020-11-24
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H18 Co2 Mo N6 O10 Zn2'
_chemical_formula_sum            'C18 H25 Co2 Mo N7 O11 Zn2'
_chemical_formula_weight         859.99
_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'
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'
N N 0.0061 0.0033 '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'
Co Co 0.3494 0.9721 '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      cubic
_space_group_IT_number           229
_space_group_name_H-M_alt        'I m -3 m'
_space_group_name_Hall           '-I 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z+1/2, x+1/2, y+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z+1/2, x+1/2'
'-y+1/2, z+1/2, x+1/2'
'y+1/2, z+1/2, -x+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'z+1/2, y+1/2, x+1/2'

_cell_length_a                   23.538(3)
_cell_length_b                   23.538(3)
_cell_length_c                   23.538(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13041(4)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.015
_cell_measurement_theta_min      2.446
_shelx_estimated_absorpt_T_max   0.797
_shelx_estimated_absorpt_T_min   0.782
_exptl_absorpt_coefficient_mu    2.159
_exptl_absorpt_correction_T_max  0.796
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5112
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            45851
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.007
_diffrn_reflns_theta_max         25.007
_diffrn_reflns_theta_min         1.223
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                968
_reflns_number_total             1119
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.724
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         1119
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0703
_refine_ls_restrained_S_all      1.162
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1722P)²+24.1105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2211
_refine_ls_wR_factor_ref         0.2290
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{O2, N1}
{O3, N2}
{Zn1, Co1}
3. Restrained distances
 N1-C1A = N1-C2A = N2-C4A = N2-C5A
 1.32 with sigma of 0.015
 C1A-C1A_$1 = C4A-C4A_$2
 1.36 with sigma of 0.01
 C5A-C6A = C3A-C2A
 1.5 with sigma of 0.02
 C4A-C5A = C1A-C2A
 2.2 with sigma of 0.02
 C1-H1 = C2-H2
 0.9 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
N1 \\sim C1 \\sim C1A \\sim C2A \\sim C3A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
N2 \\sim C2 \\sim C4A \\sim C5A \\sim C5A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Uanis(O2) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.01
Uanis(O2) = Uanis(N1)
Uanis(O3) = Uanis(N2)
Uanis(Zn1) = Uanis(Co1)
5. Others
 Fixed Sof: Zn1(0.25) Co1(0.25) C1(0.25) H1(0.25) O2(0.5) N1(0.5) C1A(0.5)
 H1A(0.5) C3A(0.25) H3AA(0.25) H3AB(0.25) H3AC(0.25) C2A(0.25) O3(0.25)
 C2(0.125) H2(0.125) N2(0.25) C4A(0.25) H4A(0.25) C5A(0.125) C6A(0.125)
 H6AA(0.125) H6AB(0.125) H6AC(0.125)
6.a Riding coordinates:
 C1(H1), C1A(H1A), C3A(H3AA,H3AB,H3AC), C4A(H4A), C6A(H6AA,H6AB,H6AC)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_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 1.000000 0.750000 0.500000 0.0453(5) Uani 1 8 d S T P . .
Zn1 Zn 0.86174(4) 0.68027(4) 0.500000 0.0422(5) Uani 0.5 2 d S T P . 1
Co1 Co 0.86174(4) 0.68027(4) 0.500000 0.0422(5) Uani 0.5 2 d S T P . 2
O1 O 0.9406(3) 0.7065(4) 0.500000 0.095(3) Uani 1 2 d S T P . .
C1 C 0.8444(14) 0.5932(9) 0.4068(9) 0.085(4) Uani 0.5 2 d DS TU P . 1
H1 H 0.819191 0.572830 0.427170 0.102 Uiso 0.5 2 d DR U P . 1
O2 O 0.8523(4) 0.6367(3) 0.4282(3) 0.096(2) Uani 0.5 1 d . U P A 1
N1 N 0.8523(4) 0.6367(3) 0.4282(3) 0.096(2) Uani 0.5 1 d D U P . 2
C1A C 0.8013(7) 0.6411(6) 0.3999(6) 0.089(4) Uani 0.5 1 d D U P . 2
H1A H 0.769877 0.665099 0.410026 0.107 Uiso 0.5 1 d R U P . 2
C3A C 0.9299(9) 0.5664(8) 0.4336(8) 0.082(6) Uani 0.5 2 d DS TU P . 2
H3AA H 0.939213 0.531543 0.412620 0.123 Uiso 0.25 1 d R U P . 2
H3AB H 0.959103 0.594013 0.424750 0.123 Uiso 0.25 1 d R U P . 2
H3AC H 0.926873 0.559553 0.471860 0.123 Uiso 0.25 1 d R U P . 2
C2A C 0.8753(9) 0.5891(8) 0.4109(8) 0.081(4) Uani 0.5 2 d DS TU P . 2
O3 O 0.8169(4) 0.7527(4) 0.500000 0.091(3) Uani 0.5 2 d S T P B 1
C2 C 0.7750(10) 0.7750(10) 0.500000 0.074(4) Uani 0.5 4 d DS TU P B 1
H2 H 0.7480(10) 0.7480(10) 0.500000 0.089 Uiso 0.5 4 d DS U P C 1
N2 N 0.8169(4) 0.7527(4) 0.500000 0.091(3) Uani 0.5 2 d DS TU P . 2
C4A C 0.8341(6) 0.7931(7) 0.4591(11) 0.069(4) Uani 0.25 1 d D U P . 2
H4A H 0.866374 0.790108 0.434230 0.082 Uiso 0.25 1 d R U P . 2
C5A C 0.7608(6) 0.7608(6) 0.500000 0.085(5) Uani 0.5 4 d DS TU P . 2
C6A C 0.7380(11) 0.7380(11) 0.5552(13) 0.077(13) Uani 0.25 2 d DS T P . 2
H6AA H 0.697324 0.741310 0.557074 0.115 Uiso 0.125 1 d R U P . 2
H6AB H 0.748764 0.699020 0.560354 0.115 Uiso 0.125 1 d R U P . 2
H6AC H 0.754814 0.754810 0.584634 0.115 Uiso 0.25 2 d R U P . 2


_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 O1 1.732(8) 95_566 ?
Mo1 O1 1.732(8) 3_756 ?
Mo1 O1 1.732(8) . ?
Mo1 O1 1.732(8) 93_664 ?
Zn1 O1 1.957(8) . ?
Zn1 O2 1.988(6) . ?
Zn1 O2 1.988(6) 50_556 ?
Zn1 O3 2.006(8) . ?
Co1 O1 1.957(8) . ?
Co1 N1 1.988(6) . ?
Co1 N2 2.006(8) . ?
C1 H1 0.9018 . ?
C1 O2 1.157(14) . ?
C1 O2 1.157(14) 66_566 ?
N1 C1A 1.376(12) . ?
N1 C2A 1.310(9) . ?
C1A C1A 1.366(10) 66_566 ?
C1A H1A 0.9611 . ?
C3A H3AA 0.9826 66_566 ?
C3A H3AA 0.9826 . ?
C3A H3AB 0.9696 . ?
C3A H3AB 0.9696 66_566 ?
C3A H3AC 0.9174 . ?
C3A H3AC 0.9174 66_566 ?
C3A C2A 1.490(17) . ?
O3 C2 1.116(12) . ?
C2 H2 0.900(10) . ?
N2 C4A 1.412(13) 50_556 ?
N2 C4A 1.412(13) . ?
N2 C5A 1.333(11) . ?
C4A C4A 1.366(10) 62 ?
C4A C4A 1.93(5) 50_556 ?
C4A H4A 0.9611 . ?
C5A C6A 1.506(18) 50_556 ?
C5A C6A 1.506(18) . ?
C6A H6AA 0.9612 . ?
C6A H6AA 0.9613 62 ?
C6A H6AB 0.9593 62 ?
C6A H6AB 0.9592 . ?
C6A H6AC 0.8907 . ?

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
O1 Mo1 O1 107.5(7) 95_566 93_664 ?
O1 Mo1 O1 107.5(7) 3_756 . ?
O1 Mo1 O1 110.5(4) 93_664 . ?
O1 Mo1 O1 110.5(4) 95_566 3_756 ?
O1 Mo1 O1 110.5(4) 93_664 3_756 ?
O1 Mo1 O1 110.5(4) 95_566 . ?
O1 Zn1 O2 105.6(3) . . ?
O1 Zn1 O2 105.6(3) . 50_556 ?
O1 Zn1 O3 103.4(4) . . ?
O2 Zn1 O2 116.3(5) . 50_556 ?
O2 Zn1 O3 112.3(2) . . ?
O2 Zn1 O3 112.3(2) 50_556 . ?
O1 Co1 N1 105.6(3) . . ?
O1 Co1 N2 103.4(4) . . ?
N1 Co1 N2 112.3(2) . . ?
Mo1 O1 Zn1 162.1(7) . . ?
Mo1 O1 Co1 162.1(7) . . ?
O2 C1 H1 110.2 66_566 . ?
O2 C1 H1 110.2 . . ?
O2 C1 O2 138(3) . 66_566 ?
C1 O2 Zn1 147.7(16) . . ?
C1A N1 Co1 118.0(5) . . ?
C2A N1 Co1 131.3(7) . . ?
C2A N1 C1A 105.9(8) . . ?
N1 C1A H1A 126.6 . . ?
C1A C1A N1 106.8(3) 66_566 . ?
C1A C1A H1A 126.2 66_566 . ?
H3AA C3A H3AA 142.1 . 66_566 ?
H3AA C3A H3AB 71.5 . 66_566 ?
H3AA C3A H3AB 107.0 66_566 66_566 ?
H3AA C3A H3AB 107.0 . . ?
H3AA C3A H3AC 111.4 . . ?
H3AA C3A H3AC 44.4 . 66_566 ?
H3AA C3A H3AC 111.3 66_566 66_566 ?
H3AB C3A H3AA 71.5 . 66_566 ?
H3AB C3A H3AB 37.6 . 66_566 ?
H3AB C3A H3AC 112.5 66_566 66_566 ?
H3AB C3A H3AC 138.6 . 66_566 ?
H3AB C3A H3AC 112.5 . . ?
H3AC C3A H3AA 44.4 . 66_566 ?
H3AC C3A H3AB 138.6 . 66_566 ?
H3AC C3A H3AC 69.5 . 66_566 ?
C2A C3A H3AA 108.20(17) . 66_566 ?
C2A C3A H3AA 108.2 . . ?
C2A C3A H3AB 107.1(16) . 66_566 ?
C2A C3A H3AB 107.1 . . ?
C2A C3A H3AC 110.4(14) . 66_566 ?
C2A C3A H3AC 110.4 . . ?
N1 C2A C3A 123.5(7) . . ?
C2 O3 Zn1 149.8(17) . . ?
O3 C2 O3 146(3) . 13_556 ?
O3 C2 H2 106.9(16) . . ?
O3 C2 H2 106.9(16) 13_556 . ?
C4A N2 Co1 114.9(5) 50_556 . ?
C4A N2 Co1 114.9(5) . . ?
C4A N2 C4A 86(2) 50_556 . ?
C5A N2 Co1 130.0(8) . . ?
C5A N2 C4A 100.8(8) . . ?
N2 C4A H4A 126.4 . . ?
C4A C4A N2 105.8(4) 62 . ?
C4A C4A H4A 127.5 50_556 . ?
C4A C4A H4A 127.6 62 . ?
N2 C5A C6A 107.6(9) . 50_556 ?
N2 C5A C6A 107.6(9) . . ?
C6A C5A C6A 119(4) 50_556 . ?
C5A C6A H6AA 111.5(10) . 62 ?
C5A C6A H6AA 111.5 . . ?
C5A C6A H6AB 110.8(7) . 62 ?
C5A C6A H6AB 110.8 . . ?
C5A C6A H6AC 110.7 . . ?
H6AA C6A H6AA 99.2 . 62 ?
H6AA C6A H6AB 109.6 62 62 ?
H6AA C6A H6AB 11.7 . 62 ?
H6AA C6A H6AB 109.6 . . ?
H6AA C6A H6AC 111.8 . . ?
H6AB C6A H6AA 11.7 . 62 ?
H6AB C6A H6AB 119.3 . 62 ?
H6AB C6A H6AC 102.1 . . ?
H6AC C6A H6AA 111.8 . 62 ?
H6AC C6A H6AB 102.1 . 62 ?

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 O3 C2 O3 180.0 . . . 13_556 ?
Co1 N1 C1A C1A -169.0(4) . . . 66_566 ?
Co1 N1 C2A C3A -22(4) . . . . ?
Co1 N2 C4A C4A -115.6(10) . . . 50_556 ?
Co1 N2 C4A C4A 169.7(3) . . . 62 ?
Co1 N2 C5A C6A -64.9(17) . . . 50_556 ?
Co1 N2 C5A C6A 64.9(17) . . . . ?
O1 Mo1 O1 Zn1 -59.4(2) 93_664 . . . ?
O1 Mo1 O1 Zn1 180.0 3_756 . . . ?
O1 Mo1 O1 Zn1 59.4(2) 95_566 . . . ?
O1 Mo1 O1 Co1 -59.4(2) 93_664 . . . ?
O1 Mo1 O1 Co1 59.4(2) 95_566 . . . ?
O1 Mo1 O1 Co1 180.0 3_756 . . . ?
O2 C1 O2 Zn1 -157.3(18) 66_566 . . . ?
C1A N1 C2A C3A -177(3) . . . . ?
C2A N1 C1A C1A -10.8(17) . . . 66_566 ?
C4A N2 C4A C4A -74.7(7) 50_556 . . 62 ?
C4A N2 C5A C6A -71(2) 50_556 . . . ?
C4A N2 C5A C6A -159.1(19) . . . . ?
C4A N2 C5A C6A 159.1(19) 50_556 . . 50_556 ?
C4A N2 C5A C6A 71(2) . . . 50_556 ?
C5A N2 C4A C4A 25.6(8) . . . 62 ?
C5A N2 C4A C4A 100.3(7) . . . 50_556 ?

_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 -0.882 -0.054 -0.372 4162.8 1301.3 ?

_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_Zn
_database_code_depnum_ccdc_archive 'CCDC 2075690'
loop_
_audit_author_name
_audit_author_address
'Yan Xu'
;Nanjing Tech University
China
;
_audit_update_record             
;
2021-04-06 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;
_audit_creation_date             2020-11-24
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H18 Mo N6 O10 Zn4'
_chemical_formula_sum            'C18 H25 Mo N7 O11 Zn4'
_chemical_formula_weight         872.87
_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'
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'
N N 0.0061 0.0033 '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'

_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      cubic
_space_group_IT_number           229
_space_group_name_H-M_alt        'I m -3 m'
_space_group_name_Hall           '-I 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z+1/2, x+1/2, y+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z+1/2, x+1/2'
'-y+1/2, z+1/2, x+1/2'
'y+1/2, z+1/2, -x+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'z+1/2, y+1/2, x+1/2'

_cell_length_a                   23.510(2)
_cell_length_b                   23.510(2)
_cell_length_c                   23.510(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12995(3)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.044
_cell_measurement_theta_min      2.450
_shelx_estimated_absorpt_T_max   0.770
_shelx_estimated_absorpt_T_min   0.753
_exptl_absorpt_coefficient_mu    2.508
_exptl_absorpt_correction_T_max  0.770
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5184
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            45862
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.004
_diffrn_reflns_theta_max         25.004
_diffrn_reflns_theta_min         1.225
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                955
_reflns_number_total             1117
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.628
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1117
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0683
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1493P)²+41.8399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1982
_refine_ls_wR_factor_ref         0.2078
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{O2, N1}
{O3, N2}
3. Restrained distances
 N1-C1A = N1-C2A = N2-C4A = N2-C5A
 1.32 with sigma of 0.015
 C1A-C1A_$1 = C4A-C4A_$2
 1.36 with sigma of 0.01
 C5A-C6A = C3A-C2A
 1.5 with sigma of 0.02
 C4A-C5A = C1A-C2A
 2.2 with sigma of 0.02
 C1-H1 = C2-H2
 0.9 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
N1 \\sim C1 \\sim C1A \\sim C2A \\sim C3A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
N2 \\sim C2 \\sim C4A \\sim C5A \\sim C5A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Uanis(O2) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.01
Uanis(O2) = Uanis(N1)
Uanis(O3) = Uanis(N2)
5. Others
 Fixed Sof: C1(0.25) H1(0.25) O2(0.5) N1(0.5) C1A(0.5) H1A(0.5) C3A(0.25)
 H3AA(0.25) H3AB(0.25) H3AC(0.25) C2A(0.25) O3(0.25) C2(0.125) H2(0.125)
 N2(0.25) C4A(0.25) H4A(0.25) C5A(0.125) C6A(0.125) H6AA(0.125) H6AB(0.125)
 H6AC(0.125)
6.a Riding coordinates:
 C1A(H1A), C3A(H3AA,H3AB,H3AC), C4A(H4A), C6A(H6AA,H6AB,H6AC)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_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 1.000000 0.750000 0.500000 0.0450(5) Uani 1 8 d S T P . .
Zn1 Zn 0.86178(4) 0.68032(4) 0.500000 0.0467(5) Uani 1 2 d S T P . .
O1 O 0.9409(3) 0.7069(4) 0.500000 0.096(3) Uani 1 2 d S T P B .
C1 C 0.8459(14) 0.5940(9) 0.4060(9) 0.086(4) Uani 0.5 2 d DS TU P . 1
H1 H 0.819(8) 0.575(5) 0.425(5) 0.103 Uiso 0.5 2 d DS U P A 1
O2 O 0.8519(3) 0.6364(3) 0.4291(3) 0.097(2) Uani 0.5 1 d . U P B 1
N1 N 0.8519(3) 0.6364(3) 0.4291(3) 0.097(2) Uani 0.5 1 d D U P B 2
C1A C 0.8007(6) 0.6395(6) 0.4016(6) 0.089(3) Uani 0.5 1 d D U P B 2
H1A H 0.769221 0.663533 0.411657 0.107 Uiso 0.5 1 d R U P B 2
C3A C 0.9287(10) 0.5662(9) 0.4338(9) 0.090(6) Uani 0.5 2 d DS TU P B 2
H3AA H 0.938047 0.531391 0.412620 0.136 Uiso 0.25 1 d R U P B 2
H3AB H 0.957937 0.593861 0.424750 0.136 Uiso 0.25 1 d R U P B 2
H3AC H 0.925717 0.559401 0.471860 0.136 Uiso 0.25 1 d R U P B 2
C2A C 0.8756(9) 0.5895(8) 0.4105(8) 0.082(4) Uani 0.5 2 d DS TU P B 2
O3 O 0.8170(4) 0.7531(4) 0.500000 0.090(3) Uani 0.5 2 d S T P B 1
C2 C 0.7754(9) 0.7754(9) 0.500000 0.072(4) Uani 0.5 4 d DS TU P B 1
H2 H 0.7484(10) 0.7484(10) 0.500000 0.086 Uiso 0.5 4 d DS U P C 1
N2 N 0.8170(4) 0.7531(4) 0.500000 0.090(3) Uani 0.5 2 d DS TU P B 2
C4A C 0.8338(6) 0.7926(6) 0.4585(11) 0.066(4) Uani 0.25 1 d D U P B 2
H4A H 0.866051 0.789663 0.433697 0.080 Uiso 0.25 1 d R U P B 2
C5A C 0.7611(6) 0.7611(6) 0.500000 0.082(5) Uani 0.5 4 d DS TU P B 2
C6A C 0.7369(12) 0.7369(12) 0.5551(15) 0.079(13) Uani 0.25 2 d DS T P B 2
H6AA H 0.696292 0.741310 0.556993 0.118 Uiso 0.125 1 d R U P B 2
H6AB H 0.747732 0.699020 0.560283 0.118 Uiso 0.125 1 d R U P B 2
H6AC H 0.753772 0.753770 0.584563 0.118 Uiso 0.25 2 d R U P B 2


_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 O1 1.719(7) . ?
Mo1 O1 1.719(7) 3_756 ?
Mo1 O1 1.719(7) 93_664 ?
Mo1 O1 1.719(7) 95_566 ?
Zn1 O1 1.963(7) . ?
Zn1 O2 1.975(6) 50_556 ?
Zn1 O2 1.975(6) . ?
Zn1 N1 1.975(6) . ?
Zn1 O3 2.008(8) . ?
Zn1 N2 2.008(8) . ?
C1 H1 0.901(10) . ?
C1 O2 1.143(12) 66_566 ?
C1 O2 1.143(12) . ?
N1 C1A 1.369(12) . ?
N1 C2A 1.311(9) . ?
C1A C1A 1.367(10) 66_566 ?
C1A H1A 0.9599 . ?
C3A H3AA 0.9832 . ?
C3A H3AA 0.9833 66_566 ?
C3A H3AB 0.9692 66_566 ?
C3A H3AB 0.9692 . ?
C3A H3AC 0.9128 . ?
C3A H3AC 0.9128 66_566 ?
C3A C2A 1.467(17) . ?
O3 C2 1.111(12) . ?
C2 H2 0.900(11) . ?
N2 C4A 1.404(13) . ?
N2 C4A 1.404(13) 50_556 ?
N2 C5A 1.329(11) . ?
C4A C4A 1.95(5) 50_556 ?
C4A C4A 1.368(10) 62 ?
C4A H4A 0.9599 . ?
C5A C6A 1.525(19) 50_556 ?
C5A C6A 1.525(19) . ?
C6A H6AA 0.9622 62 ?
C6A H6AA 0.9622 . ?
C6A H6AB 0.9348 . ?
C6A H6AB 0.9348 62 ?
C6A H6AC 0.8897 . ?

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
O1 Mo1 O1 110.4(4) . 95_566 ?
O1 Mo1 O1 110.4(4) 3_756 93_664 ?
O1 Mo1 O1 107.7(7) 95_566 93_664 ?
O1 Mo1 O1 107.7(7) . 3_756 ?
O1 Mo1 O1 110.4(4) 95_566 3_756 ?
O1 Mo1 O1 110.4(4) . 93_664 ?
O1 Zn1 O2 106.1(3) . 50_556 ?
O1 Zn1 O2 106.1(3) . . ?
O1 Zn1 N1 106.1(3) . . ?
O1 Zn1 O3 103.0(4) . . ?
O1 Zn1 N2 103.0(4) . . ?
O2 Zn1 O2 115.2(5) 50_556 . ?
O2 Zn1 O3 112.6(2) 50_556 . ?
O2 Zn1 O3 112.6(2) . . ?
N1 Zn1 N2 112.6(2) . . ?
Mo1 O1 Zn1 162.4(6) . . ?
O2 C1 H1 107(3) 66_566 . ?
O2 C1 H1 107(3) . . ?
O2 C1 O2 144(3) 66_566 . ?
C1 O2 Zn1 150.6(16) . . ?
C1A N1 Zn1 118.3(5) . . ?
C2A N1 Zn1 132.1(7) . . ?
C2A N1 C1A 105.3(8) . . ?
N1 C1A H1A 126.4 . . ?
C1A C1A N1 107.2(3) 66_566 . ?
C1A C1A H1A 126.2 66_566 . ?
H3AA C3A H3AA 142.4 . 66_566 ?
H3AA C3A H3AB 106.8 . . ?
H3AA C3A H3AB 106.8 66_566 66_566 ?
H3AA C3A H3AB 71.6 . 66_566 ?
H3AA C3A H3AC 111.5 . . ?
H3AA C3A H3AC 44.6 . 66_566 ?
H3AA C3A H3AC 111.5 66_566 66_566 ?
H3AB C3A H3AA 71.6 . 66_566 ?
H3AB C3A H3AB 37.2 . 66_566 ?
H3AB C3A H3AC 138.6 . 66_566 ?
H3AB C3A H3AC 112.7 66_566 66_566 ?
H3AB C3A H3AC 112.8 . . ?
H3AC C3A H3AA 44.6 . 66_566 ?
H3AC C3A H3AB 138.6 . 66_566 ?
H3AC C3A H3AC 69.4 . 66_566 ?
C2A C3A H3AA 108.20(16) . 66_566 ?
C2A C3A H3AA 108.2 . . ?
C2A C3A H3AB 105.8 . . ?
C2A C3A H3AB 105.8(17) . 66_566 ?
C2A C3A H3AC 111.5(14) . 66_566 ?
C2A C3A H3AC 111.5 . . ?
N1 C2A C3A 123.5(6) . . ?
C2 O3 Zn1 149.9(17) . . ?
O3 C2 O3 147(3) 13_556 . ?
O3 C2 H2 106.7(16) . . ?
O3 C2 H2 106.7(16) 13_556 . ?
C4A N2 Zn1 114.7(5) 50_556 . ?
C4A N2 Zn1 114.7(5) . . ?
C4A N2 C4A 88(2) 50_556 . ?
C5A N2 Zn1 129.8(8) . . ?
C5A N2 C4A 100.5(8) . . ?
N2 C4A H4A 126.6 . . ?
C4A C4A N2 105.7(4) 62 . ?
C4A C4A H4A 127.6 62 . ?
C4A C4A H4A 127.5 50_556 . ?
N2 C5A C6A 108.4(10) . 50_556 ?
N2 C5A C6A 108.4(10) . . ?
C6A C5A C6A 116(4) . 50_556 ?
C5A C6A H6AA 111.6 . . ?
C5A C6A H6AA 111.6(11) . 62 ?
C5A C6A H6AB 111.4(7) . 62 ?
C5A C6A H6AB 111.3 . . ?
C5A C6A H6AC 109.2 . . ?
H6AA C6A H6AA 102.1 . 62 ?
H6AA C6A H6AB 111.4 62 62 ?
H6AA C6A H6AB 10.8 . 62 ?
H6AA C6A H6AB 111.4 . . ?
H6AA C6A H6AC 111.0 . . ?
H6AB C6A H6AA 10.8 . 62 ?
H6AB C6A H6AB 120.1 . 62 ?
H6AB C6A H6AC 101.7 . . ?
H6AC C6A H6AA 111.0 . 62 ?
H6AC C6A H6AB 101.7 . 62 ?

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 C1A C1A -169.3(4) . . . 66_566 ?
Zn1 N1 C2A C3A -18(4) . . . . ?
Zn1 O3 C2 O3 180.0 . . . 13_556 ?
Zn1 N2 C4A C4A -116.3(10) . . . 50_556 ?
Zn1 N2 C4A C4A 169.4(3) . . . 62 ?
Zn1 N2 C5A C6A -63.6(19) . . . 50_556 ?
Zn1 N2 C5A C6A 63.6(19) . . . . ?
O1 Mo1 O1 Zn1 180.0 3_756 . . . ?
O1 Mo1 O1 Zn1 -59.5(2) 93_664 . . . ?
O1 Mo1 O1 Zn1 59.5(2) 95_566 . . . ?
O2 C1 O2 Zn1 -156(2) 66_566 . . . ?
C1A N1 C2A C3A -173(3) . . . . ?
C2A N1 C1A C1A -9.9(16) . . . 66_566 ?
C4A N2 C4A C4A -74.3(7) 50_556 . . 62 ?
C4A N2 C5A C6A -71(2) 50_556 . . . ?
C4A N2 C5A C6A 71(2) . . . 50_556 ?
C4A N2 C5A C6A -161(2) . . . . ?
C4A N2 C5A C6A 161(2) 50_556 . . 50_556 ?
C5A N2 C4A C4A 26.1(8) . . . 62 ?
C5A N2 C4A C4A 100.4(7) . . . 50_556 ?

_olex2_submission_special_instructions 'No special instructions were received'
