# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_R948997.cif
_database_code_depnum_ccdc_archive 'CCDC 948997'
_audit_update_record             
;
2015-02-14 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H96 F4 Mo8 N12 O40'
_chemical_formula_weight         2468.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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                   11.5529(6)
_cell_length_b                   14.2950(7)
_cell_length_c                   14.7162(7)
_cell_angle_alpha                80.182(4)
_cell_angle_beta                 71.327(5)
_cell_angle_gamma                69.012(5)
_cell_volume                     2145.39(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2950
_cell_measurement_theta_min      2.8850
_cell_measurement_theta_max      25.2000

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1212
_exptl_absorpt_coefficient_mu    1.234
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_T_max  0.798
_exptl_absorpt_process_details   ?

_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  'Bruker SMART CCD APEX II'
_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            16259
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         25.20
_reflns_number_total             7712
_reflns_number_gt                5829
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Diamond
_computing_publication_material  SHELXTL

_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)+(0.0681P)²+6.3371P] 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         7712
_refine_ls_number_parameters     519
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1406
_refine_ls_wR_factor_gt          0.1268
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_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 0.44801(5) 0.54083(4) 0.61551(4) 0.02119(16) Uani 1 1 d . . .
Mo2 Mo 0.31838(5) 0.38846(4) 0.57673(4) 0.02458(16) Uani 1 1 d . . .
Mo3 Mo 0.62094(6) 0.25050(5) 0.55032(4) 0.02801(17) Uani 1 1 d . . .
Mo4 Mo 0.85248(5) 0.32132(5) 0.39593(4) 0.02697(17) Uani 1 1 d . . .
F1 F 0.6702(4) 0.4716(4) -0.0148(3) 0.0552(14) Uani 1 1 d . . .
F2 F 0.7467(9) 0.1956(5) -0.0046(4) 0.105(3) Uani 1 1 d . . .
O1 O 0.5990(4) 0.5591(3) 0.5869(3) 0.0264(10) Uani 1 1 d . . .
O2 O 0.4187(4) 0.5070(4) 0.7347(3) 0.0309(11) Uani 1 1 d . . .
O3 O 0.3411(4) 0.6758(3) 0.6076(3) 0.0259(10) Uani 1 1 d . . .
O4 O 0.2798(4) 0.5286(3) 0.5930(3) 0.0242(10) Uani 1 1 d . . .
O5 O 0.5056(4) 0.4134(3) 0.5579(3) 0.0228(10) Uani 1 1 d . . .
O6 O 0.2768(5) 0.3474(4) 0.6946(3) 0.0393(13) Uani 1 1 d . . .
O7 O 0.1978(5) 0.3866(4) 0.5339(3) 0.0367(12) Uani 1 1 d . . .
O8 O 0.4561(4) 0.2659(3) 0.5293(3) 0.0299(11) Uani 1 1 d . . .
O9 O 0.5867(5) 0.2327(4) 0.6724(3) 0.0413(13) Uani 1 1 d . . .
O10 O 0.7001(5) 0.1331(4) 0.5081(4) 0.0466(14) Uani 1 1 d . . .
O11 O 0.7679(4) 0.2956(3) 0.5269(3) 0.0282(11) Uani 1 1 d . . .
O12 O 0.9712(4) 0.3576(4) 0.4105(3) 0.0365(12) Uani 1 1 d . . .
O13 O 0.9287(5) 0.2014(4) 0.3604(4) 0.0481(15) Uani 1 1 d . . .
O14 O 0.8750(5) 0.3722(4) 0.2501(3) 0.0395(13) Uani 1 1 d . . .
O15 O 1.2214(13) 0.1048(8) -0.1622(9) 0.180(6) Uani 1 1 d . . .
OW1 O 0.2259(8) 0.2202(6) 0.3815(6) 0.101(3) Uiso 1 1 d . . .
OW2 O 0.9091(19) -0.0543(15) 0.4995(14) 0.270(8) Uiso 1 1 d . . .
OW3 O 1.0320(9) 0.2272(7) 0.6063(7) 0.113(3) Uiso 1 1 d . . .
OW4 O 0.7032(17) 0.8654(13) 0.3624(12) 0.240(7) Uiso 1 1 d . . .
OW5 O 1.4939(14) 0.0557(11) -0.2250(10) 0.192(5) Uiso 1 1 d . . .
C1 C 0.9719(7) 0.3537(5) 0.1737(4) 0.0296(16) Uani 1 1 d . . .
C2 C 1.1014(7) 0.3117(6) 0.1735(5) 0.0401(19) Uani 1 1 d . . .
H1 H 1.1230 0.2917 0.2311 0.048 Uiso 1 1 calc R . .
C3 C 1.1976(7) 0.3002(6) 0.0867(5) 0.0404(19) Uani 1 1 d . . .
H2 H 1.2831 0.2735 0.0884 0.048 Uiso 1 1 calc R . .
C4 C 1.0480(6) 0.3631(5) -0.0045(4) 0.0281(16) Uani 1 1 d . . .
C5 C 0.9461(6) 0.3778(5) 0.0816(4) 0.0246(15) Uani 1 1 d . . .
C6 C 0.8189(7) 0.4166(6) 0.0760(4) 0.0319(17) Uani 1 1 d . . .
H3 H 0.7506 0.4307 0.1318 0.038 Uiso 1 1 calc R . .
C7 C 0.7955(7) 0.4335(6) -0.0109(5) 0.0351(18) Uani 1 1 d . . .
C8 C 0.8941(6) 0.4151(5) -0.0981(4) 0.0270(15) Uani 1 1 d . . .
C9 C 1.0189(7) 0.3830(5) -0.0939(4) 0.0298(16) Uani 1 1 d . . .
H4 H 1.0859 0.3740 -0.1506 0.036 Uiso 1 1 calc R . .
C10 C 0.7946(8) 0.3617(6) -0.1927(5) 0.043(2) Uani 1 1 d . . .
H5 H 0.7306 0.3549 -0.1327 0.052 Uiso 1 1 calc R . .
H6 H 0.8597 0.2963 -0.2057 0.052 Uiso 1 1 calc R . .
C11 C 0.7309(8) 0.3972(7) -0.2727(5) 0.045(2) Uani 1 1 d . . .
H7 H 0.6607 0.4597 -0.2572 0.054 Uiso 1 1 calc R . .
H8 H 0.6954 0.3477 -0.2800 0.054 Uiso 1 1 calc R . .
C12 C 0.8946(7) 0.4802(6) -0.3549(5) 0.0402(19) Uani 1 1 d . . .
H10 H 0.8325 0.5467 -0.3416 0.048 Uiso 1 1 calc R . .
H11 H 0.9602 0.4857 -0.4144 0.048 Uiso 1 1 calc R . .
C13 C 0.9560(7) 0.4403(6) -0.2746(4) 0.0361(18) Uani 1 1 d . . .
H12 H 1.0188 0.3741 -0.2881 0.043 Uiso 1 1 calc R . .
H13 H 1.0007 0.4840 -0.2691 0.043 Uiso 1 1 calc R . .
C14 C 1.2840(7) 0.3141(7) -0.0907(5) 0.043(2) Uani 1 1 d . . .
H14 H 1.2826 0.2642 -0.1271 0.051 Uiso 1 1 d R . .
H15 H 1.2682 0.3774 -0.1288 0.051 Uiso 1 1 d R . .
C15 C 1.4162(8) 0.2856(8) -0.0794(6) 0.068(3) Uani 1 1 d . . .
H16 H 1.4353 0.2221 -0.0432 0.102 Uiso 1 1 calc R . .
H17 H 1.4204 0.3359 -0.0461 0.102 Uiso 1 1 calc R . .
H18 H 1.4782 0.2802 -0.1416 0.102 Uiso 1 1 calc R . .
C16 C 1.2066(19) 0.0828(13) -0.0744(14) 0.116(6) Uiso 1 1 d . . .
C17 C 1.303(2) 0.0378(15) -0.0317(17) 0.169(11) Uani 1 1 d . . .
H19 H 1.3878 0.0221 -0.0713 0.203 Uiso 1 1 calc R . .
C18 C 1.2877(17) 0.0153(16) 0.0584(18) 0.171(9) Uani 1 1 d . . .
H20 H 1.3630 -0.0200 0.0761 0.205 Uiso 1 1 calc R . .
C19 C 1.0704(14) 0.0764(8) 0.0948(9) 0.086(4) Uani 1 1 d . . .
C20 C 1.0826(14) 0.0980(9) -0.0003(12) 0.102(5) Uani 1 1 d . . .
C21 C 0.9741(14) 0.1393(8) -0.0337(8) 0.075(4) Uani 1 1 d . . .
H21 H 0.9841 0.1544 -0.0992 0.090 Uiso 1 1 calc R . .
C22 C 0.8517(15) 0.1583(8) 0.0290(8) 0.084(4) Uani 1 1 d . . .
C23 C 0.8302(13) 0.1391(7) 0.1289(7) 0.068(3) Uani 1 1 d . . .
C24 C 0.9392(12) 0.0995(8) 0.1589(8) 0.071(3) Uani 1 1 d . . .
H22 H 0.9292 0.0864 0.2245 0.085 Uiso 1 1 calc R . .
C25 C 0.6205(10) 0.2645(7) 0.1909(7) 0.066(3) Uani 1 1 d . . .
H23 H 0.6495 0.3018 0.2232 0.079 Uiso 1 1 calc R . .
H24 H 0.6268 0.2934 0.1256 0.079 Uiso 1 1 calc R . .
C26 C 0.4851(12) 0.2715(8) 0.2416(7) 0.078(3) Uani 1 1 d . . .
H25 H 0.4553 0.2378 0.2063 0.094 Uiso 1 1 calc R . .
H26 H 0.4317 0.3416 0.2430 0.094 Uiso 1 1 calc R . .
C27 C 0.5591(10) 0.1177(8) 0.3431(7) 0.072(3) Uani 1 1 d . . .
H28 H 0.5557 0.0921 0.4090 0.086 Uiso 1 1 calc R . .
H29 H 0.5310 0.0763 0.3147 0.086 Uiso 1 1 calc R . .
C28 C 0.6948(9) 0.1122(7) 0.2882(6) 0.059(2) Uani 1 1 d . . .
H30 H 0.7261 0.1471 0.3213 0.071 Uiso 1 1 calc R . .
H31 H 0.7497 0.0425 0.2861 0.071 Uiso 1 1 calc R . .
C29 C 1.1631(18) 0.0143(14) 0.2316(13) 0.138(6) Uiso 1 1 d . . .
H32 H 1.0890 0.0632 0.2703 0.165 Uiso 1 1 d R . .
H33 H 1.2404 0.0132 0.2452 0.165 Uiso 1 1 d R . .
C30 C 1.1483(15) -0.0797(13) 0.2547(14) 0.156(7) Uani 1 1 d . . .
H34 H 1.0721 -0.0784 0.2408 0.234 Uiso 1 1 calc R . .
H35 H 1.1404 -0.0972 0.3219 0.234 Uiso 1 1 calc R . .
H36 H 1.2224 -0.1284 0.2174 0.234 Uiso 1 1 calc R . .
N1 N 1.1746(5) 0.3253(5) 0.0005(4) 0.0331(15) Uani 1 1 d . . .
N2 N 0.8561(5) 0.4343(5) -0.1837(4) 0.0320(14) Uani 1 1 d . . .
N3 N 0.8290(6) 0.4127(5) -0.3653(4) 0.0430(17) Uani 1 1 d . . .
H9A H 0.8882 0.3530 -0.3833 0.052 Uiso 1 1 calc R . .
H9B H 0.7891 0.4391 -0.4117 0.052 Uiso 1 1 calc R . .
N4 N 1.1737(14) 0.0362(10) 0.1343(10) 0.118(4) Uiso 1 1 d . . .
N5 N 0.7041(8) 0.1569(5) 0.1894(5) 0.057(2) Uani 1 1 d . . .
N6 N 0.4690(8) 0.2261(6) 0.3417(6) 0.073(3) Uani 1 1 d . . .
H27A H 0.3866 0.2276 0.3682 0.088 Uiso 1 1 calc R . .
H27B H 0.4866 0.2622 0.3770 0.088 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 O2 1.695(4) . ?
Mo1 O1 1.763(4) . ?
Mo1 O3 1.889(4) . ?
Mo1 O5 1.944(4) . ?
Mo1 O4 2.143(4) . ?
Mo1 O5 2.456(4) 2_666 ?
Mo2 O6 1.704(4) . ?
Mo2 O7 1.713(5) . ?
Mo2 O4 1.930(4) . ?
Mo2 O8 1.949(5) . ?
Mo2 O5 2.239(4) . ?
Mo2 O1 2.386(4) 2_666 ?
Mo3 O9 1.706(5) . ?
Mo3 O10 1.712(5) . ?
Mo3 O11 1.937(5) . ?
Mo3 O8 1.955(5) . ?
Mo3 O5 2.231(4) . ?
Mo3 O3 2.356(4) 2_666 ?
Mo4 O13 1.707(5) . ?
Mo4 O12 1.712(5) . ?
Mo4 O11 1.901(4) . ?
Mo4 O14 2.109(4) . ?
Mo4 O4 2.139(4) 2_666 ?
Mo4 O3 2.239(4) 2_666 ?
F1 C7 1.369(8) . ?
F2 C22 1.353(15) . ?
O1 Mo2 2.386(4) 2_666 ?
O3 Mo4 2.239(4) 2_666 ?
O3 Mo3 2.356(4) 2_666 ?
O4 Mo4 2.139(4) 2_666 ?
O5 Mo1 2.456(4) 2_666 ?
O14 C1 1.292(7) . ?
O15 C16 1.248(19) . ?
C1 C2 1.398(10) . ?
C1 C5 1.439(9) . ?
C2 C3 1.387(10) . ?
C3 N1 1.343(9) . ?
C4 N1 1.387(9) . ?
C4 C5 1.412(8) . ?
C4 C9 1.419(9) . ?
C5 C6 1.396(9) . ?
C6 C7 1.355(9) . ?
C7 C8 1.407(9) . ?
C8 C9 1.366(10) . ?
C8 N2 1.416(8) . ?
C10 N2 1.495(10) . ?
C10 C11 1.505(10) . ?
C11 N3 1.509(9) . ?
C12 N3 1.476(10) . ?
C12 C13 1.496(9) . ?
C13 N2 1.474(8) . ?
C14 C15 1.490(11) . ?
C14 N1 1.505(8) . ?
C16 C17 1.36(3) . ?
C16 C20 1.47(2) . ?
C17 C18 1.28(3) . ?
C18 N4 1.400(19) . ?
C19 N4 1.388(17) . ?
C19 C20 1.354(18) . ?
C19 C24 1.459(16) . ?
C20 C21 1.389(18) . ?
C21 C22 1.378(17) . ?
C22 C23 1.405(14) . ?
C23 C24 1.365(15) . ?
C23 N5 1.400(13) . ?
C25 C26 1.476(14) . ?
C25 N5 1.494(11) . ?
C26 N6 1.488(12) . ?
C27 C28 1.496(13) . ?
C27 N6 1.527(13) . ?
C28 N5 1.472(11) . ?
C29 C30 1.39(2) . ?
C29 N4 1.388(18) . ?

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
O2 Mo1 O1 102.6(2) . . ?
O2 Mo1 O3 105.1(2) . . ?
O1 Mo1 O3 99.6(2) . . ?
O2 Mo1 O5 102.9(2) . . ?
O1 Mo1 O5 98.47(19) . . ?
O3 Mo1 O5 142.27(19) . . ?
O2 Mo1 O4 98.90(19) . . ?
O1 Mo1 O4 158.40(17) . . ?
O3 Mo1 O4 76.65(18) . . ?
O5 Mo1 O4 74.43(17) . . ?
O2 Mo1 O5 178.81(19) . 2_666 ?
O1 Mo1 O5 76.88(17) . 2_666 ?
O3 Mo1 O5 76.10(16) . 2_666 ?
O5 Mo1 O5 76.15(17) . 2_666 ?
O4 Mo1 O5 81.59(15) . 2_666 ?
O6 Mo2 O7 104.5(2) . . ?
O6 Mo2 O4 99.0(2) . . ?
O7 Mo2 O4 104.2(2) . . ?
O6 Mo2 O8 97.6(2) . . ?
O7 Mo2 O8 101.9(2) . . ?
O4 Mo2 O8 144.27(19) . . ?
O6 Mo2 O5 103.2(2) . . ?
O7 Mo2 O5 152.28(18) . . ?
O4 Mo2 O5 72.47(17) . . ?
O8 Mo2 O5 73.02(17) . . ?
O6 Mo2 O1 173.5(2) . 2_666 ?
O7 Mo2 O1 81.59(18) . 2_666 ?
O4 Mo2 O1 81.39(16) . 2_666 ?
O8 Mo2 O1 78.78(17) . 2_666 ?
O5 Mo2 O1 70.68(15) . 2_666 ?
O9 Mo3 O10 105.5(3) . . ?
O9 Mo3 O11 98.2(2) . . ?
O10 Mo3 O11 99.2(2) . . ?
O9 Mo3 O8 101.9(2) . . ?
O10 Mo3 O8 96.0(2) . . ?
O11 Mo3 O8 150.47(18) . . ?
O9 Mo3 O5 92.2(2) . . ?
O10 Mo3 O5 161.0(2) . . ?
O11 Mo3 O5 84.80(18) . . ?
O8 Mo3 O5 73.10(17) . . ?
O9 Mo3 O3 162.7(2) . 2_666 ?
O10 Mo3 O3 90.8(2) . 2_666 ?
O11 Mo3 O3 72.94(16) . 2_666 ?
O8 Mo3 O3 81.73(17) . 2_666 ?
O5 Mo3 O3 72.52(15) . 2_666 ?
O13 Mo4 O12 104.9(3) . . ?
O13 Mo4 O11 100.3(2) . . ?
O12 Mo4 O11 99.6(2) . . ?
O13 Mo4 O14 88.6(2) . . ?
O12 Mo4 O14 96.5(2) . . ?
O11 Mo4 O14 158.92(19) . . ?
O13 Mo4 O4 159.9(2) . 2_666 ?
O12 Mo4 O4 91.8(2) . 2_666 ?
O11 Mo4 O4 87.60(17) . 2_666 ?
O14 Mo4 O4 78.33(17) . 2_666 ?
O13 Mo4 O3 93.8(2) . 2_666 ?
O12 Mo4 O3 161.3(2) . 2_666 ?
O11 Mo4 O3 76.39(17) . 2_666 ?
O14 Mo4 O3 84.01(17) . 2_666 ?
O4 Mo4 O3 69.87(17) 2_666 2_666 ?
Mo1 O1 Mo2 115.3(2) . 2_666 ?
Mo1 O3 Mo4 108.9(2) . 2_666 ?
Mo1 O3 Mo3 112.67(19) . 2_666 ?
Mo4 O3 Mo3 90.24(15) 2_666 2_666 ?
Mo2 O4 Mo4 150.2(2) . 2_666 ?
Mo2 O4 Mo1 106.15(19) . . ?
Mo4 O4 Mo1 103.60(19) 2_666 . ?
Mo1 O5 Mo3 150.7(2) . . ?
Mo1 O5 Mo2 102.09(17) . . ?
Mo3 O5 Mo2 94.12(16) . . ?
Mo1 O5 Mo1 103.85(17) . 2_666 ?
Mo3 O5 Mo1 98.06(15) . 2_666 ?
Mo2 O5 Mo1 97.06(16) . 2_666 ?
Mo2 O8 Mo3 113.9(2) . . ?
Mo4 O11 Mo3 116.1(2) . . ?
C1 O14 Mo4 133.4(4) . . ?
O14 C1 C2 124.8(6) . . ?
O14 C1 C5 118.3(6) . . ?
C2 C1 C5 116.9(6) . . ?
C3 C2 C1 119.6(6) . . ?
N1 C3 C2 123.9(7) . . ?
N1 C4 C5 119.2(6) . . ?
N1 C4 C9 121.4(6) . . ?
C5 C4 C9 119.3(6) . . ?
C6 C5 C4 118.9(6) . . ?
C6 C5 C1 120.2(5) . . ?
C4 C5 C1 120.9(6) . . ?
C7 C6 C5 119.8(6) . . ?
C6 C7 F1 118.9(6) . . ?
C6 C7 C8 123.1(7) . . ?
F1 C7 C8 117.9(6) . . ?
C9 C8 C7 117.6(6) . . ?
C9 C8 N2 125.1(6) . . ?
C7 C8 N2 117.3(6) . . ?
C8 C9 C4 121.2(6) . . ?
N2 C10 C11 110.6(6) . . ?
C10 C11 N3 109.6(6) . . ?
N3 C12 C13 110.1(6) . . ?
N2 C13 C12 109.8(6) . . ?
C15 C14 N1 116.5(6) . . ?
O15 C16 C17 126(2) . . ?
O15 C16 C20 125.9(19) . . ?
C17 C16 C20 108.5(17) . . ?
C18 C17 C16 125(2) . . ?
C17 C18 N4 129(2) . . ?
N4 C19 C20 124.3(14) . . ?
N4 C19 C24 118.9(12) . . ?
C20 C19 C24 116.8(14) . . ?
C19 C20 C21 120.6(12) . . ?
C19 C20 C16 124.1(17) . . ?
C21 C20 C16 115.2(16) . . ?
C22 C21 C20 120.9(12) . . ?
F2 C22 C21 120.4(11) . . ?
F2 C22 C23 117.4(12) . . ?
C21 C22 C23 122.3(14) . . ?
C24 C23 N5 124.8(9) . . ?
C24 C23 C22 115.0(11) . . ?
N5 C23 C22 120.1(12) . . ?
C23 C24 C19 124.4(11) . . ?
C26 C25 N5 109.6(9) . . ?
C25 C26 N6 112.6(9) . . ?
C28 C27 N6 110.3(8) . . ?
N5 C28 C27 111.9(9) . . ?
C30 C29 N4 107.1(16) . . ?
C3 N1 C4 119.4(6) . . ?
C3 N1 C14 120.9(6) . . ?
C4 N1 C14 119.7(5) . . ?
C8 N2 C13 116.9(5) . . ?
C8 N2 C10 112.6(5) . . ?
C13 N2 C10 108.3(5) . . ?
C12 N3 C11 111.7(6) . . ?
C18 N4 C19 107.8(16) . . ?
C18 N4 C29 126.9(19) . . ?
C19 N4 C29 125.2(14) . . ?
C23 N5 C28 114.9(8) . . ?
C23 N5 C25 114.8(8) . . ?
C28 N5 C25 110.2(7) . . ?
C26 N6 C27 110.7(7) . . ?

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
O2 Mo1 O1 Mo2 -179.0(2) . . . 2_666 ?
O3 Mo1 O1 Mo2 -71.1(2) . . . 2_666 ?
O5 Mo1 O1 Mo2 75.7(2) . . . 2_666 ?
O4 Mo1 O1 Mo2 6.8(6) . . . 2_666 ?
O5 Mo1 O1 Mo2 2.11(18) 2_666 . . 2_666 ?
O2 Mo1 O3 Mo4 -88.1(2) . . . 2_666 ?
O1 Mo1 O3 Mo4 165.94(19) . . . 2_666 ?
O5 Mo1 O3 Mo4 48.4(3) . . . 2_666 ?
O4 Mo1 O3 Mo4 7.65(16) . . . 2_666 ?
O5 Mo1 O3 Mo4 92.14(19) 2_666 . . 2_666 ?
O2 Mo1 O3 Mo3 173.4(2) . . . 2_666 ?
O1 Mo1 O3 Mo3 67.4(2) . . . 2_666 ?
O5 Mo1 O3 Mo3 -50.1(4) . . . 2_666 ?
O4 Mo1 O3 Mo3 -90.9(2) . . . 2_666 ?
O5 Mo1 O3 Mo3 -6.37(17) 2_666 . . 2_666 ?
O6 Mo2 O4 Mo4 -91.7(5) . . . 2_666 ?
O7 Mo2 O4 Mo4 15.9(5) . . . 2_666 ?
O8 Mo2 O4 Mo4 151.7(4) . . . 2_666 ?
O5 Mo2 O4 Mo4 167.3(5) . . . 2_666 ?
O1 Mo2 O4 Mo4 94.9(4) 2_666 . . 2_666 ?
O6 Mo2 O4 Mo1 85.0(2) . . . . ?
O7 Mo2 O4 Mo1 -167.46(19) . . . . ?
O8 Mo2 O4 Mo1 -31.7(4) . . . . ?
O5 Mo2 O4 Mo1 -16.10(15) . . . . ?
O1 Mo2 O4 Mo1 -88.47(18) 2_666 . . . ?
O2 Mo1 O4 Mo2 -82.6(2) . . . . ?
O1 Mo1 O4 Mo2 91.7(5) . . . . ?
O3 Mo1 O4 Mo2 173.9(2) . . . . ?
O5 Mo1 O4 Mo2 18.44(17) . . . . ?
O5 Mo1 O4 Mo2 96.32(18) 2_666 . . . ?
O2 Mo1 O4 Mo4 95.7(2) . . . 2_666 ?
O1 Mo1 O4 Mo4 -90.1(5) . . . 2_666 ?
O3 Mo1 O4 Mo4 -7.80(17) . . . 2_666 ?
O5 Mo1 O4 Mo4 -163.3(2) . . . 2_666 ?
O5 Mo1 O4 Mo4 -85.41(17) 2_666 . . 2_666 ?
O2 Mo1 O5 Mo3 -41.9(5) . . . . ?
O1 Mo1 O5 Mo3 63.2(5) . . . . ?
O3 Mo1 O5 Mo3 -179.0(3) . . . . ?
O4 Mo1 O5 Mo3 -137.7(5) . . . . ?
O5 Mo1 O5 Mo3 137.3(5) 2_666 . . . ?
O2 Mo1 O5 Mo2 80.3(2) . . . . ?
O1 Mo1 O5 Mo2 -174.66(18) . . . . ?
O3 Mo1 O5 Mo2 -56.8(3) . . . . ?
O4 Mo1 O5 Mo2 -15.53(15) . . . . ?
O5 Mo1 O5 Mo2 -100.5(2) 2_666 . . . ?
O2 Mo1 O5 Mo1 -179.24(19) . . . 2_666 ?
O1 Mo1 O5 Mo1 -74.2(2) . . . 2_666 ?
O3 Mo1 O5 Mo1 43.7(3) . . . 2_666 ?
O4 Mo1 O5 Mo1 84.97(18) . . . 2_666 ?
O5 Mo1 O5 Mo1 0.0 2_666 . . 2_666 ?
O9 Mo3 O5 Mo1 38.5(5) . . . . ?
O10 Mo3 O5 Mo1 -162.9(6) . . . . ?
O11 Mo3 O5 Mo1 -59.5(4) . . . . ?
O8 Mo3 O5 Mo1 140.3(5) . . . . ?
O3 Mo3 O5 Mo1 -133.2(5) 2_666 . . . ?
O9 Mo3 O5 Mo2 -85.4(2) . . . . ?
O10 Mo3 O5 Mo2 73.2(7) . . . . ?
O11 Mo3 O5 Mo2 176.58(17) . . . . ?
O8 Mo3 O5 Mo2 16.40(16) . . . . ?
O3 Mo3 O5 Mo2 102.85(17) 2_666 . . . ?
O9 Mo3 O5 Mo1 176.8(2) . . . 2_666 ?
O10 Mo3 O5 Mo1 -24.5(7) . . . 2_666 ?
O11 Mo3 O5 Mo1 78.84(17) . . . 2_666 ?
O8 Mo3 O5 Mo1 -81.34(18) . . . 2_666 ?
O3 Mo3 O5 Mo1 5.11(14) 2_666 . . 2_666 ?
O6 Mo2 O5 Mo1 -77.9(2) . . . . ?
O7 Mo2 O5 Mo1 104.7(4) . . . . ?
O4 Mo2 O5 Mo1 17.48(17) . . . . ?
O8 Mo2 O5 Mo1 -171.9(2) . . . . ?
O1 Mo2 O5 Mo1 104.3(2) 2_666 . . . ?
O6 Mo2 O5 Mo3 77.6(2) . . . . ?
O7 Mo2 O5 Mo3 -99.8(4) . . . . ?
O4 Mo2 O5 Mo3 172.97(19) . . . . ?
O8 Mo2 O5 Mo3 -16.46(16) . . . . ?
O1 Mo2 O5 Mo3 -100.22(17) 2_666 . . . ?
O6 Mo2 O5 Mo1 176.2(2) . . . 2_666 ?
O7 Mo2 O5 Mo1 -1.1(5) . . . 2_666 ?
O4 Mo2 O5 Mo1 -88.37(17) . . . 2_666 ?
O8 Mo2 O5 Mo1 82.20(18) . . . 2_666 ?
O1 Mo2 O5 Mo1 -1.56(14) 2_666 . . 2_666 ?
O6 Mo2 O8 Mo3 -80.8(3) . . . . ?
O7 Mo2 O8 Mo3 172.5(2) . . . . ?
O4 Mo2 O8 Mo3 36.2(4) . . . . ?
O5 Mo2 O8 Mo3 20.66(19) . . . . ?
O1 Mo2 O8 Mo3 93.7(2) 2_666 . . . ?
O9 Mo3 O8 Mo2 67.9(3) . . . . ?
O10 Mo3 O8 Mo2 175.2(3) . . . . ?
O11 Mo3 O8 Mo2 -64.0(4) . . . . ?
O5 Mo3 O8 Mo2 -20.73(19) . . . . ?
O3 Mo3 O8 Mo2 -94.9(2) 2_666 . . . ?
O13 Mo4 O11 Mo3 -72.7(3) . . . . ?
O12 Mo4 O11 Mo3 -179.9(3) . . . . ?
O14 Mo4 O11 Mo3 40.8(7) . . . . ?
O4 Mo4 O11 Mo3 88.6(2) 2_666 . . . ?
O3 Mo4 O11 Mo3 18.7(2) 2_666 . . . ?
O9 Mo3 O11 Mo4 177.1(3) . . . . ?
O10 Mo3 O11 Mo4 69.9(3) . . . . ?
O8 Mo3 O11 Mo4 -50.2(5) . . . . ?
O5 Mo3 O11 Mo4 -91.4(2) . . . . ?
O3 Mo3 O11 Mo4 -18.1(2) 2_666 . . . ?
O13 Mo4 O14 C1 -48.3(7) . . . . ?
O12 Mo4 O14 C1 56.6(7) . . . . ?
O11 Mo4 O14 C1 -163.8(6) . . . . ?
O4 Mo4 O14 C1 147.1(7) 2_666 . . . ?
O3 Mo4 O14 C1 -142.3(7) 2_666 . . . ?
Mo4 O14 C1 C2 -18.2(12) . . . . ?
Mo4 O14 C1 C5 161.9(5) . . . . ?
O14 C1 C2 C3 -176.6(8) . . . . ?
C5 C1 C2 C3 3.3(11) . . . . ?
C1 C2 C3 N1 -1.4(13) . . . . ?
N1 C4 C5 C6 179.5(7) . . . . ?
C9 C4 C5 C6 -3.3(10) . . . . ?
N1 C4 C5 C1 -0.2(11) . . . . ?
C9 C4 C5 C1 176.9(6) . . . . ?
O14 C1 C5 C6 -2.4(11) . . . . ?
C2 C1 C5 C6 177.7(7) . . . . ?
O14 C1 C5 C4 177.4(6) . . . . ?
C2 C1 C5 C4 -2.5(11) . . . . ?
C4 C5 C6 C7 4.1(11) . . . . ?
C1 C5 C6 C7 -176.2(7) . . . . ?
C5 C6 C7 F1 180.0(7) . . . . ?
C5 C6 C7 C8 -0.9(12) . . . . ?
C6 C7 C8 C9 -3.0(12) . . . . ?
F1 C7 C8 C9 176.1(7) . . . . ?
C6 C7 C8 N2 178.8(7) . . . . ?
F1 C7 C8 N2 -2.1(11) . . . . ?
C7 C8 C9 C4 3.7(11) . . . . ?
N2 C8 C9 C4 -178.2(7) . . . . ?
N1 C4 C9 C8 176.5(7) . . . . ?
C5 C4 C9 C8 -0.6(11) . . . . ?
N2 C10 C11 N3 56.4(9) . . . . ?
N3 C12 C13 N2 -60.7(8) . . . . ?
O15 C16 C17 C18 -179.9(19) . . . . ?
C20 C16 C17 C18 -2(3) . . . . ?
C16 C17 C18 N4 -5(4) . . . . ?
N4 C19 C20 C21 -179.2(12) . . . . ?
C24 C19 C20 C21 -0.6(17) . . . . ?
N4 C19 C20 C16 -1(2) . . . . ?
C24 C19 C20 C16 178.0(12) . . . . ?
O15 C16 C20 C19 -177.6(15) . . . . ?
C17 C16 C20 C19 4(2) . . . . ?
O15 C16 C20 C21 1(2) . . . . ?
C17 C16 C20 C21 -177.1(14) . . . . ?
C19 C20 C21 C22 -0.6(18) . . . . ?
C16 C20 C21 C22 -179.3(11) . . . . ?
C20 C21 C22 F2 -177.9(10) . . . . ?
C20 C21 C22 C23 1.3(17) . . . . ?
F2 C22 C23 C24 178.6(9) . . . . ?
C21 C22 C23 C24 -0.6(15) . . . . ?
F2 C22 C23 N5 1.1(14) . . . . ?
C21 C22 C23 N5 -178.2(9) . . . . ?
N5 C23 C24 C19 176.7(9) . . . . ?
C22 C23 C24 C19 -0.7(15) . . . . ?
N4 C19 C24 C23 -180.0(11) . . . . ?
C20 C19 C24 C23 1.4(16) . . . . ?
N5 C25 C26 N6 58.0(11) . . . . ?
N6 C27 C28 N5 -55.1(10) . . . . ?
C2 C3 N1 C4 -1.5(12) . . . . ?
C2 C3 N1 C14 177.8(8) . . . . ?
C5 C4 N1 C3 2.2(11) . . . . ?
C9 C4 N1 C3 -174.8(7) . . . . ?
C5 C4 N1 C14 -177.0(7) . . . . ?
C9 C4 N1 C14 5.9(11) . . . . ?
C15 C14 N1 C3 -6.9(12) . . . . ?
C15 C14 N1 C4 172.4(8) . . . . ?
C9 C8 N2 C13 -13.4(11) . . . . ?
C7 C8 N2 C13 164.7(7) . . . . ?
C9 C8 N2 C10 112.9(8) . . . . ?
C7 C8 N2 C10 -69.0(9) . . . . ?
C12 C13 N2 C8 -169.0(7) . . . . ?
C12 C13 N2 C10 62.6(8) . . . . ?
C11 C10 N2 C8 168.0(6) . . . . ?
C11 C10 N2 C13 -61.2(8) . . . . ?
C13 C12 N3 C11 56.1(8) . . . . ?
C10 C11 N3 C12 -54.0(9) . . . . ?
C17 C18 N4 C19 8(3) . . . . ?
C17 C18 N4 C29 -176(2) . . . . ?
C20 C19 N4 C18 -5.0(19) . . . . ?
C24 C19 N4 C18 176.5(12) . . . . ?
C20 C19 N4 C29 179.4(14) . . . . ?
C24 C19 N4 C29 1(2) . . . . ?
C30 C29 N4 C18 -91(2) . . . . ?
C30 C29 N4 C19 83.6(19) . . . . ?
C24 C23 N5 C28 -11.3(13) . . . . ?
C22 C23 N5 C28 166.1(9) . . . . ?
C24 C23 N5 C25 118.0(10) . . . . ?
C22 C23 N5 C25 -64.6(12) . . . . ?
C27 C28 N5 C23 -169.4(8) . . . . ?
C27 C28 N5 C25 59.0(10) . . . . ?
C26 C25 N5 C23 169.2(9) . . . . ?
C26 C25 N5 C28 -59.2(10) . . . . ?
C25 C26 N6 C27 -54.6(12) . . . . ?
C28 C27 N6 C26 51.9(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.20
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.650
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.136
