# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_140410d
_database_code_depnum_ccdc_archive 'CCDC 1032252'
_audit_update_record             
;
2014-11-01 deposited with the CCDC.
2016-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H48 Mo8 N24 O32'
_chemical_formula_weight         2144.54

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/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                   16.6099(14)
_cell_length_b                   14.2716(11)
_cell_length_c                   26.463(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.849(2)
_cell_angle_gamma                90.00
_cell_volume                     6259.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6635
_cell_measurement_theta_min      2.8545
_cell_measurement_theta_max      28.1695

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4192
_exptl_absorpt_coefficient_mu    1.662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'Oxford XCalibur Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15363
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.85
_diffrn_reflns_theta_max         25.01
_reflns_number_total             5494
_reflns_number_gt                4379
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'

_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)+(0.0251P)²+32.7289P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5494
_refine_ls_number_parameters     470
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0734
_refine_ls_wR_factor_gt          0.0645
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_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 0.53822(2) 0.66322(3) 0.368433(15) 0.01933(11) Uani 1 1 d . . .
Mo2 Mo 0.72516(2) 0.61549(3) 0.408482(15) 0.01835(11) Uani 1 1 d . . .
Mo3 Mo 0.67111(2) 0.80642(3) 0.468789(15) 0.01852(11) Uani 1 1 d . . .
Mo4 Mo 0.49946(3) 0.89796(3) 0.318034(16) 0.02393(11) Uani 1 1 d . . .
N1 N 0.6545(2) 0.6726(3) 0.26355(15) 0.0261(10) Uani 1 1 d . . .
N2 N 0.6105(2) 0.7156(3) 0.29684(15) 0.0248(9) Uani 1 1 d . . .
N3 N 0.5784(2) 0.7922(3) 0.27662(15) 0.0240(9) Uani 1 1 d . . .
N4 N 0.6001(2) 0.8009(3) 0.22970(15) 0.0243(9) Uani 1 1 d . . .
H4 H 0.5867 0.8449 0.2086 0.029 Uiso 1 1 calc R . .
N5 N 0.8255(2) 0.6800(3) 0.04817(16) 0.0292(10) Uani 1 1 d . . .
N6 N 0.8970(3) 0.6191(4) -0.0080(2) 0.0482(13) Uani 1 1 d . . .
H6 H 0.9200 0.5782 -0.0261 0.058 Uiso 1 1 calc R . .
N7 N 0.6183(2) 0.6500(3) 0.50901(14) 0.0196(9) Uani 1 1 d . . .
N8 N 0.6453(2) 0.5795(3) 0.48086(14) 0.0216(9) Uani 1 1 d . . .
N9 N 0.6250(2) 0.4980(3) 0.49782(16) 0.0267(10) Uani 1 1 d . . .
N10 N 0.5838(2) 0.5164(3) 0.53805(15) 0.0271(10) Uani 1 1 d . . .
H10 H 0.5631 0.4749 0.5568 0.033 Uiso 1 1 calc R . .
N11 N 0.4118(2) 0.7624(3) 0.70534(15) 0.0271(10) Uani 1 1 d . . .
N12 N 0.3447(3) 0.7658(4) 0.77266(16) 0.0374(11) Uani 1 1 d . . .
O1 O 0.63895(17) 0.7321(2) 0.41284(11) 0.0188(7) Uani 1 1 d . . .
O2 O 0.62883(18) 0.5757(2) 0.37186(12) 0.0211(7) Uani 1 1 d . . .
O3 O 0.49930(19) 0.7875(2) 0.35956(12) 0.0229(7) Uani 1 1 d . . .
O4 O 0.49065(19) 0.6312(2) 0.42218(13) 0.0269(8) Uani 1 1 d . . .
O5 O 0.4839(2) 0.6051(2) 0.32198(14) 0.0330(9) Uani 1 1 d . . .
O6 O 0.76725(17) 0.6988(2) 0.46460(11) 0.0196(7) Uani 1 1 d . . .
O7 O 0.7815(2) 0.6578(3) 0.36216(12) 0.0318(9) Uani 1 1 d . . .
O8 O 0.7694(2) 0.5116(2) 0.42505(13) 0.0327(9) Uani 1 1 d . . .
O9 O 0.5843(2) 0.8528(2) 0.48830(13) 0.0326(9) Uani 1 1 d . . .
O10 O 0.7175(2) 0.8981(2) 0.44159(13) 0.0293(8) Uani 1 1 d . . .
O11 O 0.5839(2) 0.9523(3) 0.34366(14) 0.0389(9) Uani 1 1 d . . .
O12 O 0.4216(2) 0.9618(2) 0.33979(13) 0.0349(9) Uani 1 1 d . . .
O13 O 0.5000 0.9452(3) 0.2500 0.0276(11) Uani 1 2 d S . .
O14 O 0.5331(3) 0.9821(3) 0.56051(17) 0.0591(12) Uani 1 1 d . . .
H14C H 0.5575 0.9399 0.5449 0.071 Uiso 1 1 d R . .
H14D H 0.5561 0.9885 0.5900 0.071 Uiso 1 1 d R . .
O15 O 0.7226(3) 0.4798(3) 0.2808(2) 0.0861(17) Uani 1 1 d . . .
H15C H 0.7033 0.5342 0.2753 0.103 Uiso 1 1 d R . .
H15D H 0.7267 0.4528 0.2525 0.103 Uiso 1 1 d R . .
O16 O 0.5000 0.4565(5) 0.2500 0.106(3) Uani 1 2 d S . .
H16C H 0.4943 0.4915 0.2755 0.127 Uiso 1 1 d R . .
O17 O 0.7601(3) 0.8752(4) 0.3242(2) 0.0859(18) Uani 1 1 d . . .
H17C H 0.7865 0.8280 0.3147 0.103 Uiso 1 1 d R . .
H17D H 0.7542 0.8704 0.3557 0.103 Uiso 1 1 d R . .
C1 C 0.6472(3) 0.7269(3) 0.22203(19) 0.0241(11) Uani 1 1 d . . .
C2 C 0.6892(3) 0.7125(4) 0.17548(18) 0.0267(11) Uani 1 1 d . . .
C3 C 0.7062(3) 0.7881(4) 0.1455(2) 0.0322(12) Uani 1 1 d . . .
H3 H 0.6878 0.8472 0.1540 0.039 Uiso 1 1 calc R . .
C4 C 0.7495(3) 0.7782(4) 0.1034(2) 0.0337(13) Uani 1 1 d . . .
H4A H 0.7605 0.8300 0.0837 0.040 Uiso 1 1 calc R . .
C5 C 0.7767(3) 0.6899(3) 0.09048(19) 0.0248(11) Uani 1 1 d . . .
C6 C 0.7578(3) 0.6130(4) 0.1186(2) 0.0387(14) Uani 1 1 d . . .
H6A H 0.7747 0.5536 0.1095 0.046 Uiso 1 1 calc R . .
C7 C 0.7131(3) 0.6249(4) 0.1609(2) 0.0359(13) Uani 1 1 d . . .
H7A H 0.6993 0.5728 0.1796 0.043 Uiso 1 1 calc R . .
C8 C 0.8512(4) 0.5999(4) 0.0290(2) 0.0462(16) Uani 1 1 d . . .
H8 H 0.8387 0.5401 0.0401 0.055 Uiso 1 1 calc R . .
C9 C 0.9024(3) 0.7130(4) -0.0135(2) 0.0399(14) Uani 1 1 d . . .
H9A H 0.9316 0.7445 -0.0371 0.048 Uiso 1 1 calc R . .
C10 C 0.8584(3) 0.7517(4) 0.0208(2) 0.0355(13) Uani 1 1 d . . .
H10A H 0.8509 0.8155 0.0258 0.043 Uiso 1 1 calc R . .
C11 C 0.5792(3) 0.6100(3) 0.54512(18) 0.0229(11) Uani 1 1 d . . .
C12 C 0.5356(3) 0.6527(4) 0.58563(18) 0.0248(11) Uani 1 1 d . . .
C13 C 0.5471(3) 0.7441(4) 0.5999(2) 0.0345(13) Uani 1 1 d . . .
H13 H 0.5833 0.7812 0.5835 0.041 Uiso 1 1 calc R . .
C14 C 0.5050(3) 0.7821(4) 0.6389(2) 0.0358(13) Uani 1 1 d . . .
H14 H 0.5125 0.8445 0.6483 0.043 Uiso 1 1 calc R . .
C15 C 0.4526(3) 0.7269(4) 0.66307(19) 0.0264(11) Uani 1 1 d . . .
C16 C 0.4359(3) 0.6369(4) 0.6464(2) 0.0387(14) Uani 1 1 d . . .
H16 H 0.3968 0.6015 0.6612 0.046 Uiso 1 1 calc R . .
C17 C 0.4774(3) 0.5998(4) 0.6076(2) 0.0383(14) Uani 1 1 d . . .
H17 H 0.4663 0.5392 0.5963 0.046 Uiso 1 1 calc R . .
C18 C 0.3733(3) 0.7109(4) 0.7384(2) 0.0346(13) Uani 1 1 d . . .
H18 H 0.3677 0.6461 0.7373 0.042 Uiso 1 1 calc R . .
C19 C 0.3644(4) 0.8558(4) 0.7623(2) 0.0461(16) Uani 1 1 d . . .
H19 H 0.3514 0.9086 0.7808 0.055 Uiso 1 1 calc R . .
C20 C 0.4063(3) 0.8547(4) 0.7202(2) 0.0412(15) Uani 1 1 d . . .
H20 H 0.4275 0.9064 0.7043 0.049 Uiso 1 1 calc R . .


_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 O5 1.693(3) . ?
Mo1 O4 1.734(3) . ?
Mo1 O3 1.897(3) . ?
Mo1 O2 1.953(3) . ?
Mo1 O1 2.209(3) . ?
Mo1 N2 2.428(4) . ?
Mo2 O8 1.699(3) . ?
Mo2 O7 1.701(3) . ?
Mo2 O2 1.901(3) . ?
Mo2 O6 1.992(3) . ?
Mo2 O1 2.203(3) . ?
Mo2 N8 2.456(4) . ?
Mo3 O9 1.698(3) . ?
Mo3 O10 1.702(3) . ?
Mo3 O1 1.870(3) . ?
Mo3 O6 1.980(3) 7_666 ?
Mo3 O6 2.224(3) . ?
Mo4 O11 1.703(4) . ?
Mo4 O12 1.713(3) . ?
Mo4 O3 1.921(3) . ?
Mo4 O13 1.9230(16) . ?
Mo4 N3 2.322(4) . ?
Mo4 N4 2.443(4) 2_655 ?
N1 N2 1.332(5) . ?
N1 C1 1.343(6) . ?
N2 N3 1.314(5) . ?
N3 N4 1.322(5) . ?
N4 C1 1.338(6) . ?
N4 Mo4 2.443(4) 2_655 ?
N4 H4 0.8600 . ?
N5 C8 1.332(7) . ?
N5 C10 1.387(7) . ?
N5 C5 1.433(6) . ?
N6 C8 1.309(7) . ?
N6 C9 1.351(7) . ?
N6 H6 0.8600 . ?
N7 C11 1.321(6) . ?
N7 N8 1.347(5) . ?
N8 N9 1.299(5) . ?
N9 N10 1.330(5) . ?
N10 C11 1.351(6) . ?
N10 H10 0.8600 . ?
N11 C18 1.338(6) . ?
N11 C20 1.379(7) . ?
N11 C15 1.439(6) . ?
N12 C18 1.312(7) . ?
N12 C19 1.358(8) . ?
O6 Mo3 1.980(3) 7_666 ?
O13 Mo4 1.9230(16) 2_655 ?
O14 H14C 0.8499 . ?
O14 H14D 0.8499 . ?
O15 H15C 0.8500 . ?
O15 H15D 0.8500 . ?
O16 H16C 0.8500 . ?
O17 H17C 0.8500 . ?
O17 H17D 0.8500 . ?
C1 C2 1.470(7) . ?
C2 C7 1.374(7) . ?
C2 C3 1.381(7) . ?
C3 C4 1.374(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.373(7) . ?
C6 C7 1.395(7) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.326(8) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.467(7) . ?
C12 C13 1.368(7) . ?
C12 C17 1.386(7) . ?
C13 C14 1.396(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.364(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.381(7) . ?
C16 C17 1.379(7) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.353(8) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?

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
O5 Mo1 O4 102.49(17) . . ?
O5 Mo1 O3 101.99(15) . . ?
O4 Mo1 O3 100.23(14) . . ?
O5 Mo1 O2 95.27(15) . . ?
O4 Mo1 O2 100.69(14) . . ?
O3 Mo1 O2 149.18(13) . . ?
O5 Mo1 O1 162.19(15) . . ?
O4 Mo1 O1 92.94(14) . . ?
O3 Mo1 O1 83.67(12) . . ?
O2 Mo1 O1 72.90(12) . . ?
O5 Mo1 N2 81.48(16) . . ?
O4 Mo1 N2 176.00(15) . . ?
O3 Mo1 N2 78.32(14) . . ?
O2 Mo1 N2 79.24(13) . . ?
O1 Mo1 N2 83.20(12) . . ?
O8 Mo2 O7 104.25(17) . . ?
O8 Mo2 O2 101.88(15) . . ?
O7 Mo2 O2 102.89(15) . . ?
O8 Mo2 O6 101.77(15) . . ?
O7 Mo2 O6 98.23(15) . . ?
O2 Mo2 O6 143.09(13) . . ?
O8 Mo2 O1 156.47(14) . . ?
O7 Mo2 O1 99.23(15) . . ?
O2 Mo2 O1 74.00(12) . . ?
O6 Mo2 O1 72.97(11) . . ?
O8 Mo2 N8 82.14(15) . . ?
O7 Mo2 N8 170.99(15) . . ?
O2 Mo2 N8 81.66(13) . . ?
O6 Mo2 N8 74.00(12) . . ?
O1 Mo2 N8 74.35(12) . . ?
O9 Mo3 O10 104.28(17) . . ?
O9 Mo3 O1 105.00(15) . . ?
O10 Mo3 O1 102.40(15) . . ?
O9 Mo3 O6 98.20(15) . 7_666 ?
O10 Mo3 O6 100.58(14) . 7_666 ?
O1 Mo3 O6 141.89(13) . 7_666 ?
O9 Mo3 O6 155.72(15) . . ?
O10 Mo3 O6 99.38(14) . . ?
O1 Mo3 O6 74.72(12) . . ?
O6 Mo3 O6 71.84(13) 7_666 . ?
O11 Mo4 O12 104.13(18) . . ?
O11 Mo4 O3 100.29(16) . . ?
O12 Mo4 O3 102.35(15) . . ?
O11 Mo4 O13 99.08(14) . . ?
O12 Mo4 O13 100.34(15) . . ?
O3 Mo4 O13 145.40(16) . . ?
O11 Mo4 N3 90.48(17) . . ?
O12 Mo4 N3 165.31(16) . . ?
O3 Mo4 N3 76.06(13) . . ?
O13 Mo4 N3 75.39(14) . . ?
O11 Mo4 N4 167.12(16) . 2_655 ?
O12 Mo4 N4 88.57(15) . 2_655 ?
O3 Mo4 N4 78.68(13) . 2_655 ?
O13 Mo4 N4 76.13(13) . 2_655 ?
N3 Mo4 N4 76.77(13) . 2_655 ?
N2 N1 C1 104.6(4) . . ?
N3 N2 N1 109.9(4) . . ?
N3 N2 Mo1 111.4(3) . . ?
N1 N2 Mo1 134.1(3) . . ?
N2 N3 N4 109.4(4) . . ?
N2 N3 Mo4 125.1(3) . . ?
N4 N3 Mo4 125.5(3) . . ?
N3 N4 C1 105.5(4) . . ?
N3 N4 Mo4 108.8(3) . 2_655 ?
C1 N4 Mo4 138.7(3) . 2_655 ?
N3 N4 H4 127.3 . . ?
C1 N4 H4 127.3 . . ?
Mo4 N4 H4 27.6 2_655 . ?
C8 N5 C10 106.6(5) . . ?
C8 N5 C5 126.5(4) . . ?
C10 N5 C5 126.7(4) . . ?
C8 N6 C9 109.6(5) . . ?
C8 N6 H6 125.2 . . ?
C9 N6 H6 125.2 . . ?
C11 N7 N8 105.9(4) . . ?
N9 N8 N7 112.0(4) . . ?
N9 N8 Mo2 128.5(3) . . ?
N7 N8 Mo2 119.5(3) . . ?
N8 N9 N10 105.0(4) . . ?
N9 N10 C11 110.1(4) . . ?
N9 N10 H10 125.0 . . ?
C11 N10 H10 125.0 . . ?
C18 N11 C20 107.1(4) . . ?
C18 N11 C15 125.9(4) . . ?
C20 N11 C15 127.0(4) . . ?
C18 N12 C19 108.8(5) . . ?
Mo3 O1 Mo2 108.53(13) . . ?
Mo3 O1 Mo1 147.06(16) . . ?
Mo2 O1 Mo1 96.21(12) . . ?
Mo2 O2 Mo1 116.88(16) . . ?
Mo1 O3 Mo4 145.51(18) . . ?
Mo3 O6 Mo2 140.91(17) 7_666 . ?
Mo3 O6 Mo3 108.16(13) 7_666 . ?
Mo2 O6 Mo3 103.42(12) . . ?
Mo4 O13 Mo4 139.0(3) 2_655 . ?
H14C O14 H14D 108.9 . . ?
H15C O15 H15D 108.4 . . ?
H17C O17 H17D 108.8 . . ?
N4 C1 N1 110.7(4) . . ?
N4 C1 C2 123.5(4) . . ?
N1 C1 C2 125.7(4) . . ?
C7 C2 C3 118.4(5) . . ?
C7 C2 C1 121.7(5) . . ?
C3 C2 C1 120.0(5) . . ?
C4 C3 C2 121.7(5) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 119.3(5) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
C6 C5 C4 120.2(5) . . ?
C6 C5 N5 120.3(5) . . ?
C4 C5 N5 119.5(5) . . ?
C5 C6 C7 119.4(5) . . ?
C5 C6 H6A 120.3 . . ?
C7 C6 H6A 120.3 . . ?
C2 C7 C6 121.0(5) . . ?
C2 C7 H7A 119.5 . . ?
C6 C7 H7A 119.5 . . ?
N6 C8 N5 108.8(5) . . ?
N6 C8 H8 125.6 . . ?
N5 C8 H8 125.6 . . ?
C10 C9 N6 107.1(5) . . ?
C10 C9 H9A 126.4 . . ?
N6 C9 H9A 126.4 . . ?
C9 C10 N5 107.8(5) . . ?
C9 C10 H10A 126.1 . . ?
N5 C10 H10A 126.1 . . ?
N7 C11 N10 107.0(4) . . ?
N7 C11 C12 129.8(4) . . ?
N10 C11 C12 123.2(4) . . ?
C13 C12 C17 119.5(5) . . ?
C13 C12 C11 122.1(4) . . ?
C17 C12 C11 118.3(5) . . ?
C12 C13 C14 120.4(5) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 119.3(5) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 120.6(5) . . ?
C14 C15 N11 120.7(5) . . ?
C16 C15 N11 118.7(4) . . ?
C17 C16 C15 119.7(5) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C12 120.0(5) . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
N12 C18 N11 109.6(5) . . ?
N12 C18 H18 125.2 . . ?
N11 C18 H18 125.2 . . ?
C20 C19 N12 107.4(5) . . ?
C20 C19 H19 126.3 . . ?
N12 C19 H19 126.3 . . ?
C19 C20 N11 107.1(5) . . ?
C19 C20 H20 126.5 . . ?
N11 C20 H20 126.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.417
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.116
####################################################################### 
# 
# 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_140123b
_database_code_depnum_ccdc_archive 'CCDC 1032253'
_audit_update_record             
;
2014-11-01 deposited with the CCDC.
2016-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H18 Mo4 N14 O13'
_chemical_formula_weight         1022.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 '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                   7.9900(12)
_cell_length_b                   12.086(3)
_cell_length_c                   16.780(3)
_cell_angle_alpha                107.73(2)
_cell_angle_beta                 91.705(14)
_cell_angle_gamma                101.866(17)
_cell_volume                     1503.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    590
_cell_measurement_theta_min      3.9520
_cell_measurement_theta_max      60.2390

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             992
_exptl_absorpt_coefficient_mu    14.158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.09310
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford XCalibur Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            1022
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.1003
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.78
_diffrn_reflns_theta_max         24.99
_reflns_number_total             524
_reflns_number_gt                382
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'

_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)+(0.3000P)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    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         524
_refine_ls_number_parameters     346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0749
_refine_ls_wR_factor_ref         0.2607
_refine_ls_wR_factor_gt          0.2345
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.001
_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 0.534(4) 0.750(3) 0.447(2) 0.057(15) Uani 1 1 d . . .
Mo2 Mo 0.908(4) 0.674(3) 0.4235(17) 0.059(14) Uani 1 1 d . . .
Mo3 Mo 0.264(3) 0.650(4) 0.5716(17) 0.061(14) Uani 1 1 d . . .
Mo4 Mo 0.670(3) 0.591(3) 0.5709(18) 0.057(15) Uani 1 1 d . . .
C1 C 0.65(3) 0.45(2) 1.19(2) 0.07(5) Uani 1 1 d . . .
H1 H 0.7222 0.5096 1.2312 0.086 Uiso 1 1 calc R . .
N2 N 0.53(4) 0.36(3) 1.206(18) 0.08(10) Uani 1 1 d . . .
N5 N 0.52(4) 0.33(3) 0.91(3) 0.07(9) Uani 1 1 d . . .
N4 N 0.44(3) 0.25(3) 0.840(19) 0.06(10) Uani 1 1 d . . .
H4 H 0.4503 0.2545 0.7901 0.075 Uiso 1 1 calc R . .
N6 N 0.33(3) 0.18(3) 0.95(2) 0.08(7) Uani 1 1 d . . .
H6A H 0.2751 0.1369 0.9733 0.093 Uiso 1 1 calc R . .
C7 C 0.10(3) -0.01(2) 0.64(2) 0.07(5) Uani 1 1 d . . .
H7 H 0.0976 0.0011 0.5892 0.086 Uiso 1 1 calc R . .
N8 N 1.11(5) 0.43(3) 1.221(18) 0.07(13) Uani 1 1 d . . .
C10 C 1.24(4) 0.52(3) 1.20(3) 0.07(5) Uani 1 1 d . . .
H10 H 1.3205 0.5744 1.2446 0.086 Uiso 1 1 calc R . .
N13 N 1.11(3) 0.39(3) 0.93(3) 0.07(12) Uani 1 1 d . . .
N12 N 1.02(4) 0.32(3) 0.85(2) 0.07(10) Uani 1 1 d . . .
H12 H 1.0424 0.3241 0.8051 0.080 Uiso 1 1 calc R . .
N11 N 0.91(4) 0.25(3) 0.96(3) 0.06(6) Uani 1 1 d . . .
H11 H 0.8363 0.2133 0.9831 0.071 Uiso 1 1 calc R . .
C17 C 0.67(3) 0.04(2) 0.656(18) 0.06(6) Uani 1 1 d . . .
H17 H 0.6693 0.0437 0.6007 0.077 Uiso 1 1 calc R . .
O1 O 0.744(17) 0.725(14) 0.537(8) 0.05(5) Uani 1 1 d . . .
O2 O 0.43(2) 0.58(2) 0.471(10) 0.06(4) Uani 1 1 d . . .
O3 O 0.68(2) 0.672(9) 0.374(7) 0.05(4) Uani 1 1 d . . .
O4 O 0.42(2) 0.789(14) 0.556(9) 0.05(4) Uani 1 1 d . . .
O5 O 0.362(19) 0.728(8) 0.378(8) 0.05(5) Uani 1 1 d . . .
O6 O 0.623(13) 0.895(17) 0.468(6) 0.05(6) Uani 1 1 d . . .
O7 O 0.779(15) 0.52(2) 0.454(9) 0.05(5) Uani 1 1 d . . .
O8 O 1.08(3) 0.665(7) 0.503(11) 0.06(5) Uani 1 1 d . . .
O9 O 1.006(13) 0.826(14) 0.446(6) 0.05(5) Uani 1 1 d . . .
O10 O 0.969(12) 0.589(12) 0.334(10) 0.07(6) Uani 1 1 d . . .
O11 O 0.511(18) 0.641(7) 0.645(8) 0.05(5) Uani 1 1 d . . .
O12 O 0.220(12) 0.702(9) 0.673(9) 0.05(5) Uani 1 1 d . . .
O13 O 0.84(2) 0.592(8) 0.640(10) 0.06(6) Uani 1 1 d . . .
N3 N 0.45(3) 0.28(2) 1.13(3) 0.06(8) Uani 1 1 d . . .
C2 C 0.52(5) 0.32(4) 1.06(3) 0.07(5) Uani 1 1 d . . .
N1 N 0.63(2) 0.44(2) 1.10(3) 0.07(8) Uani 1 1 d . . .
H1A H 0.6831 0.4876 1.0798 0.080 Uiso 1 1 calc R . .
C3 C 0.45(6) 0.29(5) 0.98(3) 0.07(5) Uani 1 1 d . . .
C4 C 0.33(5) 0.16(3) 0.86(3) 0.07(5) Uani 1 1 d . . .
C6 C 0.21(4) 0.08(3) 0.710(17) 0.07(5) Uani 1 1 d . . .
H6 H 0.2789 0.1413 0.7012 0.086 Uiso 1 1 calc R . .
C5 C 0.21(4) 0.06(3) 0.79(3) 0.07(5) Uani 1 1 d . . .
C9 C 0.10(3) -0.03(2) 0.80(2) 0.07(5) Uani 1 1 d . . .
H9 H 0.1033 -0.0405 0.8569 0.086 Uiso 1 1 calc R . .
C8 C 0.00(3) -0.11(2) 0.737(15) 0.07(5) Uani 1 1 d . . .
H8 H -0.0756 -0.1800 0.7456 0.086 Uiso 1 1 calc R . .
N7 N -0.006(19) -0.104(17) 0.659(13) 0.06(7) Uani 1 1 d . . .
H7A H -0.0733 -0.1580 0.6184 0.071 Uiso 1 1 calc R . .
N10 N 1.22(4) 0.50(2) 1.12(3) 0.07(8) Uani 1 1 d . . .
H10A H 1.2886 0.5411 1.0889 0.081 Uiso 1 1 calc R . .
C11 C 1.08(7) 0.41(5) 1.09(3) 0.07(5) Uani 1 1 d . . .
N9 N 1.02(3) 0.36(2) 1.15(3) 0.07(8) Uani 1 1 d . . .
C12 C 1.06(7) 0.34(5) 0.99(3) 0.06(6) Uani 1 1 d . . .
C13 C 0.90(6) 0.23(4) 0.87(3) 0.06(6) Uani 1 1 d . . .
C18 C 0.78(4) 0.13(3) 0.721(17) 0.06(6) Uani 1 1 d . . .
H18 H 0.8448 0.1899 0.7067 0.077 Uiso 1 1 calc R . .
C14 C 0.79(3) 0.14(3) 0.80(3) 0.06(6) Uani 1 1 d . . .
C15 C 0.69(2) 0.041(17) 0.82(2) 0.06(6) Uani 1 1 d . . .
H15 H 0.6922 0.0406 0.8797 0.077 Uiso 1 1 calc R . .
C16 C 0.58(3) -0.05(2) 0.763(13) 0.06(6) Uani 1 1 d . . .
H16 H 0.5077 -0.1134 0.7760 0.077 Uiso 1 1 calc R . .
N14 N 0.574(18) -0.049(16) 0.682(15) 0.06(7) Uani 1 1 d . . .
H14 H 0.5071 -0.1073 0.6439 0.075 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O6 1.67(17) . ?
Mo1 O5 1.70(15) . ?
Mo1 O3 1.90(16) . ?
Mo1 O4 2.02(17) . ?
Mo1 O2 2.2(2) . ?
Mo1 O1 2.34(14) . ?
Mo2 O10 1.69(15) . ?
Mo2 O9 1.75(15) . ?
Mo2 O8 2.0(3) . ?
Mo2 O3 1.97(16) . ?
Mo2 O7 2.2(2) . ?
Mo2 O1 2.35(14) . ?
Mo3 O12 1.70(13) . ?
Mo3 O8 1.9(2) 1_455 ?
Mo3 O7 1.9(2) 2_666 ?
Mo3 O4 2.0(2) . ?
Mo3 O2 2.25(14) . ?
Mo3 O11 2.33(14) . ?
Mo4 O13 1.78(19) . ?
Mo4 O11 1.86(15) . ?
Mo4 O1 1.87(18) . ?
Mo4 O2 2.0(2) 2_666 ?
Mo4 O7 2.18(16) . ?
Mo4 O2 2.47(15) . ?
C1 N2 1.4(3) . ?
C1 N1 1.4(3) . ?
C1 H1 0.9300 . ?
N2 N3 1.40(17) . ?
N5 C3 1.3(3) . ?
N5 N4 1.38(16) . ?
N4 C4 1.4(5) . ?
N4 H4 0.8600 . ?
N6 C4 1.4(4) . ?
N6 C3 1.4(3) . ?
N6 H6A 0.8600 . ?
C7 C6 1.4(2) . ?
C7 N7 1.4(2) . ?
C7 H7 0.9300 . ?
N8 C10 1.4(3) . ?
N8 N9 1.4(2) . ?
C10 N10 1.4(2) . ?
C10 H10 0.9300 . ?
N13 C12 1.4(3) . ?
N13 N12 1.39(19) . ?
N12 C13 1.4(5) . ?
N12 H12 0.8600 . ?
N11 C13 1.3(3) . ?
N11 C12 1.4(3) . ?
N11 H11 0.8600 . ?
C17 C18 1.4(2) . ?
C17 N14 1.4(2) . ?
C17 H17 0.9300 . ?
O2 Mo4 2.0(2) 2_666 ?
O7 Mo3 1.9(2) 2_666 ?
O8 Mo3 1.9(2) 1_655 ?
N3 C2 1.4(4) . ?
C2 N1 1.4(4) . ?
C2 C3 1.5(5) . ?
N1 H1A 0.8600 . ?
C4 C5 1.5(3) . ?
C6 C5 1.4(4) . ?
C6 H6 0.9300 . ?
C5 C9 1.4(4) . ?
C9 C8 1.4(2) . ?
C9 H9 0.9300 . ?
C8 N7 1.36(18) . ?
C8 H8 0.9300 . ?
N7 H7A 0.8600 . ?
N10 C11 1.4(4) . ?
N10 H10A 0.8600 . ?
C11 N9 1.4(5) . ?
C11 C12 1.5(3) . ?
C13 C14 1.5(3) . ?
C18 C14 1.3(4) . ?
C18 H18 0.9300 . ?
C14 C15 1.4(4) . ?
C15 C16 1.39(19) . ?
C15 H15 0.9300 . ?
C16 N14 1.4(2) . ?
C16 H16 0.9300 . ?
N14 H14 0.8600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Mo1 O5 102(5) . . ?
O6 Mo1 O3 104(4) . . ?
O5 Mo1 O3 100(6) . . ?
O6 Mo1 O4 90(8) . . ?
O5 Mo1 O4 100(5) . . ?
O3 Mo1 O4 153(4) . . ?
O6 Mo1 O2 159(7) . . ?
O5 Mo1 O2 92(5) . . ?
O3 Mo1 O2 89(5) . . ?
O4 Mo1 O2 73(6) . . ?
O6 Mo1 O1 93(6) . . ?
O5 Mo1 O1 165(6) . . ?
O3 Mo1 O1 76(5) . . ?
O4 Mo1 O1 80(4) . . ?
O2 Mo1 O1 73(5) . . ?
O10 Mo2 O9 112(6) . . ?
O10 Mo2 O8 99(5) . . ?
O9 Mo2 O8 88(4) . . ?
O10 Mo2 O3 96(6) . . ?
O9 Mo2 O3 100(4) . . ?
O8 Mo2 O3 160(4) . . ?
O10 Mo2 O7 92(7) . . ?
O9 Mo2 O7 155(6) . . ?
O8 Mo2 O7 80(4) . . ?
O3 Mo2 O7 85(4) . . ?
O10 Mo2 O1 158(6) . . ?
O9 Mo2 O1 89(6) . . ?
O8 Mo2 O1 87(4) . . ?
O3 Mo2 O1 74(5) . . ?
O7 Mo2 O1 68(6) . . ?
O12 Mo3 O8 107(5) . 1_455 ?
O12 Mo3 O7 105(6) . 2_666 ?
O8 Mo3 O7 101(4) 1_455 2_666 ?
O12 Mo3 O4 103(7) . . ?
O8 Mo3 O4 93(4) 1_455 . ?
O7 Mo3 O4 143(6) 2_666 . ?
O12 Mo3 O2 154(4) . . ?
O8 Mo3 O2 99(5) 1_455 . ?
O7 Mo3 O2 73(9) 2_666 . ?
O4 Mo3 O2 71(8) . . ?
O12 Mo3 O11 78(5) . . ?
O8 Mo3 O11 173(5) 1_455 . ?
O7 Mo3 O11 82(3) 2_666 . ?
O4 Mo3 O11 81(4) . . ?
O2 Mo3 O11 76(6) . . ?
O13 Mo4 O11 102(5) . . ?
O13 Mo4 O1 105(5) . . ?
O11 Mo4 O1 101(5) . . ?
O13 Mo4 O2 99(5) . 2_666 ?
O11 Mo4 O2 100(5) . 2_666 ?
O1 Mo4 O2 144(6) . 2_666 ?
O13 Mo4 O7 97(4) . . ?
O11 Mo4 O7 160(4) . . ?
O1 Mo4 O7 77(8) . . ?
O2 Mo4 O7 73(8) 2_666 . ?
O13 Mo4 O2 178(6) . . ?
O11 Mo4 O2 79(5) . . ?
O1 Mo4 O2 76(7) . . ?
O2 Mo4 O2 79(8) 2_666 . ?
O7 Mo4 O2 81(4) . . ?
N2 C1 N1 111(10) . . ?
N2 C1 H1 124.4 . . ?
N1 C1 H1 124.4 . . ?
C3 N5 N4 106(10) . . ?
N5 N4 C4 107(10) . . ?
N5 N4 H4 126.4 . . ?
C4 N4 H4 126.4 . . ?
C4 N6 C3 101(10) . . ?
C4 N6 H6A 129.4 . . ?
C3 N6 H6A 129.4 . . ?
C6 C7 N7 117(10) . . ?
C6 C7 H7 121.6 . . ?
N7 C7 H7 121.6 . . ?
N8 C10 N10 109(10) . . ?
N8 C10 H10 125.4 . . ?
N10 C10 H10 125.4 . . ?
C12 N13 N12 110(10) . . ?
N13 N12 C13 105(10) . . ?
N13 N12 H12 127.6 . . ?
C13 N12 H12 127.5 . . ?
C13 N11 H11 126.9 . . ?
C12 N11 H11 126.8 . . ?
C18 C17 N14 112(10) . . ?
C18 C17 H17 124.0 . . ?
N14 C17 H17 124.0 . . ?
Mo4 O1 Mo1 112(6) . . ?
Mo4 O1 Mo2 108(6) . . ?
Mo1 O1 Mo2 89(6) . . ?
Mo4 O2 Mo1 151(8) 2_666 . ?
Mo4 O2 Mo3 102(9) 2_666 . ?
Mo1 O2 Mo3 98(8) . . ?
Mo4 O2 Mo4 101(8) 2_666 . ?
Mo1 O2 Mo4 98(8) . . ?
Mo3 O2 Mo4 94(6) . . ?
Mo1 O3 Mo2 117(6) . . ?
Mo3 O4 Mo1 113(7) . . ?
Mo3 O7 Mo2 147(9) 2_666 . ?
Mo3 O7 Mo4 108(9) 2_666 . ?
Mo2 O7 Mo4 105(10) . . ?
Mo3 O8 Mo2 175(5) 1_655 . ?
Mo4 O11 Mo3 111(6) . . ?
C2 N3 N2 110(10) . . ?
N3 C2 N1 107(10) . . ?
N3 C2 C3 128(10) . . ?
N1 C2 C3 117(10) . . ?
C1 N1 C2 104(10) . . ?
C1 N1 H1A 128.0 . . ?
C2 N1 H1A 128.0 . . ?
N5 C3 N6 113(10) . . ?
N5 C3 C2 128(10) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C6 C5 C9 121(10) . . ?
C8 C9 H9 121.2 . . ?
C5 C9 H9 121.2 . . ?
N7 C8 C9 122(10) . . ?
N7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C8 N7 C7 121(10) . . ?
C8 N7 H7A 119.4 . . ?
C7 N7 H7A 119.4 . . ?
C11 N10 H10A 128.6 . . ?
C10 N10 H10A 128.6 . . ?
N10 C11 N9 113(10) . . ?
N10 C11 C12 118(10) . . ?
N9 C11 C12 124(10) . . ?
C11 N9 N8 104(10) . . ?
N13 C12 C11 127(10) . . ?
N11 C13 N12 111(10) . . ?
N11 C13 C14 132(10) . . ?
N12 C13 C14 117(10) . . ?
C14 C18 H18 114.9 . . ?
C17 C18 H18 114.9 . . ?
C18 C14 C15 114(10) . . ?
C18 C14 C13 131(10) . . ?
C15 C14 C13 115(10) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
N14 C16 C15 119(10) . . ?
N14 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C16 N14 C17 125(10) . . ?
C16 N14 H14 117.7 . . ?
C17 N14 H14 117.7 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.126

#===END
