# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1972119'
loop_
_audit_author_name
_audit_author_address
'Xiang Pan '
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2019-12-16 deposited with the CCDC.	2020-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H26 Co2 Mo2 N12 O13'
_chemical_formula_weight         1048.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.758(5)
_cell_length_b                   6.9308(10)
_cell_length_c                   15.972(2)
_cell_angle_alpha                90
_cell_angle_beta                 113.128(5)
_cell_angle_gamma                90
_cell_volume                     3334.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1246
_cell_measurement_theta_min      1.352
_cell_measurement_theta_max      27.357

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            PINK
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.088
_exptl_crystal_F_000             2080
_exptl_transmission_factor_min   0.774
_exptl_transmission_factor_max   0.826
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.801
_shelx_estimated_absorpt_T_min   0.774
_shelx_estimated_absorpt_T_max   0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6681
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'sealed tube'
_diffrn_measurement_method       graphite
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10970
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.352
_diffrn_reflns_theta_max         27.357
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3759
_reflns_number_gt                2566
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0545P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3759
_refine_ls_number_parameters     258
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1166
_refine_ls_wR_factor_gt          0.1033
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.28950(2) -0.29049(7) 0.82683(3) 0.01356(13) Uani 1 1 d . . . . .
Co1 Co 0.17780(2) -0.29914(11) 0.66066(4) 0.01375(18) Uani 1 1 d . . . . .
O1 O 0.10537(11) -0.2881(6) 0.6002(2) 0.0194(8) Uani 1 1 d . . . . .
N1 N 0.17525(15) -0.3323(7) 0.5273(3) 0.0225(11) Uani 1 1 d . U . . .
C1 C 0.1487(2) -0.1774(9) 0.8977(4) 0.0325(16) Uani 1 1 d . . . . .
H1A H 0.1550 -0.1539 0.9607 0.039 Uiso 1 1 d R U . . .
O1W O 0.0000 0.0378(9) 0.2500 0.0346(15) Uani 1 2 d S T P . .
H1WA H 0.0001 0.1158 0.2911 0.042 Uiso 0.5 1 d R U P . .
H1WB H -0.0091 -0.0707 0.2606 0.042 Uiso 0.5 1 d R U P . .
O2 O 0.06396(13) -0.2470(7) 0.3105(3) 0.0374(12) Uani 1 1 d . . . . .
N2 N 0.15962(14) -0.2378(6) 0.7720(3) 0.0181(10) Uani 1 1 d . . . . .
C2 C 0.1077(2) -0.1868(10) 0.8288(4) 0.0338(16) Uani 1 1 d . . . . .
H2A H 0.0794 -0.1726 0.8329 0.041 Uiso 1 1 d R U . . .
N3 N 0.17898(15) -0.2076(7) 0.8615(3) 0.0228(10) Uani 1 1 d . . . . .
H3B H 0.2085 -0.2076 0.8933 0.027 Uiso 1 1 d R U . . .
C3 C 0.08725(18) -0.2452(7) 0.6528(4) 0.0183(12) Uani 1 1 d . . . . .
O3 O 0.24583(12) -0.3176(6) 0.7199(2) 0.0228(9) Uani 1 1 d . . . . .
O4 O 0.32187(12) -0.5019(5) 0.8567(2) 0.0244(9) Uani 1 1 d . . . . .
C4 C 0.11557(17) -0.2224(8) 0.7511(3) 0.0189(11) Uani 1 1 d . . . . .
N4 N 0.20399(17) -0.3605(9) 0.4885(3) 0.0373(13) Uani 1 1 d . U . . .
H4A H 0.2332 -0.3826 0.5195 0.045 Uiso 1 1 d R U . . .
O5 O 0.32531(11) -0.0973(5) 0.8237(2) 0.0166(8) Uani 1 1 d . . . . .
N5 N 0.09885(14) -0.2964(7) 0.2137(3) 0.0213(10) Uani 1 1 d . . . . .
H5B H 0.1254 -0.3208 0.2115 0.026 Uiso 1 1 d R U . . .
C5 C 0.13606(15) -0.3031(7) 0.4580(3) 0.0093(9) Uani 1 1 d . U . . .
H5A H 0.1084 -0.2839 0.4630 0.011 Uiso 1 1 d R U . . .
O6 O 0.26774(13) -0.2492(6) 0.9086(2) 0.0260(10) Uani 1 1 d . . . . .
N6 N -0.04327(14) -0.2201(7) -0.1277(3) 0.0215(10) Uani 1 1 d . . . . .
H6B H -0.0364 -0.1805 -0.1743 0.026 Uiso 1 1 d R U . . .
C6 C 0.13931(18) -0.3124(8) 0.3761(3) 0.0192(12) Uani 1 1 d . . . . .
C7 C 0.18287(18) -0.3485(8) 0.3924(4) 0.0233(12) Uani 1 1 d . U . . .
H7A H 0.1958 -0.3642 0.3483 0.028 Uiso 1 1 d R U . . .
C8 C 0.09739(18) -0.2827(9) 0.2966(3) 0.0228(12) Uani 1 1 d . . . . .
C9 C 0.06144(18) -0.2751(8) 0.1295(4) 0.0202(12) Uani 1 1 d . . . . .
C10 C 0.01854(18) -0.3190(8) 0.1201(3) 0.0212(12) Uani 1 1 d . . . . .
H10A H 0.0133 -0.3636 0.1719 0.025 Uiso 1 1 d R U . . .
C11 C 0.06905(19) -0.2126(10) 0.0540(4) 0.0306(14) Uani 1 1 d . . . . .
H11A H 0.0985 -0.1784 0.0606 0.037 Uiso 1 1 d R U . . .
C12 C 0.03367(19) -0.1953(10) -0.0299(4) 0.0314(15) Uani 1 1 d . . . . .
H12A H 0.0392 -0.1561 -0.0821 0.038 Uiso 1 1 d R U . . .
C13 C -0.00920(18) -0.2386(8) -0.0390(3) 0.0203(12) Uani 1 1 d . . . . .
C14 C -0.01642(17) -0.2995(9) 0.0369(4) 0.0254(13) Uani 1 1 d . . . . .
H14A H -0.0461 -0.3271 0.0315 0.030 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O6 1.739(4) . ?
Mo1 O3 1.755(3) . ?
Mo1 O4 1.761(4) . ?
Mo1 O5 1.794(3) . ?
Co1 O3 2.054(4) . ?
Co1 O4 2.079(4) 4_556 ?
Co1 O5 2.089(4) 4_546 ?
Co1 N1 2.111(4) . ?
Co1 N2 2.128(4) . ?
Co1 O1 2.184(3) . ?
O1 C3 1.240(6) . ?
N1 N4 1.329(6) . ?
N1 C5 1.341(6) . ?
C1 N3 1.345(7) . ?
C1 C2 1.364(8) . ?
O2 C8 1.225(6) . ?
N2 N3 1.333(6) . ?
N2 C4 1.352(6) . ?
C2 C4 1.386(7) . ?
C3 N6 1.346(7) 2 ?
C3 C4 1.485(7) . ?
O4 Co1 2.079(4) 4_546 ?
N4 C7 1.417(7) . ?
O5 Co1 2.089(4) 4_556 ?
N5 C8 1.347(6) . ?
N5 C9 1.427(6) . ?
C5 C6 1.356(6) . ?
N6 C3 1.347(7) 2 ?
N6 C13 1.424(6) . ?
C6 C7 1.369(7) . ?
C6 C8 1.473(7) . ?
C9 C10 1.387(7) . ?
C9 C11 1.392(8) . ?
C10 C14 1.378(7) . ?
C11 C12 1.390(8) . ?
C12 C13 1.387(8) . ?
C13 C14 1.389(7) . ?

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 O3 109.29(18) . . ?
O6 Mo1 O4 108.32(18) . . ?
O3 Mo1 O4 110.38(17) . . ?
O6 Mo1 O5 111.31(17) . . ?
O3 Mo1 O5 110.18(16) . . ?
O4 Mo1 O5 107.33(17) . . ?
O3 Co1 O4 93.54(15) . 4_556 ?
O3 Co1 O5 88.75(14) . 4_546 ?
O4 Co1 O5 177.69(14) 4_556 4_546 ?
O3 Co1 N1 93.67(16) . . ?
O4 Co1 N1 88.49(16) 4_556 . ?
O5 Co1 N1 91.65(16) 4_546 . ?
O3 Co1 N2 103.68(16) . . ?
O4 Co1 N2 86.04(16) 4_556 . ?
O5 Co1 N2 93.14(15) 4_546 . ?
N1 Co1 N2 162.09(18) . . ?
O3 Co1 O1 178.09(15) . . ?
O4 Co1 O1 88.16(14) 4_556 . ?
O5 Co1 O1 89.54(14) 4_546 . ?
N1 Co1 O1 87.24(16) . . ?
N2 Co1 O1 75.55(15) . . ?
C3 O1 Co1 115.8(3) . . ?
N4 N1 C5 105.2(4) . . ?
N4 N1 Co1 137.0(4) . . ?
C5 N1 Co1 117.5(3) . . ?
N3 C1 C2 107.8(5) . . ?
N3 N2 C4 105.3(4) . . ?
N3 N2 Co1 139.1(3) . . ?
C4 N2 Co1 115.6(3) . . ?
C1 C2 C4 105.0(5) . . ?
N2 N3 C1 111.4(4) . . ?
O1 C3 N6 124.8(5) . 2 ?
O1 C3 C4 118.4(5) . . ?
N6 C3 C4 116.9(5) 2 . ?
Mo1 O3 Co1 139.8(2) . . ?
Mo1 O4 Co1 145.3(2) . 4_546 ?
N2 C4 C2 110.5(5) . . ?
N2 C4 C3 114.5(5) . . ?
C2 C4 C3 135.0(5) . . ?
N1 N4 C7 111.2(5) . . ?
Mo1 O5 Co1 132.22(18) . 4_556 ?
C8 N5 C9 124.8(5) . . ?
N1 C5 C6 112.1(4) . . ?
C3 N6 C13 127.8(5) 2 . ?
C5 C6 C7 107.2(5) . . ?
C5 C6 C8 115.2(5) . . ?
C7 C6 C8 137.6(5) . . ?
C6 C7 N4 104.3(5) . . ?
O2 C8 N5 124.9(5) . . ?
O2 C8 C6 117.9(5) . . ?
N5 C8 C6 117.2(5) . . ?
C10 C9 C11 119.5(5) . . ?
C10 C9 N5 122.5(5) . . ?
C11 C9 N5 117.9(5) . . ?
C14 C10 C9 120.4(5) . . ?
C12 C11 C9 119.8(5) . . ?
C13 C12 C11 120.6(5) . . ?
C12 C13 C14 119.1(5) . . ?
C12 C13 N6 116.8(5) . . ?
C14 C13 N6 124.1(5) . . ?
C10 C14 C13 120.6(5) . . ?

_refine_diff_density_max         1.330
_refine_diff_density_min         -1.064
_refine_diff_density_rms         0.146

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1972120'
loop_
_audit_author_name
_audit_author_address
'Xiang Pan '
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2019-12-16 deposited with the CCDC.	2020-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H26 Mo2 N12 O13 P0 Zn2'
_chemical_formula_weight         1061.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.805(4)
_cell_length_b                   7.0020(8)
_cell_length_c                   15.9094(19)
_cell_angle_alpha                90
_cell_angle_beta                 112.537(4)
_cell_angle_gamma                90
_cell_volume                     3375.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1449
_cell_measurement_theta_min      2.576
_cell_measurement_theta_max      28.231

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.088
_exptl_crystal_F_000             2104
_exptl_transmission_factor_min   0.732
_exptl_transmission_factor_max   0.792
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    2.218
_shelx_estimated_absorpt_T_min   0.732
_shelx_estimated_absorpt_T_max   0.792
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'sealed tube'
_diffrn_measurement_method       graphite
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11936
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.576
_diffrn_reflns_theta_max         28.231
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4165
_reflns_number_gt                2764
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4165
_refine_ls_number_parameters     258
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.0846
_refine_ls_wR_factor_gt          0.0728
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_restrained_S_all      0.943
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.71058(2) 0.20680(5) 0.67174(2) 0.01550(10) Uani 1 1 d . . . . .
Zn1 Zn 0.67997(2) -0.30480(7) 0.66079(3) 0.01767(12) Uani 1 1 d . . . . .
O1 O 0.60418(9) -0.2925(4) 0.59640(18) 0.0248(7) Uani 1 1 d . . . . .
N1 N 0.65847(11) -0.2410(5) 0.7678(2) 0.0204(8) Uani 1 1 d . . . . .
C1 C 0.64804(15) -0.1810(7) 0.8945(3) 0.0344(12) Uani 1 1 d . . . . .
H1A H 0.6540 -0.1583 0.9576 0.041 Uiso 1 1 d R U . . .
O1W O 0.5000 -0.0360(6) 0.7500 0.0312(11) Uani 1 2 d S T P . .
O2 O 0.67848(9) -0.0014(4) 0.64054(19) 0.0295(7) Uani 1 1 d . . . . .
N2 N 0.67479(11) -0.3334(5) 0.5261(2) 0.0209(8) Uani 1 1 d . . . . .
C2 C 0.60686(15) -0.1914(7) 0.8255(3) 0.0345(12) Uani 1 1 d . . . . .
H2A H 0.5786 -0.1765 0.8296 0.041 Uiso 1 1 d R U . . .
C3 C 0.61471(13) -0.2266(6) 0.7475(3) 0.0201(9) Uani 1 1 d . . . . .
N3 N 0.67795(11) -0.2106(5) 0.8571(2) 0.0258(8) Uani 1 1 d . . . . .
H3A H 0.7074 -0.2099 0.8879 0.031 Uiso 1 1 d R U . . .
O3 O 0.73274(9) 0.2514(4) 0.59079(19) 0.0284(8) Uani 1 1 d . . . . .
O4 O 0.75378(9) 0.1777(4) 0.77972(18) 0.0257(7) Uani 1 1 d . . . . .
N4 N 0.63589(11) -0.3006(5) 0.4581(2) 0.0240(8) Uani 1 1 d . . . . .
H4A H 0.6106 -0.2758 0.4656 0.029 Uiso 1 1 d R U . . .
C4 C 0.58637(13) -0.2486(6) 0.6494(3) 0.0201(9) Uani 1 1 d . . . . .
O5 O 0.67475(8) 0.3964(4) 0.67571(18) 0.0207(6) Uani 1 1 d . . . . .
N5 N 0.59883(11) -0.2929(5) 0.2135(2) 0.0227(8) Uani 1 1 d . . . . .
H5A H 0.6246 -0.3197 0.2083 0.027 Uiso 1 1 d R U . . .
C5 C 0.68275(13) -0.3475(6) 0.3923(3) 0.0228(10) Uani 1 1 d . . . . .
H5C H 0.6959 -0.3606 0.3480 0.027 Uiso 1 1 d R U . . .
N6 N 0.54284(11) -0.2209(5) 0.6262(2) 0.0235(8) Uani 1 1 d . . . . .
H6A H 0.5343 -0.1860 0.6714 0.028 Uiso 1 1 d R U . . .
C6 C 0.50874(13) -0.2383(6) 0.5378(3) 0.0224(10) Uani 1 1 d . . . . .
O6 O 0.56408(10) -0.2407(5) 0.3108(2) 0.0407(9) Uani 1 1 d . . . . .
C7 C 0.46623(14) -0.1906(7) 0.5294(3) 0.0296(11) Uani 1 1 d . . . . .
H7A H 0.4611 -0.1462 0.5816 0.036 Uiso 1 1 d R U . . .
C8 C 0.51579(14) -0.3025(7) 0.4626(3) 0.0267(10) Uani 1 1 d . . . . .
H8A H 0.5451 -0.3352 0.4681 0.032 Uiso 1 1 d R U . . .
C9 C 0.48067(14) -0.3200(6) 0.3797(3) 0.0247(10) Uani 1 1 d . . . . .
H9A H 0.4860 -0.3648 0.3277 0.030 Uiso 1 1 d R U . . .
C10 C 0.43826(13) -0.2729(6) 0.3699(3) 0.0206(9) Uani 1 1 d . . . . .
C11 C 0.43106(14) -0.2096(7) 0.4456(3) 0.0295(10) Uani 1 1 d . . . . .
H11A H 0.4018 -0.1741 0.4399 0.035 Uiso 1 1 d R U . . .
C12 C 0.59766(13) -0.2787(6) 0.2961(3) 0.0231(9) Uani 1 1 d . . . . .
C13 C 0.63926(14) -0.3093(6) 0.3757(3) 0.0214(9) Uani 1 1 d . . . . .
C14 C 0.70295(14) -0.3630(6) 0.4866(3) 0.0242(10) Uani 1 1 d . . . . .
H14A H 0.7336 -0.3915 0.5189 0.029 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O3 1.733(3) . ?
Mo1 O2 1.755(3) . ?
Mo1 O4 1.770(3) . ?
Mo1 O5 1.790(3) . ?
Zn1 O4 2.014(3) 4_646 ?
Zn1 N2 2.093(3) . ?
Zn1 O5 2.120(3) 1_545 ?
Zn1 N1 2.124(3) . ?
Zn1 O2 2.146(3) . ?
Zn1 O1 2.299(3) . ?
O1 C4 1.235(5) . ?
N1 N3 1.333(4) . ?
N1 C3 1.349(5) . ?
C1 N3 1.344(5) . ?
C1 C2 1.378(6) . ?
N2 C14 1.318(5) . ?
N2 N4 1.340(4) . ?
C2 C3 1.382(6) . ?
C3 C4 1.487(5) . ?
O4 Zn1 2.014(3) 4_656 ?
N4 C13 1.358(5) . ?
C4 N6 1.345(5) . ?
O5 Zn1 2.120(3) 1_565 ?
N5 C12 1.334(5) . ?
N5 C10 1.422(5) 2_655 ?
C5 C13 1.374(6) . ?
C5 C14 1.393(5) . ?
N6 C6 1.428(5) . ?
C6 C8 1.378(6) . ?
C6 C7 1.390(6) . ?
O6 C12 1.239(5) . ?
C7 C11 1.396(6) . ?
C8 C9 1.385(5) . ?
C9 C10 1.379(6) . ?
C10 C11 1.385(6) . ?
C10 N5 1.422(5) 2_655 ?
C12 C13 1.479(5) . ?

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
O3 Mo1 O2 108.46(14) . . ?
O3 Mo1 O4 109.51(14) . . ?
O2 Mo1 O4 110.45(13) . . ?
O3 Mo1 O5 111.14(13) . . ?
O2 Mo1 O5 107.17(13) . . ?
O4 Mo1 O5 110.07(13) . . ?
O4 Zn1 N2 97.17(12) 4_646 . ?
O4 Zn1 O5 90.37(11) 4_646 1_545 ?
N2 Zn1 O5 92.40(12) . 1_545 ?
O4 Zn1 N1 105.43(12) 4_646 . ?
N2 Zn1 N1 156.71(13) . . ?
O5 Zn1 N1 92.98(12) 1_545 . ?
O4 Zn1 O2 95.10(11) 4_646 . ?
N2 Zn1 O2 87.29(12) . . ?
O5 Zn1 O2 174.51(10) 1_545 . ?
N1 Zn1 O2 85.21(12) . . ?
O4 Zn1 O1 178.03(11) 4_646 . ?
N2 Zn1 O1 84.13(11) . . ?
O5 Zn1 O1 88.10(10) 1_545 . ?
N1 Zn1 O1 73.42(11) . . ?
O2 Zn1 O1 86.42(11) . . ?
C4 O1 Zn1 114.8(2) . . ?
N3 N1 C3 105.9(3) . . ?
N3 N1 Zn1 135.8(3) . . ?
C3 N1 Zn1 118.3(3) . . ?
N3 C1 C2 107.4(4) . . ?
Mo1 O2 Zn1 143.42(15) . . ?
C14 N2 N4 105.4(3) . . ?
C14 N2 Zn1 135.0(3) . . ?
N4 N2 Zn1 119.3(3) . . ?
C1 C2 C3 105.2(4) . . ?
N1 C3 C2 110.2(4) . . ?
N1 C3 C4 115.0(4) . . ?
C2 C3 C4 134.7(4) . . ?
N1 N3 C1 111.3(3) . . ?
Mo1 O4 Zn1 140.11(17) . 4_656 ?
N2 N4 C13 111.6(3) . . ?
O1 C4 N6 125.4(4) . . ?
O1 C4 C3 118.3(4) . . ?
N6 C4 C3 116.3(4) . . ?
Mo1 O5 Zn1 130.21(14) . 1_565 ?
C12 N5 C10 125.1(3) . 2_655 ?
C13 C5 C14 104.6(4) . . ?
C4 N6 C6 127.3(4) . . ?
C8 C6 C7 119.5(4) . . ?
C8 C6 N6 123.7(4) . . ?
C7 C6 N6 116.9(4) . . ?
C6 C7 C11 120.0(4) . . ?
C6 C8 C9 120.0(4) . . ?
C10 C9 C8 121.4(4) . . ?
C9 C10 C11 118.6(4) . . ?
C9 C10 N5 123.1(4) . 2_655 ?
C11 C10 N5 118.2(4) . 2_655 ?
C10 C11 C7 120.5(4) . . ?
O6 C12 N5 124.4(4) . . ?
O6 C12 C13 117.7(4) . . ?
N5 C12 C13 117.9(4) . . ?
N4 C13 C5 106.7(4) . . ?
N4 C13 C12 115.5(4) . . ?
C5 C13 C12 137.9(4) . . ?
N2 C14 C5 111.8(4) . . ?

_refine_diff_density_max         0.702
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.127

