# Electronic Supplementary Material (ESI) for Chemical Science.
# 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/. 
# 
# 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_CBD011
_database_code_depnum_ccdc_archive 'CCDC 1015787'
_audit_update_record             
;
2014-07-23 deposited with the CCDC.
2014-12-09 downloaded from the CCDC.
;

_audit_creation_date             2014-07-22T12:45:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C58 H76 Mo2 O10'
_chemical_formula_weight         1125.06

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.9404(3)
_cell_length_b                   15.7440(4)
_cell_length_c                   17.7587(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.0590(10)
_cell_angle_gamma                90
_cell_volume                     2736.54(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6470
_cell_measurement_theta_min      1.02
_cell_measurement_theta_max      27.48
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.19
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1176
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_ub_11      -0.012786
_diffrn_orient_matrix_ub_12      0.02762
_diffrn_orient_matrix_ub_13      -0.051466
_diffrn_orient_matrix_ub_21      -0.071034
_diffrn_orient_matrix_ub_22      -0.043169
_diffrn_orient_matrix_ub_23      -0.020113
_diffrn_orient_matrix_ub_31      -0.072315
_diffrn_orient_matrix_ub_32      0.037522
_diffrn_orient_matrix_ub_33      0.014743
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_number            12236
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         27.433
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_number_total             6233
_reflns_number_gt                4810
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 One isopropyl group was disordered over two positions. The disorder was modeled
 using similarity restraints for bond distances and rigid bond restrants for 
 the anisotropic U values. The disorder was refined using a free variable which 
 resulted in a 54/46 distribution of the two components. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0516P)²+6.3064P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6233
_refine_ls_number_parameters     343
_refine_ls_number_restraints     25
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1319
_refine_ls_wR_factor_gt          0.1186
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.06
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.538
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.096

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C23 C 0.8496(4) 0.7440(2) -0.1408(2) 0.0433(9) Uani 0.544(11) d A 1
H23 H 0.8736 0.7061 -0.0952 0.052 Uiso 0.544(11) calc A 1
C24 C 0.9873(10) 0.7711(9) -0.1642(6) 0.075(4) Uani 0.544(11) d A 1
H24A H 1.0441 0.7208 -0.167 0.113 Uiso 0.544(11) calc A 1
H24B H 1.0353 0.8106 -0.126 0.113 Uiso 0.544(11) calc A 1
H24C H 0.9691 0.7991 -0.2143 0.113 Uiso 0.544(11) calc A 1
C25 C 0.7836(10) 0.8223(7) -0.1135(6) 0.062(3) Uani 0.544(11) d A 1
H25A H 0.7758 0.8665 -0.1529 0.093 Uiso 0.544(11) calc A 1
H25B H 0.84 0.8433 -0.0663 0.093 Uiso 0.544(11) calc A 1
H25C H 0.6925 0.8078 -0.1035 0.093 Uiso 0.544(11) calc A 1
C23A C 0.8496(4) 0.7440(2) -0.1408(2) 0.0433(9) Uani 0.456(11) d A 2
H23A H 0.9267 0.7087 -0.1137 0.052 Uiso 0.456(11) calc A 2
C24A C 0.9043(15) 0.8217(7) -0.1732(6) 0.068(4) Uani 0.456(11) d A 2
H24D H 0.9474 0.8057 -0.2168 0.102 Uiso 0.456(11) calc A 2
H24E H 0.9722 0.8488 -0.1339 0.102 Uiso 0.456(11) calc A 2
H24F H 0.8294 0.8615 -0.1903 0.102 Uiso 0.456(11) calc A 2
C25A C 0.7520(11) 0.7678(9) -0.0850(6) 0.060(3) Uani 0.456(11) d A 2
H25D H 0.8035 0.7972 -0.0405 0.091 Uiso 0.456(11) calc A 2
H25E H 0.7112 0.716 -0.0682 0.091 Uiso 0.456(11) calc A 2
H25F H 0.6796 0.8051 -0.1111 0.091 Uiso 0.456(11) calc A 2
C21 C 0.5919(10) 0.7332(8) -0.4521(5) 0.185(6) Uani 1 d . .
H21A H 0.5299 0.7328 -0.5015 0.277 Uiso 1 calc . .
H21B H 0.6559 0.6856 -0.4498 0.277 Uiso 1 calc . .
H21C H 0.6429 0.7868 -0.4463 0.277 Uiso 1 calc . .
C26 C 0.6053(6) 0.4279(4) 0.0880(3) 0.0739(16) Uani 1 d . .
H26A H 0.5973 0.4124 0.0334 0.089 Uiso 1 calc . .
H26B H 0.5226 0.4599 0.0949 0.089 Uiso 1 calc . .
C27 C 0.6212(7) 0.3512(4) 0.1364(4) 0.090(2) Uani 1 d . .
H27A H 0.6609 0.3039 0.1108 0.108 Uiso 1 calc . .
H27B H 0.5322 0.3329 0.1487 0.108 Uiso 1 calc . .
C28 C 0.7165(9) 0.3786(7) 0.2072(4) 0.138(4) Uani 1 d . .
H28A H 0.6694 0.3774 0.2519 0.165 Uiso 1 calc . .
H28B H 0.7965 0.3402 0.2174 0.165 Uiso 1 calc . .
C29 C 0.7595(7) 0.4640(5) 0.1935(3) 0.099(2) Uani 1 d . .
H29A H 0.7115 0.5055 0.2212 0.118 Uiso 1 calc . .
H29B H 0.8591 0.4703 0.211 0.118 Uiso 1 calc . .
C1 C 1.0336(4) 0.6637(2) 0.05016(19) 0.0322(7) Uani 1 d . .
C2 C 1.0430(4) 0.7548(2) 0.0723(2) 0.0363(8) Uani 1 d . .
C3 C 0.9637(5) 0.7864(3) 0.1233(2) 0.0466(10) Uani 1 d . .
H3 H 0.9074 0.7492 0.1463 0.056 Uiso 1 calc . .
C4 C 0.9673(6) 0.8720(3) 0.1404(3) 0.0587(12) Uani 1 d . .
H4 H 0.9127 0.8938 0.1748 0.07 Uiso 1 calc . .
C5 C 1.0500(5) 0.9261(3) 0.1076(3) 0.0569(12) Uani 1 d . .
H5 H 1.0516 0.9848 0.1198 0.068 Uiso 1 calc . .
C6 C 1.1313(5) 0.8959(3) 0.0569(2) 0.0486(10) Uani 1 d . .
C7 C 1.1273(4) 0.8096(2) 0.0400(2) 0.0414(9) Uani 1 d . .
H7 H 1.1827 0.7878 0.006 0.05 Uiso 1 calc . .
C8 C 1.2175(6) 0.9558(3) 0.0237(3) 0.0654(14) Uani 1 d . .
H8 H 1.2071 1.0138 0.0363 0.078 Uiso 1 calc . .
C9 C 1.2999(7) 0.9420(4) -0.0174(3) 0.0791(17) Uani 1 d . .
H9A H 1.3156 0.8855 -0.0324 0.095 Uiso 1 calc . .
H9B H 1.3489 0.9877 -0.0348 0.095 Uiso 1 calc . .
C10 C 0.8374(4) 0.5616(2) -0.1280(2) 0.0338(8) Uani 1 d . .
C11 C 0.7531(4) 0.6034(2) -0.1962(2) 0.0387(8) Uani 1 d . .
C12 C 0.7613(4) 0.6913(2) -0.2026(2) 0.0415(9) Uani 1 d . .
C13 C 0.6850(5) 0.7303(3) -0.2667(2) 0.0541(12) Uani 1 d . .
H13 H 0.6907 0.7902 -0.2723 0.065 Uiso 1 calc . .
C14 C 0.6010(6) 0.6839(3) -0.3225(3) 0.0643(15) Uani 1 d . .
C15 C 0.5957(5) 0.5967(3) -0.3147(3) 0.0606(14) Uani 1 d . .
H15 H 0.5397 0.5648 -0.3535 0.073 Uiso 1 calc . .
C16 C 0.6693(4) 0.5540(3) -0.2523(2) 0.0446(10) Uani 1 d . .
C17 C 0.6666(4) 0.4580(3) -0.2450(3) 0.0512(11) Uani 1 d . .
H17 H 0.6624 0.444 -0.1906 0.061 Uiso 1 calc . .
C18 C 0.7976(5) 0.4186(3) -0.2641(3) 0.0618(13) Uani 1 d . .
H18A H 0.8068 0.434 -0.3164 0.093 Uiso 1 calc . .
H18B H 0.7931 0.3567 -0.2598 0.093 Uiso 1 calc . .
H18C H 0.8766 0.44 -0.2283 0.093 Uiso 1 calc . .
C19 C 0.5423(5) 0.4162(3) -0.2956(3) 0.0693(15) Uani 1 d . .
H19A H 0.4581 0.4425 -0.2852 0.104 Uiso 1 calc . .
H19B H 0.5411 0.3554 -0.2842 0.104 Uiso 1 calc . .
H19C H 0.5486 0.4243 -0.3496 0.104 Uiso 1 calc . .
C20 C 0.5163(8) 0.7255(4) -0.3932(3) 0.095(2) Uani 1 d . .
H20 H 0.4466 0.6812 -0.4126 0.114 Uiso 1 calc . .
C22 C 0.4364(7) 0.7959(5) -0.3781(4) 0.110(3) Uani 1 d . .
H22A H 0.495 0.8461 -0.3675 0.164 Uiso 1 calc . .
H22B H 0.3934 0.7835 -0.3337 0.164 Uiso 1 calc . .
H22C H 0.3655 0.8069 -0.4227 0.164 Uiso 1 calc . .
Mo1 Mo 0.91370(3) 0.49393(2) 0.02635(2) 0.02920(11) Uani 1 d . .
O1 O 0.7809(3) 0.53935(16) -0.07181(14) 0.0355(6) Uani 1 d . .
O2 O 0.9370(3) 0.61890(15) 0.06856(13) 0.0338(5) Uani 1 d . .
O3 O 1.0354(3) 0.44731(15) 0.12713(13) 0.0335(5) Uani 1 d . .
O4 O 0.8817(3) 0.36715(15) -0.01114(14) 0.0338(5) Uani 1 d . .
O5 O 0.7250(4) 0.4775(2) 0.1122(2) 0.0696(10) Uani 1 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C23 C25 1.515(8) . ?
C23 C12 1.525(6) . ?
C23 C24 1.558(9) . ?
C23 H23 1 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C24A H24D 0.98 . ?
C24A H24E 0.98 . ?
C24A H24F 0.98 . ?
C25A H25D 0.98 . ?
C25A H25E 0.98 . ?
C25A H25F 0.98 . ?
C21 C20 1.396(11) . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C26 O5 1.425(6) . ?
C26 C27 1.475(8) . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 C28 1.499(9) . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C28 C29 1.444(10) . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C29 O5 1.440(7) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C1 O4 1.276(4) 3_765 ?
C1 O2 1.279(4) . ?
C1 C2 1.486(5) . ?
C2 C3 1.394(6) . ?
C2 C7 1.394(5) . ?
C3 C4 1.382(6) . ?
C3 H3 0.95 . ?
C4 C5 1.380(7) . ?
C4 H4 0.95 . ?
C5 C6 1.394(7) . ?
C5 H5 0.95 . ?
C6 C7 1.390(6) . ?
C6 C8 1.466(6) . ?
C7 H7 0.95 . ?
C8 C9 1.208(8) . ?
C8 H8 0.95 . ?
C9 H9A 0.95 . ?
C9 H9B 0.95 . ?
C10 O3 1.270(4) 3_765 ?
C10 O1 1.276(4) . ?
C10 C11 1.499(5) . ?
C11 C12 1.393(5) . ?
C11 C16 1.415(5) . ?
C12 C13 1.396(6) . ?
C13 C14 1.387(7) . ?
C13 H13 0.95 . ?
C14 C15 1.381(7) . ?
C14 C20 1.531(7) . ?
C15 C16 1.392(6) . ?
C15 H15 0.95 . ?
C16 C17 1.517(6) . ?
C17 C18 1.533(6) . ?
C17 C19 1.542(6) . ?
C17 H17 1 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 C22 1.416(8) . ?
C20 H20 1 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
Mo1 Mo1 2.1017(6) 3_765 ?
Mo1 O2 2.104(2) . ?
Mo1 O3 2.109(2) . ?
Mo1 O4 2.111(2) . ?
Mo1 O1 2.118(3) . ?
O3 C10 1.270(4) 3_765 ?
O4 C1 1.276(4) 3_765 ?

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
C25 C23 C12 116.5(5) . . ?
C25 C23 C24 108.2(7) . . ?
C12 C23 C24 112.2(5) . . ?
C25 C23 H23 106.4 . . ?
C12 C23 H23 106.4 . . ?
C24 C23 H23 106.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O5 C26 C27 105.9(5) . . ?
O5 C26 H26A 110.6 . . ?
C27 C26 H26A 110.6 . . ?
O5 C26 H26B 110.6 . . ?
C27 C26 H26B 110.6 . . ?
H26A C26 H26B 108.7 . . ?
C26 C27 C28 103.9(6) . . ?
C26 C27 H27A 111 . . ?
C28 C27 H27A 111 . . ?
C26 C27 H27B 111 . . ?
C28 C27 H27B 111 . . ?
H27A C27 H27B 109 . . ?
C29 C28 C27 106.8(6) . . ?
C29 C28 H28A 110.4 . . ?
C27 C28 H28A 110.4 . . ?
C29 C28 H28B 110.4 . . ?
C27 C28 H28B 110.4 . . ?
H28A C28 H28B 108.6 . . ?
O5 C29 C28 106.3(5) . . ?
O5 C29 H29A 110.5 . . ?
C28 C29 H29A 110.5 . . ?
O5 C29 H29B 110.5 . . ?
C28 C29 H29B 110.5 . . ?
H29A C29 H29B 108.7 . . ?
O4 C1 O2 121.7(3) 3_765 . ?
O4 C1 C2 119.6(3) 3_765 . ?
O2 C1 C2 118.7(3) . . ?
C3 C2 C7 119.7(4) . . ?
C3 C2 C1 120.0(3) . . ?
C7 C2 C1 120.3(4) . . ?
C4 C3 C2 119.7(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C5 C4 C3 120.2(4) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 121.2(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C7 C6 C5 118.3(4) . . ?
C7 C6 C8 122.6(5) . . ?
C5 C6 C8 119.1(4) . . ?
C6 C7 C2 120.9(4) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
C9 C8 C6 129.2(6) . . ?
C9 C8 H8 115.4 . . ?
C6 C8 H8 115.4 . . ?
C8 C9 H9A 120 . . ?
C8 C9 H9B 120 . . ?
H9A C9 H9B 120 . . ?
O3 C10 O1 122.3(3) 3_765 . ?
O3 C10 C11 118.2(3) 3_765 . ?
O1 C10 C11 119.5(3) . . ?
C12 C11 C16 121.6(4) . . ?
C12 C11 C10 118.0(3) . . ?
C16 C11 C10 120.4(3) . . ?
C11 C12 C13 118.2(4) . . ?
C11 C12 C23 121.1(3) . . ?
C13 C12 C23 120.7(4) . . ?
C14 C13 C12 121.6(4) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C15 C14 C13 118.8(4) . . ?
C15 C14 C20 118.8(5) . . ?
C13 C14 C20 122.5(5) . . ?
C14 C15 C16 122.4(4) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
C15 C16 C11 117.3(4) . . ?
C15 C16 C17 122.3(4) . . ?
C11 C16 C17 120.3(4) . . ?
C16 C17 C18 110.8(4) . . ?
C16 C17 C19 113.6(4) . . ?
C18 C17 C19 108.9(4) . . ?
C16 C17 H17 107.8 . . ?
C18 C17 H17 107.8 . . ?
C19 C17 H17 107.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C22 117.8(8) . . ?
C21 C20 C14 111.1(6) . . ?
C22 C20 C14 115.2(5) . . ?
C21 C20 H20 103.5 . . ?
C22 C20 H20 103.5 . . ?
C14 C20 H20 103.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Mo1 Mo1 O2 91.48(7) 3_765 . ?
Mo1 Mo1 O3 91.01(7) 3_765 . ?
O2 Mo1 O3 90.68(9) . . ?
Mo1 Mo1 O4 92.02(7) 3_765 . ?
O2 Mo1 O4 176.38(9) . . ?
O3 Mo1 O4 88.34(9) . . ?
Mo1 Mo1 O1 92.44(7) 3_765 . ?
O2 Mo1 O1 89.52(10) . . ?
O3 Mo1 O1 176.54(9) . . ?
O4 Mo1 O1 91.25(10) . . ?
C10 O1 Mo1 116.1(2) . . ?
C1 O2 Mo1 117.7(2) . . ?
C10 O3 Mo1 118.1(2) 3_765 . ?
C1 O4 Mo1 117.0(2) 3_765 . ?
C26 O5 C29 105.1(4) . . ?

####################################################################### 
# 
# 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/. 
# 
# 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_CBD018
_database_code_depnum_ccdc_archive 'CCDC 1015788'
_audit_update_record             
;
2014-07-23 deposited with the CCDC.
2014-12-09 downloaded from the CCDC.
;

_audit_creation_date             2014-07-22T13:15:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C58 H76 Mo2 O10'
_chemical_formula_weight         1125.06

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8343(2)
_cell_length_b                   11.2520(2)
_cell_length_c                   15.7140(3)
_cell_angle_alpha                107.0000(10)
_cell_angle_beta                 105.1650(10)
_cell_angle_gamma                90.1140(10)
_cell_volume                     1599.14(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7302
_cell_measurement_theta_min      1.02
_cell_measurement_theta_max      27.48
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             588
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.44
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_ub_11      -0.099414
_diffrn_orient_matrix_ub_12      0.020285
_diffrn_orient_matrix_ub_13      -0.00159
_diffrn_orient_matrix_ub_21      0.029537
_diffrn_orient_matrix_ub_22      0.039413
_diffrn_orient_matrix_ub_23      0.068629
_diffrn_orient_matrix_ub_31      0.020605
_diffrn_orient_matrix_ub_32      0.082065
_diffrn_orient_matrix_ub_33      -0.008701
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_number            14219
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.899
_diffrn_reflns_theta_max         27.467
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_number_total             7310
_reflns_number_gt                6114
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
  The terminal olefin was found to be disordered and was modeled in two 
 different locations with refined occupancy of 76/24. The bond distances 
 were modeled using similarity restraints. 
 
 After final refinement there remained significant electron density in the
 unit cell that was unable to be modeled. This electron density is presumed
 to be disordered hexanes from crystalization. The SQUEEZE operation of
 the PLUTON program was used to remove the disordered solvent. The 
 conclusion of the SQUEEZE operation is given in the below cif data.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0572P)²+0.4904P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7310
_refine_ls_number_parameters     326
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.1038
_refine_ls_wR_factor_gt          0.0978
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.084


#----------------------------------------------------------------------------#
#                             SQEEZE RESULTS                                 #
#----------------------------------------------------------------------------#

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 0.000 0.000 0.000 250 45 ' '
_platon_squeeze_details          
;                         
  A net of residual "Q" peaks remained in the difference map after the
 final refinement that could not be adequately modeled as solvent. The PLATON 
 squeeze program was utilized to remove the residual electron density. The program
 removed 45 electrons from the solvent accessible void which correlates 
 to highly disordered hexanes which was used in crystalization.
  
;

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C28 C 0.6331(3) 0.8684(4) 0.3664(2) 0.0732(9) Uani 0.768(8) d A 1
H28 H 0.6136 0.9509 0.3659 0.088 Uiso 0.768(8) calc A 1
C29 C 0.7435(5) 0.8336(4) 0.3453(3) 0.0775(16) Uani 0.768(8) d A 1
H29A H 0.7706 0.7523 0.3442 0.093 Uiso 0.768(8) calc A 1
H29B H 0.8006 0.8885 0.3305 0.093 Uiso 0.768(8) calc A 1
C28A C 0.6331(3) 0.8684(4) 0.3664(2) 0.0732(9) Uani 0.232(8) d A 2
H28A H 0.704 0.8144 0.3531 0.088 Uiso 0.232(8) calc A 2
C29A C 0.6582(18) 0.9593(15) 0.3573(11) 0.092(7) Uani 0.232(8) d A 2
H29C H 0.5975 1.0243 0.3679 0.11 Uiso 0.232(8) calc A 2
H29D H 0.7403 0.972 0.339 0.11 Uiso 0.232(8) calc A 2
C1 C 0.2126(2) 0.6197(2) 0.46591(15) 0.0399(5) Uani 1 d . .
C2 C 0.3219(2) 0.6815(2) 0.44187(16) 0.0412(5) Uani 1 d . .
C3 C 0.3117(3) 0.8035(2) 0.4385(2) 0.0548(6) Uani 1 d . .
H3 H 0.2342 0.8472 0.4531 0.066 Uiso 1 calc . .
C4 C 0.4123(3) 0.8613(3) 0.4143(2) 0.0609(7) Uani 1 d . .
H4 H 0.4028 0.9447 0.4128 0.073 Uiso 1 calc . .
C5 C 0.5273(3) 0.8018(3) 0.39199(18) 0.0510(6) Uani 1 d . .
C6 C 0.5370(3) 0.6801(3) 0.39558(18) 0.0529(6) Uani 1 d . .
H6 H 0.6144 0.6365 0.3807 0.063 Uiso 1 calc . .
C7 C 0.4373(3) 0.6213(2) 0.42006(18) 0.0475(6) Uani 1 d . .
H7 H 0.4474 0.5382 0.4221 0.057 Uiso 1 calc . .
C8 C -0.1332(2) 0.4328(2) 0.31515(16) 0.0410(5) Uani 1 d . .
C9 C -0.2021(3) 0.3967(2) 0.21324(17) 0.0476(6) Uani 1 d . .
C10 C -0.3236(3) 0.3142(3) 0.1745(2) 0.0695(8) Uani 1 d . .
C11 C -0.3837(4) 0.2834(4) 0.0804(2) 0.0825(10) Uani 1 d . .
H11 H -0.4677 0.2286 0.0541 0.099 Uiso 1 calc . .
C12 C -0.3296(4) 0.3270(3) 0.0231(2) 0.0779(10) Uani 1 d . .
C13 C -0.2091(4) 0.4086(4) 0.0631(2) 0.0827(10) Uani 1 d . .
H13 H -0.1695 0.4407 0.0244 0.099 Uiso 1 calc . .
C14 C -0.1425(3) 0.4460(3) 0.1589(2) 0.0653(8) Uani 1 d . .
C15 C -0.2438(3) 0.8023(3) 0.6258(2) 0.0704(8) Uani 1 d . .
H15A H -0.2619 0.72 0.6335 0.084 Uiso 1 calc . .
H15B H -0.3356 0.8325 0.6007 0.084 Uiso 1 calc . .
C16 C -0.1676(5) 0.8909(4) 0.7144(3) 0.1042(14) Uani 1 d . .
H16A H -0.1207 0.8462 0.7584 0.125 Uiso 1 calc . .
H16B H -0.2334 0.9462 0.7417 0.125 Uiso 1 calc . .
C17 C -0.0640(4) 0.9049(3) 0.5977(3) 0.0822(10) Uani 1 d . .
H17A H -0.0994 0.9615 0.5605 0.099 Uiso 1 calc . .
H17B H 0.0325 0.8858 0.5932 0.099 Uiso 1 calc . .
C18 C -0.0083(5) 0.5355(4) 0.2018(3) 0.1009(15) Uani 1 d . .
H18 H 0.0092 0.5599 0.2706 0.121 Uiso 1 calc . .
C19 C -0.3958(6) 0.2914(5) -0.0803(2) 0.1210(18) Uani 1 d . .
H19 H -0.4783 0.2388 -0.0809 0.145 Uiso 1 calc . .
C20 C -0.3888(5) 0.2653(6) 0.2358(3) 0.133(2) Uani 1 d . .
H20 H -0.326 0.2969 0.3005 0.159 Uiso 1 calc . .
C21 C -0.5329(9) 0.3149(7) 0.2353(5) 0.197(4) Uani 1 d . .
H21A H -0.523 0.4062 0.2534 0.296 Uiso 1 calc . .
H21B H -0.5975 0.2822 0.173 0.296 Uiso 1 calc . .
H21C H -0.571 0.2882 0.2791 0.296 Uiso 1 calc . .
C22 C -0.4027(9) 0.1265(8) 0.2084(6) 0.218(4) Uani 1 d . .
H22A H -0.4454 0.0994 0.2501 0.328 Uiso 1 calc . .
H22B H -0.4629 0.0934 0.1447 0.328 Uiso 1 calc . .
H22C H -0.309 0.0955 0.2122 0.328 Uiso 1 calc . .
C23 C -0.3371(6) 0.1942(5) -0.1339(3) 0.136(2) Uani 1 d . .
H23A H -0.2859 0.1455 -0.0951 0.204 Uiso 1 calc . .
H23B H -0.4126 0.1401 -0.1844 0.204 Uiso 1 calc . .
H23C H -0.2715 0.2289 -0.1597 0.204 Uiso 1 calc . .
C24 C -0.4751(7) 0.3784(5) -0.1132(3) 0.162(3) Uani 1 d . .
H24A H -0.5043 0.4368 -0.0626 0.243 Uiso 1 calc . .
H24B H -0.4181 0.4243 -0.1377 0.243 Uiso 1 calc . .
H24C H -0.5592 0.3355 -0.1625 0.243 Uiso 1 calc . .
C25 C 0.1190(5) 0.4726(6) 0.1791(5) 0.150(2) Uani 1 d . .
H25A H 0.1272 0.3961 0.1972 0.225 Uiso 1 calc . .
H25B H 0.1078 0.4518 0.1124 0.225 Uiso 1 calc . .
H25C H 0.2045 0.5292 0.2128 0.225 Uiso 1 calc . .
C26 C -0.0231(7) 0.6531(5) 0.1746(5) 0.159(3) Uani 1 d . .
H26A H -0.106 0.6927 0.1898 0.238 Uiso 1 calc . .
H26B H 0.0619 0.7103 0.2083 0.238 Uiso 1 calc . .
H26C H -0.0349 0.633 0.1079 0.238 Uiso 1 calc . .
C27 C -0.0625(5) 0.9635(4) 0.6947(3) 0.1150(15) Uani 1 d . .
H27A H 0.0324 0.9631 0.7362 0.138 Uiso 1 calc . .
H27B H -0.0866 1.051 0.7045 0.138 Uiso 1 calc . .
Mo1 Mo -0.05327(2) 0.58167(2) 0.50920(2) 0.03665(8) Uani 1 d . .
O1 O 0.10803(16) 0.67888(14) 0.48471(11) 0.0408(4) Uani 1 d . .
O2 O 0.22157(16) 0.50613(14) 0.46569(11) 0.0395(3) Uani 1 d . .
O3 O -0.16049(16) 0.53414(14) 0.36737(10) 0.0398(3) Uani 1 d . .
O4 O 0.04815(16) 0.63871(14) 0.65311(11) 0.0410(4) Uani 1 d . .
O5 O -0.1559(2) 0.79246(17) 0.56471(13) 0.0574(5) Uani 1 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C28 C29 1.247(5) . ?
C28 C5 1.483(4) . ?
C28 H28 0.95 . ?
C29 H29A 0.95 . ?
C29 H29B 0.95 . ?
C29A H29C 0.95 . ?
C29A H29D 0.95 . ?
C1 O1 1.279(3) . ?
C1 O2 1.280(3) . ?
C1 C2 1.464(3) . ?
C2 C7 1.391(3) . ?
C2 C3 1.391(3) . ?
C3 C4 1.373(4) . ?
C3 H3 0.95 . ?
C4 C5 1.387(4) . ?
C4 H4 0.95 . ?
C5 C6 1.388(4) . ?
C6 C7 1.375(4) . ?
C6 H6 0.95 . ?
C7 H7 0.95 . ?
C8 O3 1.271(3) . ?
C8 O4 1.271(3) 2_566 ?
C8 C9 1.496(3) . ?
C9 C14 1.385(4) . ?
C9 C10 1.394(4) . ?
C10 C11 1.378(4) . ?
C10 C20 1.508(5) . ?
C11 C12 1.358(5) . ?
C11 H11 0.95 . ?
C12 C13 1.382(5) . ?
C12 C19 1.512(4) . ?
C13 C14 1.409(4) . ?
C13 H13 0.95 . ?
C14 C18 1.530(5) . ?
C15 O5 1.434(3) . ?
C15 C16 1.461(5) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 C27 1.463(6) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 O5 1.433(4) . ?
C17 C27 1.470(5) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 C26 1.501(7) . ?
C18 C25 1.512(7) . ?
C18 H18 1 . ?
C19 C24 1.386(6) . ?
C19 C23 1.399(6) . ?
C19 H19 1 . ?
C20 C22 1.489(9) . ?
C20 C21 1.523(9) . ?
C20 H20 1 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
Mo1 Mo1 2.1012(3) 2_566 ?
Mo1 O1 2.1023(16) . ?
Mo1 O2 2.1058(16) 2_566 ?
Mo1 O3 2.1063(15) . ?
Mo1 O4 2.1187(15) . ?
O2 Mo1 2.1058(16) 2_566 ?
O4 C8 1.271(3) 2_566 ?

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
C29 C28 C5 130.5(4) . . ?
C29 C28 H28 114.8 . . ?
C5 C28 H28 114.8 . . ?
C28 C29 H29A 120 . . ?
C28 C29 H29B 120 . . ?
H29A C29 H29B 120 . . ?
H29C C29A H29D 120 . . ?
O1 C1 O2 121.0(2) . . ?
O1 C1 C2 119.6(2) . . ?
O2 C1 C2 119.46(19) . . ?
C7 C2 C3 117.5(2) . . ?
C7 C2 C1 122.0(2) . . ?
C3 C2 C1 120.4(2) . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 122.1(3) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C4 C5 C6 116.9(3) . . ?
C4 C5 C28 120.0(3) . . ?
C6 C5 C28 123.1(3) . . ?
C7 C6 C5 121.6(2) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C2 121.1(2) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
O3 C8 O4 121.9(2) . 2_566 ?
O3 C8 C9 119.3(2) . . ?
O4 C8 C9 118.8(2) 2_566 . ?
C14 C9 C10 121.1(3) . . ?
C14 C9 C8 118.8(2) . . ?
C10 C9 C8 120.0(2) . . ?
C11 C10 C9 118.2(3) . . ?
C11 C10 C20 121.8(3) . . ?
C9 C10 C20 119.9(3) . . ?
C12 C11 C10 123.6(3) . . ?
C12 C11 H11 118.2 . . ?
C10 C11 H11 118.2 . . ?
C11 C12 C13 117.2(3) . . ?
C11 C12 C19 123.0(4) . . ?
C13 C12 C19 119.8(4) . . ?
C12 C13 C14 122.7(3) . . ?
C12 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
C9 C14 C13 117.3(3) . . ?
C9 C14 C18 120.8(3) . . ?
C13 C14 C18 121.9(3) . . ?
O5 C15 C16 106.7(3) . . ?
O5 C15 H15A 110.4 . . ?
C16 C15 H15A 110.4 . . ?
O5 C15 H15B 110.4 . . ?
C16 C15 H15B 110.4 . . ?
H15A C15 H15B 108.6 . . ?
C15 C16 C27 106.2(3) . . ?
C15 C16 H16A 110.5 . . ?
C27 C16 H16A 110.5 . . ?
C15 C16 H16B 110.5 . . ?
C27 C16 H16B 110.5 . . ?
H16A C16 H16B 108.7 . . ?
O5 C17 C27 106.8(3) . . ?
O5 C17 H17A 110.4 . . ?
C27 C17 H17A 110.4 . . ?
O5 C17 H17B 110.4 . . ?
C27 C17 H17B 110.4 . . ?
H17A C17 H17B 108.6 . . ?
C26 C18 C25 110.4(4) . . ?
C26 C18 C14 112.7(4) . . ?
C25 C18 C14 111.4(4) . . ?
C26 C18 H18 107.3 . . ?
C25 C18 H18 107.3 . . ?
C14 C18 H18 107.3 . . ?
C24 C19 C23 124.8(4) . . ?
C24 C19 C12 116.7(4) . . ?
C23 C19 C12 115.6(4) . . ?
C24 C19 H19 95.7 . . ?
C23 C19 H19 95.7 . . ?
C12 C19 H19 95.7 . . ?
C22 C20 C10 112.6(5) . . ?
C22 C20 C21 109.9(5) . . ?
C10 C20 C21 110.1(5) . . ?
C22 C20 H20 108 . . ?
C10 C20 H20 108 . . ?
C21 C20 H20 108 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 C25 H25A 109.5 . . ?
C18 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C18 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C26 H26A 109.5 . . ?
C18 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C18 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C16 C27 C17 107.2(3) . . ?
C16 C27 H27A 110.3 . . ?
C17 C27 H27A 110.3 . . ?
C16 C27 H27B 110.3 . . ?
C17 C27 H27B 110.3 . . ?
H27A C27 H27B 108.5 . . ?
Mo1 Mo1 O1 91.59(4) 2_566 . ?
Mo1 Mo1 O2 91.83(4) 2_566 2_566 ?
O1 Mo1 O2 176.58(5) . 2_566 ?
Mo1 Mo1 O3 92.48(4) 2_566 . ?
O1 Mo1 O3 89.02(6) . . ?
O2 Mo1 O3 90.62(6) 2_566 . ?
Mo1 Mo1 O4 90.79(4) 2_566 . ?
O1 Mo1 O4 91.02(6) . . ?
O2 Mo1 O4 89.14(6) 2_566 . ?
O3 Mo1 O4 176.73(5) . . ?
C1 O1 Mo1 118.00(15) . . ?
C1 O2 Mo1 117.56(14) . 2_566 ?
C8 O3 Mo1 116.94(14) . . ?
C8 O4 Mo1 117.90(14) 2_566 . ?
C17 O5 C15 107.7(2) . . ?


# END of CIF

