# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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 1833812'
loop_
_audit_author_name
_audit_author_address
song
;bohai university
China
;
_audit_update_record             
;
2018-03-30 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_CHEMW03_1                   
;
PROBLEM: WARNING: The ratio of given/expected molecular weight as
RESPONSE: The formula including the solvent atoms estimated by squeeze (also affecting the calculated molecular weight and density), which resulting in the problem.
;


_vrf_PLAT430_1                   
;
PROBLEM: Short Inter D...A Contact  O1       ..O12              2.66 Ang.  
RESPONSE: There should be a strong hydrogen bond between the two atoms.
;


_vrf_PLAT990_1                   
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...          ! Note 
RESPONSE: This is due to the disordered solvent was accounted for using the program squeeze.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H62 Al2 Co3 Mo12 N6 O70'
_chemical_formula_weight         2936.83

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'
Al Al 0.0645 0.0514 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.343(2)
_cell_length_b                   13.014(2)
_cell_length_c                   14.456(3)
_cell_angle_alpha                106.140(3)
_cell_angle_beta                 97.910(3)
_cell_angle_gamma                111.844(3)
_cell_volume                     1993.3(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2613
_cell_measurement_theta_min      1.12
_cell_measurement_theta_max      27.590

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1419
_exptl_absorpt_coefficient_mu    2.568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12604
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0865
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         27.59
_reflns_number_total             9070
_reflns_number_gt                5647
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0529P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9070
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1169
_refine_ls_wR_factor_gt          0.1053
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_restrained_S_all      0.924
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo -0.17260(5) 0.40841(5) 1.14574(5) 0.02362(14) Uani 1 1 d . . .
Co1 Co -0.02523(8) 0.24405(8) 0.46929(7) 0.0237(2) Uani 1 1 d . . .
N1 N -0.0086(5) 0.0888(4) 0.3881(4) 0.0209(12) Uani 1 1 d . . .
O1W O 0.1780(6) 0.0648(6) 1.0907(5) 0.0637(19) Uani 1 1 d . . .
O1 O -0.1689(4) 0.1084(4) 0.4850(4) 0.0276(11) Uani 1 1 d . . .
C1 C 0.0783(6) 0.0862(6) 0.3442(5) 0.0284(16) Uani 1 1 d . . .
H1A H 0.1308 0.1552 0.3378 0.034 Uiso 1 1 calc R . .
Al1 Al 0.0000 0.5000 1.0000 0.0165(5) Uani 1 2 d S . .
Mo2 Mo -0.20404(5) 0.60038(5) 1.04941(5) 0.02536(15) Uani 1 1 d . . .
Co2 Co 0.0000 0.0000 1.0000 0.0343(4) Uani 1 2 d S . .
C2 C 0.0926(6) -0.0177(7) 0.3073(6) 0.0331(17) Uani 1 1 d . . .
H2A H 0.1559 -0.0173 0.2790 0.040 Uiso 1 1 calc R . .
O2W O 0.0976(4) 0.3554(4) 0.4215(4) 0.0375(13) Uani 1 1 d . . .
O2 O -0.2492(4) -0.0840(4) 0.4638(4) 0.0315(12) Uani 1 1 d . . .
N2 N -0.2784(5) -0.2844(5) 0.2963(4) 0.0233(12) Uani 1 1 d . . .
H2B H -0.2934 -0.2445 0.2620 0.028 Uiso 1 1 calc R . .
Al2 Al 0.5000 1.0000 1.5000 0.0225(6) Uani 1 2 d S . .
Mo3 Mo 0.39649(5) 0.71790(5) 1.46950(5) 0.03006(16) Uani 1 1 d . . .
O3W O -0.1689(4) 0.2494(4) 0.3609(4) 0.0348(12) Uani 1 1 d . . .
C3 C 0.0124(6) -0.1200(6) 0.3133(5) 0.0259(15) Uani 1 1 d . . .
H3A H 0.0198 -0.1904 0.2883 0.031 Uiso 1 1 calc R . .
O3 O -0.1333(4) -0.2801(4) 0.4154(4) 0.0292(11) Uani 1 1 d . . .
N3 N -0.4579(7) -0.5845(7) 0.2930(7) 0.072(3) Uani 1 1 d . . .
H3B H -0.4509 -0.6372 0.3151 0.086 Uiso 1 1 calc R . .
Mo4 Mo 0.03699(6) 0.31463(5) 1.10259(5) 0.02730(15) Uani 1 1 d . . .
C4 C -0.0808(6) -0.1176(6) 0.3575(5) 0.0225(14) Uani 1 1 d . . .
O4W O -0.0397(5) 0.3708(5) 0.5788(4) 0.0482(15) Uani 1 1 d . . .
O4 O 0.0153(5) 0.1729(4) 1.0414(5) 0.0470(15) Uani 1 1 d . . .
Mo5 Mo 0.54711(6) 0.91997(6) 1.69491(5) 0.03155(16) Uani 1 1 d . . .
C5 C -0.0871(5) -0.0121(6) 0.3937(5) 0.0221(14) Uani 1 1 d . . .
O5 O 0.1838(4) 0.7001(4) 1.2547(4) 0.0400(14) Uani 1 1 d . . .
O5W O -0.0726(5) -0.0224(5) 1.1156(4) 0.0429(14) Uani 1 1 d . . .
Mo6 Mo 0.33359(5) 0.79430(5) 1.27768(5) 0.03080(16) Uani 1 1 d . . .
C6 C -0.1774(6) 0.0034(6) 0.4513(5) 0.0237(15) Uani 1 1 d . . .
O6 O 0.3664(5) 0.7521(5) 1.1660(4) 0.0419(14) Uani 1 1 d . . .
C7 C -0.1675(6) -0.2340(6) 0.3608(5) 0.0235(15) Uani 1 1 d . . .
O7 O 0.0804(5) 0.3398(6) 1.2257(4) 0.0497(15) Uani 1 1 d . . .
C8 C -0.3721(6) -0.3955(6) 0.2796(5) 0.0224(14) Uani 1 1 d . . .
O8 O 0.0047(4) 0.3514(4) 0.9545(3) 0.0205(10) Uani 1 1 d . . .
C9 C -0.3592(6) -0.4809(6) 0.3130(6) 0.0320(17) Uani 1 1 d . . .
H9A H -0.2838 -0.4677 0.3489 0.038 Uiso 1 1 calc R . .
O9 O -0.1749(5) 0.7460(4) 1.1053(4) 0.0392(13) Uani 1 1 d . . .
C10 C -0.5689(7) -0.6053(7) 0.2373(6) 0.042(2) Uani 1 1 d . . .
H10A H -0.6363 -0.6765 0.2229 0.050 Uiso 1 1 calc R . .
O10 O -0.1931(4) 0.5986(4) 0.9157(4) 0.0306(11) Uani 1 1 d . . .
O11 O 0.4838(4) 1.0403(4) 1.6347(4) 0.0274(11) Uani 1 1 d . . .
C11 C -0.5786(5) -0.5237(5) 0.2049(5) 0.0184(13) Uani 1 1 d . . .
H11A H -0.6538 -0.5385 0.1672 0.022 Uiso 1 1 calc R . .
O12 O 0.3488(4) 0.8654(4) 1.4449(4) 0.0252(11) Uani 1 1 d . . .
C12 C -0.4856(6) -0.4214(6) 0.2238(5) 0.0277(16) Uani 1 1 d . . .
H12A H -0.4965 -0.3660 0.1992 0.033 Uiso 1 1 calc R . .
O13 O 0.5597(4) 0.8971(4) 1.5337(3) 0.0232(10) Uani 1 1 d . . .
O14 O 0.6865(4) 1.0691(4) 1.7244(4) 0.0346(12) Uani 1 1 d . . .
O15 O 0.4994(5) 0.9518(5) 1.7995(4) 0.0476(15) Uani 1 1 d . . .
O16 O 0.6284(5) 0.8440(5) 1.7128(5) 0.0449(14) Uani 1 1 d . . .
O17 O 0.3955(4) 0.7943(4) 1.6057(4) 0.0315(12) Uani 1 1 d . . .
O18 O -0.3557(5) 0.5242(5) 1.0180(4) 0.0445(14) Uani 1 1 d . . .
O19 O 0.2497(4) 0.6142(4) 1.4343(4) 0.0412(14) Uani 1 1 d . . .
O20 O -0.1692(4) 0.4347(4) 0.9932(3) 0.0211(10) Uani 1 1 d . . .
O21 O -0.1299(4) 0.4261(4) 1.2687(4) 0.0342(12) Uani 1 1 d . . .
O22 O 0.4813(5) 0.6438(4) 1.4885(5) 0.0449(15) Uani 1 1 d . . .
O23 O -0.1565(4) 0.5657(4) 1.1636(3) 0.0256(11) Uani 1 1 d . . .
O24 O -0.1317(4) 0.2821(4) 1.0850(4) 0.0318(12) Uani 1 1 d . . .
O25 O 0.4170(4) 0.7235(4) 1.3419(4) 0.0327(12) Uani 1 1 d . . .
O26 O 0.0232(4) 0.4880(4) 1.1282(3) 0.0217(10) Uani 1 1 d . . .
O27 O -0.3244(4) 0.3303(4) 1.1087(4) 0.0372(13) Uani 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 O27 1.684(5) . ?
Mo1 O21 1.707(5) . ?
Mo1 O24 1.915(5) . ?
Mo1 O23 1.920(4) . ?
Mo1 O20 2.327(4) . ?
Mo1 O26 2.329(4) . ?
Co1 O2W 2.021(5) . ?
Co1 O4W 2.026(5) . ?
Co1 O1 2.078(4) . ?
Co1 N1 2.135(5) . ?
Co1 O3 2.193(5) 2_556 ?
Co1 O3W 2.235(5) . ?
N1 C1 1.325(8) . ?
N1 C5 1.342(8) . ?
O1W Co2 2.115(6) . ?
O1 C6 1.274(8) . ?
C1 C2 1.395(10) . ?
Al1 O8 1.888(4) 2_567 ?
Al1 O8 1.888(4) . ?
Al1 O26 1.895(4) . ?
Al1 O26 1.895(4) 2_567 ?
Al1 O20 1.916(4) . ?
Al1 O20 1.916(4) 2_567 ?
Mo2 O18 1.682(5) . ?
Mo2 O9 1.713(5) . ?
Mo2 O23 1.901(5) . ?
Mo2 O10 1.950(5) . ?
Mo2 O20 2.304(4) . ?
Mo2 O8 2.315(4) 2_567 ?
Co2 O5W 2.041(5) . ?
Co2 O5W 2.041(5) 2_557 ?
Co2 O4 2.088(5) 2_557 ?
Co2 O4 2.088(5) . ?
Co2 O1W 2.115(6) 2_557 ?
C2 C3 1.366(10) . ?
O2 C6 1.233(7) . ?
N2 C7 1.347(8) . ?
N2 C8 1.403(8) . ?
Al2 O12 1.889(4) 2_678 ?
Al2 O12 1.889(4) . ?
Al2 O13 1.890(4) 2_678 ?
Al2 O13 1.890(4) . ?
Al2 O11 1.930(5) 2_678 ?
Al2 O11 1.930(5) . ?
Mo3 O19 1.705(5) . ?
Mo3 O22 1.709(5) . ?
Mo3 O25 1.913(5) . ?
Mo3 O17 1.948(5) . ?
Mo3 O13 2.268(4) . ?
Mo3 O12 2.306(4) . ?
C3 C4 1.396(9) . ?
O3 C7 1.234(8) . ?
O3 Co1 2.193(5) 2_556 ?
N3 C9 1.360(10) . ?
N3 C10 1.377(10) . ?
Mo4 O7 1.687(6) . ?
Mo4 O4 1.708(5) . ?
Mo4 O24 1.929(5) . ?
Mo4 O10 1.935(5) 2_567 ?
Mo4 O26 2.257(4) . ?
Mo4 O8 2.334(4) . ?
C4 C5 1.363(9) . ?
C4 C7 1.514(9) . ?
Mo5 O16 1.691(5) . ?
Mo5 O15 1.698(5) . ?
Mo5 O17 1.930(5) . ?
Mo5 O14 1.939(5) . ?
Mo5 O13 2.301(5) . ?
Mo5 O11 2.302(5) . ?
C5 C6 1.519(8) . ?
O5 Mo6 1.717(5) . ?
Mo6 O6 1.710(5) . ?
Mo6 O14 1.893(5) 2_678 ?
Mo6 O25 1.921(5) . ?
Mo6 O12 2.289(5) . ?
Mo6 O11 2.325(4) 2_678 ?
C8 C9 1.379(9) . ?
C8 C12 1.383(9) . ?
O8 Mo2 2.315(4) 2_567 ?
C10 C11 1.311(10) . ?
O10 Mo4 1.935(5) 2_567 ?
O11 Mo6 2.325(4) 2_678 ?
C11 C12 1.319(9) . ?
O14 Mo6 1.892(5) 2_678 ?

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
O27 Mo1 O21 105.8(2) . . ?
O27 Mo1 O24 97.9(2) . . ?
O21 Mo1 O24 100.3(2) . . ?
O27 Mo1 O23 101.2(2) . . ?
O21 Mo1 O23 98.4(2) . . ?
O24 Mo1 O23 148.4(2) . . ?
O27 Mo1 O20 91.9(2) . . ?
O21 Mo1 O20 161.5(2) . . ?
O24 Mo1 O20 82.37(18) . . ?
O23 Mo1 O20 72.11(17) . . ?
O27 Mo1 O26 157.1(2) . . ?
O21 Mo1 O26 96.0(2) . . ?
O24 Mo1 O26 70.77(18) . . ?
O23 Mo1 O26 82.17(17) . . ?
O20 Mo1 O26 67.40(15) . . ?
O2W Co1 O4W 96.7(2) . . ?
O2W Co1 O1 167.4(2) . . ?
O4W Co1 O1 92.7(2) . . ?
O2W Co1 N1 95.7(2) . . ?
O4W Co1 N1 162.9(2) . . ?
O1 Co1 N1 76.99(18) . . ?
O2W Co1 O3 84.4(2) . 2_556 ?
O4W Co1 O3 83.1(2) . 2_556 ?
O1 Co1 O3 105.14(19) . 2_556 ?
N1 Co1 O3 86.44(19) . 2_556 ?
O2W Co1 O3W 87.3(2) . . ?
O4W Co1 O3W 89.0(2) . . ?
O1 Co1 O3W 84.50(19) . . ?
N1 Co1 O3W 103.4(2) . . ?
O3 Co1 O3W 167.71(18) 2_556 . ?
C1 N1 C5 119.0(6) . . ?
C1 N1 Co1 126.0(4) . . ?
C5 N1 Co1 114.5(4) . . ?
C6 O1 Co1 118.1(4) . . ?
N1 C1 C2 121.4(6) . . ?
O8 Al1 O8 179.998(2) 2_567 . ?
O8 Al1 O26 94.61(19) 2_567 . ?
O8 Al1 O26 85.38(19) . . ?
O8 Al1 O26 85.39(19) 2_567 2_567 ?
O8 Al1 O26 94.62(19) . 2_567 ?
O26 Al1 O26 179.999(2) . 2_567 ?
O8 Al1 O20 85.33(18) 2_567 . ?
O8 Al1 O20 94.67(18) . . ?
O26 Al1 O20 85.37(18) . . ?
O26 Al1 O20 94.64(18) 2_567 . ?
O8 Al1 O20 94.67(18) 2_567 2_567 ?
O8 Al1 O20 85.33(18) . 2_567 ?
O26 Al1 O20 94.63(18) . 2_567 ?
O26 Al1 O20 85.37(18) 2_567 2_567 ?
O20 Al1 O20 179.999(1) . 2_567 ?
O18 Mo2 O9 105.6(3) . . ?
O18 Mo2 O23 101.5(2) . . ?
O9 Mo2 O23 100.3(2) . . ?
O18 Mo2 O10 96.0(2) . . ?
O9 Mo2 O10 99.4(2) . . ?
O23 Mo2 O10 148.96(18) . . ?
O18 Mo2 O20 94.7(2) . . ?
O9 Mo2 O20 159.6(2) . . ?
O23 Mo2 O20 72.97(17) . . ?
O10 Mo2 O20 80.29(18) . . ?
O18 Mo2 O8 159.9(2) . 2_567 ?
O9 Mo2 O8 92.5(2) . 2_567 ?
O23 Mo2 O8 83.55(17) . 2_567 ?
O10 Mo2 O8 71.80(17) . 2_567 ?
O20 Mo2 O8 67.87(14) . 2_567 ?
O5W Co2 O5W 180.000(2) . 2_557 ?
O5W Co2 O4 89.7(2) . 2_557 ?
O5W Co2 O4 90.3(2) 2_557 2_557 ?
O5W Co2 O4 90.3(2) . . ?
O5W Co2 O4 89.7(2) 2_557 . ?
O4 Co2 O4 180.0(3) 2_557 . ?
O5W Co2 O1W 91.8(2) . . ?
O5W Co2 O1W 88.2(2) 2_557 . ?
O4 Co2 O1W 90.3(2) 2_557 . ?
O4 Co2 O1W 89.7(2) . . ?
O5W Co2 O1W 88.2(2) . 2_557 ?
O5W Co2 O1W 91.8(2) 2_557 2_557 ?
O4 Co2 O1W 89.7(2) 2_557 2_557 ?
O4 Co2 O1W 90.3(2) . 2_557 ?
O1W Co2 O1W 179.999(1) . 2_557 ?
C3 C2 C1 119.2(6) . . ?
C7 N2 C8 126.5(6) . . ?
O12 Al2 O12 179.999(1) 2_678 . ?
O12 Al2 O13 85.50(19) 2_678 2_678 ?
O12 Al2 O13 94.50(19) . 2_678 ?
O12 Al2 O13 94.50(19) 2_678 . ?
O12 Al2 O13 85.50(19) . . ?
O13 Al2 O13 179.999(4) 2_678 . ?
O12 Al2 O11 95.04(19) 2_678 2_678 ?
O12 Al2 O11 84.96(19) . 2_678 ?
O13 Al2 O11 84.88(19) 2_678 2_678 ?
O13 Al2 O11 95.11(19) . 2_678 ?
O12 Al2 O11 84.96(19) 2_678 . ?
O12 Al2 O11 95.04(19) . . ?
O13 Al2 O11 95.12(19) 2_678 . ?
O13 Al2 O11 84.89(19) . . ?
O11 Al2 O11 180.000(3) 2_678 . ?
O19 Mo3 O22 104.9(3) . . ?
O19 Mo3 O25 100.0(2) . . ?
O22 Mo3 O25 98.7(3) . . ?
O19 Mo3 O17 95.0(2) . . ?
O22 Mo3 O17 101.3(3) . . ?
O25 Mo3 O17 150.9(2) . . ?
O19 Mo3 O13 160.1(2) . . ?
O22 Mo3 O13 93.1(2) . . ?
O25 Mo3 O13 85.38(18) . . ?
O17 Mo3 O13 72.76(17) . . ?
O19 Mo3 O12 94.9(2) . . ?
O22 Mo3 O12 159.5(2) . . ?
O25 Mo3 O12 72.38(18) . . ?
O17 Mo3 O12 81.69(19) . . ?
O13 Mo3 O12 68.22(16) . . ?
C2 C3 C4 119.2(6) . . ?
C7 O3 Co1 140.6(4) . 2_556 ?
C9 N3 C10 120.3(7) . . ?
O7 Mo4 O4 106.1(3) . . ?
O7 Mo4 O24 100.8(2) . . ?
O4 Mo4 O24 97.1(2) . . ?
O7 Mo4 O10 99.1(2) . 2_567 ?
O4 Mo4 O10 99.8(2) . 2_567 ?
O24 Mo4 O10 149.1(2) . 2_567 ?
O7 Mo4 O26 93.9(2) . . ?
O4 Mo4 O26 159.0(2) . . ?
O24 Mo4 O26 72.21(17) . . ?
O10 Mo4 O26 83.14(18) 2_567 . ?
O7 Mo4 O8 160.0(2) . . ?
O4 Mo4 O8 93.1(2) . . ?
O24 Mo4 O8 81.90(18) . . ?
O10 Mo4 O8 71.60(18) 2_567 . ?
O26 Mo4 O8 67.91(15) . . ?
C5 C4 C3 118.1(6) . . ?
C5 C4 C7 125.2(6) . . ?
C3 C4 C7 116.7(6) . . ?
Mo4 O4 Co2 166.8(4) . . ?
O16 Mo5 O15 105.8(3) . . ?
O16 Mo5 O17 101.7(2) . . ?
O15 Mo5 O17 98.3(2) . . ?
O16 Mo5 O14 95.5(2) . . ?
O15 Mo5 O14 100.4(2) . . ?
O17 Mo5 O14 150.0(2) . . ?
O16 Mo5 O13 94.2(2) . . ?
O15 Mo5 O13 159.4(2) . . ?
O17 Mo5 O13 72.31(18) . . ?
O14 Mo5 O13 82.13(19) . . ?
O16 Mo5 O11 159.0(2) . . ?
O15 Mo5 O11 93.1(2) . . ?
O17 Mo5 O11 84.29(18) . . ?
O14 Mo5 O11 71.46(19) . . ?
O13 Mo5 O11 68.14(16) . . ?
N1 C5 C4 123.1(6) . . ?
N1 C5 C6 114.1(6) . . ?
C4 C5 C6 122.7(6) . . ?
O6 Mo6 O5 104.3(3) . . ?
O6 Mo6 O14 100.8(2) . 2_678 ?
O5 Mo6 O14 98.3(2) . 2_678 ?
O6 Mo6 O25 95.7(2) . . ?
O5 Mo6 O25 102.8(2) . . ?
O14 Mo6 O25 149.1(2) 2_678 . ?
O6 Mo6 O12 163.1(2) . . ?
O5 Mo6 O12 90.4(2) . . ?
O14 Mo6 O12 84.9(2) 2_678 . ?
O25 Mo6 O12 72.64(18) . . ?
O6 Mo6 O11 98.5(2) . 2_678 ?
O5 Mo6 O11 156.5(2) . 2_678 ?
O14 Mo6 O11 71.69(19) 2_678 2_678 ?
O25 Mo6 O11 80.18(19) . 2_678 ?
O12 Mo6 O11 67.99(16) . 2_678 ?
O2 C6 O1 125.9(6) . . ?
O2 C6 C5 118.2(6) . . ?
O1 C6 C5 115.8(5) . . ?
O3 C7 N2 124.2(6) . . ?
O3 C7 C4 120.5(6) . . ?
N2 C7 C4 115.2(6) . . ?
C9 C8 C12 117.8(6) . . ?
C9 C8 N2 125.2(6) . . ?
C12 C8 N2 117.0(6) . . ?
Al1 O8 Mo2 103.65(17) . 2_567 ?
Al1 O8 Mo4 102.04(18) . . ?
Mo2 O8 Mo4 92.12(15) 2_567 . ?
N3 C9 C8 119.4(7) . . ?
C11 C10 N3 119.3(7) . . ?
Mo4 O10 Mo2 119.0(2) 2_567 . ?
Al2 O11 Mo5 102.78(19) . . ?
Al2 O11 Mo6 102.16(18) . 2_678 ?
Mo5 O11 Mo6 92.10(17) . 2_678 ?
C10 C11 C12 122.4(6) . . ?
Al2 O12 Mo6 104.9(2) . . ?
Al2 O12 Mo3 102.42(19) . . ?
Mo6 O12 Mo3 91.31(15) . . ?
C11 C12 C8 120.8(7) . . ?
Al2 O13 Mo3 103.77(19) . . ?
Al2 O13 Mo5 104.15(18) . . ?
Mo3 O13 Mo5 92.64(16) . . ?
Mo6 O14 Mo5 120.8(2) 2_678 . ?
Mo5 O17 Mo3 116.9(2) . . ?
Al1 O20 Mo2 103.14(18) . . ?
Al1 O20 Mo1 103.32(18) . . ?
Mo2 O20 Mo1 90.62(16) . . ?
Mo2 O23 Mo1 119.0(2) . . ?
Mo1 O24 Mo4 118.8(2) . . ?
Mo3 O25 Mo6 118.0(2) . . ?
Al1 O26 Mo4 104.6(2) . . ?
Al1 O26 Mo1 103.91(18) . . ?
Mo4 O26 Mo1 92.29(15) . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        27.59
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         2.338
_refine_diff_density_min         -2.156
_refine_diff_density_rms         0.201

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 1.000 1.000 213 82 ' '
2 0.333 0.400 0.417 7 8 ' '
3 0.667 0.600 0.583 7 8 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1833817'
loop_
_audit_author_name
_audit_author_address
song
;bohai university
China
;
_audit_update_record             
;
2018-03-31 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT201_1                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          2 Report
RESPONSE: This is due to disordered atoms present in the assymmetric unit for which isotropic refinements were done.
;


_vrf_PLAT430_1                   
;
PROBLEM: Short Inter D...A Contact  O1       ..O23              2.73 Ang.  
RESPONSE: There should be a strong hydrogen bond between the two atoms.
;

_vrf_PLAT990_1                   
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...          ! Note 
RESPONSE: This is due to the disordered solvent was accounted for using the program squeeze.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H60 Cr2 Mo12 N6 O70 Zn4'
_chemical_formula_weight         3069.54

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'
Cr Cr 0.3209 0.6236 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   15.0632(7)
_cell_length_b                   11.1922(6)
_cell_length_c                   24.2976(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.0590(10)
_cell_angle_gamma                90.00
_cell_volume                     3916.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4601
_cell_measurement_theta_min      1.15
_cell_measurement_theta_max      26.800

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            PINK
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2956
_exptl_absorpt_coefficient_mu    3.437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.603
_exptl_absorpt_correction_T_max  0.685
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25202
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         26.80
_reflns_number_total             8368
_reflns_number_gt                6112
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1255P)²+25.2511P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8368
_refine_ls_number_parameters     509
_refine_ls_number_restraints     1252
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0637
_refine_ls_wR_factor_ref         0.2128
_refine_ls_wR_factor_gt          0.1997
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.045
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.29662(5) 0.44551(7) 0.35197(3) 0.01549(19) Uani 1 1 d . . .
Zn1 Zn -0.17225(8) 0.41025(12) 0.38199(5) 0.0275(3) Uani 1 1 d . . .
Cr1 Cr 0.15665(9) 0.21150(12) 0.33565(5) 0.0120(3) Uani 1 1 d . . .
C1 C -0.0318(7) 0.3576(9) 0.4910(4) 0.0227(14) Uani 1 1 d U . .
O1 O 0.1043(5) 0.3371(7) 0.4616(3) 0.0318(14) Uani 1 1 d U . .
N1 N -0.1229(6) 0.3762(8) 0.4714(4) 0.0253(13) Uani 1 1 d U . .
O1W O 0.4664(11) 0.4862(14) 0.5804(6) 0.042(4) Uiso 0.547(16) 1 d PU A 1
O1W' O 0.4785(11) 0.4980(15) 0.5298(7) 0.031(3) Uiso 0.453(16) 1 d PU . 2
Mo2 Mo 0.09061(5) 0.44944(7) 0.25220(3) 0.0172(2) Uani 1 1 d . . .
Zn2 Zn 0.54077(15) 0.3858(2) 0.53675(9) 0.0759(6) Uani 1 1 d U . .
C2 C 0.0139(7) 0.3417(9) 0.5493(4) 0.0237(14) Uani 1 1 d U . .
O2 O -0.0298(5) 0.3801(6) 0.3948(3) 0.0256(12) Uani 1 1 d U . .
N2 N 0.1395(6) 0.2013(8) 0.5693(4) 0.0274(13) Uani 1 1 d U . .
H2A H 0.0939 0.1521 0.5575 0.033 Uiso 1 1 calc R . .
O2W O 0.6084(6) 0.2866(10) 0.4859(4) 0.060(2) Uani 1 1 d U A .
Mo3 Mo 0.21669(6) -0.02400(7) 0.42403(3) 0.0208(2) Uani 1 1 d . . .
N3 N 0.3873(6) 0.1571(8) 0.5931(3) 0.0268(14) Uani 1 1 d U . .
O3 O 0.1725(5) 0.3964(7) 0.5946(3) 0.0310(13) Uani 1 1 d U . .
C3 C -0.0398(7) 0.3458(9) 0.5872(4) 0.0249(15) Uani 1 1 d U . .
H3A H -0.0118 0.3371 0.6266 0.030 Uiso 1 1 calc R . .
O3W O 0.5600(5) 0.2502(8) 0.6034(4) 0.0440(15) Uani 1 1 d U A .
Mo4 Mo 0.36111(5) 0.20436(7) 0.43529(3) 0.0176(2) Uani 1 1 d . . .
C4 C -0.1350(7) 0.3629(9) 0.5664(4) 0.0266(16) Uani 1 1 d U . .
H4A H -0.1716 0.3632 0.5912 0.032 Uiso 1 1 calc R . .
O4 O 0.0486(4) 0.3207(5) 0.3123(2) 0.0155(10) Uani 1 1 d U . .
O4W O -0.3110(5) 0.4239(8) 0.3766(4) 0.0418(19) Uani 1 1 d U . .
Mo5 Mo -0.05015(5) 0.21573(8) 0.23706(3) 0.0202(2) Uani 1 1 d . . .
C5 C -0.1740(7) 0.3792(9) 0.5083(4) 0.0252(16) Uani 1 1 d U . .
H5A H -0.2375 0.3927 0.4941 0.030 Uiso 1 1 calc R . .
O5 O 0.2084(4) 0.3151(6) 0.2868(2) 0.0164(11) Uani 1 1 d U . .
O5W O -0.1935(5) 0.2340(7) 0.3469(3) 0.0315(15) Uani 1 1 d U . .
Mo6 Mo 0.01014(6) -0.01692(7) 0.32525(4) 0.0225(2) Uani 1 1 d . . .
C6 C 0.0184(7) 0.3577(9) 0.4457(4) 0.0226(13) Uani 1 1 d U . .
O6 O 0.2633(4) 0.1023(6) 0.3616(3) 0.0176(11) Uani 1 1 d U A .
O6W O -0.1879(6) 0.4808(7) 0.3012(3) 0.0390(18) Uani 1 1 d U . .
C7 C 0.1164(7) 0.3192(9) 0.5714(4) 0.0241(14) Uani 1 1 d U . .
O7 O 0.4512(5) 0.1124(7) 0.4370(3) 0.0321(16) Uani 1 1 d U A .
C8 C 0.2293(7) 0.1511(9) 0.5843(4) 0.0268(14) Uani 1 1 d U . .
O8 O 0.0806(4) 0.1049(6) 0.2754(3) 0.0172(11) Uani 1 1 d U . .
C9 C 0.3048(7) 0.2133(9) 0.5812(4) 0.0255(14) Uani 1 1 d U . .
H9A H 0.2998 0.2937 0.5711 0.031 Uiso 1 1 calc R . .
O9 O -0.0339(6) -0.1142(7) 0.2710(3) 0.0405(18) Uani 1 1 d U . .
O10 O -0.0023(5) 0.5391(7) 0.2484(3) 0.0340(16) Uani 1 1 d U . .
C10 C 0.3975(8) 0.0390(10) 0.6064(4) 0.0292(17) Uani 1 1 d U . .
H10A H 0.4554 0.0027 0.6145 0.035 Uiso 1 1 calc R . .
O11 O 0.3050(5) -0.1228(7) 0.4287(3) 0.0348(16) Uani 1 1 d U . .
C11 C 0.3230(8) -0.0236(10) 0.6076(5) 0.0318(17) Uani 1 1 d U . .
H11A H 0.3287 -0.1052 0.6150 0.038 Uiso 1 1 calc R . .
C12 C 0.2383(8) 0.0299(10) 0.5983(5) 0.0313(16) Uani 1 1 d U . .
H12A H 0.1873 -0.0138 0.6012 0.038 Uiso 1 1 calc R . .
O12 O 0.3328(5) 0.5317(6) 0.4137(3) 0.0231(13) Uiso 1 1 d U . .
O13 O 0.1326(5) -0.0831(6) 0.3524(3) 0.0237(12) Uani 1 1 d U . .
O14 O 0.3492(5) 0.5048(7) 0.3045(3) 0.0292(15) Uani 1 1 d U . .
O15 O 0.2827(5) 0.1090(6) 0.4665(3) 0.0256(11) Uani 1 1 d U A .
O16 O -0.0341(5) -0.0576(7) 0.3795(3) 0.0361(17) Uani 1 1 d U . .
O17 O -0.0859(5) 0.1183(7) 0.1803(3) 0.0325(16) Uani 1 1 d U . .
O18 O 0.1632(5) -0.0721(7) 0.4728(3) 0.0334(16) Uani 1 1 d U . .
O19 O -0.1403(5) 0.3124(7) 0.2311(3) 0.0297(15) Uani 1 1 d U . .
O20 O 0.1748(4) 0.5121(6) 0.3233(3) 0.0186(11) Uani 1 1 d U . .
O21 O 0.3759(4) 0.3088(6) 0.3745(3) 0.0199(11) Uani 1 1 d U A .
O22 O 0.0326(4) 0.3117(6) 0.2077(3) 0.0211(12) Uani 1 1 d U . .
O23 O 0.2265(4) 0.3154(5) 0.3985(2) 0.0163(10) Uani 1 1 d U A .
O24 O -0.0677(4) 0.1236(6) 0.2999(3) 0.0227(12) Uani 1 1 d U . .
O25 O 0.1404(5) 0.5052(7) 0.2035(3) 0.0312(16) Uani 1 1 d U . .
O26 O 0.1061(4) 0.1186(6) 0.3883(3) 0.0178(11) Uani 1 1 d U . .
O27 O 0.4042(6) 0.2984(7) 0.4932(3) 0.0358(12) Uani 1 1 d U A .


_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 O14 1.713(7) . ?
Mo1 O12 1.731(7) . ?
Mo1 O20 1.913(6) . ?
Mo1 O21 1.919(6) . ?
Mo1 O5 2.273(6) . ?
Mo1 O23 2.284(6) . ?
Zn1 O4W 2.061(8) . ?
Zn1 O6W 2.064(8) . ?
Zn1 O2 2.104(7) . ?
Zn1 N1 2.113(8) . ?
Zn1 O5W 2.136(8) . ?
Zn1 O3 2.238(8) 3_566 ?
Cr1 O23 1.962(6) . ?
Cr1 O26 1.967(6) . ?
Cr1 O6 1.969(6) . ?
Cr1 O8 1.975(6) . ?
Cr1 O5 1.975(6) . ?
Cr1 O4 1.980(6) . ?
C1 N1 1.331(13) . ?
C1 C2 1.395(14) . ?
C1 C6 1.506(12) . ?
O1 C6 1.259(12) . ?
N1 C5 1.341(12) . ?
O1W Zn2 2.084(16) . ?
O1W' Zn2 1.547(17) . ?
O1W' O1W' 1.75(3) 3_666 ?
O1W' Zn2 2.029(16) 3_666 ?
Mo2 O25 1.695(7) . ?
Mo2 O10 1.702(7) . ?
Mo2 O22 1.938(7) . ?
Mo2 O20 1.948(6) . ?
Mo2 O4 2.270(6) . ?
Mo2 O5 2.289(6) . ?
Zn2 O1W' 2.029(16) 3_666 ?
Zn2 O2W 2.130(10) . ?
Zn2 O12 2.141(7) 3_666 ?
Zn2 O3W 2.175(10) . ?
Zn2 O27 2.243(9) . ?
Zn2 Zn2 3.154(5) 3_666 ?
C2 C3 1.393(13) . ?
C2 C7 1.500(13) . ?
O2 C6 1.263(11) . ?
N2 C7 1.369(13) . ?
N2 C8 1.410(13) . ?
Mo3 O18 1.704(7) . ?
Mo3 O11 1.708(7) . ?
Mo3 O15 1.915(7) . ?
Mo3 O13 1.943(7) . ?
Mo3 O26 2.287(6) . ?
Mo3 O6 2.328(6) . ?
N3 C9 1.347(13) . ?
N3 C10 1.358(14) . ?
O3 C7 1.224(12) . ?
O3 Zn1 2.238(8) 3_566 ?
C3 C4 1.386(14) . ?
Mo4 O7 1.694(7) . ?
Mo4 O27 1.724(8) . ?
Mo4 O15 1.906(7) . ?
Mo4 O21 1.947(6) . ?
Mo4 O6 2.266(6) . ?
Mo4 O23 2.322(6) . ?
C4 C5 1.374(14) . ?
O4 Mo5 2.310(6) . ?
Mo5 O19 1.709(7) . ?
Mo5 O17 1.716(7) . ?
Mo5 O24 1.923(6) . ?
Mo5 O22 1.933(6) . ?
Mo5 O8 2.282(6) . ?
Mo6 O9 1.687(7) . ?
Mo6 O16 1.705(7) . ?
Mo6 O13 1.917(7) . ?
Mo6 O24 1.950(7) . ?
Mo6 O8 2.282(6) . ?
Mo6 O26 2.331(6) . ?
C8 C9 1.354(14) . ?
C8 C12 1.395(14) . ?
C10 C11 1.331(15) . ?
C11 C12 1.367(15) . ?
O12 Zn2 2.141(7) 3_666 ?

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
O14 Mo1 O12 106.1(3) . . ?
O14 Mo1 O20 100.8(3) . . ?
O12 Mo1 O20 97.1(3) . . ?
O14 Mo1 O21 97.4(3) . . ?
O12 Mo1 O21 100.7(3) . . ?
O20 Mo1 O21 149.9(3) . . ?
O14 Mo1 O5 94.1(3) . . ?
O12 Mo1 O5 158.7(3) . . ?
O20 Mo1 O5 72.2(2) . . ?
O21 Mo1 O5 82.8(3) . . ?
O14 Mo1 O23 162.4(3) . . ?
O12 Mo1 O23 90.0(3) . . ?
O20 Mo1 O23 84.0(2) . . ?
O21 Mo1 O23 71.9(2) . . ?
O5 Mo1 O23 71.0(2) . . ?
O4W Zn1 O6W 94.6(3) . . ?
O4W Zn1 O2 173.2(3) . . ?
O6W Zn1 O2 91.6(3) . . ?
O4W Zn1 N1 97.1(3) . . ?
O6W Zn1 N1 162.5(3) . . ?
O2 Zn1 N1 77.5(3) . . ?
O4W Zn1 O5W 90.7(3) . . ?
O6W Zn1 O5W 90.7(3) . . ?
O2 Zn1 O5W 86.4(3) . . ?
N1 Zn1 O5W 102.1(3) . . ?
O4W Zn1 O3 82.4(3) . 3_566 ?
O6W Zn1 O3 82.1(3) . 3_566 ?
O2 Zn1 O3 101.3(3) . 3_566 ?
N1 Zn1 O3 86.5(3) . 3_566 ?
O5W Zn1 O3 169.5(3) . 3_566 ?
O23 Cr1 O26 91.6(3) . . ?
O23 Cr1 O6 85.3(3) . . ?
O26 Cr1 O6 84.2(3) . . ?
O23 Cr1 O8 176.2(2) . . ?
O26 Cr1 O8 84.9(3) . . ?
O6 Cr1 O8 95.9(3) . . ?
O23 Cr1 O5 84.5(2) . . ?
O26 Cr1 O5 175.7(3) . . ?
O6 Cr1 O5 97.4(3) . . ?
O8 Cr1 O5 98.9(2) . . ?
O23 Cr1 O4 93.7(3) . . ?
O26 Cr1 O4 94.0(3) . . ?
O6 Cr1 O4 178.0(2) . . ?
O8 Cr1 O4 84.9(3) . . ?
O5 Cr1 O4 84.3(2) . . ?
N1 C1 C2 122.2(9) . . ?
N1 C1 C6 115.2(8) . . ?
C2 C1 C6 122.6(9) . . ?
C1 N1 C5 119.9(8) . . ?
C1 N1 Zn1 114.2(6) . . ?
C5 N1 Zn1 125.8(7) . . ?
Zn2 O1W' O1W' 75.6(11) . 3_666 ?
Zn2 O1W' Zn2 123.2(9) . 3_666 ?
O1W' O1W' Zn2 47.6(8) 3_666 3_666 ?
O25 Mo2 O10 105.7(4) . . ?
O25 Mo2 O22 97.1(3) . . ?
O10 Mo2 O22 102.1(3) . . ?
O25 Mo2 O20 100.3(3) . . ?
O10 Mo2 O20 98.5(3) . . ?
O22 Mo2 O20 148.2(3) . . ?
O25 Mo2 O4 161.2(3) . . ?
O10 Mo2 O4 91.7(3) . . ?
O22 Mo2 O4 71.8(2) . . ?
O20 Mo2 O4 83.7(2) . . ?
O25 Mo2 O5 92.5(3) . . ?
O10 Mo2 O5 160.6(3) . . ?
O22 Mo2 O5 81.7(3) . . ?
O20 Mo2 O5 71.2(2) . . ?
O4 Mo2 O5 71.3(2) . . ?
O1W' Zn2 O1W' 56.8(9) . 3_666 ?
O1W' Zn2 O1W 38.5(7) . . ?
O1W' Zn2 O1W 95.0(6) 3_666 . ?
O1W' Zn2 O2W 137.6(7) . . ?
O1W' Zn2 O2W 81.5(6) 3_666 . ?
O1W Zn2 O2W 175.4(5) . . ?
O1W' Zn2 O12 97.0(7) . 3_666 ?
O1W' Zn2 O12 93.9(5) 3_666 3_666 ?
O1W Zn2 O12 90.2(5) . 3_666 ?
O2W Zn2 O12 93.0(3) . 3_666 ?
O1W' Zn2 O3W 126.2(6) . . ?
O1W' Zn2 O3W 175.6(5) 3_666 . ?
O1W Zn2 O3W 88.4(5) . . ?
O2W Zn2 O3W 95.0(4) . . ?
O12 Zn2 O3W 88.9(3) 3_666 . ?
O1W' Zn2 O27 82.0(7) . . ?
O1W' Zn2 O27 90.4(5) 3_666 . ?
O1W Zn2 O27 85.4(5) . . ?
O2W Zn2 O27 91.6(3) . . ?
O12 Zn2 O27 174.1(3) 3_666 . ?
O3W Zn2 O27 87.2(3) . . ?
O1W' Zn2 Zn2 32.6(6) . 3_666 ?
O1W' Zn2 Zn2 24.2(5) 3_666 3_666 ?
O1W Zn2 Zn2 70.9(4) . 3_666 ?
O2W Zn2 Zn2 105.5(3) . 3_666 ?
O12 Zn2 Zn2 95.9(2) 3_666 3_666 ?
O3W Zn2 Zn2 158.7(2) . 3_666 ?
O27 Zn2 Zn2 86.3(2) . 3_666 ?
C3 C2 C1 117.3(9) . . ?
C3 C2 C7 120.4(9) . . ?
C1 C2 C7 122.3(8) . . ?
C6 O2 Zn1 116.4(6) . . ?
C7 N2 C8 127.5(9) . . ?
O18 Mo3 O11 105.5(4) . . ?
O18 Mo3 O15 98.5(3) . . ?
O11 Mo3 O15 101.3(3) . . ?
O18 Mo3 O13 101.4(3) . . ?
O11 Mo3 O13 97.4(3) . . ?
O15 Mo3 O13 147.8(3) . . ?
O18 Mo3 O26 92.5(3) . . ?
O11 Mo3 O26 160.7(3) . . ?
O15 Mo3 O26 82.4(3) . . ?
O13 Mo3 O26 71.7(3) . . ?
O18 Mo3 O6 160.0(3) . . ?
O11 Mo3 O6 93.4(3) . . ?
O15 Mo3 O6 70.8(2) . . ?
O13 Mo3 O6 82.2(2) . . ?
O26 Mo3 O6 69.8(2) . . ?
C9 N3 C10 122.6(9) . . ?
C7 O3 Zn1 138.3(7) . 3_566 ?
C4 C3 C2 120.1(9) . . ?
O7 Mo4 O27 104.1(4) . . ?
O7 Mo4 O15 103.6(3) . . ?
O27 Mo4 O15 98.4(3) . . ?
O7 Mo4 O21 96.6(3) . . ?
O27 Mo4 O21 98.8(3) . . ?
O15 Mo4 O21 149.3(3) . . ?
O7 Mo4 O6 92.5(3) . . ?
O27 Mo4 O6 162.6(3) . . ?
O15 Mo4 O6 72.4(3) . . ?
O21 Mo4 O6 84.0(2) . . ?
O7 Mo4 O23 159.7(3) . . ?
O27 Mo4 O23 93.7(3) . . ?
O15 Mo4 O23 83.1(3) . . ?
O21 Mo4 O23 70.6(2) . . ?
O6 Mo4 O23 71.0(2) . . ?
C5 C4 C3 118.6(9) . . ?
Cr1 O4 Mo2 102.4(2) . . ?
Cr1 O4 Mo5 101.4(3) . . ?
Mo2 O4 Mo5 92.9(2) . . ?
O19 Mo5 O17 106.3(4) . . ?
O19 Mo5 O24 96.7(3) . . ?
O17 Mo5 O24 102.3(3) . . ?
O19 Mo5 O22 101.5(3) . . ?
O17 Mo5 O22 98.1(3) . . ?
O24 Mo5 O22 147.6(3) . . ?
O19 Mo5 O8 161.5(3) . . ?
O17 Mo5 O8 90.7(3) . . ?
O24 Mo5 O8 71.8(2) . . ?
O22 Mo5 O8 83.1(3) . . ?
O19 Mo5 O4 93.2(3) . . ?
O17 Mo5 O4 159.4(3) . . ?
O24 Mo5 O4 81.5(2) . . ?
O22 Mo5 O4 71.0(2) . . ?
O8 Mo5 O4 71.1(2) . . ?
N1 C5 C4 121.8(9) . . ?
Cr1 O5 Mo1 102.2(2) . . ?
Cr1 O5 Mo2 101.9(2) . . ?
Mo1 O5 Mo2 93.8(2) . . ?
O9 Mo6 O16 106.2(4) . . ?
O9 Mo6 O13 97.9(4) . . ?
O16 Mo6 O13 100.7(3) . . ?
O9 Mo6 O24 102.2(3) . . ?
O16 Mo6 O24 97.2(3) . . ?
O13 Mo6 O24 148.1(3) . . ?
O9 Mo6 O8 96.2(3) . . ?
O16 Mo6 O8 156.7(3) . . ?
O13 Mo6 O8 82.2(3) . . ?
O24 Mo6 O8 71.4(2) . . ?
O9 Mo6 O26 163.4(3) . . ?
O16 Mo6 O26 88.5(3) . . ?
O13 Mo6 O26 71.1(2) . . ?
O24 Mo6 O26 83.3(2) . . ?
O8 Mo6 O26 70.4(2) . . ?
O1 C6 O2 125.5(8) . . ?
O1 C6 C1 117.9(8) . . ?
O2 C6 C1 116.6(8) . . ?
Cr1 O6 Mo4 102.7(3) . . ?
Cr1 O6 Mo3 102.2(2) . . ?
Mo4 O6 Mo3 92.4(2) . . ?
O3 C7 N2 123.3(9) . . ?
O3 C7 C2 123.1(9) . . ?
N2 C7 C2 113.2(9) . . ?
C9 C8 C12 119.3(10) . . ?
C9 C8 N2 122.6(10) . . ?
C12 C8 N2 117.8(9) . . ?
Cr1 O8 Mo5 102.6(3) . . ?
Cr1 O8 Mo6 103.1(3) . . ?
Mo5 O8 Mo6 93.5(2) . . ?
N3 C9 C8 119.1(10) . . ?
C11 C10 N3 118.7(10) . . ?
C10 C11 C12 121.2(11) . . ?
C11 C12 C8 119.0(10) . . ?
Mo1 O12 Zn2 136.8(4) . 3_666 ?
Mo6 O13 Mo3 119.1(3) . . ?
Mo4 O15 Mo3 120.4(3) . . ?
Mo1 O20 Mo2 119.2(3) . . ?
Mo1 O21 Mo4 119.7(3) . . ?
Mo5 O22 Mo2 118.1(3) . . ?
Cr1 O23 Mo1 102.2(2) . . ?
Cr1 O23 Mo4 101.0(3) . . ?
Mo1 O23 Mo4 93.0(2) . . ?
Mo5 O24 Mo6 118.3(3) . . ?
Cr1 O26 Mo3 103.8(3) . . ?
Cr1 O26 Mo6 101.6(3) . . ?
Mo3 O26 Mo6 92.2(2) . . ?
Mo4 O27 Zn2 136.4(4) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.80
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.441
_refine_diff_density_min         -1.535
_refine_diff_density_rms         0.299


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.972 0.100 0.467 7 5 ' '
2 0.669 0.222 0.225 18 9 ' '
3 0.029 0.253 0.834 17 10 ' '
4 0.529 0.247 0.334 17 10 ' '
5 0.813 0.240 0.717 21 9 ' '
6 0.169 0.278 0.725 18 9 ' '
7 0.313 0.260 0.217 21 9 ' '
8 0.472 0.400 0.967 7 5 ' '
9 0.528 0.600 0.033 7 5 ' '
10 0.831 0.722 0.275 18 9 ' '
11 0.471 0.753 0.666 17 10 ' '
12 0.971 0.747 0.166 17 10 ' '
13 0.687 0.740 0.783 22 9 ' '
14 0.331 0.778 0.775 18 9 ' '
15 0.187 0.760 0.283 22 9 ' '
16 0.028 0.900 0.533 7 5 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1833816'
loop_
_audit_author_name
_audit_author_address
song
;bohai university
China
;
_audit_update_record             
;
2018-03-30 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_CHEMW03_1                   
;
PROBLEM: WARNING: The ratio of given/expected molecular weight as
RESPONSE: The formula including the solvent atoms estimated by squeeze (also affecting the calculated molecular weight and density), which resulting in the problem.
;


_vrf_PLAT201_1                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          1 Report
RESPONSE: The disordered water atoms were refined with isotropic displacement parameters.
;


_vrf_PLAT430_1                   
;
PROBLEM: Short Inter D...A Contact  O4W      ..O7               2.84 Ang.  
RESPONSE:  There should be a strong hydrogen bond between the two atoms.
;


_vrf_PLAT990_1                   
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...          ! Note 
RESPONSE: This is due to the disordered solvent was accounted for using the program squeeze.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H46 Al Cu3 Mo6 N6 O42'
_chemical_formula_weight         1883.91

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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

loop_
_symmetry_equiv_pos_as_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                   26.252(3)
_cell_length_b                   9.8285(10)
_cell_length_c                   25.469(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.799(5)
_cell_angle_gamma                90.00
_cell_volume                     5813.0(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2876
_cell_measurement_theta_min      1.08
_cell_measurement_theta_max      25.290

_exptl_crystal_description       block
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.153
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3680
_exptl_absorpt_coefficient_mu    2.447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.666
_exptl_absorpt_correction_T_max  0.710
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16663
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         25.29
_reflns_number_total             5279
_reflns_number_gt                3975
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5279
_refine_ls_number_parameters     343
_refine_ls_number_restraints     834
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.1601
_refine_ls_wR_factor_gt          0.1497
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.096
_refine_ls_shift/su_mean         0.004

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo -0.11533(3) 0.19571(6) -0.03862(3) 0.02397(19) Uani 1 1 d . . .
Cu1 Cu -0.21435(4) -0.27417(10) -0.10965(4) 0.0301(2) Uani 1 1 d . . .
Al1 Al 0.0000 0.0000 0.0000 0.0177(6) Uani 1 2 d S . .
O1W O -0.2718(3) -0.3239(6) -0.1918(3) 0.0471(15) Uani 1 1 d U . .
N1 N -0.2669(3) -0.1555(6) -0.0931(3) 0.0311(12) Uani 1 1 d U . .
O1 O -0.1588(2) -0.2243(5) -0.0285(2) 0.0292(10) Uani 1 1 d U . .
C1 C -0.1158(3) 0.2813(9) 0.2342(4) 0.0373(16) Uani 1 1 d U . .
H1A H -0.0958 0.3211 0.2715 0.045 Uiso 1 1 calc R . .
Mo2 Mo -0.11185(3) -0.03539(6) -0.13272(3) 0.02419(19) Uani 1 1 d . . .
Cu2 Cu 0.0000 0.23222(14) 0.2500 0.0295(3) Uani 1 2 d S . .
O2 O -0.0165(2) 0.1891(5) -0.0017(2) 0.0228(10) Uani 1 1 d U . .
O2W O 0.0000 0.0193(9) 0.2500 0.057(2) Uani 1 2 d SU . .
C2 C -0.3532(3) -0.0377(8) -0.1101(4) 0.0385(16) Uani 1 1 d U . .
H2A H -0.3909 -0.0140 -0.1364 0.046 Uiso 1 1 calc R . .
N2 N -0.0865(3) 0.2299(7) 0.2070(3) 0.0327(13) Uani 1 1 d U . .
Mo3 Mo -0.00251(3) 0.23461(6) 0.09224(3) 0.02396(19) Uani 1 1 d . . .
O3 O 0.01491(19) 0.0081(4) 0.0809(2) 0.0214(10) Uani 1 1 d U . .
N3 N -0.2033(3) 0.1228(6) 0.0642(3) 0.0310(11) Uani 1 1 d U . .
H3B H -0.1939 0.1532 0.0382 0.037 Uiso 1 1 calc R . .
C3 C -0.1754(3) 0.2753(9) 0.2069(4) 0.0391(16) Uani 1 1 d U . .
H3A H -0.1951 0.3062 0.2269 0.047 Uiso 1 1 calc R . .
O3W O 0.0000 0.4646(5) 0.2500 0.0000(10) Uiso 1 2 d SU . .
O4 O -0.0774(2) -0.2158(5) -0.1124(2) 0.0261(10) Uani 1 1 d U . .
C4 C -0.3280(3) 0.0068(8) -0.0528(4) 0.0337(14) Uani 1 1 d U . .
H4A H -0.3491 0.0578 -0.0390 0.040 Uiso 1 1 calc R . .
O4W O -0.1563(2) -0.3910(5) -0.1172(2) 0.0326(12) Uani 1 1 d U . .
O5 O -0.0069(2) 0.4053(6) 0.0819(3) 0.0427(14) Uani 1 1 d U . .
C5 C -0.2056(3) 0.2242(8) 0.1505(4) 0.0343(14) Uani 1 1 d U . .
H5A H -0.2457 0.2219 0.1318 0.041 Uiso 1 1 calc R . .
O6 O -0.1149(2) 0.1517(5) -0.1119(2) 0.0272(10) Uani 1 1 d U . .
C6 C -0.1161(3) 0.1757(8) 0.1519(4) 0.0323(13) Uani 1 1 d U . .
H6A H -0.0959 0.1374 0.1337 0.039 Uiso 1 1 calc R . .
O7 O -0.1212(2) 0.3669(6) -0.0482(3) 0.0403(13) Uani 1 1 d U . .
C7 C -0.2408(3) -0.1077(8) -0.0356(3) 0.0276(12) Uani 1 1 d U . .
C8 C -0.1809(3) -0.1562(8) 0.0004(4) 0.0296(13) Uani 1 1 d U . .
O8 O -0.2607(2) -0.0188(6) 0.0820(3) 0.0377(11) Uani 1 1 d U . .
O9 O -0.1139(2) -0.0082(5) -0.1993(2) 0.0380(13) Uani 1 1 d U . .
C9 C -0.3203(3) -0.1212(8) -0.1287(4) 0.0358(16) Uani 1 1 d U . .
H9A H -0.3374 -0.1526 -0.1676 0.043 Uiso 1 1 calc R . .
O10 O -0.1796(2) -0.0907(5) -0.1477(2) 0.0335(11) Uani 1 1 d U . .
C10 C -0.2434(3) 0.0253(8) 0.0487(4) 0.0302(13) Uani 1 1 d U . .
O11 O -0.1543(2) -0.1304(6) 0.0535(2) 0.0384(12) Uani 1 1 d U . .
C11 C -0.2691(3) -0.0249(8) -0.0138(4) 0.0307(13) Uani 1 1 d U . .
O12 O -0.08035(19) -0.0251(5) -0.0312(2) 0.0226(9) Uani 1 1 d U . .
C12 C -0.1760(3) 0.1766(8) 0.1222(4) 0.0305(13) Uani 1 1 d U . .
O13 O 0.0021(2) 0.2072(6) 0.1608(2) 0.0348(12) Uani 1 1 d U . .
O14 O -0.0812(2) 0.1803(5) 0.0465(2) 0.0273(10) Uani 1 1 d U . .
O15 O -0.1818(2) 0.1397(6) -0.0516(3) 0.0381(12) Uani 1 1 d 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 O7 1.697(5) . ?
Mo1 O15 1.708(5) . ?
Mo1 O6 1.922(5) . ?
Mo1 O14 1.927(5) . ?
Mo1 O2 2.312(5) . ?
Mo1 O12 2.329(5) . ?
Cu1 O1 1.956(5) . ?
Cu1 O1W 1.987(6) . ?
Cu1 O4W 1.988(5) . ?
Cu1 N1 1.996(6) . ?
Cu1 O8 2.344(5) 7_445 ?
Cu1 O10 2.418(5) . ?
Al1 O12 1.892(4) . ?
Al1 O12 1.892(4) 5 ?
Al1 O2 1.904(4) 5 ?
Al1 O2 1.904(4) . ?
Al1 O3 1.912(5) . ?
Al1 O3 1.912(5) 5 ?
N1 C9 1.310(10) . ?
N1 C7 1.379(10) . ?
O1 C8 1.313(9) . ?
C1 N2 1.349(10) . ?
C1 C3 1.387(11) . ?
Mo2 O9 1.692(5) . ?
Mo2 O10 1.724(5) . ?
Mo2 O6 1.925(5) . ?
Mo2 O4 1.948(5) . ?
Mo2 O3 2.271(5) 5 ?
Mo2 O12 2.321(5) . ?
Cu2 N2 2.010(6) . ?
Cu2 N2 2.010(6) 2 ?
Cu2 O2W 2.093(9) . ?
Cu2 O3W 2.284(5) . ?
Cu2 O13 2.312(5) 2 ?
Cu2 O13 2.312(5) . ?
O2 Mo3 2.290(5) . ?
C2 C4 1.364(11) . ?
C2 C9 1.422(11) . ?
N2 C6 1.356(10) . ?
Mo3 O5 1.693(5) . ?
Mo3 O13 1.713(5) . ?
Mo3 O14 1.915(5) . ?
Mo3 O4 1.922(5) 5 ?
Mo3 O3 2.318(4) . ?
O3 Mo2 2.271(5) 5 ?
N3 C10 1.339(9) . ?
N3 C12 1.410(10) . ?
C3 C5 1.371(12) . ?
O4 Mo3 1.923(5) 5 ?
C4 C11 1.427(11) . ?
C5 C12 1.365(11) . ?
C6 C12 1.393(11) . ?
C7 C11 1.380(10) . ?
C7 C8 1.483(10) . ?
C8 O11 1.225(9) . ?
O8 C10 1.215(9) . ?
O8 Cu1 2.344(5) 7_445 ?
C10 C11 1.494(11) . ?

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
O7 Mo1 O15 106.0(3) . . ?
O7 Mo1 O6 97.2(2) . . ?
O15 Mo1 O6 102.0(2) . . ?
O7 Mo1 O14 101.7(2) . . ?
O15 Mo1 O14 95.1(2) . . ?
O6 Mo1 O14 149.9(2) . . ?
O7 Mo1 O2 95.5(2) . . ?
O15 Mo1 O2 157.0(2) . . ?
O6 Mo1 O2 82.78(19) . . ?
O14 Mo1 O2 72.30(18) . . ?
O7 Mo1 O12 160.3(2) . . ?
O15 Mo1 O12 92.5(2) . . ?
O6 Mo1 O12 71.86(18) . . ?
O14 Mo1 O12 82.92(19) . . ?
O2 Mo1 O12 67.39(16) . . ?
O1 Cu1 O1W 179.1(2) . . ?
O1 Cu1 O4W 91.1(2) . . ?
O1W Cu1 O4W 89.8(2) . . ?
O1 Cu1 N1 83.0(2) . . ?
O1W Cu1 N1 96.1(3) . . ?
O4W Cu1 N1 174.0(2) . . ?
O1 Cu1 O8 94.3(2) . 7_445 ?
O1W Cu1 O8 85.5(2) . 7_445 ?
O4W Cu1 O8 82.1(2) . 7_445 ?
N1 Cu1 O8 97.2(2) . 7_445 ?
O1 Cu1 O10 90.1(2) . . ?
O1W Cu1 O10 90.3(2) . . ?
O4W Cu1 O10 86.7(2) . . ?
N1 Cu1 O10 94.4(2) . . ?
O8 Cu1 O10 168.00(19) 7_445 . ?
O12 Al1 O12 180.00(12) . 5 ?
O12 Al1 O2 94.6(2) . 5 ?
O12 Al1 O2 85.4(2) 5 5 ?
O12 Al1 O2 85.4(2) . . ?
O12 Al1 O2 94.6(2) 5 . ?
O2 Al1 O2 180.0 5 . ?
O12 Al1 O3 94.9(2) . . ?
O12 Al1 O3 85.1(2) 5 . ?
O2 Al1 O3 94.9(2) 5 . ?
O2 Al1 O3 85.1(2) . . ?
O12 Al1 O3 85.1(2) . 5 ?
O12 Al1 O3 94.9(2) 5 5 ?
O2 Al1 O3 85.1(2) 5 5 ?
O2 Al1 O3 94.9(2) . 5 ?
O3 Al1 O3 180.0 . 5 ?
C9 N1 C7 119.2(7) . . ?
C9 N1 Cu1 128.8(6) . . ?
C7 N1 Cu1 111.9(5) . . ?
C8 O1 Cu1 114.4(5) . . ?
N2 C1 C3 120.4(8) . . ?
O9 Mo2 O10 106.3(3) . . ?
O9 Mo2 O6 97.9(2) . . ?
O10 Mo2 O6 101.0(2) . . ?
O9 Mo2 O4 101.8(2) . . ?
O10 Mo2 O4 94.3(2) . . ?
O6 Mo2 O4 150.5(2) . . ?
O9 Mo2 O3 93.8(2) . 5 ?
O10 Mo2 O3 157.9(2) . 5 ?
O6 Mo2 O3 84.62(18) . 5 ?
O4 Mo2 O3 72.41(18) . 5 ?
O9 Mo2 O12 159.7(2) . . ?
O10 Mo2 O12 93.1(2) . . ?
O6 Mo2 O12 72.00(18) . . ?
O4 Mo2 O12 82.16(19) . . ?
O3 Mo2 O12 68.11(16) 5 . ?
N2 Cu2 N2 178.7(4) . 2 ?
N2 Cu2 O2W 89.34(19) . . ?
N2 Cu2 O2W 89.34(19) 2 . ?
N2 Cu2 O3W 90.66(19) . . ?
N2 Cu2 O3W 90.66(19) 2 . ?
O2W Cu2 O3W 180.000(1) . . ?
N2 Cu2 O13 89.7(2) . 2 ?
N2 Cu2 O13 90.1(2) 2 2 ?
O2W Cu2 O13 83.90(14) . 2 ?
O3W Cu2 O13 96.10(14) . 2 ?
N2 Cu2 O13 90.1(2) . . ?
N2 Cu2 O13 89.7(2) 2 . ?
O2W Cu2 O13 83.90(14) . . ?
O3W Cu2 O13 96.10(14) . . ?
O13 Cu2 O13 167.8(3) 2 . ?
Al1 O2 Mo3 104.0(2) . . ?
Al1 O2 Mo1 103.7(2) . . ?
Mo3 O2 Mo1 91.25(16) . . ?
C4 C2 C9 118.3(7) . . ?
C1 N2 C6 119.4(7) . . ?
C1 N2 Cu2 119.1(6) . . ?
C6 N2 Cu2 121.6(5) . . ?
O5 Mo3 O13 106.3(3) . . ?
O5 Mo3 O14 101.9(2) . . ?
O13 Mo3 O14 96.9(2) . . ?
O5 Mo3 O4 97.1(2) . 5 ?
O13 Mo3 O4 99.4(2) . 5 ?
O14 Mo3 O4 150.4(2) . 5 ?
O5 Mo3 O2 93.7(2) . . ?
O13 Mo3 O2 159.2(2) . . ?
O14 Mo3 O2 73.02(18) . . ?
O4 Mo3 O2 83.30(19) 5 . ?
O5 Mo3 O3 159.2(2) . . ?
O13 Mo3 O3 93.0(2) . . ?
O14 Mo3 O3 82.89(19) . . ?
O4 Mo3 O3 71.75(18) 5 . ?
O2 Mo3 O3 68.09(16) . . ?
Al1 O3 Mo2 103.99(19) . 5 ?
Al1 O3 Mo3 102.77(19) . . ?
Mo2 O3 Mo3 92.69(16) 5 . ?
C10 N3 C12 121.5(6) . . ?
C5 C3 C1 120.5(8) . . ?
Mo3 O4 Mo2 118.2(2) 5 . ?
C2 C4 C11 120.1(8) . . ?
C12 C5 C3 119.0(8) . . ?
Mo1 O6 Mo2 120.1(2) . . ?
N2 C6 C12 121.0(7) . . ?
N1 C7 C11 122.3(7) . . ?
N1 C7 C8 113.9(7) . . ?
C11 C7 C8 123.8(7) . . ?
O11 C8 O1 123.5(7) . . ?
O11 C8 C7 120.6(7) . . ?
O1 C8 C7 115.9(7) . . ?
C10 O8 Cu1 140.1(5) . 7_445 ?
N1 C9 C2 122.6(8) . . ?
Mo2 O10 Cu1 133.6(3) . . ?
O8 C10 N3 123.2(7) . . ?
O8 C10 C11 119.7(7) . . ?
N3 C10 C11 117.1(7) . . ?
C7 C11 C4 117.4(7) . . ?
C7 C11 C10 124.1(7) . . ?
C4 C11 C10 118.3(7) . . ?
Al1 O12 Mo2 102.80(19) . . ?
Al1 O12 Mo1 103.5(2) . . ?
Mo2 O12 Mo1 91.60(16) . . ?
C5 C12 C6 119.5(8) . . ?
C5 C12 N3 123.1(7) . . ?
C6 C12 N3 117.3(7) . . ?
Mo3 O13 Cu2 164.1(3) . . ?
Mo3 O14 Mo1 117.8(2) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.29
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.166
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.184

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.186 0.250 309 98 ' '
2 0.000 0.314 0.750 309 98 ' '
3 0.000 0.686 0.250 309 98 ' '
4 0.500 0.814 0.750 309 98 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1833813'
loop_
_audit_author_name
_audit_author_address
song
;bohai university
China
;
_audit_update_record             
;
2018-03-30 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_CHEMW03_1                   
;
PROBLEM: WARNING: The ratio of given/expected molecular weight as
RESPONSE: The formula including the solvent atoms estimated by squeeze (also affecting the calculated molecular weight and density), which resulting in the problem.
;


_vrf_PLAT430_1                   
;
PROBLEM: Short Inter D...A Contact  O1W      ..O10              2.81 Ang.  
RESPONSE: There should be a strong hydrogen bond between the two atoms.
;


_vrf_PLAT990_1                   
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...          ! Note 
RESPONSE: This is due to the disordered solvent was accounted for using the program squeeze.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H46 Cr Mo6 N6 O42 Zn3'
_chemical_formula_weight         1914.42

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'
Cr Cr 0.3209 0.6236 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

loop_
_symmetry_equiv_pos_as_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                   26.0599(13)
_cell_length_b                   9.7982(4)
_cell_length_c                   24.9355(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.2960(10)
_cell_angle_gamma                90.00
_cell_volume                     5658.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9952
_cell_measurement_theta_min      1.12
_cell_measurement_theta_max      28.290

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3736
_exptl_absorpt_coefficient_mu    2.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_T_max  0.713
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20304
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         28.29
_reflns_number_total             7017
_reflns_number_gt                6160
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0783P)²+53.9916P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7017
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1301
_refine_ls_wR_factor_gt          0.1268
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.388601(16) 0.54094(4) 0.366061(16) 0.01862(10) Uani 1 1 d . . .
Zn1 Zn 0.5000 0.26933(9) 0.7500 0.02280(17) Uani 1 2 d S . .
Cr1 Cr 0.5000 0.5000 0.5000 0.01478(18) Uani 1 2 d S . .
C1 C 0.25800(19) 0.6123(5) 0.4662(2) 0.0213(8) Uani 1 1 d . . .
N1 N 0.23335(18) 0.6496(4) 0.40797(18) 0.0245(8) Uani 1 1 d . . .
O1W O 0.34720(16) 0.9038(4) 0.38079(17) 0.0297(7) Uani 1 1 d . . .
O1 O 0.34293(15) 0.7232(4) 0.47614(16) 0.0260(7) Uani 1 1 d . . .
Mo2 Mo 0.495970(16) 0.26624(4) 0.594726(17) 0.01827(10) Uani 1 1 d . . .
Zn2 Zn 0.28751(2) 0.77247(6) 0.38593(3) 0.02578(14) Uani 1 1 d . . .
C2 C 0.2281(2) 0.5342(5) 0.4897(2) 0.0220(9) Uani 1 1 d . . .
N2 N 0.28837(18) 0.3750(4) 0.56589(18) 0.0253(8) Uani 1 1 d . . .
H2A H 0.2917 0.3358 0.5368 0.030 Uiso 1 1 calc R . .
O2 O 0.34383(16) 0.6307(4) 0.55847(16) 0.0324(8) Uani 1 1 d . . .
O2W O 0.22561(19) 0.8162(5) 0.29804(18) 0.0416(10) Uani 1 1 d . . .
C3 C 0.1713(2) 0.4980(5) 0.4513(2) 0.0293(10) Uani 1 1 d . . .
H3A H 0.1501 0.4480 0.4660 0.035 Uiso 1 1 calc R . .
N3 N 0.40946(18) 0.2621(5) 0.70747(19) 0.0261(8) Uani 1 1 d . . .
O3W O 0.5000 0.4897(7) 0.7500 0.0514(17) Uani 1 2 d S . .
O3 O 0.24381(17) 0.5393(4) 0.59211(17) 0.0310(8) Uani 1 1 d . . .
O4 O 0.38158(14) 0.3552(3) 0.38664(14) 0.0226(6) Uani 1 1 d . . .
C4 C 0.1467(2) 0.5360(6) 0.3919(3) 0.0357(12) Uani 1 1 d . . .
H4A H 0.1089 0.5111 0.3658 0.043 Uiso 1 1 calc R . .
O4W O 0.5000 0.0474(6) 0.7500 0.0482(16) Uani 1 2 d S . .
O5 O 0.41666(13) 0.5297(3) 0.46878(14) 0.0183(6) Uani 1 1 d . . .
C5 C 0.1789(2) 0.6121(6) 0.3714(2) 0.0332(11) Uani 1 1 d . . .
H5A H 0.1623 0.6379 0.3310 0.040 Uiso 1 1 calc R . .
C6 C 0.31989(19) 0.6583(5) 0.5043(2) 0.0220(9) Uani 1 1 d . . .
O6 O 0.48150(14) 0.5139(3) 0.41398(14) 0.0204(6) Uani 1 1 d . . .
O7 O 0.42399(14) 0.7251(3) 0.38554(16) 0.0237(7) Uani 1 1 d . . .
C7 C 0.25492(19) 0.4867(5) 0.5541(2) 0.0220(9) Uani 1 1 d . . .
Mo8 Mo 0.381599(16) 0.31303(4) 0.462669(16) 0.01815(10) Uani 1 1 d . . .
O8 O 0.38250(17) 0.5129(4) 0.29660(16) 0.0306(8) Uani 1 1 d . . .
C8 C 0.3779(2) 0.3169(5) 0.6526(2) 0.0256(9) Uani 1 1 d . . .
H8A H 0.3970 0.3545 0.6324 0.031 Uiso 1 1 calc R . .
O9 O 0.41766(14) 0.3280(3) 0.54922(14) 0.0214(6) Uani 1 1 d . . .
C9 C 0.3183(2) 0.3198(5) 0.6248(2) 0.0232(9) Uani 1 1 d . . .
O10 O 0.37446(18) 0.1402(4) 0.45209(18) 0.0335(8) Uani 1 1 d . . .
C10 C 0.2893(2) 0.2703(6) 0.6553(2) 0.0300(11) Uani 1 1 d . . .
H10A H 0.2493 0.2758 0.6384 0.036 Uiso 1 1 calc R . .
O11 O 0.31535(15) 0.3703(4) 0.45118(17) 0.0311(8) Uani 1 1 d . . .
C11 C 0.3211(2) 0.2126(6) 0.7115(2) 0.0340(12) Uani 1 1 d . . .
H11A H 0.3026 0.1766 0.7326 0.041 Uiso 1 1 calc R . .
O12 O 0.32285(15) 0.6106(4) 0.35477(16) 0.0264(7) Uani 1 1 d . . .
C12 C 0.3802(2) 0.2088(6) 0.7359(2) 0.0284(10) Uani 1 1 d . . .
H12A H 0.4011 0.1681 0.7735 0.034 Uiso 1 1 calc R . .
O13 O 0.49977(15) 0.2855(4) 0.66523(15) 0.0273(7) Uani 1 1 d . . .
O14 O 0.5201(2) 0.6952(5) 0.5021(2) 0.0103(7) Uiso 0.50 1 d P . .
O14' O 0.4993(2) 0.7995(5) 0.5271(2) 0.0103(7) Uiso 0.50 1 d P . .
O15 O 0.48790(18) 0.0953(4) 0.58033(18) 0.0340(8) Uani 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 O8 1.688(3) . ?
Mo1 O12 1.743(3) . ?
Mo1 O4 1.922(3) . ?
Mo1 O7 1.983(3) . ?
Mo1 O6 2.169(3) . ?
Mo1 O5 2.322(3) . ?
Zn1 N3 2.098(4) 2_656 ?
Zn1 N3 2.098(4) . ?
Zn1 O13 2.117(3) . ?
Zn1 O13 2.117(3) 2_656 ?
Zn1 O3W 2.159(7) . ?
Zn1 O4W 2.174(6) . ?
Cr1 O5 1.964(3) 5_666 ?
Cr1 O5 1.964(3) . ?
Cr1 O6 1.976(3) . ?
Cr1 O6 1.976(3) 5_666 ?
Cr1 O14 1.977(5) . ?
Cr1 O14 1.977(5) 5_666 ?
C1 N1 1.341(6) . ?
C1 C2 1.398(6) . ?
C1 C6 1.517(6) . ?
N1 C5 1.338(7) . ?
N1 Zn2 2.111(4) . ?
O1W Zn2 2.067(4) . ?
O1 C6 1.283(6) . ?
O1 Zn2 2.097(4) . ?
Mo2 O15 1.705(4) . ?
Mo2 O13 1.725(3) . ?
Mo2 O7 1.913(3) 5_666 ?
Mo2 O9 1.922(3) . ?
Mo2 O6 2.269(3) 5_666 ?
Mo2 O14 2.285(5) 5_666 ?
Zn2 O2W 2.085(4) . ?
Zn2 O12 2.150(3) . ?
Zn2 O3 2.186(4) 7_566 ?
C2 C3 1.391(7) . ?
C2 C7 1.501(6) . ?
N2 C7 1.346(6) . ?
N2 C9 1.416(6) . ?
O2 C6 1.230(6) . ?
C3 C4 1.368(8) . ?
N3 C8 1.344(6) . ?
N3 C12 1.362(6) . ?
O3 C7 1.224(6) . ?
O3 Zn2 2.186(4) 7_566 ?
O4 Mo8 1.940(3) . ?
C4 C5 1.387(8) . ?
O5 Mo8 2.289(3) . ?
O6 Mo2 2.269(3) 5_666 ?
O7 Mo2 1.913(3) 5_666 ?
Mo8 O11 1.710(4) . ?
Mo8 O10 1.711(4) . ?
Mo8 O9 1.924(3) . ?
Mo8 O14 2.298(5) 5_666 ?
C8 C9 1.381(7) . ?
C9 C10 1.382(7) . ?
C10 C11 1.380(8) . ?
C11 C12 1.372(7) . ?
O14 O14' 1.427(7) . ?
O14 Mo2 2.285(5) 5_666 ?
O14 Mo8 2.298(5) 5_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Mo1 O12 105.97(18) . . ?
O8 Mo1 O4 98.27(16) . . ?
O12 Mo1 O4 101.95(16) . . ?
O8 Mo1 O7 102.36(17) . . ?
O12 Mo1 O7 89.74(15) . . ?
O4 Mo1 O7 152.47(14) . . ?
O8 Mo1 O6 95.82(16) . . ?
O12 Mo1 O6 154.52(14) . . ?
O4 Mo1 O6 87.49(13) . . ?
O7 Mo1 O6 72.54(13) . . ?
O8 Mo1 O5 163.40(15) . . ?
O12 Mo1 O5 89.17(14) . . ?
O4 Mo1 O5 71.40(12) . . ?
O7 Mo1 O5 84.09(13) . . ?
O6 Mo1 O5 71.29(11) . . ?
N3 Zn1 N3 176.1(2) 2_656 . ?
N3 Zn1 O13 89.71(14) 2_656 . ?
N3 Zn1 O13 90.58(14) . . ?
N3 Zn1 O13 90.59(14) 2_656 2_656 ?
N3 Zn1 O13 89.70(14) . 2_656 ?
O13 Zn1 O13 171.4(2) . 2_656 ?
N3 Zn1 O3W 91.94(12) 2_656 . ?
N3 Zn1 O3W 91.94(12) . . ?
O13 Zn1 O3W 85.71(11) . . ?
O13 Zn1 O3W 85.71(11) 2_656 . ?
N3 Zn1 O4W 88.06(12) 2_656 . ?
N3 Zn1 O4W 88.06(12) . . ?
O13 Zn1 O4W 94.29(11) . . ?
O13 Zn1 O4W 94.29(11) 2_656 . ?
O3W Zn1 O4W 180.000(4) . . ?
O5 Cr1 O5 179.999(1) 5_666 . ?
O5 Cr1 O6 96.64(13) 5_666 . ?
O5 Cr1 O6 83.37(13) . . ?
O5 Cr1 O6 83.37(13) 5_666 5_666 ?
O5 Cr1 O6 96.63(13) . 5_666 ?
O6 Cr1 O6 179.998(1) . 5_666 ?
O5 Cr1 O14 84.38(18) 5_666 . ?
O5 Cr1 O14 95.62(18) . . ?
O6 Cr1 O14 83.79(18) . . ?
O6 Cr1 O14 96.21(18) 5_666 . ?
O5 Cr1 O14 95.62(18) 5_666 5_666 ?
O5 Cr1 O14 84.38(18) . 5_666 ?
O6 Cr1 O14 96.21(18) . 5_666 ?
O6 Cr1 O14 83.79(18) 5_666 5_666 ?
O14 Cr1 O14 179.999(1) . 5_666 ?
N1 C1 C2 121.4(4) . . ?
N1 C1 C6 116.2(4) . . ?
C2 C1 C6 122.4(4) . . ?
C5 N1 C1 119.7(4) . . ?
C5 N1 Zn2 127.2(4) . . ?
C1 N1 Zn2 113.0(3) . . ?
C6 O1 Zn2 115.9(3) . . ?
O15 Mo2 O13 105.41(19) . . ?
O15 Mo2 O7 96.45(17) . 5_666 ?
O13 Mo2 O7 100.77(16) . 5_666 ?
O15 Mo2 O9 100.95(17) . . ?
O13 Mo2 O9 96.68(15) . . ?
O7 Mo2 O9 151.07(14) 5_666 . ?
O15 Mo2 O6 157.58(15) . 5_666 ?
O13 Mo2 O6 95.58(15) . 5_666 ?
O7 Mo2 O6 71.53(13) 5_666 5_666 ?
O9 Mo2 O6 84.02(13) . 5_666 ?
O15 Mo2 O14 89.71(19) . 5_666 ?
O13 Mo2 O14 162.90(19) . 5_666 ?
O7 Mo2 O14 85.07(17) 5_666 5_666 ?
O9 Mo2 O14 72.18(16) . 5_666 ?
O6 Mo2 O14 70.85(16) 5_666 5_666 ?
O1W Zn2 O2W 92.78(17) . . ?
O1W Zn2 O1 92.41(14) . . ?
O2W Zn2 O1 174.27(16) . . ?
O1W Zn2 N1 169.46(15) . . ?
O2W Zn2 N1 95.93(17) . . ?
O1 Zn2 N1 78.66(15) . . ?
O1W Zn2 O12 88.71(14) . . ?
O2W Zn2 O12 91.42(16) . . ?
O1 Zn2 O12 91.12(13) . . ?
N1 Zn2 O12 96.98(15) . . ?
O1W Zn2 O3 82.43(14) . 7_566 ?
O2W Zn2 O3 83.81(16) . 7_566 ?
O1 Zn2 O3 94.48(14) . 7_566 ?
N1 Zn2 O3 92.59(15) . 7_566 ?
O12 Zn2 O3 169.70(14) . 7_566 ?
C3 C2 C1 118.2(4) . . ?
C3 C2 C7 118.9(4) . . ?
C1 C2 C7 122.9(4) . . ?
C7 N2 C9 122.0(4) . . ?
C4 C3 C2 119.9(5) . . ?
C8 N3 C12 117.2(4) . . ?
C8 N3 Zn1 121.5(3) . . ?
C12 N3 Zn1 121.2(3) . . ?
C7 O3 Zn2 142.8(3) . 7_566 ?
Mo1 O4 Mo8 120.34(16) . . ?
C3 C4 C5 118.9(5) . . ?
Cr1 O5 Mo8 102.93(13) . . ?
Cr1 O5 Mo1 100.13(12) . . ?
Mo8 O5 Mo1 93.23(11) . . ?
N1 C5 C4 121.9(5) . . ?
O2 C6 O1 125.5(4) . . ?
O2 C6 C1 118.8(4) . . ?
O1 C6 C1 115.7(4) . . ?
Cr1 O6 Mo1 105.16(13) . . ?
Cr1 O6 Mo2 102.97(14) . 5_666 ?
Mo1 O6 Mo2 95.96(13) . 5_666 ?
Mo2 O7 Mo1 115.66(16) 5_666 . ?
O3 C7 N2 122.2(4) . . ?
O3 C7 C2 122.6(4) . . ?
N2 C7 C2 115.0(4) . . ?
O11 Mo8 O10 105.61(19) . . ?
O11 Mo8 O9 95.69(16) . . ?
O10 Mo8 O9 102.19(17) . . ?
O11 Mo8 O4 102.62(17) . . ?
O10 Mo8 O4 96.25(16) . . ?
O9 Mo8 O4 149.42(14) . . ?
O11 Mo8 O5 92.75(15) . . ?
O10 Mo8 O5 160.11(15) . . ?
O9 Mo8 O5 83.09(13) . . ?
O4 Mo8 O5 71.86(12) . . ?
O11 Mo8 O14 159.84(19) . 5_666 ?
O10 Mo8 O14 92.73(19) . 5_666 ?
O9 Mo8 O14 71.85(16) . 5_666 ?
O4 Mo8 O14 83.19(17) . 5_666 ?
O5 Mo8 O14 70.48(15) . 5_666 ?
N3 C8 C9 122.8(4) . . ?
Mo2 O9 Mo8 118.57(16) . . ?
C8 C9 C10 119.3(4) . . ?
C8 C9 N2 119.0(4) . . ?
C10 C9 N2 121.7(4) . . ?
C11 C10 C9 118.6(5) . . ?
C12 C11 C10 119.4(5) . . ?
Mo1 O12 Zn2 141.5(2) . . ?
N3 C12 C11 122.7(5) . . ?
Mo2 O13 Zn1 169.1(2) . . ?
O14' O14 Cr1 123.8(4) . . ?
O14' O14 Mo2 114.9(4) . 5_666 ?
Cr1 O14 Mo2 102.4(2) . 5_666 ?
O14' O14 Mo8 116.0(4) . 5_666 ?
Cr1 O14 Mo8 102.2(2) . 5_666 ?
Mo2 O14 Mo8 92.37(19) 5_666 5_666 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.29
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.343
_refine_diff_density_min         -1.336
_refine_diff_density_rms         0.201

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.194 0.250 269 90 ' '
2 1.000 0.306 0.750 268 89 ' '
3 0.437 0.114 -0.010 4 1 ' '
4 0.563 0.113 0.510 5 1 ' '
5 0.063 0.386 0.010 6 2 ' '
6 0.937 0.386 0.490 5 1 ' '
7 0.000 0.694 0.250 269 90 ' '
8 0.500 0.806 0.750 268 89 ' '
9 0.937 0.614 -0.010 4 1 ' '
10 0.063 0.613 0.510 5 1 ' '
11 0.563 0.886 0.010 6 2 ' '
12 0.437 0.886 0.490 5 1 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1833815'
loop_
_audit_author_name
_audit_author_address
song
;bohai university
China
;
_audit_update_record             
;
2018-03-30 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT201_1                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          1 Report
RESPONSE: The oxygen atom was found to be disordered over two positions.
;


_vrf_PLAT306_1                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W Check 
RESPONSE: The hydrogen atoms associated with the solvate water molecule could not be located in the e-map.
;


_vrf_PLAT342_1                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.038 Ang.  
RESPONSE: The crystal was poorly diffracting at higher Bragg angles. The situation did not improve even after recrystallisation and fresh data collection.
;


_vrf_PLAT430_1                   
;
PROBLEM: Short Inter D...A Contact  O4       ..O7               2.75 Ang.  
RESPONSE: It is due to the isotropically refined solvate water molecule for which anisotropic refined is not possible.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H26 Cr Cu Mo6 N6 O32'
_chemical_formula_weight         1601.69

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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.873(2)
_cell_length_b                   10.453(3)
_cell_length_c                   17.204(5)
_cell_angle_alpha                92.808(7)
_cell_angle_beta                 95.027(7)
_cell_angle_gamma                103.268(7)
_cell_volume                     1021.4(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    782
_cell_measurement_theta_min      1.18
_cell_measurement_theta_max      26.250

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLUE
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             773
_exptl_absorpt_coefficient_mu    2.664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6458
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_sigmaI/netI    0.1103
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         26.25
_reflns_number_total             4084
_reflns_number_gt                2757
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1183P)²+82.7257P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4084
_refine_ls_number_parameters     314
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1399
_refine_ls_R_factor_gt           0.1000
_refine_ls_wR_factor_ref         0.3053
_refine_ls_wR_factor_gt          0.2810
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.1241(3) 0.35481(17) 0.35119(10) 0.0166(4) Uani 1 1 d . . .
Cu1 Cu 1.0000 0.5000 1.0000 0.0368(11) Uani 1 2 d S . .
Cr1 Cr 0.5000 0.5000 0.5000 0.0149(9) Uani 1 2 d S . .
O1 O 0.181(4) 0.703(2) 0.9150(14) 0.062(6) Uani 1 1 d . . .
N1 N 0.734(4) 0.4838(19) 0.9203(11) 0.031(4) Uani 1 1 d . . .
O1W O -0.324(6) 1.087(4) 0.9446(19) 0.120(12) Uani 1 1 d . . .
C1 C 0.749(5) 0.691(3) 0.9893(15) 0.039(6) Uiso 1 1 d . . .
Mo2 Mo 0.7573(3) 0.32834(17) 0.62235(10) 0.0172(4) Uani 1 1 d . . .
N2 N 0.402(3) 0.806(2) 0.8241(11) 0.031(4) Uani 1 1 d . . .
H2A H 0.5270 0.8104 0.8011 0.037 Uiso 1 1 calc R . .
O2 O 0.695(4) 0.7956(18) 0.9917(12) 0.055(6) Uani 1 1 d . . .
C2 C 0.645(4) 0.588(2) 0.9231(14) 0.030(5) Uani 1 1 d . . .
O3 O 0.896(3) 0.6530(17) 1.0389(10) 0.035(4) Uani 1 1 d . . .
Mo3 Mo 0.3620(3) 0.17056(16) 0.47659(10) 0.0177(4) Uani 1 1 d . . .
N3 N 0.145(5) 1.034(3) 0.7119(16) 0.067(8) Uani 1 1 d . . .
C3 C 0.651(5) 0.386(3) 0.8664(15) 0.040(6) Uani 1 1 d . . .
H3A H 0.7240 0.3156 0.8653 0.048 Uiso 1 1 calc R . .
O4 O 0.075(2) 0.2267(14) 0.4360(8) 0.021(3) Uani 1 1 d . . .
C4 C 0.456(4) 0.381(3) 0.8097(15) 0.037(6) Uani 1 1 d . . .
H4A H 0.3951 0.3093 0.7736 0.044 Uiso 1 1 calc R . .
O5 O 0.393(3) 0.0736(14) 0.3985(9) 0.026(3) Uani 1 1 d . . .
C5 C 0.362(4) 0.496(2) 0.8134(13) 0.028(5) Uani 1 1 d . . .
H5A H 0.2358 0.5007 0.7780 0.033 Uiso 1 1 calc R . .
O6 O -0.170(2) 0.3436(14) 0.3324(8) 0.021(3) Uani 1 1 d . . .
C6 C 0.455(4) 0.599(2) 0.8678(14) 0.032(5) Uani 1 1 d . . .
O7 O 0.697(2) 0.2200(13) 0.5204(8) 0.020(3) Uani 1 1 d . . .
C7 C 0.344(5) 0.709(2) 0.8744(14) 0.034(5) Uani 1 1 d . . .
O8 O 0.610(2) 0.2146(14) 0.6780(8) 0.022(3) Uani 1 1 d . . .
C8 C 0.271(4) 0.899(2) 0.8075(14) 0.029(5) Uani 1 1 d . . .
C9 C 0.286(5) 0.953(2) 0.7360(14) 0.037(6) Uani 1 1 d . . .
H9A H 0.3943 0.9332 0.7035 0.044 Uiso 1 1 calc R . .
O9 O 0.820(2) 0.4970(13) 0.5476(8) 0.017(3) Uani 1 1 d . . .
C10 C -0.008(6) 1.073(3) 0.765(2) 0.066(11) Uani 1 1 d . . .
H10A H -0.1050 1.1285 0.7506 0.079 Uiso 1 1 calc R . .
O10 O 1.048(2) 0.3232(15) 0.6411(8) 0.024(3) Uani 1 1 d . . .
C11 C -0.007(5) 1.027(3) 0.836(2) 0.053(8) Uani 1 1 d . . .
H11A H -0.1023 1.0518 0.8713 0.063 Uiso 1 1 calc R . .
O11 O 0.203(2) 0.2609(16) 0.2795(8) 0.026(3) Uani 1 1 d . . .
C12 C 0.130(6) 0.943(3) 0.8584(19) 0.058(9) Uani 1 1 d . . .
H12A H 0.1298 0.9156 0.9089 0.069 Uiso 1 1 calc R . .
O12 O 0.747(3) 0.4791(14) 0.6861(9) 0.030(4) Uani 1 1 d . . .
O13 O 0.412(2) 0.3479(12) 0.5626(7) 0.013(3) Uani 1 1 d . . .
O14 O 0.241(2) 0.0690(13) 0.5419(10) 0.027(3) Uani 1 1 d . . .
O15 O 0.475(2) 0.3608(13) 0.4154(8) 0.018(3) Uani 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 1.702(14) . ?
Mo1 O6 1.707(14) . ?
Mo1 O12 1.895(15) 2_666 ?
Mo1 O4 2.023(14) . ?
Mo1 O9 2.222(13) 2_666 ?
Mo1 O15 2.235(13) . ?
Cu1 O3 1.946(15) 2_767 ?
Cu1 O3 1.946(15) . ?
Cu1 N1 1.96(2) 2_767 ?
Cu1 N1 1.96(2) . ?
Cr1 O13 1.960(12) 2_666 ?
Cr1 O13 1.960(12) . ?
Cr1 O15 1.978(13) 2_666 ?
Cr1 O15 1.978(13) . ?
Cr1 O9 1.990(12) 2_666 ?
Cr1 O9 1.990(12) . ?
O1 C7 1.22(3) . ?
N1 C2 1.31(3) . ?
N1 C3 1.32(3) . ?
C1 O2 1.20(3) . ?
C1 O3 1.31(3) . ?
C1 C2 1.51(3) . ?
Mo2 O8 1.693(14) . ?
Mo2 O10 1.724(14) . ?
Mo2 O12 1.891(15) . ?
Mo2 O7 2.000(14) . ?
Mo2 O9 2.214(13) . ?
Mo2 O13 2.250(12) . ?
N2 C7 1.37(3) . ?
N2 C8 1.39(3) . ?
C2 C6 1.43(3) . ?
Mo3 O14 1.675(15) . ?
Mo3 O5 1.691(14) . ?
Mo3 O7 1.986(13) . ?
Mo3 O4 1.989(13) . ?
Mo3 O13 2.263(12) . ?
Mo3 O15 2.285(14) . ?
N3 C9 1.37(4) . ?
N3 C10 1.45(5) . ?
C3 C4 1.43(3) . ?
C4 C5 1.43(3) . ?
C5 C6 1.37(3) . ?
C6 C7 1.46(3) . ?
C8 C9 1.38(3) . ?
C8 C12 1.39(3) . ?
O9 Mo1 2.222(13) 2_666 ?
C10 C11 1.33(5) . ?
C11 C12 1.36(4) . ?
O12 Mo1 1.895(15) 2_666 ?

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
O11 Mo1 O6 107.3(7) . . ?
O11 Mo1 O12 97.0(7) . 2_666 ?
O6 Mo1 O12 101.6(7) . 2_666 ?
O11 Mo1 O4 100.8(6) . . ?
O6 Mo1 O4 92.6(6) . . ?
O12 Mo1 O4 152.8(6) 2_666 . ?
O11 Mo1 O9 156.4(6) . 2_666 ?
O6 Mo1 O9 95.8(6) . 2_666 ?
O12 Mo1 O9 73.1(6) 2_666 2_666 ?
O4 Mo1 O9 82.6(5) . 2_666 ?
O11 Mo1 O15 86.6(6) . . ?
O6 Mo1 O15 161.1(6) . . ?
O12 Mo1 O15 88.9(6) 2_666 . ?
O4 Mo1 O15 71.9(5) . . ?
O9 Mo1 O15 72.1(5) 2_666 . ?
O3 Cu1 O3 179.998(13) 2_767 . ?
O3 Cu1 N1 83.3(7) 2_767 2_767 ?
O3 Cu1 N1 96.7(7) . 2_767 ?
O3 Cu1 N1 96.7(7) 2_767 . ?
O3 Cu1 N1 83.3(7) . . ?
N1 Cu1 N1 179.999(8) 2_767 . ?
O13 Cr1 O13 179.999(3) 2_666 . ?
O13 Cr1 O15 82.5(5) 2_666 2_666 ?
O13 Cr1 O15 97.5(5) . 2_666 ?
O13 Cr1 O15 97.5(5) 2_666 . ?
O13 Cr1 O15 82.5(5) . . ?
O15 Cr1 O15 179.999(4) 2_666 . ?
O13 Cr1 O9 81.6(5) 2_666 2_666 ?
O13 Cr1 O9 98.4(5) . 2_666 ?
O15 Cr1 O9 97.2(5) 2_666 2_666 ?
O15 Cr1 O9 82.8(5) . 2_666 ?
O13 Cr1 O9 98.4(5) 2_666 . ?
O13 Cr1 O9 81.6(5) . . ?
O15 Cr1 O9 82.8(5) 2_666 . ?
O15 Cr1 O9 97.2(5) . . ?
O9 Cr1 O9 179.999(3) 2_666 . ?
C2 N1 C3 121(2) . . ?
C2 N1 Cu1 111.8(16) . . ?
C3 N1 Cu1 126.9(17) . . ?
O2 C1 O3 127(2) . . ?
O2 C1 C2 121(2) . . ?
O3 C1 C2 112(2) . . ?
O8 Mo2 O10 104.9(7) . . ?
O8 Mo2 O12 97.1(7) . . ?
O10 Mo2 O12 101.3(7) . . ?
O8 Mo2 O7 98.5(6) . . ?
O10 Mo2 O7 96.4(6) . . ?
O12 Mo2 O7 152.5(6) . . ?
O8 Mo2 O9 158.2(6) . . ?
O10 Mo2 O9 96.3(6) . . ?
O12 Mo2 O9 73.3(6) . . ?
O7 Mo2 O9 84.0(5) . . ?
O8 Mo2 O13 89.4(6) . . ?
O10 Mo2 O13 163.0(6) . . ?
O12 Mo2 O13 85.8(6) . . ?
O7 Mo2 O13 72.0(5) . . ?
O9 Mo2 O13 70.7(4) . . ?
C7 N2 C8 125(2) . . ?
N1 C2 C6 121(2) . . ?
N1 C2 C1 116(2) . . ?
C6 C2 C1 123(2) . . ?
C1 O3 Cu1 113.9(16) . . ?
O14 Mo3 O5 106.4(7) . . ?
O14 Mo3 O7 101.7(6) . . ?
O5 Mo3 O7 97.7(6) . . ?
O14 Mo3 O4 98.1(6) . . ?
O5 Mo3 O4 99.7(6) . . ?
O7 Mo3 O4 148.7(6) . . ?
O14 Mo3 O13 91.5(6) . . ?
O5 Mo3 O13 161.0(6) . . ?
O7 Mo3 O13 71.9(5) . . ?
O4 Mo3 O13 83.7(5) . . ?
O14 Mo3 O15 159.0(6) . . ?
O5 Mo3 O15 93.5(6) . . ?
O7 Mo3 O15 81.8(5) . . ?
O4 Mo3 O15 71.4(5) . . ?
O13 Mo3 O15 69.6(5) . . ?
C9 N3 C10 119(2) . . ?
N1 C3 C4 124(2) . . ?
Mo3 O4 Mo1 114.8(6) . . ?
C3 C4 C5 114(2) . . ?
C6 C5 C4 121(2) . . ?
C5 C6 C2 119(2) . . ?
C5 C6 C7 120(2) . . ?
C2 C6 C7 121(2) . . ?
Mo3 O7 Mo2 114.3(6) . . ?
O1 C7 N2 123(2) . . ?
O1 C7 C6 119(2) . . ?
N2 C7 C6 117(2) . . ?
C9 C8 N2 118(2) . . ?
C9 C8 C12 118(2) . . ?
N2 C8 C12 125(2) . . ?
N3 C9 C8 121(3) . . ?
Cr1 O9 Mo2 104.0(5) . . ?
Cr1 O9 Mo1 102.6(5) . 2_666 ?
Mo2 O9 Mo1 93.3(5) . 2_666 ?
C11 C10 N3 118(3) . . ?
C10 C11 C12 122(3) . . ?
C11 C12 C8 122(3) . . ?
Mo2 O12 Mo1 116.8(8) . 2_666 ?
Cr1 O13 Mo2 103.7(5) . . ?
Cr1 O13 Mo3 104.6(5) . . ?
Mo2 O13 Mo3 95.8(4) . . ?
Cr1 O15 Mo1 102.5(5) . . ?
Cr1 O15 Mo3 103.2(6) . . ?
Mo1 O15 Mo3 96.8(5) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        26.25
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         3.509
_refine_diff_density_min         -1.858
_refine_diff_density_rms         0.378
####################################################################### 
# 
# 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_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 1833814'
loop_
_audit_author_name
_audit_author_address
song
;bohai university
China
;
_audit_update_record             
;
2018-03-30 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_CHEMW03_1                   
;
PROBLEM: WARNING: The ratio of given/expected molecular weight as
RESPONSE: The formula including the solvent atoms estimated by squeeze (also affecting the calculated molecular weight and density), which resulting in the problem.
;


_vrf_PLAT201_1                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          5 Report
RESPONSE: This is due to disordered atoms present in the assymmetric unit for which isotropic refinements were done.
;


_vrf_PLAT342_1                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.024 Ang.  
RESPONSE: The crystal was poorly diffracting at higher Bragg angles. The situation did not improve even after recrystallisation and fresh data collection.
;



_vrf_PLAT430_1                   
;
PROBLEM: Short Inter D...A Contact  O1W      ..O19              2.79 Ang.  
RESPONSE: There should be a strong hydrogen bond between the two atoms.
;


_vrf_PLAT990_1                   
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...          ! Note 
RESPONSE: This is due to the disordered solvent was accounted for using the program squeeze.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H25 Mo3 N3 Ni2 O22'
_chemical_formula_weight         968.59

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'
Ni Ni 0.3393 1.1124 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

loop_
_symmetry_equiv_pos_as_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                   25.692(9)
_cell_length_b                   9.778(5)
_cell_length_c                   24.373(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.606(12)
_cell_angle_gamma                90.00
_cell_volume                     5475(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    867
_cell_measurement_theta_min      1.19
_cell_measurement_theta_max      25.120

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            GREEN
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3808
_exptl_absorpt_coefficient_mu    2.786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_T_max  0.757
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15252
_diffrn_reflns_av_R_equivalents  0.1301
_diffrn_reflns_av_sigmaI/netI    0.1350
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         25.12
_reflns_number_total             4874
_reflns_number_gt                2829
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1565P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4874
_refine_ls_number_parameters     321
_refine_ls_number_restraints     694
_refine_ls_R_factor_all          0.1370
_refine_ls_R_factor_gt           0.0910
_refine_ls_wR_factor_ref         0.2600
_refine_ls_wR_factor_gt          0.2356
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_restrained_S_all      0.918
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.21464(8) 0.2766(2) 0.11538(9) 0.0246(5) Uani 1 1 d . . .
O1 O 0.2471(5) 0.4554(11) 0.0953(5) 0.0304(17) Uani 1 1 d U . .
O1W O 0.1535(5) 0.4069(11) 0.1228(5) 0.029(2) Uani 1 1 d U . .
N1 N 0.4086(6) 0.7378(13) 0.2079(6) 0.028(2) Uani 1 1 d U . .
C1 C 0.3809(7) 0.7950(17) 0.2382(8) 0.031(2) Uani 1 1 d U . .
H1A H 0.4023 0.8381 0.2758 0.037 Uiso 1 1 calc R . .
Mo2 Mo 0.11773(5) -0.18898(13) 0.03644(6) 0.0216(4) Uani 1 1 d . . .
O2 O 0.3442(5) 0.3654(12) 0.0579(5) 0.032(2) Uani 1 1 d U . .
O2W O 0.2734(5) 0.3169(12) 0.2053(5) 0.036(3) Uani 1 1 d U . .
N2 N 0.2871(5) 0.6249(14) 0.0660(6) 0.0284(18) Uani 1 1 d U . .
H2B H 0.2888 0.6668 0.0359 0.034 Uiso 1 1 calc R . .
C2 C 0.3174(7) 0.7891(17) 0.2121(7) 0.031(2) Uani 1 1 d U . .
H2A H 0.2980 0.8223 0.2336 0.038 Uiso 1 1 calc R . .
Mo3 Mo -0.00312(6) 0.23769(13) 0.09500(6) 0.0212(4) Uani 1 1 d . . .
Ni3 Ni 0.5000 0.7335(3) 0.2500 0.0235(7) Uani 1 2 d S . .
O3 O 0.3408(4) 0.2656(11) -0.0268(5) 0.0266(19) Uani 1 1 d U . .
O3W O 0.5000 0.9486(17) 0.2500 0.040(4) Uani 1 2 d SU . .
N3 N 0.2320(5) 0.3474(13) -0.0937(6) 0.0263(19) Uani 1 1 d U . .
C3 C 0.2875(7) 0.7337(17) 0.1554(7) 0.031(2) Uani 1 1 d U . .
H3A H 0.2471 0.7332 0.1363 0.037 Uiso 1 1 calc R . .
Mo4 Mo 0.11518(5) 0.04256(13) 0.13505(6) 0.0212(4) Uani 1 1 d . . .
Ni4 Ni 0.0000 0.0000 0.0000 0.0182(6) Uani 1 2 d S . .
O4W O 0.5000 0.5216(18) 0.2500 0.043(4) Uani 1 2 d SU . .
C4 C 0.3176(7) 0.6789(17) 0.1267(7) 0.029(2) Uani 1 1 d U . .
C5 C 0.3773(7) 0.6827(16) 0.1542(7) 0.028(2) Uani 1 1 d U . .
H5A H 0.3965 0.6441 0.1334 0.033 Uiso 1 1 calc R . .
C6 C 0.2562(6) 0.5108(16) 0.0557(7) 0.0239(18) Uani 1 1 d U . .
C7 C 0.2282(6) 0.4631(16) -0.0094(7) 0.0253(19) Uani 1 1 d U . .
O7 O 0.0875(4) 0.0265(10) 0.0343(4) 0.0221(18) Uiso 1 1 d U . .
O8 O 0.0208(4) -0.2029(10) 0.0007(4) 0.0214(19) Uani 1 1 d U . .
C8 C 0.2591(7) 0.3848(16) -0.0344(7) 0.0262(19) Uani 1 1 d U . .
C9 C 0.3194(6) 0.3370(16) 0.0043(7) 0.025(2) Uani 1 1 d U . .
O9 O -0.0822(4) 0.1790(10) 0.0516(4) 0.0215(19) Uiso 1 1 d U . .
C10 C 0.1779(7) 0.3874(17) -0.1314(7) 0.028(2) Uani 1 1 d U . .
H10A H 0.1610 0.3634 -0.1727 0.033 Uiso 1 1 calc R . .
O10 O 0.0204(4) 0.0153(10) 0.0925(4) 0.0225(18) Uiso 1 1 d U . .
O11 O 0.0792(4) 0.2262(11) 0.1157(5) 0.0251(18) Uani 1 1 d U . .
C11 C 0.1472(7) 0.4656(17) -0.1080(7) 0.030(2) Uani 1 1 d U . .
H11A H 0.1093 0.4918 -0.1342 0.036 Uiso 1 1 calc R . .
C12 C 0.1704(7) 0.5047(17) -0.0489(7) 0.030(2) Uani 1 1 d U . .
H12A H 0.1491 0.5574 -0.0343 0.036 Uiso 1 1 calc R . .
O13 O 0.1243(5) 0.0175(11) 0.2064(5) 0.031(2) Uiso 1 1 d U . .
O14 O 0.1795(4) 0.1157(11) 0.1445(4) 0.0249(18) Uani 1 1 d U . .
O16 O -0.0090(5) 0.4088(12) 0.0824(5) 0.037(3) Uiso 1 1 d U . .
O19 O 0.1263(5) -0.3603(11) 0.0486(5) 0.030(2) Uani 1 1 d U . .
O21 O 0.1845(4) -0.1346(11) 0.0459(5) 0.032(2) Uani 1 1 d U . .
O24 O 0.0008(5) 0.2261(11) 0.1677(5) 0.029(2) Uani 1 1 d U . .
O29 O 0.1212(4) -0.1475(10) 0.1165(4) 0.0234(18) Uani 1 1 d 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
Ni1 O3 2.026(10) 7 ?
Ni1 O2W 2.068(11) . ?
Ni1 N3 2.069(13) 7 ?
Ni1 O1 2.087(11) . ?
Ni1 O14 2.089(10) . ?
Ni1 O1W 2.092(11) . ?
O1 C6 1.217(17) . ?
N1 C5 1.308(19) . ?
N1 C1 1.36(2) . ?
N1 Ni3 2.099(13) . ?
C1 C2 1.46(2) . ?
C1 H1A 0.9300 . ?
Mo2 O19 1.698(10) . ?
Mo2 O21 1.710(10) . ?
Mo2 O9 1.923(9) 5 ?
Mo2 O29 1.955(9) . ?
Mo2 O7 2.238(10) . ?
Mo2 O8 2.244(10) . ?
O2 C9 1.201(17) . ?
N2 C6 1.33(2) . ?
N2 C4 1.43(2) . ?
N2 H2B 0.8600 . ?
C2 C3 1.36(2) . ?
C2 H2A 0.9300 . ?
Mo3 O16 1.696(12) . ?
Mo3 O24 1.733(10) . ?
Mo3 O9 1.911(10) . ?
Mo3 O11 1.947(10) . ?
Mo3 O8 2.195(9) 5 ?
Mo3 O10 2.265(10) . ?
Ni3 O24 2.017(10) 4 ?
Ni3 O24 2.017(10) 3 ?
Ni3 O3W 2.103(17) . ?
Ni3 O4W 2.073(18) . ?
Ni3 N1 2.099(13) 2_655 ?
O3 C9 1.318(18) . ?
O3 Ni1 2.027(10) 7 ?
N3 C10 1.336(19) . ?
N3 C8 1.344(19) . ?
N3 Ni1 2.069(13) 7 ?
C3 C4 1.36(2) . ?
C3 H3A 0.9300 . ?
Mo4 O13 1.665(10) . ?
Mo4 O14 1.720(10) . ?
Mo4 O29 1.935(10) . ?
Mo4 O11 1.978(10) . ?
Mo4 O10 2.193(10) . ?
Mo4 O7 2.236(9) . ?
Ni4 O7 2.035(10) 5 ?
Ni4 O7 2.035(10) . ?
Ni4 O8 2.053(10) . ?
Ni4 O8 2.053(10) 5 ?
Ni4 O10 2.079(9) 5 ?
Ni4 O10 2.079(9) . ?
C4 C5 1.37(2) . ?
C5 H5A 0.9300 . ?
C6 C7 1.49(2) . ?
C7 C12 1.42(2) . ?
C7 C8 1.42(2) . ?
O8 Mo3 2.195(9) 5 ?
C8 C9 1.48(2) . ?
O9 Mo2 1.923(9) 5 ?
C10 C11 1.39(2) . ?
C10 H10A 0.9300 . ?
C11 C12 1.34(2) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
O24 Ni3 2.017(10) 3_445 ?

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 Ni1 O2W 178.1(4) 7 . ?
O3 Ni1 N3 80.7(5) 7 7 ?
O2W Ni1 N3 97.4(5) . 7 ?
O3 Ni1 O1 94.8(4) 7 . ?
O2W Ni1 O1 84.9(4) . . ?
N3 Ni1 O1 92.9(5) 7 . ?
O3 Ni1 O14 90.3(4) 7 . ?
O2W Ni1 O14 90.3(4) . . ?
N3 Ni1 O14 94.7(5) 7 . ?
O1 Ni1 O14 171.4(4) . . ?
O3 Ni1 O1W 91.1(4) 7 . ?
O2W Ni1 O1W 90.7(4) . . ?
N3 Ni1 O1W 171.2(5) 7 . ?
O1 Ni1 O1W 84.5(4) . . ?
O14 Ni1 O1W 88.5(4) . . ?
C6 O1 Ni1 142.9(11) . . ?
C5 N1 C1 118.5(14) . . ?
C5 N1 Ni3 122.3(10) . . ?
C1 N1 Ni3 119.2(11) . . ?
N1 C1 C2 120.1(15) . . ?
N1 C1 H1A 119.9 . . ?
C2 C1 H1A 119.9 . . ?
O19 Mo2 O21 103.9(5) . . ?
O19 Mo2 O9 101.8(5) . 5 ?
O21 Mo2 O9 94.6(5) . 5 ?
O19 Mo2 O29 94.9(5) . . ?
O21 Mo2 O29 101.9(5) . . ?
O9 Mo2 O29 152.9(4) 5 . ?
O19 Mo2 O7 161.7(4) . . ?
O21 Mo2 O7 91.5(4) . . ?
O9 Mo2 O7 86.6(4) 5 . ?
O29 Mo2 O7 71.8(4) . . ?
O19 Mo2 O8 92.4(5) . . ?
O21 Mo2 O8 160.6(4) . . ?
O9 Mo2 O8 71.4(4) 5 . ?
O29 Mo2 O8 86.9(4) . . ?
O7 Mo2 O8 74.7(4) . . ?
C6 N2 C4 120.8(13) . . ?
C6 N2 H2B 119.6 . . ?
C4 N2 H2B 119.6 . . ?
C3 C2 C1 118.1(15) . . ?
C3 C2 H2A 120.9 . . ?
C1 C2 H2A 120.9 . . ?
O16 Mo3 O24 102.1(5) . . ?
O16 Mo3 O9 102.1(5) . . ?
O24 Mo3 O9 96.1(5) . . ?
O16 Mo3 O11 95.8(5) . . ?
O24 Mo3 O11 100.0(5) . . ?
O9 Mo3 O11 152.8(4) . . ?
O16 Mo3 O8 90.0(4) . 5 ?
O24 Mo3 O8 165.1(5) . 5 ?
O9 Mo3 O8 72.7(4) . 5 ?
O11 Mo3 O8 87.1(4) . 5 ?
O16 Mo3 O10 161.0(5) . . ?
O24 Mo3 O10 94.0(4) . . ?
O9 Mo3 O10 85.9(4) . . ?
O11 Mo3 O10 71.3(4) . . ?
O8 Mo3 O10 75.7(3) 5 . ?
O24 Ni3 O24 175.9(6) 4 3 ?
O24 Ni3 O3W 92.1(3) 4 . ?
O24 Ni3 O3W 92.1(3) 3 . ?
O24 Ni3 O4W 87.9(3) 4 . ?
O24 Ni3 O4W 87.9(3) 3 . ?
O3W Ni3 O4W 180.000(6) . . ?
O24 Ni3 N1 91.2(5) 4 2_655 ?
O24 Ni3 N1 88.8(5) 3 2_655 ?
O3W Ni3 N1 88.9(4) . 2_655 ?
O4W Ni3 N1 91.1(4) . 2_655 ?
O24 Ni3 N1 88.8(5) 4 . ?
O24 Ni3 N1 91.2(5) 3 . ?
O3W Ni3 N1 88.9(4) . . ?
O4W Ni3 N1 91.1(4) . . ?
N1 Ni3 N1 177.7(7) 2_655 . ?
C9 O3 Ni1 116.5(9) . 7 ?
C10 N3 C8 122.6(14) . . ?
C10 N3 Ni1 126.8(11) . 7 ?
C8 N3 Ni1 110.5(10) . 7 ?
C2 C3 C4 119.2(16) . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 H3A 120.4 . . ?
O13 Mo4 O14 104.2(5) . . ?
O13 Mo4 O29 96.6(5) . . ?
O14 Mo4 O29 105.0(4) . . ?
O13 Mo4 O11 102.4(5) . . ?
O14 Mo4 O11 88.4(5) . . ?
O29 Mo4 O11 153.4(4) . . ?
O13 Mo4 O10 94.7(4) . . ?
O14 Mo4 O10 155.6(4) . . ?
O29 Mo4 O10 87.7(4) . . ?
O11 Mo4 O10 72.3(4) . . ?
O13 Mo4 O7 164.5(5) . . ?
O14 Mo4 O7 89.4(4) . . ?
O29 Mo4 O7 72.2(4) . . ?
O11 Mo4 O7 85.2(4) . . ?
O10 Mo4 O7 74.5(4) . . ?
O7 Ni4 O7 179.998(1) 5 . ?
O7 Ni4 O8 96.7(4) 5 . ?
O7 Ni4 O8 83.3(4) . . ?
O7 Ni4 O8 83.3(4) 5 5 ?
O7 Ni4 O8 96.7(4) . 5 ?
O8 Ni4 O8 180.0 . 5 ?
O7 Ni4 O10 81.3(4) 5 5 ?
O7 Ni4 O10 98.7(4) . 5 ?
O8 Ni4 O10 83.0(4) . 5 ?
O8 Ni4 O10 97.0(4) 5 5 ?
O7 Ni4 O10 98.7(4) 5 . ?
O7 Ni4 O10 81.3(4) . . ?
O8 Ni4 O10 97.0(4) . . ?
O8 Ni4 O10 83.0(4) 5 . ?
O10 Ni4 O10 179.997(1) 5 . ?
C5 C4 C3 120.3(15) . . ?
C5 C4 N2 119.5(14) . . ?
C3 C4 N2 120.1(14) . . ?
N1 C5 C4 123.6(15) . . ?
N1 C5 H5A 118.2 . . ?
C4 C5 H5A 118.2 . . ?
O1 C6 N2 122.4(15) . . ?
O1 C6 C7 122.1(14) . . ?
N2 C6 C7 115.3(13) . . ?
C12 C7 C8 118.6(14) . . ?
C12 C7 C6 119.4(14) . . ?
C8 C7 C6 121.8(13) . . ?
Ni4 O7 Mo4 102.1(4) . . ?
Ni4 O7 Mo2 101.4(4) . . ?
Mo4 O7 Mo2 96.0(4) . . ?
Ni4 O8 Mo3 102.2(4) . 5 ?
Ni4 O8 Mo2 100.6(4) . . ?
Mo3 O8 Mo2 95.0(3) 5 . ?
N3 C8 C7 119.1(14) . . ?
N3 C8 C9 119.3(14) . . ?
C7 C8 C9 121.5(14) . . ?
O2 C9 O3 126.3(14) . . ?
O2 C9 C8 120.9(14) . . ?
O3 C9 C8 112.8(13) . . ?
Mo2 O9 Mo3 117.2(5) 5 . ?
N3 C10 C11 119.0(15) . . ?
N3 C10 H10A 120.5 . . ?
C11 C10 H10A 120.5 . . ?
Ni4 O10 Mo4 102.1(4) . . ?
Ni4 O10 Mo3 99.1(4) . . ?
Mo4 O10 Mo3 97.1(4) . . ?
Mo3 O11 Mo4 116.8(5) . . ?
C12 C11 C10 122.4(15) . . ?
C12 C11 H11A 118.8 . . ?
C10 C11 H11A 118.8 . . ?
C11 C12 C7 118.1(15) . . ?
C11 C12 H12A 120.9 . . ?
C7 C12 H12A 120.9 . . ?
Mo4 O14 Ni1 143.4(6) . . ?
Mo3 O24 Ni3 173.2(6) . 3_445 ?
Mo2 O29 Mo4 117.4(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
O3 Ni1 O1 C6 -28.4(17) 7 . . . ?
O2W Ni1 O1 C6 149.7(17) . . . . ?
N3 Ni1 O1 C6 52.4(17) 7 . . . ?
O14 Ni1 O1 C6 -155(2) . . . . ?
O1W Ni1 O1 C6 -119.1(16) . . . . ?
C5 N1 C1 C2 3(2) . . . . ?
Ni3 N1 C1 C2 -174.9(12) . . . . ?
N1 C1 C2 C3 -4(2) . . . . ?
C5 N1 Ni3 O24 -148.0(13) . . . 4 ?
C1 N1 Ni3 O24 29.6(12) . . . 4 ?
C5 N1 Ni3 O24 27.9(13) . . . 3 ?
C1 N1 Ni3 O24 -154.6(12) . . . 3 ?
C5 N1 Ni3 O3W 119.9(12) . . . . ?
C1 N1 Ni3 O3W -62.5(12) . . . . ?
C5 N1 Ni3 O4W -60.1(12) . . . . ?
C1 N1 Ni3 O4W 117.5(12) . . . . ?
C5 N1 Ni3 N1 119.9(13) . . . 2_655 ?
C1 N1 Ni3 N1 -62.5(11) . . . 2_655 ?
C1 C2 C3 C4 4(2) . . . . ?
C2 C3 C4 C5 -2(3) . . . . ?
C2 C3 C4 N2 -177.6(15) . . . . ?
C6 N2 C4 C5 114.3(17) . . . . ?
C6 N2 C4 C3 -70(2) . . . . ?
C1 N1 C5 C4 0(2) . . . . ?
Ni3 N1 C5 C4 177.2(13) . . . . ?
C3 C4 C5 N1 0(3) . . . . ?
N2 C4 C5 N1 175.7(15) . . . . ?
Ni1 O1 C6 N2 -169.5(11) . . . . ?
Ni1 O1 C6 C7 17(2) . . . . ?
C4 N2 C6 O1 8(2) . . . . ?
C4 N2 C6 C7 -177.9(13) . . . . ?
O1 C6 C7 C12 81(2) . . . . ?
N2 C6 C7 C12 -92.5(17) . . . . ?
O1 C6 C7 C8 -103.0(18) . . . . ?
N2 C6 C7 C8 83.1(18) . . . . ?
O7 Ni4 O7 Mo4 -161.5(8) 5 . . . ?
O8 Ni4 O7 Mo4 -97.6(4) . . . . ?
O8 Ni4 O7 Mo4 82.4(4) 5 . . . ?
O10 Ni4 O7 Mo4 -179.5(4) 5 . . . ?
O10 Ni4 O7 Mo4 0.5(4) . . . . ?
O7 Ni4 O7 Mo2 -62.8(8) 5 . . . ?
O8 Ni4 O7 Mo2 1.1(4) . . . . ?
O8 Ni4 O7 Mo2 -178.9(4) 5 . . . ?
O10 Ni4 O7 Mo2 -80.8(4) 5 . . . ?
O10 Ni4 O7 Mo2 99.2(4) . . . . ?
O13 Mo4 O7 Ni4 46.9(18) . . . . ?
O14 Mo4 O7 Ni4 -162.0(5) . . . . ?
O29 Mo4 O7 Ni4 92.1(5) . . . . ?
O11 Mo4 O7 Ni4 -73.5(5) . . . . ?
O10 Mo4 O7 Ni4 -0.5(4) . . . . ?
O13 Mo4 O7 Mo2 -56.1(18) . . . . ?
O14 Mo4 O7 Mo2 95.0(4) . . . . ?
O29 Mo4 O7 Mo2 -10.9(4) . . . . ?
O11 Mo4 O7 Mo2 -176.5(4) . . . . ?
O10 Mo4 O7 Mo2 -103.5(4) . . . . ?
O19 Mo2 O7 Ni4 -47.4(15) . . . . ?
O21 Mo2 O7 Ni4 165.1(5) . . . . ?
O9 Mo2 O7 Ni4 70.6(4) 5 . . . ?
O29 Mo2 O7 Ni4 -92.8(5) . . . . ?
O8 Mo2 O7 Ni4 -1.0(3) . . . . ?
O19 Mo2 O7 Mo4 56.2(15) . . . . ?
O21 Mo2 O7 Mo4 -91.2(5) . . . . ?
O9 Mo2 O7 Mo4 174.2(4) 5 . . . ?
O29 Mo2 O7 Mo4 10.8(4) . . . . ?
O8 Mo2 O7 Mo4 102.6(4) . . . . ?
O7 Ni4 O8 Mo3 81.4(4) 5 . . 5 ?
O7 Ni4 O8 Mo3 -98.6(4) . . . 5 ?
O8 Ni4 O8 Mo3 87.9(13) 5 . . 5 ?
O10 Ni4 O8 Mo3 1.0(4) 5 . . 5 ?
O10 Ni4 O8 Mo3 -179.0(4) . . . 5 ?
O7 Ni4 O8 Mo2 178.9(4) 5 . . . ?
O7 Ni4 O8 Mo2 -1.1(4) . . . . ?
O8 Ni4 O8 Mo2 -174.5(13) 5 . . . ?
O10 Ni4 O8 Mo2 98.5(4) 5 . . . ?
O10 Ni4 O8 Mo2 -81.5(4) . . . . ?
O19 Mo2 O8 Ni4 167.8(5) . . . . ?
O21 Mo2 O8 Ni4 -44.9(14) . . . . ?
O9 Mo2 O8 Ni4 -90.5(4) 5 . . . ?
O29 Mo2 O8 Ni4 73.0(4) . . . . ?
O7 Mo2 O8 Ni4 1.0(3) . . . . ?
O19 Mo2 O8 Mo3 -88.7(4) . . . 5 ?
O21 Mo2 O8 Mo3 58.5(14) . . . 5 ?
O9 Mo2 O8 Mo3 12.9(4) 5 . . 5 ?
O29 Mo2 O8 Mo3 176.4(4) . . . 5 ?
O7 Mo2 O8 Mo3 104.4(4) . . . 5 ?
C10 N3 C8 C7 4(2) . . . . ?
Ni1 N3 C8 C7 -176.0(11) 7 . . . ?
C10 N3 C8 C9 -179.4(14) . . . . ?
Ni1 N3 C8 C9 0.7(18) 7 . . . ?
C12 C7 C8 N3 -3(2) . . . . ?
C6 C7 C8 N3 -178.5(14) . . . . ?
C12 C7 C8 C9 -179.5(15) . . . . ?
C6 C7 C8 C9 5(2) . . . . ?
Ni1 O3 C9 O2 175.5(13) 7 . . . ?
Ni1 O3 C9 C8 -5.6(16) 7 . . . ?
N3 C8 C9 O2 -177.9(15) . . . . ?
C7 C8 C9 O2 -1(2) . . . . ?
N3 C8 C9 O3 3(2) . . . . ?
C7 C8 C9 O3 179.8(14) . . . . ?
O16 Mo3 O9 Mo2 69.3(6) . . . 5 ?
O24 Mo3 O9 Mo2 173.1(6) . . . 5 ?
O11 Mo3 O9 Mo2 -60.9(11) . . . 5 ?
O8 Mo3 O9 Mo2 -16.9(5) 5 . . 5 ?
O10 Mo3 O9 Mo2 -93.3(5) . . . 5 ?
C8 N3 C10 C11 -3(2) . . . . ?
Ni1 N3 C10 C11 176.8(11) 7 . . . ?
O7 Ni4 O10 Mo4 179.5(4) 5 . . . ?
O7 Ni4 O10 Mo4 -0.5(4) . . . . ?
O8 Ni4 O10 Mo4 81.6(4) . . . . ?
O8 Ni4 O10 Mo4 -98.4(4) 5 . . . ?
O10 Ni4 O10 Mo4 -170.8(4) 5 . . . ?
O7 Ni4 O10 Mo3 -81.2(4) 5 . . . ?
O7 Ni4 O10 Mo3 98.8(4) . . . . ?
O8 Ni4 O10 Mo3 -179.0(4) . . . . ?
O8 Ni4 O10 Mo3 1.0(4) 5 . . . ?
O10 Ni4 O10 Mo3 -71.4(6) 5 . . . ?
O13 Mo4 O10 Ni4 -168.1(5) . . . . ?
O14 Mo4 O10 Ni4 50.9(12) . . . . ?
O29 Mo4 O10 Ni4 -71.7(4) . . . . ?
O11 Mo4 O10 Ni4 90.3(5) . . . . ?
O7 Mo4 O10 Ni4 0.5(4) . . . . ?
O13 Mo4 O10 Mo3 91.0(5) . . . . ?
O14 Mo4 O10 Mo3 -50.0(11) . . . . ?
O29 Mo4 O10 Mo3 -172.6(4) . . . . ?
O11 Mo4 O10 Mo3 -10.5(3) . . . . ?
O7 Mo4 O10 Mo3 -100.4(4) . . . . ?
O16 Mo3 O10 Ni4 -43.6(15) . . . . ?
O24 Mo3 O10 Ni4 168.1(5) . . . . ?
O9 Mo3 O10 Ni4 72.3(4) . . . . ?
O11 Mo3 O10 Ni4 -92.7(5) . . . . ?
O8 Mo3 O10 Ni4 -0.9(4) 5 . . . ?
O16 Mo3 O10 Mo4 59.9(15) . . . . ?
O24 Mo3 O10 Mo4 -88.4(5) . . . . ?
O9 Mo3 O10 Mo4 175.8(4) . . . . ?
O11 Mo3 O10 Mo4 10.8(4) . . . . ?
O8 Mo3 O10 Mo4 102.6(4) 5 . . . ?
O16 Mo3 O11 Mo4 -179.0(6) . . . . ?
O24 Mo3 O11 Mo4 77.6(6) . . . . ?
O9 Mo3 O11 Mo4 -47.7(11) . . . . ?
O8 Mo3 O11 Mo4 -89.3(5) 5 . . . ?
O10 Mo3 O11 Mo4 -13.3(4) . . . . ?
O13 Mo4 O11 Mo3 -77.4(6) . . . . ?
O14 Mo4 O11 Mo3 178.5(6) . . . . ?
O29 Mo4 O11 Mo3 57.1(11) . . . . ?
O10 Mo4 O11 Mo3 13.7(5) . . . . ?
O7 Mo4 O11 Mo3 89.0(5) . . . . ?
N3 C10 C11 C12 1(2) . . . . ?
C10 C11 C12 C7 0(2) . . . . ?
C8 C7 C12 C11 1(2) . . . . ?
C6 C7 C12 C11 176.9(14) . . . . ?
O13 Mo4 O14 Ni1 -132.3(9) . . . . ?
O29 Mo4 O14 Ni1 126.8(9) . . . . ?
O11 Mo4 O14 Ni1 -29.9(10) . . . . ?
O10 Mo4 O14 Ni1 7.4(17) . . . . ?
O7 Mo4 O14 Ni1 55.3(9) . . . . ?
O3 Ni1 O14 Mo4 -47.1(10) 7 . . . ?
O2W Ni1 O14 Mo4 134.7(10) . . . . ?
N3 Ni1 O14 Mo4 -127.8(10) 7 . . . ?
O1 Ni1 O14 Mo4 79(3) . . . . ?
O1W Ni1 O14 Mo4 44.0(10) . . . . ?
O16 Mo3 O24 Ni3 27(6) . . . 3_445 ?
O9 Mo3 O24 Ni3 -77(6) . . . 3_445 ?
O11 Mo3 O24 Ni3 125(6) . . . 3_445 ?
O8 Mo3 O24 Ni3 -118(6) 5 . . 3_445 ?
O10 Mo3 O24 Ni3 -163(6) . . . 3_445 ?
O19 Mo2 O29 Mo4 178.9(6) . . . . ?
O21 Mo2 O29 Mo4 73.6(6) . . . . ?
O9 Mo2 O29 Mo4 -52.8(12) 5 . . . ?
O7 Mo2 O29 Mo4 -14.0(5) . . . . ?
O8 Mo2 O29 Mo4 -88.9(5) . . . . ?
O13 Mo4 O29 Mo2 -177.0(6) . . . . ?
O14 Mo4 O29 Mo2 -70.4(6) . . . . ?
O11 Mo4 O29 Mo2 47.5(12) . . . . ?
O10 Mo4 O29 Mo2 88.5(5) . . . . ?
O7 Mo4 O29 Mo2 14.0(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.12
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.273
_refine_diff_density_min         -2.116
_refine_diff_density_rms         0.354

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.202 0.250 253 137 ' '
2 0.562 0.098 0.514 6 3 ' '
3 1.000 0.297 0.750 252 134 ' '
4 0.438 0.098 0.986 6 2 ' '
5 0.062 0.402 0.014 6 3 ' '
6 0.938 0.402 0.486 6 2 ' '
7 0.000 0.702 0.250 253 137 ' '
8 0.062 0.598 0.514 6 3 ' '
9 0.500 0.797 0.750 252 134 ' '
10 0.938 0.598 0.986 6 2 ' '
11 0.562 0.902 0.014 6 3 ' '
12 0.438 0.902 0.486 6 2 ' '
_platon_squeeze_details          
;
;
