# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_zal1a
_database_code_depnum_ccdc_archive 'CCDC 1440633'
_audit_update_record             
;
2015-12-04 deposited with the CCDC.
2016-01-19 downloaded from the CCDC.
;

_audit_creation_date             2014-05-28T12:07:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C40 H66 Mo2 O4 P4, 0.5(C5 H12)'
_chemical_formula_sum            'C42.50 H72 Mo2 O4 P4'
_chemical_formula_weight         962.76
_chemical_absolute_configuration unk

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

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 32 2 1'
_symmetry_space_group_name_Hall  '-P 32 2"'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'

_cell_length_a                   21.3078(11)
_cell_length_b                   21.3078(11)
_cell_length_c                   8.7689(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3447.9(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10552
_cell_measurement_theta_min      3.185
_cell_measurement_theta_max      32.387

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

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1509
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.89869
_exptl_absorpt_correction_T_max  1

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

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.1399
_diffrn_orient_matrix_ub_11      -0.0237121
_diffrn_orient_matrix_ub_12      -0.0375257
_diffrn_orient_matrix_ub_13      -0.012371
_diffrn_orient_matrix_ub_21      -0.0289836
_diffrn_orient_matrix_ub_22      0.0066876
_diffrn_orient_matrix_ub_23      -0.0133241
_diffrn_orient_matrix_ub_31      0.0086186
_diffrn_orient_matrix_ub_32      0.0047536
_diffrn_orient_matrix_ub_33      -0.0788183
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_number            15758
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_full        26
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             4529
_reflns_number_gt                4445
_reflns_threshold_expression     >2σ(I)

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

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

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

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_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 > 2σ(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)+(0.0242P)²+0.7302P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4529
_refine_ls_number_parameters     254
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0205
_refine_ls_wR_factor_ref         0.0495
_refine_ls_wR_factor_gt          0.0491
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.30(2)
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.046

#----------------------------------------------------------------------------#
#                   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'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C6 C 0.06448(19) 0.66075(16) 0.1592(3) 0.0508(9) Uani 1 1 d . . .
H6A H 0.0166 0.629 0.2038 0.076 Uiso 1 1 calc R . .
H6B H 0.097 0.6421 0.1842 0.076 Uiso 1 1 calc R . .
H6C H 0.06 0.6621 0.0482 0.076 Uiso 1 1 calc R . .
C7 C 0.15661(18) 0.71733(17) 0.4607(3) 0.0428(8) Uani 1 1 d . . .
H7A H 0.1933 0.7487 0.5352 0.064 Uiso 1 1 calc R . .
H7B H 0.1752 0.6914 0.4005 0.064 Uiso 1 1 calc R . .
H7C H 0.1125 0.6823 0.5144 0.064 Uiso 1 1 calc R . .
C8 C 0.18631(14) 0.87698(14) 0.5271(2) 0.0295(5) Uani 1 1 d . . .
H8A H 0.1583 0.8521 0.6183 0.044 Uiso 1 1 calc R . .
H8B H 0.1894 0.9243 0.518 0.044 Uiso 1 1 calc R . .
H8C H 0.2352 0.8838 0.5354 0.044 Uiso 1 1 calc R . .
C9 C 0.10077(16) 0.91342(17) 0.2798(3) 0.0366(7) Uani 1 1 d . . .
H9A H 0.0867 0.9211 0.1782 0.055 Uiso 1 1 calc R . .
H9B H 0.1463 0.9564 0.3101 0.055 Uiso 1 1 calc R . .
H9C H 0.0627 0.9051 0.3533 0.055 Uiso 1 1 calc R . .
C10 C 0.02284(15) 0.7782(2) 0.0523(3) 0.0479(9) Uani 1 1 d . . .
H10A H 0.0258 0.7485 -0.0297 0.072 Uiso 1 1 calc R . .
H10B H 0.0344 0.8256 0.0114 0.072 Uiso 1 1 calc R . .
H10C H -0.0263 0.7539 0.0947 0.072 Uiso 1 1 calc R . .
C19 C 0.18678(14) 0.78453(13) -0.0477(3) 0.0237(5) Uani 1 1 d . . .
O1 O 0.17529(12) 0.75144(11) -0.15873(19) 0.0377(5) Uani 1 1 d . . .
C1 C 0.09511(14) 0.73641(14) 0.2231(3) 0.0317(6) Uani 1 1 d . . .
C2 C 0.13941(14) 0.76287(14) 0.3566(3) 0.0278(6) Uani 1 1 d . . .
C3 C 0.14961(13) 0.83226(13) 0.3887(2) 0.0239(5) Uani 1 1 d . . .
C4 C 0.11100(13) 0.84887(14) 0.2766(3) 0.0258(6) Uani 1 1 d . . .
C5 C 0.07653(13) 0.78842(17) 0.1766(3) 0.0321(6) Uani 1 1 d . . .
C11 C 0.35575(14) 0.81622(13) 0.2418(3) 0.0263(5) Uani 1 1 d . . .
C12 C 0.34259(16) 0.82947(15) 0.4061(3) 0.0319(6) Uani 1 1 d . . .
H12A H 0.3464 0.7947 0.473 0.048 Uiso 1 1 calc R . .
H12B H 0.294 0.8234 0.4153 0.048 Uiso 1 1 calc R . .
H12C H 0.3789 0.8789 0.4361 0.048 Uiso 1 1 calc R . .
C13 C 0.30871(16) 0.73503(14) 0.2048(3) 0.0319(6) Uani 1 1 d . . .
H13A H 0.3203 0.7257 0.1021 0.048 Uiso 1 1 calc R . .
H13B H 0.2574 0.721 0.2096 0.048 Uiso 1 1 calc R . .
H13C H 0.3185 0.7067 0.2792 0.048 Uiso 1 1 calc R . .
C14 C 0.43570(16) 0.83899(17) 0.2293(3) 0.0363(6) Uani 1 1 d . . .
H14A H 0.4654 0.8913 0.2463 0.054 Uiso 1 1 calc R . .
H14B H 0.4456 0.8271 0.1274 0.054 Uiso 1 1 calc R . .
H14C H 0.4476 0.8132 0.3063 0.054 Uiso 1 1 calc R . .
C15 C 0.37494(13) 0.88965(14) -0.0748(3) 0.0236(5) Uani 1 1 d . . .
C16 C 0.36945(16) 0.82119(15) -0.1437(3) 0.0327(6) Uani 1 1 d . . .
H16A H 0.3183 0.7842 -0.1555 0.049 Uiso 1 1 calc R . .
H16B H 0.3933 0.8029 -0.0762 0.049 Uiso 1 1 calc R . .
H16C H 0.3932 0.8326 -0.2437 0.049 Uiso 1 1 calc R . .
C17 C 0.45473(14) 0.94921(14) -0.0544(3) 0.0312(6) Uani 1 1 d . . .
H17A H 0.4794 0.9312 0.0116 0.047 Uiso 1 1 calc R . .
H17B H 0.4569 0.992 -0.0078 0.047 Uiso 1 1 calc R . .
H17C H 0.4786 0.9623 -0.1542 0.047 Uiso 1 1 calc R . .
C18 C 0.34016(13) 0.91809(15) -0.1868(2) 0.0253(5) Uani 1 1 d . . .
H18A H 0.3667 0.9304 -0.2835 0.038 Uiso 1 1 calc R . .
H18B H 0.3418 0.9614 -0.1443 0.038 Uiso 1 1 calc R . .
H18C H 0.2896 0.8807 -0.2045 0.038 Uiso 1 1 calc R . .
C20 C 0.19869(13) 0.90631(13) -0.0164(3) 0.0231(5) Uani 1 1 d . . .
O2 O 0.19193(11) 0.94117(11) -0.1094(2) 0.0358(5) Uani 1 1 d . . .
P1 P 0.31670(3) 0.94949(3) 0.23762(6) 0.01781(13) Uani 1 1 d . . .
P2 P 0.32419(3) 0.86692(3) 0.11354(7) 0.01779(12) Uani 1 1 d . . .
Mo1 Mo 0.199104(10) 0.841064(11) 0.13602(2) 0.01751(5) Uani 1 1 d . . .
C21 C 0.0881(12) 0.0511(13) 0.5404(19) 0.118(4) Uiso 0.25 1 d PD A -1
H21A H 0.1267 0.0579 0.4737 0.178 Uiso 0.25 1 d PR A -1
H21B H 0.1016 0.0954 0.5937 0.178 Uiso 0.25 1 d PR A -1
H21C H 0.0451 0.0374 0.4815 0.178 Uiso 0.25 1 d PR A -1
C22 C 0.0747(18) -0.008(2) 0.661(3) 0.118(4) Uiso 0.25 1 d PD A -1
H22A H 0.1182 0.0083 0.7255 0.142 Uiso 0.25 1 d PR A -1
H22B H 0.0631 -0.0538 0.6105 0.142 Uiso 0.25 1 d PR A -1
C23 C 0.0101(10) -0.0164(13) 0.7582(19) 0.118(4) Uiso 0.25 1 d PD A -1
H23A H 0.018 0.0311 0.7935 0.142 Uiso 0.25 1 d PR A -1
H23B H -0.0354 -0.0409 0.6986 0.142 Uiso 0.25 1 d PR A -1
C24 C 0.0070(12) -0.0642(15) 0.8945(17) 0.118(4) Uiso 0.25 1 d PD A -1
H24A H 0.0101 -0.1066 0.8589 0.142 Uiso 0.25 1 d PR A -1
H24B H 0.0475 -0.0357 0.9659 0.142 Uiso 0.25 1 d PR A -1
C25 C -0.0670(13) -0.0891(13) 0.973(3) 0.118(4) Uiso 0.25 1 d PD A -1
H25A H -0.0743 -0.1221 1.054 0.178 Uiso 0.25 1 d PR A -1
H25B H -0.1057 -0.1122 0.9001 0.178 Uiso 0.25 1 d PR A -1
H25C H -0.0664 -0.0469 1.0132 0.178 Uiso 0.25 1 d PR A -1



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

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C6 C1 1.512(4) . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 C2 1.505(4) . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 C3 1.499(3) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 C4 1.497(4) . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C5 1.515(4) . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C19 O1 1.154(3) . ?
C19 Mo1 1.949(2) . ?
C1 C5 1.411(4) . ?
C1 C2 1.430(4) . ?
C1 Mo1 2.351(2) . ?
C2 C3 1.411(4) . ?
C2 Mo1 2.453(2) . ?
C3 C4 1.435(3) . ?
C3 Mo1 2.421(2) . ?
C4 C5 1.421(4) . ?
C4 Mo1 2.320(2) . ?
C5 Mo1 2.297(2) . ?
C11 C12 1.522(4) . ?
C11 C14 1.524(4) . ?
C11 C13 1.539(3) . ?
C11 P2 1.900(2) . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 C18 1.527(3) . ?
C15 C16 1.529(3) . ?
C15 C17 1.541(4) . ?
C15 P2 1.899(2) . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C20 O2 1.159(3) . ?
C20 Mo1 1.932(2) . ?
P1 P2 2.1414(9) . ?
P1 P1 2.2413(12) 5_675 ?
P1 Mo1 2.5731(6) . ?
P2 Mo1 2.4450(6) . ?
C21 C22 1.550(2) . ?
C21 H21A 0.96 . ?
C21 H21B 0.96 . ?
C21 H21C 0.96 . ?
C22 C23 1.550(2) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C23 C24 1.549(2) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C24 C25 1.549(2) . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C25 H25A 0.96 . ?
C25 H25B 0.96 . ?
C25 H25C 0.96 . ?

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
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1 C19 Mo1 175.2(2) . . ?
C5 C1 C2 108.4(2) . . ?
C5 C1 C6 126.1(3) . . ?
C2 C1 C6 124.9(3) . . ?
C5 C1 Mo1 70.28(14) . . ?
C2 C1 Mo1 76.62(14) . . ?
C6 C1 Mo1 126.19(18) . . ?
C3 C2 C1 107.6(2) . . ?
C3 C2 C7 126.5(2) . . ?
C1 C2 C7 124.6(2) . . ?
C3 C2 Mo1 71.94(13) . . ?
C1 C2 Mo1 68.81(13) . . ?
C7 C2 Mo1 134.89(19) . . ?
C2 C3 C4 108.3(2) . . ?
C2 C3 C8 125.9(2) . . ?
C4 C3 C8 125.4(2) . . ?
C2 C3 Mo1 74.41(13) . . ?
C4 C3 Mo1 68.58(12) . . ?
C8 C3 Mo1 128.54(16) . . ?
C5 C4 C3 107.4(2) . . ?
C5 C4 C9 126.7(2) . . ?
C3 C4 C9 125.3(2) . . ?
C5 C4 Mo1 71.20(13) . . ?
C3 C4 Mo1 76.25(14) . . ?
C9 C4 Mo1 124.80(18) . . ?
C1 C5 C4 108.2(2) . . ?
C1 C5 C10 125.7(3) . . ?
C4 C5 C10 125.8(3) . . ?
C1 C5 Mo1 74.41(15) . . ?
C4 C5 Mo1 72.95(14) . . ?
C10 C5 Mo1 123.43(17) . . ?
C12 C11 C14 106.8(2) . . ?
C12 C11 C13 109.3(2) . . ?
C14 C11 C13 109.8(2) . . ?
C12 C11 P2 107.73(17) . . ?
C14 C11 P2 115.70(18) . . ?
C13 C11 P2 107.33(16) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C15 C16 107.7(2) . . ?
C18 C15 C17 107.6(2) . . ?
C16 C15 C17 111.0(2) . . ?
C18 C15 P2 109.47(16) . . ?
C16 C15 P2 109.79(17) . . ?
C17 C15 P2 111.25(16) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C20 Mo1 173.9(2) . . ?
P2 P1 P1 108.04(4) . 5_675 ?
P2 P1 Mo1 61.67(2) . . ?
P1 P1 Mo1 117.03(3) 5_675 . ?
C15 P2 C11 109.95(11) . . ?
C15 P2 P1 119.94(8) . . ?
C11 P2 P1 111.06(8) . . ?
C15 P2 Mo1 123.03(8) . . ?
C11 P2 Mo1 118.69(8) . . ?
P1 P2 Mo1 67.88(2) . . ?
C20 Mo1 C19 79.93(10) . . ?
C20 Mo1 C5 92.61(11) . . ?
C19 Mo1 C5 93.29(10) . . ?
C20 Mo1 C4 91.20(10) . . ?
C19 Mo1 C4 128.29(10) . . ?
C5 Mo1 C4 35.85(9) . . ?
C20 Mo1 C1 124.49(11) . . ?
C19 Mo1 C1 84.87(10) . . ?
C5 Mo1 C1 35.31(11) . . ?
C4 Mo1 C1 58.84(9) . . ?
C20 Mo1 C3 122.05(9) . . ?
C19 Mo1 C3 142.17(9) . . ?
C5 Mo1 C3 58.35(8) . . ?
C4 Mo1 C3 35.17(8) . . ?
C1 Mo1 C3 57.42(8) . . ?
C20 Mo1 P2 100.30(8) . . ?
C19 Mo1 P2 82.38(8) . . ?
C5 Mo1 P2 165.40(8) . . ?
C4 Mo1 P2 148.94(6) . . ?
C1 Mo1 P2 130.12(8) . . ?
C3 Mo1 P2 118.35(6) . . ?
C20 Mo1 C2 147.90(10) . . ?
C19 Mo1 C2 111.60(9) . . ?
C5 Mo1 C2 57.94(9) . . ?
C4 Mo1 C2 57.75(9) . . ?
C1 Mo1 C2 34.57(9) . . ?
C3 Mo1 C2 33.65(8) . . ?
P2 Mo1 C2 110.69(6) . . ?
C20 Mo1 P1 86.92(7) . . ?
C19 Mo1 P1 127.65(8) . . ?
C5 Mo1 P1 138.05(7) . . ?
C4 Mo1 P1 102.20(6) . . ?
C1 Mo1 P1 140.55(7) . . ?
C3 Mo1 P1 86.76(6) . . ?
P2 Mo1 P1 50.44(2) . . ?
C2 Mo1 P1 106.16(6) . . ?
C22 C21 H21A 109.6 . . ?
C22 C21 H21B 107.8 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 111.1 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C21 C22 C23 105.47(18) . . ?
C21 C22 H22A 110.6 . . ?
C23 C22 H22A 110.3 . . ?
C21 C22 H22B 110.6 . . ?
C23 C22 H22B 111.1 . . ?
H22A C22 H22B 108.8 . . ?
C24 C23 C22 104.43(19) . . ?
C24 C23 H23A 111.1 . . ?
C22 C23 H23A 111.3 . . ?
C24 C23 H23B 110.6 . . ?
C22 C23 H23B 110.5 . . ?
H23A C23 H23B 108.9 . . ?
C25 C24 C23 105.57(18) . . ?
C25 C24 H24A 110.4 . . ?
C23 C24 H24A 110.8 . . ?
C25 C24 H24B 110.9 . . ?
C23 C24 H24B 110.3 . . ?
H24A C24 H24B 108.8 . . ?
C24 C25 H25A 110 . . ?
C24 C25 H25B 110.4 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 108 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -1.7(3) . . . . ?
C6 C1 C2 C3 -173.1(2) . . . . ?
Mo1 C1 C2 C3 61.86(17) . . . . ?
C5 C1 C2 C7 165.7(2) . . . . ?
C6 C1 C2 C7 -5.7(4) . . . . ?
Mo1 C1 C2 C7 -130.7(2) . . . . ?
C5 C1 C2 Mo1 -63.59(17) . . . . ?
C6 C1 C2 Mo1 125.0(3) . . . . ?
C1 C2 C3 C4 0.7(3) . . . . ?
C7 C2 C3 C4 -166.5(2) . . . . ?
Mo1 C2 C3 C4 60.54(16) . . . . ?
C1 C2 C3 C8 173.5(2) . . . . ?
C7 C2 C3 C8 6.4(4) . . . . ?
Mo1 C2 C3 C8 -126.6(2) . . . . ?
C1 C2 C3 Mo1 -59.86(16) . . . . ?
C7 C2 C3 Mo1 133.0(3) . . . . ?
C2 C3 C4 C5 0.6(3) . . . . ?
C8 C3 C4 C5 -172.3(2) . . . . ?
Mo1 C3 C4 C5 64.88(16) . . . . ?
C2 C3 C4 C9 172.6(2) . . . . ?
C8 C3 C4 C9 -0.3(4) . . . . ?
Mo1 C3 C4 C9 -123.2(3) . . . . ?
C2 C3 C4 Mo1 -64.27(17) . . . . ?
C8 C3 C4 Mo1 122.8(2) . . . . ?
C2 C1 C5 C4 2.1(3) . . . . ?
C6 C1 C5 C4 173.4(2) . . . . ?
Mo1 C1 C5 C4 -65.65(17) . . . . ?
C2 C1 C5 C10 -172.0(2) . . . . ?
C6 C1 C5 C10 -0.7(4) . . . . ?
Mo1 C1 C5 C10 120.2(2) . . . . ?
C2 C1 C5 Mo1 67.76(17) . . . . ?
C6 C1 C5 Mo1 -121.0(3) . . . . ?
C3 C4 C5 C1 -1.7(3) . . . . ?
C9 C4 C5 C1 -173.5(2) . . . . ?
Mo1 C4 C5 C1 66.61(17) . . . . ?
C3 C4 C5 C10 172.4(2) . . . . ?
C9 C4 C5 C10 0.6(4) . . . . ?
Mo1 C4 C5 C10 -119.3(3) . . . . ?
C3 C4 C5 Mo1 -68.29(16) . . . . ?
C9 C4 C5 Mo1 119.9(3) . . . . ?
C18 C15 P2 C11 170.03(17) . . . . ?
C16 C15 P2 C11 52.0(2) . . . . ?
C17 C15 P2 C11 -71.2(2) . . . . ?
C18 C15 P2 P1 -59.40(19) . . . . ?
C16 C15 P2 P1 -177.39(14) . . . . ?
C17 C15 P2 P1 59.37(19) . . . . ?
C18 C15 P2 Mo1 22.3(2) . . . . ?
C16 C15 P2 Mo1 -95.66(17) . . . . ?
C17 C15 P2 Mo1 141.10(15) . . . . ?
C12 C11 P2 C15 154.29(18) . . . . ?
C14 C11 P2 C15 34.9(2) . . . . ?
C13 C11 P2 C15 -88.07(19) . . . . ?
C12 C11 P2 P1 19.1(2) . . . . ?
C14 C11 P2 P1 -100.25(19) . . . . ?
C13 C11 P2 P1 136.79(16) . . . . ?
C12 C11 P2 Mo1 -56.42(19) . . . . ?
C14 C11 P2 Mo1 -175.82(16) . . . . ?
C13 C11 P2 Mo1 61.22(19) . . . . ?
P1 P1 P2 C15 4.86(10) 5_675 . . . ?
Mo1 P1 P2 C15 116.42(9) . . . . ?
P1 P1 P2 C11 134.94(9) 5_675 . . . ?
Mo1 P1 P2 C11 -113.50(9) . . . . ?
P1 P1 P2 Mo1 -111.56(2) 5_675 . . . ?
C1 C5 Mo1 C20 156.39(15) . . . . ?
C4 C5 Mo1 C20 -88.44(16) . . . . ?
C10 C5 Mo1 C20 33.6(3) . . . . ?
C1 C5 Mo1 C19 76.33(15) . . . . ?
C4 C5 Mo1 C19 -168.50(16) . . . . ?
C10 C5 Mo1 C19 -46.5(3) . . . . ?
C1 C5 Mo1 C4 -115.2(2) . . . . ?
C10 C5 Mo1 C4 122.0(4) . . . . ?
C4 C5 Mo1 C1 115.2(2) . . . . ?
C10 C5 Mo1 C1 -122.8(3) . . . . ?
C1 C5 Mo1 C3 -77.03(15) . . . . ?
C4 C5 Mo1 C3 38.13(14) . . . . ?
C10 C5 Mo1 C3 160.2(3) . . . . ?
C1 C5 Mo1 P2 4.2(3) . . . . ?
C4 C5 Mo1 P2 119.3(3) . . . . ?
C10 C5 Mo1 P2 -118.7(3) . . . . ?
C1 C5 Mo1 C2 -37.18(14) . . . . ?
C4 C5 Mo1 C2 77.98(16) . . . . ?
C10 C5 Mo1 C2 -160.0(3) . . . . ?
C1 C5 Mo1 P1 -115.32(15) . . . . ?
C4 C5 Mo1 P1 -0.2(2) . . . . ?
C10 C5 Mo1 P1 121.9(2) . . . . ?
C5 C4 Mo1 C20 92.79(17) . . . . ?
C3 C4 Mo1 C20 -153.08(15) . . . . ?
C9 C4 Mo1 C20 -29.4(2) . . . . ?
C5 C4 Mo1 C19 14.7(2) . . . . ?
C3 C4 Mo1 C19 128.81(15) . . . . ?
C9 C4 Mo1 C19 -107.5(2) . . . . ?
C3 C4 Mo1 C5 114.1(2) . . . . ?
C9 C4 Mo1 C5 -122.2(3) . . . . ?
C5 C4 Mo1 C1 -37.69(16) . . . . ?
C3 C4 Mo1 C1 76.44(15) . . . . ?
C9 C4 Mo1 C1 -159.8(2) . . . . ?
C5 C4 Mo1 C3 -114.1(2) . . . . ?
C9 C4 Mo1 C3 123.7(3) . . . . ?
C5 C4 Mo1 P2 -154.79(14) . . . . ?
C3 C4 Mo1 P2 -40.7(2) . . . . ?
C9 C4 Mo1 P2 83.1(2) . . . . ?
C5 C4 Mo1 C2 -78.55(17) . . . . ?
C3 C4 Mo1 C2 35.58(14) . . . . ?
C9 C4 Mo1 C2 159.3(2) . . . . ?
C5 C4 Mo1 P1 179.89(15) . . . . ?
C3 C4 Mo1 P1 -65.98(14) . . . . ?
C9 C4 Mo1 P1 57.7(2) . . . . ?
C5 C1 Mo1 C20 -29.04(18) . . . . ?
C2 C1 Mo1 C20 -144.52(15) . . . . ?
C6 C1 Mo1 C20 91.8(3) . . . . ?
C5 C1 Mo1 C19 -103.10(15) . . . . ?
C2 C1 Mo1 C19 141.42(17) . . . . ?
C6 C1 Mo1 C19 17.8(3) . . . . ?
C2 C1 Mo1 C5 -115.5(2) . . . . ?
C6 C1 Mo1 C5 120.9(3) . . . . ?
C5 C1 Mo1 C4 38.28(14) . . . . ?
C2 C1 Mo1 C4 -77.20(15) . . . . ?
C6 C1 Mo1 C4 159.2(3) . . . . ?
C5 C1 Mo1 C3 79.93(15) . . . . ?
C2 C1 Mo1 C3 -35.56(14) . . . . ?
C6 C1 Mo1 C3 -159.2(3) . . . . ?
C5 C1 Mo1 P2 -178.63(11) . . . . ?
C2 C1 Mo1 P2 65.88(16) . . . . ?
C6 C1 Mo1 P2 -57.7(3) . . . . ?
C5 C1 Mo1 C2 115.5(2) . . . . ?
C6 C1 Mo1 C2 -123.6(4) . . . . ?
C5 C1 Mo1 P1 108.03(15) . . . . ?
C2 C1 Mo1 P1 -7.5(2) . . . . ?
C6 C1 Mo1 P1 -131.1(2) . . . . ?
C2 C3 Mo1 C20 149.67(15) . . . . ?
C4 C3 Mo1 C20 32.27(18) . . . . ?
C8 C3 Mo1 C20 -86.6(2) . . . . ?
C2 C3 Mo1 C19 31.6(2) . . . . ?
C4 C3 Mo1 C19 -85.8(2) . . . . ?
C8 C3 Mo1 C19 155.4(2) . . . . ?
C2 C3 Mo1 C5 78.50(17) . . . . ?
C4 C3 Mo1 C5 -38.90(16) . . . . ?
C8 C3 Mo1 C5 -157.8(3) . . . . ?
C2 C3 Mo1 C4 117.4(2) . . . . ?
C8 C3 Mo1 C4 -118.9(3) . . . . ?
C2 C3 Mo1 C1 36.54(15) . . . . ?
C4 C3 Mo1 C1 -80.85(16) . . . . ?
C8 C3 Mo1 C1 160.3(3) . . . . ?
C2 C3 Mo1 P2 -85.06(15) . . . . ?
C4 C3 Mo1 P2 157.54(12) . . . . ?
C8 C3 Mo1 P2 38.7(2) . . . . ?
C4 C3 Mo1 C2 -117.4(2) . . . . ?
C8 C3 Mo1 C2 123.7(3) . . . . ?
C2 C3 Mo1 P1 -126.01(14) . . . . ?
C4 C3 Mo1 P1 116.59(14) . . . . ?
C8 C3 Mo1 P1 -2.3(2) . . . . ?
C15 P2 Mo1 C20 -35.00(12) . . . . ?
C11 P2 Mo1 C20 179.93(11) . . . . ?
P1 P2 Mo1 C20 77.23(7) . . . . ?
C15 P2 Mo1 C19 43.26(12) . . . . ?
C11 P2 Mo1 C19 -101.81(11) . . . . ?
P1 P2 Mo1 C19 155.49(7) . . . . ?
C15 P2 Mo1 C5 116.8(3) . . . . ?
C11 P2 Mo1 C5 -28.3(3) . . . . ?
P1 P2 Mo1 C5 -131.0(2) . . . . ?
C15 P2 Mo1 C4 -145.06(16) . . . . ?
C11 P2 Mo1 C4 69.87(16) . . . . ?
P1 P2 Mo1 C4 -32.83(13) . . . . ?
C15 P2 Mo1 C1 119.91(12) . . . . ?
C11 P2 Mo1 C1 -25.15(12) . . . . ?
P1 P2 Mo1 C1 -127.85(8) . . . . ?
C15 P2 Mo1 C3 -170.30(11) . . . . ?
C11 P2 Mo1 C3 44.63(11) . . . . ?
P1 P2 Mo1 C3 -58.07(7) . . . . ?
C15 P2 Mo1 C2 153.53(11) . . . . ?
C11 P2 Mo1 C2 8.46(11) . . . . ?
P1 P2 Mo1 C2 -94.24(7) . . . . ?
C15 P2 Mo1 P1 -112.23(10) . . . . ?
C11 P2 Mo1 P1 102.70(9) . . . . ?
C3 C2 Mo1 C20 -53.7(2) . . . . ?
C1 C2 Mo1 C20 64.2(2) . . . . ?
C7 C2 Mo1 C20 -177.6(2) . . . . ?
C3 C2 Mo1 C19 -159.76(15) . . . . ?
C1 C2 Mo1 C19 -41.91(18) . . . . ?
C7 C2 Mo1 C19 76.3(3) . . . . ?
C3 C2 Mo1 C5 -79.84(16) . . . . ?
C1 C2 Mo1 C5 38.00(16) . . . . ?
C7 C2 Mo1 C5 156.2(3) . . . . ?
C3 C2 Mo1 C4 -37.20(14) . . . . ?
C1 C2 Mo1 C4 80.64(16) . . . . ?
C7 C2 Mo1 C4 -161.1(3) . . . . ?
C3 C2 Mo1 C1 -117.8(2) . . . . ?
C7 C2 Mo1 C1 118.2(3) . . . . ?
C1 C2 Mo1 C3 117.8(2) . . . . ?
C7 C2 Mo1 C3 -123.9(3) . . . . ?
C3 C2 Mo1 P2 110.41(14) . . . . ?
C1 C2 Mo1 P2 -131.75(14) . . . . ?
C7 C2 Mo1 P2 -13.5(3) . . . . ?
C3 C2 Mo1 P1 57.23(15) . . . . ?
C1 C2 Mo1 P1 175.07(14) . . . . ?
C7 C2 Mo1 P1 -66.7(3) . . . . ?
P2 P1 Mo1 C20 -106.06(7) . . . . ?
P1 P1 Mo1 C20 -9.18(7) 5_675 . . . ?
P2 P1 Mo1 C19 -31.29(9) . . . . ?
P1 P1 Mo1 C19 65.60(9) 5_675 . . . ?
P2 P1 Mo1 C5 163.46(11) . . . . ?
P1 P1 Mo1 C5 -99.65(12) 5_675 . . . ?
P2 P1 Mo1 C4 163.37(7) . . . . ?
P1 P1 Mo1 C4 -99.74(7) 5_675 . . . ?
P2 P1 Mo1 C1 108.15(11) . . . . ?
P1 P1 Mo1 C1 -154.96(11) 5_675 . . . ?
P2 P1 Mo1 C3 131.57(6) . . . . ?
P1 P1 Mo1 C3 -131.54(6) 5_675 . . . ?
P1 P1 Mo1 P2 96.89(3) 5_675 . . . ?
P2 P1 Mo1 C2 103.75(7) . . . . ?
P1 P1 Mo1 C2 -159.36(7) 5_675 . . . ?
C21 C22 C23 C24 -170(2) . . . . ?
C22 C23 C24 C25 -167(3) . . . . ?

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# 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_zm5a
_database_code_depnum_ccdc_archive 'CCDC 1440634'
_audit_update_record             
;
2015-12-04 deposited with the CCDC.
2016-01-19 downloaded from the CCDC.
;

_audit_creation_date             2015-09-28T16:13:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C40 H66 O4 P4 W2'
_chemical_formula_sum            'C40 H66 O4 P4 W2'
_chemical_formula_weight         1102.51
_chemical_absolute_configuration unk

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

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 32 2 1'
_symmetry_space_group_name_Hall  '-P 32 2"'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'

_cell_length_a                   21.4329(8)
_cell_length_b                   21.4329(8)
_cell_length_c                   8.8370(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3515.6(2)
_cell_formula_units_Z            3
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6973
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      28.3542

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

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1638
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    5.075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.43874
_exptl_absorpt_correction_T_max  1

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

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 8.1883
_diffrn_orient_matrix_ub_11      0.0231576
_diffrn_orient_matrix_ub_12      0.0198093
_diffrn_orient_matrix_ub_13      0.0605172
_diffrn_orient_matrix_ub_21      0.0254593
_diffrn_orient_matrix_ub_22      0.024502
_diffrn_orient_matrix_ub_23      -0.0526063
_diffrn_orient_matrix_ub_31      -0.016542
_diffrn_orient_matrix_ub_32      0.0215614
_diffrn_orient_matrix_ub_33      0.0040731
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_unetI/netI     0.065
_diffrn_reflns_number            14861
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.55
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_full        25.98
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_reflns_number_total             4537
_reflns_number_gt                4161
_reflns_threshold_expression     >2σ(I)

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

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

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

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_special_details          SQUEEZE
_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)+(0.0436P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4537
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.094
_refine_ls_wR_factor_gt          0.0903
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.010(13)
_refine_diff_density_max         1.97
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.146

#----------------------------------------------------------------------------#
#                   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'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.849 6.8722 '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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2881(6) 0.0757(4) 0.0081(10) 0.035(2) Uani 1 1 d . . .
C2 C 0.2611(5) 0.1098(4) 0.1071(9) 0.0277(19) Uani 1 1 d . . .
C3 C 0.3171(4) 0.1507(4) 0.2207(9) 0.0288(19) Uani 1 1 d . . .
C4 C 0.3769(5) 0.1389(5) 0.1870(11) 0.037(2) Uani 1 1 d . . .
C5 C 0.3594(5) 0.0947(5) 0.0550(10) 0.032(2) Uani 1 1 d . . .
C6 C 0.2438(6) 0.0215(5) -0.1148(11) 0.049(3) Uani 1 1 d . . .
H6A H 0.2741 0.0064 -0.1686 0.074 Uiso 1 1 calc R . .
H6B H 0.2259 0.0438 -0.1863 0.074 Uiso 1 1 calc R . .
H6C H 0.2029 -0.0207 -0.0683 0.074 Uiso 1 1 calc R . .
C7 C 0.1867(5) 0.1003(5) 0.1139(11) 0.038(2) Uani 1 1 d . . .
H7A H 0.1847 0.1306 0.1947 0.057 Uiso 1 1 calc R . .
H7B H 0.1515 0.0497 0.1346 0.057 Uiso 1 1 calc R . .
H7C H 0.1753 0.1144 0.0168 0.057 Uiso 1 1 calc R . .
C8 C 0.3105(5) 0.1874(5) 0.3578(9) 0.034(2) Uani 1 1 d . . .
H8A H 0.2648 0.1875 0.354 0.051 Uiso 1 1 calc R . .
H8B H 0.3507 0.2371 0.361 0.051 Uiso 1 1 calc R . .
H8C H 0.3115 0.1616 0.4485 0.051 Uiso 1 1 calc R . .
C9 C 0.4393(6) 0.1573(6) 0.2930(10) 0.048(3) Uani 1 1 d . . .
H9A H 0.473 0.1452 0.2445 0.072 Uiso 1 1 calc R . .
H9B H 0.4211 0.1297 0.3869 0.072 Uiso 1 1 calc R . .
H9C H 0.4641 0.2089 0.3161 0.072 Uiso 1 1 calc R . .
C10 C 0.4044(7) 0.0657(6) -0.0073(11) 0.053(3) Uani 1 1 d . . .
H10A H 0.381 0.0366 -0.0973 0.08 Uiso 1 1 calc R . .
H10B H 0.4099 0.0357 0.0692 0.08 Uiso 1 1 calc R . .
H10C H 0.4519 0.1058 -0.0349 0.08 Uiso 1 1 calc R . .
C11 C 0.4015(5) 0.1857(5) -0.2171(9) 0.0284(19) Uani 1 1 d . . .
C12 C 0.2921(4) 0.1985(4) -0.1844(9) 0.0227(16) Uani 1 1 d . . .
C13 C 0.5402(5) 0.3569(5) 0.0746(10) 0.0294(19) Uani 1 1 d . . .
C14 C 0.5975(5) 0.4356(5) 0.0600(12) 0.042(2) Uani 1 1 d . . .
H14A H 0.6151 0.4456 -0.0445 0.063 Uiso 1 1 calc R . .
H14B H 0.6375 0.4462 0.1285 0.063 Uiso 1 1 calc R . .
H14C H 0.5767 0.4658 0.0866 0.063 Uiso 1 1 calc R . .
C15 C 0.5137(5) 0.3422(5) 0.2378(9) 0.030(2) Uani 1 1 d . . .
H15A H 0.477 0.2913 0.2489 0.046 Uiso 1 1 calc R . .
H15B H 0.4929 0.3723 0.2641 0.046 Uiso 1 1 calc R . .
H15C H 0.5543 0.3534 0.3055 0.046 Uiso 1 1 calc R . .
C16 C 0.5721(5) 0.3078(6) 0.0379(9) 0.037(2) Uani 1 1 d . . .
H16A H 0.5343 0.2572 0.0468 0.056 Uiso 1 1 calc R . .
H16B H 0.611 0.3178 0.1092 0.056 Uiso 1 1 calc R . .
H16C H 0.5911 0.3174 -0.0655 0.056 Uiso 1 1 calc R . .
C17 C 0.4847(5) 0.3743(4) -0.2417(10) 0.0267(18) Uani 1 1 d . . .
C18 C 0.5475(5) 0.3680(5) -0.3130(10) 0.032(2) Uani 1 1 d . . .
H18A H 0.5891 0.3896 -0.2449 0.048 Uiso 1 1 calc R . .
H18B H 0.5608 0.3933 -0.4104 0.048 Uiso 1 1 calc R . .
H18C H 0.5321 0.317 -0.3288 0.048 Uiso 1 1 calc R . .
C19 C 0.4219(5) 0.3397(5) -0.3537(9) 0.0300(19) Uani 1 1 d . . .
H19A H 0.381 0.343 -0.3138 0.045 Uiso 1 1 calc R . .
H19B H 0.4076 0.2889 -0.3682 0.045 Uiso 1 1 calc R . .
H19C H 0.4368 0.3649 -0.451 0.045 Uiso 1 1 calc R . .
O1 O 0.4219(4) 0.1736(4) -0.3288(7) 0.0392(16) Uani 1 1 d . . .
O2 O 0.2505(4) 0.1912(4) -0.2754(7) 0.0408(16) Uani 1 1 d . . .
P1 P 0.36731(12) 0.31653(11) 0.0712(2) 0.0227(5) Uani 1 1 d . . .
P2 P 0.45741(12) 0.32396(11) -0.0540(2) 0.0226(5) Uani 1 1 d . . .
W1 W 0.357923(17) 0.198742(16) -0.03114(3) 0.02205(10) Uani 1 1 d . . .
C20 C 0.5078(5) 0.4553(5) -0.2242(10) 0.033(2) Uani 1 1 d . . .
H20A H 0.4679 0.4594 -0.1808 0.049 Uiso 1 1 calc R . .
H20B H 0.5204 0.4787 -0.3236 0.049 Uiso 1 1 calc R . .
H20C H 0.5498 0.4789 -0.157 0.049 Uiso 1 1 calc R . .



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

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 C5 1.432(14) . ?
C1 C2 1.434(12) . ?
C1 C6 1.526(12) . ?
C1 W1 2.316(8) . ?
C2 C3 1.471(11) . ?
C2 C7 1.505(12) . ?
C2 W1 2.340(8) . ?
C3 C4 1.454(13) . ?
C3 C8 1.489(11) . ?
C3 W1 2.424(8) . ?
C4 C5 1.430(13) . ?
C4 C9 1.515(14) . ?
C4 W1 2.459(9) . ?
C5 C10 1.489(12) . ?
C5 W1 2.372(8) . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 O1 1.160(10) . ?
C11 W1 1.978(9) . ?
C12 O2 1.152(10) . ?
C12 W1 1.954(8) . ?
C13 C14 1.516(13) . ?
C13 C15 1.525(13) . ?
C13 C16 1.547(12) . ?
C13 P2 1.920(9) . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 C19 1.531(12) . ?
C17 C18 1.552(12) . ?
C17 C20 1.556(12) . ?
C17 P2 1.905(9) . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
P1 P2 2.161(3) . ?
P1 P1 2.267(4) 4 ?
P1 W1 2.593(2) . ?
P2 W1 2.463(2) . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?

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
C5 C1 C2 108.9(8) . . ?
C5 C1 C6 126.3(9) . . ?
C2 C1 C6 124.5(9) . . ?
C5 C1 W1 74.4(5) . . ?
C2 C1 W1 73.0(5) . . ?
C6 C1 W1 124.2(6) . . ?
C1 C2 C3 107.6(8) . . ?
C1 C2 C7 128.7(8) . . ?
C3 C2 C7 123.2(7) . . ?
C1 C2 W1 71.2(5) . . ?
C3 C2 W1 75.2(4) . . ?
C7 C2 W1 125.4(6) . . ?
C4 C3 C2 106.5(7) . . ?
C4 C3 C8 125.7(8) . . ?
C2 C3 C8 127.2(8) . . ?
C4 C3 W1 74.0(5) . . ?
C2 C3 W1 68.9(4) . . ?
C8 C3 W1 129.2(5) . . ?
C5 C4 C3 108.7(8) . . ?
C5 C4 C9 125.5(8) . . ?
C3 C4 C9 124.6(8) . . ?
C5 C4 W1 69.5(5) . . ?
C3 C4 W1 71.4(5) . . ?
C9 C4 W1 134.7(7) . . ?
C4 C5 C1 108.2(8) . . ?
C4 C5 C10 124.7(9) . . ?
C1 C5 C10 126.6(9) . . ?
C4 C5 W1 76.1(5) . . ?
C1 C5 W1 70.1(5) . . ?
C10 C5 W1 126.1(6) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1 C11 W1 174.7(8) . . ?
O2 C12 W1 173.3(7) . . ?
C14 C13 C15 108.7(8) . . ?
C14 C13 C16 110.6(8) . . ?
C15 C13 C16 107.7(7) . . ?
C14 C13 P2 116.3(6) . . ?
C15 C13 P2 107.7(6) . . ?
C16 C13 P2 105.5(6) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C18 106.6(7) . . ?
C19 C17 C20 108.5(7) . . ?
C18 C17 C20 109.4(7) . . ?
C19 C17 P2 110.0(6) . . ?
C18 C17 P2 109.7(5) . . ?
C20 C17 P2 112.4(6) . . ?
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 . . ?
P2 P1 P1 107.84(13) . 4 ?
P2 P1 W1 61.62(8) . . ?
P1 P1 W1 116.85(11) 4 . ?
C17 P2 C13 110.0(4) . . ?
C17 P2 P1 119.8(3) . . ?
C13 P2 P1 110.6(3) . . ?
C17 P2 W1 122.8(3) . . ?
C13 P2 W1 119.3(3) . . ?
P1 P2 W1 67.85(8) . . ?
C12 W1 C11 79.4(3) . . ?
C12 W1 C1 92.6(3) . . ?
C11 W1 C1 92.6(3) . . ?
C12 W1 C2 90.8(3) . . ?
C11 W1 C2 127.4(3) . . ?
C1 W1 C2 35.9(3) . . ?
C12 W1 C5 124.7(3) . . ?
C11 W1 C5 84.5(3) . . ?
C1 W1 C5 35.5(3) . . ?
C2 W1 C5 59.3(3) . . ?
C12 W1 C3 121.9(3) . . ?
C11 W1 C3 143.0(3) . . ?
C1 W1 C3 59.2(3) . . ?
C2 W1 C3 35.9(3) . . ?
C5 W1 C3 58.5(3) . . ?
C12 W1 C4 148.1(3) . . ?
C11 W1 C4 111.4(3) . . ?
C1 W1 C4 58.0(3) . . ?
C2 W1 C4 58.4(3) . . ?
C5 W1 C4 34.4(3) . . ?
C3 W1 C4 34.6(3) . . ?
C12 W1 P2 100.2(2) . . ?
C11 W1 P2 82.7(3) . . ?
C1 W1 P2 165.2(3) . . ?
C2 W1 P2 149.6(2) . . ?
C5 W1 P2 129.8(3) . . ?
C3 W1 P2 118.0(2) . . ?
C4 W1 P2 110.7(2) . . ?
C12 W1 P1 87.1(2) . . ?
C11 W1 P1 127.9(3) . . ?
C1 W1 P1 138.4(2) . . ?
C2 W1 P1 102.5(2) . . ?
C5 W1 P1 140.6(2) . . ?
C3 W1 P1 85.94(19) . . ?
C4 W1 P1 106.4(2) . . ?
P2 W1 P1 50.53(7) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -0.6(9) . . . . ?
C6 C1 C2 C3 172.9(8) . . . . ?
W1 C1 C2 C3 -66.9(5) . . . . ?
C5 C1 C2 C7 -173.0(8) . . . . ?
C6 C1 C2 C7 0.5(14) . . . . ?
W1 C1 C2 C7 120.7(9) . . . . ?
C5 C1 C2 W1 66.3(6) . . . . ?
C6 C1 C2 W1 -120.2(8) . . . . ?
C1 C2 C3 C4 -0.8(9) . . . . ?
C7 C2 C3 C4 172.1(8) . . . . ?
W1 C2 C3 C4 -65.0(6) . . . . ?
C1 C2 C3 C8 -171.9(8) . . . . ?
C7 C2 C3 C8 1.0(13) . . . . ?
W1 C2 C3 C8 123.9(8) . . . . ?
C1 C2 C3 W1 64.2(5) . . . . ?
C7 C2 C3 W1 -122.9(8) . . . . ?
C2 C3 C4 C5 2.0(9) . . . . ?
C8 C3 C4 C5 173.2(7) . . . . ?
W1 C3 C4 C5 -59.7(6) . . . . ?
C2 C3 C4 C9 -166.4(8) . . . . ?
C8 C3 C4 C9 4.9(14) . . . . ?
W1 C3 C4 C9 132.0(9) . . . . ?
C2 C3 C4 W1 61.6(5) . . . . ?
C8 C3 C4 W1 -127.1(8) . . . . ?
C3 C4 C5 C1 -2.4(10) . . . . ?
C9 C4 C5 C1 165.8(9) . . . . ?
W1 C4 C5 C1 -63.2(6) . . . . ?
C3 C4 C5 C10 -174.6(8) . . . . ?
C9 C4 C5 C10 -6.4(14) . . . . ?
W1 C4 C5 C10 124.5(8) . . . . ?
C3 C4 C5 W1 60.9(6) . . . . ?
C9 C4 C5 W1 -131.0(9) . . . . ?
C2 C1 C5 C4 1.9(9) . . . . ?
C6 C1 C5 C4 -171.5(8) . . . . ?
W1 C1 C5 C4 67.2(6) . . . . ?
C2 C1 C5 C10 173.9(8) . . . . ?
C6 C1 C5 C10 0.5(14) . . . . ?
W1 C1 C5 C10 -120.8(8) . . . . ?
C2 C1 C5 W1 -65.3(6) . . . . ?
C6 C1 C5 W1 121.3(9) . . . . ?
C19 C17 P2 C13 170.5(6) . . . . ?
C18 C17 P2 C13 53.5(7) . . . . ?
C20 C17 P2 C13 -68.4(7) . . . . ?
C19 C17 P2 P1 -59.7(6) . . . . ?
C18 C17 P2 P1 -176.6(5) . . . . ?
C20 C17 P2 P1 61.4(7) . . . . ?
C19 C17 P2 W1 21.8(7) . . . . ?
C18 C17 P2 W1 -95.1(6) . . . . ?
C20 C17 P2 W1 142.9(5) . . . . ?
C14 C13 P2 C17 33.2(8) . . . . ?
C15 C13 P2 C17 155.5(6) . . . . ?
C16 C13 P2 C17 -89.8(6) . . . . ?
C14 C13 P2 P1 -101.4(7) . . . . ?
C15 C13 P2 P1 20.9(6) . . . . ?
C16 C13 P2 P1 135.6(5) . . . . ?
C14 C13 P2 W1 -176.8(6) . . . . ?
C15 C13 P2 W1 -54.6(6) . . . . ?
C16 C13 P2 W1 60.1(7) . . . . ?
P1 P1 P2 C17 4.8(3) 4 . . . ?
W1 P1 P2 C17 116.2(3) . . . . ?
P1 P1 P2 C13 134.3(3) 4 . . . ?
W1 P1 P2 C13 -114.3(3) . . . . ?
P1 P1 P2 W1 -111.43(9) 4 . . . ?
C5 C1 W1 C12 156.3(5) . . . . ?
C2 C1 W1 C12 -87.8(5) . . . . ?
C6 C1 W1 C12 32.8(9) . . . . ?
C5 C1 W1 C11 76.8(5) . . . . ?
C2 C1 W1 C11 -167.2(5) . . . . ?
C6 C1 W1 C11 -46.7(9) . . . . ?
C5 C1 W1 C2 -116.0(7) . . . . ?
C6 C1 W1 C2 120.5(11) . . . . ?
C2 C1 W1 C5 116.0(7) . . . . ?
C6 C1 W1 C5 -123.5(10) . . . . ?
C5 C1 W1 C3 -77.7(5) . . . . ?
C2 C1 W1 C3 38.2(5) . . . . ?
C6 C1 W1 C3 158.8(10) . . . . ?
C5 C1 W1 C4 -36.9(5) . . . . ?
C2 C1 W1 C4 79.0(5) . . . . ?
C6 C1 W1 C4 -160.4(10) . . . . ?
C5 C1 W1 P2 5.8(11) . . . . ?
C2 C1 W1 P2 121.8(8) . . . . ?
C6 C1 W1 P2 -117.7(10) . . . . ?
C5 C1 W1 P1 -115.2(5) . . . . ?
C2 C1 W1 P1 0.8(7) . . . . ?
C6 C1 W1 P1 121.3(7) . . . . ?
C1 C2 W1 C12 93.4(6) . . . . ?
C3 C2 W1 C12 -151.7(5) . . . . ?
C7 C2 W1 C12 -31.3(7) . . . . ?
C1 C2 W1 C11 16.1(7) . . . . ?
C3 C2 W1 C11 131.1(5) . . . . ?
C7 C2 W1 C11 -108.5(7) . . . . ?
C3 C2 W1 C1 114.9(7) . . . . ?
C7 C2 W1 C1 -124.6(9) . . . . ?
C1 C2 W1 C5 -37.4(5) . . . . ?
C3 C2 W1 C5 77.5(5) . . . . ?
C7 C2 W1 C5 -162.1(8) . . . . ?
C1 C2 W1 C3 -114.9(7) . . . . ?
C7 C2 W1 C3 120.4(9) . . . . ?
C1 C2 W1 C4 -77.8(6) . . . . ?
C3 C2 W1 C4 37.1(5) . . . . ?
C7 C2 W1 C4 157.6(8) . . . . ?
C1 C2 W1 P2 -154.7(5) . . . . ?
C3 C2 W1 P2 -39.8(7) . . . . ?
C7 C2 W1 P2 80.7(8) . . . . ?
C1 C2 W1 P1 -179.5(5) . . . . ?
C3 C2 W1 P1 -64.6(4) . . . . ?
C7 C2 W1 P1 55.9(7) . . . . ?
C4 C5 W1 C12 -144.8(5) . . . . ?
C1 C5 W1 C12 -29.2(6) . . . . ?
C10 C5 W1 C12 92.1(10) . . . . ?
C4 C5 W1 C11 142.1(6) . . . . ?
C1 C5 W1 C11 -102.3(5) . . . . ?
C10 C5 W1 C11 19.1(9) . . . . ?
C4 C5 W1 C1 -115.6(7) . . . . ?
C10 C5 W1 C1 121.4(11) . . . . ?
C4 C5 W1 C2 -77.8(5) . . . . ?
C1 C5 W1 C2 37.8(5) . . . . ?
C10 C5 W1 C2 159.2(10) . . . . ?
C4 C5 W1 C3 -35.6(5) . . . . ?
C1 C5 W1 C3 80.0(5) . . . . ?
C10 C5 W1 C3 -158.6(10) . . . . ?
C1 C5 W1 C4 115.6(7) . . . . ?
C10 C5 W1 C4 -123.0(12) . . . . ?
C4 C5 W1 P2 66.3(6) . . . . ?
C1 C5 W1 P2 -178.1(4) . . . . ?
C10 C5 W1 P2 -56.7(10) . . . . ?
C4 C5 W1 P1 -6.8(7) . . . . ?
C1 C5 W1 P1 108.8(5) . . . . ?
C10 C5 W1 P1 -129.8(8) . . . . ?
C4 C3 W1 C12 149.2(5) . . . . ?
C2 C3 W1 C12 33.9(6) . . . . ?
C8 C3 W1 C12 -87.5(8) . . . . ?
C4 C3 W1 C11 31.6(8) . . . . ?
C2 C3 W1 C11 -83.7(7) . . . . ?
C8 C3 W1 C11 154.9(7) . . . . ?
C4 C3 W1 C1 77.1(6) . . . . ?
C2 C3 W1 C1 -38.2(5) . . . . ?
C8 C3 W1 C1 -159.6(9) . . . . ?
C4 C3 W1 C2 115.3(7) . . . . ?
C8 C3 W1 C2 -121.4(10) . . . . ?
C4 C3 W1 C5 35.3(5) . . . . ?
C2 C3 W1 C5 -80.0(5) . . . . ?
C8 C3 W1 C5 158.6(9) . . . . ?
C2 C3 W1 C4 -115.3(7) . . . . ?
C8 C3 W1 C4 123.3(10) . . . . ?
C4 C3 W1 P2 -86.3(5) . . . . ?
C2 C3 W1 P2 158.5(4) . . . . ?
C8 C3 W1 P2 37.0(8) . . . . ?
C4 C3 W1 P1 -126.8(5) . . . . ?
C2 C3 W1 P1 117.9(4) . . . . ?
C8 C3 W1 P1 -3.5(7) . . . . ?
C5 C4 W1 C12 63.8(8) . . . . ?
C3 C4 W1 C12 -55.4(8) . . . . ?
C9 C4 W1 C12 -176.0(8) . . . . ?
C5 C4 W1 C11 -41.0(6) . . . . ?
C3 C4 W1 C11 -160.2(5) . . . . ?
C9 C4 W1 C11 79.2(9) . . . . ?
C5 C4 W1 C1 38.2(5) . . . . ?
C3 C4 W1 C1 -81.0(6) . . . . ?
C9 C4 W1 C1 158.4(10) . . . . ?
C5 C4 W1 C2 80.7(6) . . . . ?
C3 C4 W1 C2 -38.5(5) . . . . ?
C9 C4 W1 C2 -159.1(10) . . . . ?
C3 C4 W1 C5 -119.2(8) . . . . ?
C9 C4 W1 C5 120.2(11) . . . . ?
C5 C4 W1 C3 119.2(8) . . . . ?
C9 C4 W1 C3 -120.6(11) . . . . ?
C5 C4 W1 P2 -131.2(5) . . . . ?
C3 C4 W1 P2 109.7(5) . . . . ?
C9 C4 W1 P2 -11.0(10) . . . . ?
C5 C4 W1 P1 175.5(5) . . . . ?
C3 C4 W1 P1 56.3(5) . . . . ?
C9 C4 W1 P1 -64.3(9) . . . . ?
C17 P2 W1 C12 -34.6(4) . . . . ?
C13 P2 W1 C12 179.5(4) . . . . ?
P1 P2 W1 C12 77.5(2) . . . . ?
C17 P2 W1 C11 43.2(4) . . . . ?
C13 P2 W1 C11 -102.7(4) . . . . ?
P1 P2 W1 C11 155.3(3) . . . . ?
C17 P2 W1 C1 115.4(9) . . . . ?
C13 P2 W1 C1 -30.5(9) . . . . ?
P1 P2 W1 C1 -132.5(8) . . . . ?
C17 P2 W1 C2 -144.1(5) . . . . ?
C13 P2 W1 C2 70.0(5) . . . . ?
P1 P2 W1 C2 -32.0(4) . . . . ?
C17 P2 W1 C5 119.8(4) . . . . ?
C13 P2 W1 C5 -26.1(4) . . . . ?
P1 P2 W1 C5 -128.1(3) . . . . ?
C17 P2 W1 C3 -169.3(4) . . . . ?
C13 P2 W1 C3 44.8(4) . . . . ?
P1 P2 W1 C3 -57.2(2) . . . . ?
C17 P2 W1 C4 153.4(4) . . . . ?
C13 P2 W1 C4 7.5(4) . . . . ?
P1 P2 W1 C4 -94.5(2) . . . . ?
C17 P2 W1 P1 -112.1(3) . . . . ?
C13 P2 W1 P1 102.0(3) . . . . ?
P2 P1 W1 C12 -105.8(2) . . . . ?
P1 P1 W1 C12 -9.1(2) 4 . . . ?
P2 P1 W1 C11 -31.7(3) . . . . ?
P1 P1 W1 C11 65.0(3) 4 . . . ?
P2 P1 W1 C1 163.6(4) . . . . ?
P1 P1 W1 C1 -99.7(4) 4 . . . ?
P2 P1 W1 C2 164.0(2) . . . . ?
P1 P1 W1 C2 -99.3(2) 4 . . . ?
P2 P1 W1 C5 107.6(4) . . . . ?
P1 P1 W1 C5 -155.7(4) 4 . . . ?
P2 P1 W1 C3 132.0(2) . . . . ?
P1 P1 W1 C3 -131.3(2) 4 . . . ?
P2 P1 W1 C4 103.6(2) . . . . ?
P1 P1 W1 C4 -159.7(2) 4 . . . ?
P1 P1 W1 P2 96.70(12) 4 . . . ?

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
1 0.000 0.000 -0.025 271.2 25.6
2 0.412 0.412 0.000 9.1 1.5
3 0.588 0.000 0.333 8.7 2.3
4 0.000 0.588 0.666 8.7 0.9
_platon_squeeze_details          
;
The solvent (O.5 molecule pro unit cell) contribution was modelled
by the SQUEEZE procedure of PLATON
;

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# 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_mz8
_database_code_depnum_ccdc_archive 'CCDC 1440635'
_audit_update_record             
;
2015-12-04 deposited with the CCDC.
2016-01-19 downloaded from the CCDC.
;

#------------------ AUDIT DETAILS -------------------------------------------#

_audit_creation_date             2015-11-16
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C13 H15 Cl Mo O3'
_chemical_formula_sum            'C13 H15 Cl Mo O3'
_chemical_formula_weight         350.64
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   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                   6.8023(18)
_cell_length_b                   8.1638(18)
_cell_length_c                   14.697(3)
_cell_angle_alpha                102.766(17)
_cell_angle_beta                 94.080(19)
_cell_angle_gamma                113.988(19)
_cell_volume                     715.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1273
_cell_measurement_theta_min      3.28
_cell_measurement_theta_max      24.61

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

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             352
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
9 -13 14 0.076
-9 12 -16 0.067
-1 -7 -12 0.084
1 20 26 0.083
6 1 -12 0.07
-9 -1 18 0.035
-15 -20 16 0.049
9 14 -7 0.073
5 -2 15 0.083
-2 5 -1 0.076
10 -29 -1 0.076

_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.1
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.8525
_exptl_absorpt_correction_T_max  0.9338

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

_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_number            5898
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_full        26
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_reflns_number_total             2787
_reflns_number_gt                2272
_reflns_threshold_expression     >2σ(I)

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

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

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

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_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 > 2σ(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)+(0.0699P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2787
_refine_ls_number_parameters     168
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1087
_refine_ls_wR_factor_gt          0.1037
_refine_ls_goodness_of_fit_ref   1
_refine_ls_restrained_S_all      1
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.924
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.097

#----------------------------------------------------------------------------#
#                   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
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'
Cl Cl 0.1484 0.1585 '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'
H H 0 0 '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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo -0.43413(6) 0.06058(5) 0.76072(2) 0.03833(15) Uani 1 1 d . . .
O1 O -0.8781(7) -0.2457(6) 0.6425(3) 0.0703(11) Uani 1 1 d . . .
O2 O -0.6476(7) -0.1383(6) 0.9101(3) 0.0735(11) Uani 1 1 d . . .
O3 O -0.4097(7) 0.3921(6) 0.9185(3) 0.0709(11) Uani 1 1 d . . .
Cl1 Cl -0.5338(2) 0.24240(19) 0.66360(10) 0.0637(3) Uani 1 1 d . . .
C1 C -0.2605(7) -0.1012(6) 0.6708(3) 0.0416(9) Uani 1 1 d . . .
C2 C -0.2141(7) -0.0921(6) 0.7689(3) 0.0418(9) Uani 1 1 d . . .
C3 C -0.0919(6) 0.1001(6) 0.8215(3) 0.0399(9) Uani 1 1 d . . .
C4 C -0.0639(6) 0.2084(6) 0.7552(3) 0.0407(9) Uani 1 1 d . . .
C5 C -0.1653(6) 0.0839(6) 0.6626(3) 0.0399(9) Uani 1 1 d . . .
C6 C -0.3734(8) -0.2770(7) 0.5907(3) 0.0539(11) Uani 1 1 d . . .
H6A H -0.4437 -0.252 0.5383 0.081 Uiso 1 1 calc R . .
H6B H -0.4844 -0.3733 0.613 0.081 Uiso 1 1 calc R . .
H6C H -0.2657 -0.3204 0.5688 0.081 Uiso 1 1 calc R . .
C7 C -0.2565(8) -0.2549(7) 0.8086(4) 0.0531(11) Uani 1 1 d . . .
H7A H -0.1221 -0.2711 0.8177 0.08 Uiso 1 1 calc R . .
H7B H -0.3714 -0.3679 0.7645 0.08 Uiso 1 1 calc R . .
H7C H -0.3037 -0.2321 0.8697 0.08 Uiso 1 1 calc R . .
C8 C 0.0094(8) 0.1693(7) 0.9247(3) 0.0514(11) Uani 1 1 d . . .
H8A H 0.1494 0.1616 0.9324 0.077 Uiso 1 1 calc R . .
H8B H -0.089 0.0923 0.9599 0.077 Uiso 1 1 calc R . .
H8C H 0.034 0.2992 0.9493 0.077 Uiso 1 1 calc R . .
C9 C 0.0693(8) 0.4149(6) 0.7758(4) 0.0538(12) Uani 1 1 d . . .
H9A H 0.087 0.4736 0.8435 0.081 Uiso 1 1 calc R . .
H9B H -0.0056 0.4656 0.7386 0.081 Uiso 1 1 calc R . .
H9C H 0.2134 0.4404 0.7586 0.081 Uiso 1 1 calc R . .
C10 C -0.1539(8) 0.1394(8) 0.5716(3) 0.0544(12) Uani 1 1 d . . .
H10A H -0.0073 0.17 0.5564 0.082 Uiso 1 1 calc R . .
H10B H -0.1843 0.2486 0.5788 0.082 Uiso 1 1 calc R . .
H10C H -0.2625 0.0359 0.5203 0.082 Uiso 1 1 calc R . .
C11 C -0.7340(8) -0.1411(8) 0.6834(4) 0.0538(12) Uani 1 1 d . . .
C12 C -0.5723(9) -0.0682(7) 0.8583(4) 0.0565(12) Uani 1 1 d . . .
C13 C -0.4234(8) 0.2816(9) 0.8659(4) 0.0562(13) Uani 1 1 d . . .



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

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 C12 2.025(6) . ?
Mo1 C11 2.068(6) . ?
Mo1 C13 2.073(7) . ?
Mo1 C3 2.299(4) . ?
Mo1 C2 2.316(4) . ?
Mo1 C4 2.325(4) . ?
Mo1 C1 2.368(4) . ?
Mo1 C5 2.382(4) . ?
Mo1 Cl1 2.5134(15) . ?
O1 C11 1.030(6) . ?
O2 C12 1.086(6) . ?
O3 C13 1.016(7) . ?
C1 C5 1.419(6) . ?
C1 C2 1.433(6) . ?
C1 C6 1.504(6) . ?
C2 C3 1.436(6) . ?
C2 C7 1.499(6) . ?
C3 C4 1.427(6) . ?
C3 C8 1.501(6) . ?
C4 C5 1.430(6) . ?
C4 C9 1.499(6) . ?
C5 C10 1.501(6) . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?

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
C12 Mo1 C11 77.47(19) . . ?
C12 Mo1 C13 78.2(2) . . ?
C11 Mo1 C13 119.1(2) . . ?
C12 Mo1 C3 92.47(18) . . ?
C11 Mo1 C3 141.96(19) . . ?
C13 Mo1 C3 93.77(19) . . ?
C12 Mo1 C2 83.67(19) . . ?
C11 Mo1 C2 105.74(19) . . ?
C13 Mo1 C2 125.72(19) . . ?
C3 Mo1 C2 36.25(15) . . ?
C12 Mo1 C4 127.68(18) . . ?
C11 Mo1 C4 143.81(18) . . ?
C13 Mo1 C4 93.62(18) . . ?
C3 Mo1 C4 35.95(15) . . ?
C2 Mo1 C4 59.54(15) . . ?
C12 Mo1 C1 110.96(19) . . ?
C11 Mo1 C1 89.37(19) . . ?
C13 Mo1 C1 151.52(18) . . ?
C3 Mo1 C1 59.82(15) . . ?
C2 Mo1 C1 35.60(15) . . ?
C4 Mo1 C1 59.03(15) . . ?
C12 Mo1 C5 142.20(19) . . ?
C11 Mo1 C5 108.49(18) . . ?
C13 Mo1 C5 124.33(18) . . ?
C3 Mo1 C5 59.26(14) . . ?
C2 Mo1 C5 58.61(15) . . ?
C4 Mo1 C5 35.36(15) . . ?
C1 Mo1 C5 34.76(15) . . ?
C12 Mo1 Cl1 133.78(16) . . ?
C11 Mo1 Cl1 79.71(14) . . ?
C13 Mo1 Cl1 78.71(14) . . ?
C3 Mo1 Cl1 128.55(11) . . ?
C2 Mo1 Cl1 141.52(11) . . ?
C4 Mo1 Cl1 93.22(11) . . ?
C1 Mo1 Cl1 108.39(11) . . ?
C5 Mo1 Cl1 83.30(11) . . ?
C5 C1 C2 107.5(4) . . ?
C5 C1 C6 126.6(4) . . ?
C2 C1 C6 125.7(4) . . ?
C5 C1 Mo1 73.2(3) . . ?
C2 C1 Mo1 70.2(2) . . ?
C6 C1 Mo1 125.8(3) . . ?
C1 C2 C3 108.5(4) . . ?
C1 C2 C7 126.0(4) . . ?
C3 C2 C7 125.0(4) . . ?
C1 C2 Mo1 74.2(2) . . ?
C3 C2 Mo1 71.3(2) . . ?
C7 C2 Mo1 127.1(3) . . ?
C4 C3 C2 107.2(4) . . ?
C4 C3 C8 126.9(4) . . ?
C2 C3 C8 125.5(4) . . ?
C4 C3 Mo1 73.0(2) . . ?
C2 C3 Mo1 72.5(2) . . ?
C8 C3 Mo1 125.4(3) . . ?
C3 C4 C5 108.3(4) . . ?
C3 C4 C9 126.6(4) . . ?
C5 C4 C9 124.9(4) . . ?
C3 C4 Mo1 71.1(2) . . ?
C5 C4 Mo1 74.5(2) . . ?
C9 C4 Mo1 125.4(3) . . ?
C1 C5 C4 108.5(4) . . ?
C1 C5 C10 125.9(4) . . ?
C4 C5 C10 125.3(4) . . ?
C1 C5 Mo1 72.1(2) . . ?
C4 C5 Mo1 70.2(2) . . ?
C10 C5 Mo1 127.9(3) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1 C11 Mo1 176.3(6) . . ?
O2 C12 Mo1 179.5(5) . . ?
O3 C13 Mo1 177.0(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 Mo1 C1 C5 -158.8(3) . . . . ?
C11 Mo1 C1 C5 124.9(3) . . . . ?
C13 Mo1 C1 C5 -54.4(4) . . . . ?
C3 Mo1 C1 C5 -78.5(3) . . . . ?
C2 Mo1 C1 C5 -116.3(3) . . . . ?
C4 Mo1 C1 C5 -36.5(2) . . . . ?
Cl1 Mo1 C1 C5 46.0(2) . . . . ?
C12 Mo1 C1 C2 -42.5(3) . . . . ?
C11 Mo1 C1 C2 -118.8(3) . . . . ?
C13 Mo1 C1 C2 61.9(4) . . . . ?
C3 Mo1 C1 C2 37.8(2) . . . . ?
C4 Mo1 C1 C2 79.8(3) . . . . ?
C5 Mo1 C1 C2 116.3(3) . . . . ?
Cl1 Mo1 C1 C2 162.3(2) . . . . ?
C12 Mo1 C1 C6 77.8(4) . . . . ?
C11 Mo1 C1 C6 1.5(4) . . . . ?
C13 Mo1 C1 C6 -177.8(4) . . . . ?
C3 Mo1 C1 C6 158.1(4) . . . . ?
C2 Mo1 C1 C6 120.3(5) . . . . ?
C4 Mo1 C1 C6 -159.9(4) . . . . ?
C5 Mo1 C1 C6 -123.4(5) . . . . ?
Cl1 Mo1 C1 C6 -77.4(4) . . . . ?
C5 C1 C2 C3 0.7(5) . . . . ?
C6 C1 C2 C3 176.1(4) . . . . ?
Mo1 C1 C2 C3 -63.4(3) . . . . ?
C5 C1 C2 C7 -171.2(4) . . . . ?
C6 C1 C2 C7 4.2(7) . . . . ?
Mo1 C1 C2 C7 124.7(5) . . . . ?
C5 C1 C2 Mo1 64.1(3) . . . . ?
C6 C1 C2 Mo1 -120.5(4) . . . . ?
C12 Mo1 C2 C1 140.6(3) . . . . ?
C11 Mo1 C2 C1 65.6(3) . . . . ?
C13 Mo1 C2 C1 -148.8(3) . . . . ?
C3 Mo1 C2 C1 -116.4(3) . . . . ?
C4 Mo1 C2 C1 -78.2(3) . . . . ?
C5 Mo1 C2 C1 -36.8(2) . . . . ?
Cl1 Mo1 C2 C1 -27.6(3) . . . . ?
C12 Mo1 C2 C3 -103.0(3) . . . . ?
C11 Mo1 C2 C3 -178.0(3) . . . . ?
C13 Mo1 C2 C3 -32.4(3) . . . . ?
C4 Mo1 C2 C3 38.2(2) . . . . ?
C1 Mo1 C2 C3 116.4(3) . . . . ?
C5 Mo1 C2 C3 79.6(3) . . . . ?
Cl1 Mo1 C2 C3 88.7(3) . . . . ?
C12 Mo1 C2 C7 17.2(4) . . . . ?
C11 Mo1 C2 C7 -57.9(4) . . . . ?
C13 Mo1 C2 C7 87.8(4) . . . . ?
C3 Mo1 C2 C7 120.2(5) . . . . ?
C4 Mo1 C2 C7 158.3(4) . . . . ?
C1 Mo1 C2 C7 -123.5(5) . . . . ?
C5 Mo1 C2 C7 -160.2(4) . . . . ?
Cl1 Mo1 C2 C7 -151.1(3) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C7 C2 C3 C4 172.1(4) . . . . ?
Mo1 C2 C3 C4 -65.3(3) . . . . ?
C1 C2 C3 C8 -173.2(4) . . . . ?
C7 C2 C3 C8 -1.2(7) . . . . ?
Mo1 C2 C3 C8 121.5(5) . . . . ?
C1 C2 C3 Mo1 65.3(3) . . . . ?
C7 C2 C3 Mo1 -122.7(5) . . . . ?
C12 Mo1 C3 C4 -169.3(3) . . . . ?
C11 Mo1 C3 C4 117.9(3) . . . . ?
C13 Mo1 C3 C4 -91.0(3) . . . . ?
C2 Mo1 C3 C4 114.9(4) . . . . ?
C1 Mo1 C3 C4 77.8(3) . . . . ?
C5 Mo1 C3 C4 37.2(3) . . . . ?
Cl1 Mo1 C3 C4 -12.4(3) . . . . ?
C12 Mo1 C3 C2 75.8(3) . . . . ?
C11 Mo1 C3 C2 3.1(4) . . . . ?
C13 Mo1 C3 C2 154.1(3) . . . . ?
C4 Mo1 C3 C2 -114.9(4) . . . . ?
C1 Mo1 C3 C2 -37.1(2) . . . . ?
C5 Mo1 C3 C2 -77.7(3) . . . . ?
Cl1 Mo1 C3 C2 -127.3(2) . . . . ?
C12 Mo1 C3 C8 -45.8(4) . . . . ?
C11 Mo1 C3 C8 -118.5(4) . . . . ?
C13 Mo1 C3 C8 32.6(4) . . . . ?
C2 Mo1 C3 C8 -121.6(5) . . . . ?
C4 Mo1 C3 C8 123.6(5) . . . . ?
C1 Mo1 C3 C8 -158.7(4) . . . . ?
C5 Mo1 C3 C8 160.8(4) . . . . ?
Cl1 Mo1 C3 C8 111.2(4) . . . . ?
C2 C3 C4 C5 -0.8(5) . . . . ?
C8 C3 C4 C5 172.4(4) . . . . ?
Mo1 C3 C4 C5 -65.7(3) . . . . ?
C2 C3 C4 C9 -174.5(4) . . . . ?
C8 C3 C4 C9 -1.3(7) . . . . ?
Mo1 C3 C4 C9 120.6(5) . . . . ?
C2 C3 C4 Mo1 64.9(3) . . . . ?
C8 C3 C4 Mo1 -121.9(5) . . . . ?
C12 Mo1 C4 C3 13.5(4) . . . . ?
C11 Mo1 C4 C3 -112.8(3) . . . . ?
C13 Mo1 C4 C3 91.4(3) . . . . ?
C2 Mo1 C4 C3 -38.5(3) . . . . ?
C1 Mo1 C4 C3 -80.1(3) . . . . ?
C5 Mo1 C4 C3 -116.0(4) . . . . ?
Cl1 Mo1 C4 C3 170.3(2) . . . . ?
C12 Mo1 C4 C5 129.5(3) . . . . ?
C11 Mo1 C4 C5 3.3(4) . . . . ?
C13 Mo1 C4 C5 -152.5(3) . . . . ?
C3 Mo1 C4 C5 116.0(4) . . . . ?
C2 Mo1 C4 C5 77.6(3) . . . . ?
C1 Mo1 C4 C5 35.9(2) . . . . ?
Cl1 Mo1 C4 C5 -73.7(2) . . . . ?
C12 Mo1 C4 C9 -108.4(4) . . . . ?
C11 Mo1 C4 C9 125.3(4) . . . . ?
C13 Mo1 C4 C9 -30.5(4) . . . . ?
C3 Mo1 C4 C9 -121.9(5) . . . . ?
C2 Mo1 C4 C9 -160.4(4) . . . . ?
C1 Mo1 C4 C9 157.9(4) . . . . ?
C5 Mo1 C4 C9 122.0(5) . . . . ?
Cl1 Mo1 C4 C9 48.4(4) . . . . ?
C2 C1 C5 C4 -1.2(5) . . . . ?
C6 C1 C5 C4 -176.5(4) . . . . ?
Mo1 C1 C5 C4 61.0(3) . . . . ?
C2 C1 C5 C10 173.5(4) . . . . ?
C6 C1 C5 C10 -1.8(7) . . . . ?
Mo1 C1 C5 C10 -124.3(4) . . . . ?
C2 C1 C5 Mo1 -62.2(3) . . . . ?
C6 C1 C5 Mo1 122.5(5) . . . . ?
C3 C4 C5 C1 1.2(5) . . . . ?
C9 C4 C5 C1 175.1(4) . . . . ?
Mo1 C4 C5 C1 -62.3(3) . . . . ?
C3 C4 C5 C10 -173.5(4) . . . . ?
C9 C4 C5 C10 0.3(7) . . . . ?
Mo1 C4 C5 C10 123.0(4) . . . . ?
C3 C4 C5 Mo1 63.5(3) . . . . ?
C9 C4 C5 Mo1 -122.7(5) . . . . ?
C12 Mo1 C5 C1 33.5(4) . . . . ?
C11 Mo1 C5 C1 -59.8(3) . . . . ?
C13 Mo1 C5 C1 152.0(3) . . . . ?
C3 Mo1 C5 C1 80.3(3) . . . . ?
C2 Mo1 C5 C1 37.7(2) . . . . ?
C4 Mo1 C5 C1 118.1(4) . . . . ?
Cl1 Mo1 C5 C1 -136.6(2) . . . . ?
C12 Mo1 C5 C4 -84.6(4) . . . . ?
C11 Mo1 C5 C4 -178.0(3) . . . . ?
C13 Mo1 C5 C4 33.9(3) . . . . ?
C3 Mo1 C5 C4 -37.9(3) . . . . ?
C2 Mo1 C5 C4 -80.4(3) . . . . ?
C1 Mo1 C5 C4 -118.1(4) . . . . ?
Cl1 Mo1 C5 C4 105.3(2) . . . . ?
C12 Mo1 C5 C10 155.5(4) . . . . ?
C11 Mo1 C5 C10 62.1(4) . . . . ?
C13 Mo1 C5 C10 -86.0(4) . . . . ?
C3 Mo1 C5 C10 -157.8(5) . . . . ?
C2 Mo1 C5 C10 159.7(5) . . . . ?
C4 Mo1 C5 C10 -119.9(5) . . . . ?
C1 Mo1 C5 C10 122.0(5) . . . . ?
Cl1 Mo1 C5 C10 -14.6(4) . . . . ?


# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF_chemical_properties_physical    
