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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound5a
_database_code_depnum_ccdc_archive 'CCDC 1058111'
_audit_update_record             
;
2015-04-06 deposited with the CCDC.
2015-05-18 downloaded from the CCDC.
;

_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H34 Co Mo O5 P'
_chemical_formula_sum            'C28 H34 Co Mo O5 P'
_chemical_formula_weight         636.39
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                   10.8541(8)
_cell_length_b                   23.4020(15)
_cell_length_c                   14.4578(8)
_cell_angle_alpha                90
_cell_angle_beta                 129.149(4)
_cell_angle_gamma                90
_cell_volume                     2848.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1117
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      20.81
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1304.0
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER Sadabs'
_exptl_absorpt_correction_T_min  0.7848
_exptl_absorpt_correction_T_max  0.9529

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

_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromador  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega/phi scans'
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.1326
_diffrn_reflns_av_unetI/netI     0.1569
_diffrn_reflns_number            28008
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         26.6
_diffrn_reflns_theta_full        26.6
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_reflns_number_total             5883
_reflns_number_gt                3390
_reflns_threshold_expression     >2σ(I)

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

_computing_data_collection       'BRUKER APEX'
_computing_cell_refinement       'BRUKER APEX'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   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)+(0.0584P)²+12.6668P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5883
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1548
_refine_ls_R_factor_gt           0.0741
_refine_ls_wR_factor_ref         0.1752
_refine_ls_wR_factor_gt          0.1415
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.565
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.18

#----------------------------------------------------------------------------#
#                   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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
S S 0.1246 0.1234 '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 0.82462(8) 0.83473(3) 0.31320(6) 0.0159(2) Uani 1 1 d . . .
Co2 Co 0.83875(14) 0.95078(5) 0.23682(10) 0.0197(3) Uani 1 1 d . . .
P1 P 0.8006(2) 0.87167(9) 0.15762(17) 0.0125(4) Uani 1 1 d . . .
O1 O 1.1905(7) 0.8539(3) 0.5046(5) 0.0387(18) Uani 1 1 d . . .
O2 O 0.9286(7) 0.7242(3) 0.2597(5) 0.0275(14) Uani 1 1 d . . .
O3 O 0.5573(8) 0.9918(3) 0.2053(6) 0.0384(17) Uani 1 1 d . . .
O4 O 0.8264(7) 1.0153(3) 0.0597(5) 0.0317(15) Uani 1 1 d . . .
O5 O 1.1212(8) 0.9923(3) 0.4715(6) 0.0384(17) Uani 1 1 d . . .
C1 C 1.0550(10) 0.8475(4) 0.4324(7) 0.023(2) Uani 1 1 d . . .
C2 C 0.8898(10) 0.7663(4) 0.2793(7) 0.024(2) Uani 1 1 d . . .
C3 C 0.6693(12) 0.9764(4) 0.2230(8) 0.027(2) Uani 1 1 d . . .
C4 C 0.8330(10) 0.9910(4) 0.1303(8) 0.0218(19) Uani 1 1 d . . .
C5 C 1.0097(11) 0.9755(4) 0.3782(8) 0.030(2) Uani 1 1 d . . .
C6 C 0.6049(10) 0.7916(4) 0.2760(8) 0.024(2) Uani 1 1 d . . .
H6 H 0.5443 0.7659 0.2132 0.029 Uiso 1 1 calc R . .
C7 C 0.5806(10) 0.8516(4) 0.2702(7) 0.0206(19) Uani 1 1 d . . .
H7 H 0.5013 0.8722 0.2026 0.025 Uiso 1 1 calc R . .
C8 C 0.6979(10) 0.8747(4) 0.3849(7) 0.024(2) Uani 1 1 d . . .
H8 H 0.7098 0.913 0.4062 0.029 Uiso 1 1 calc R . .
C9 C 0.7934(11) 0.8291(4) 0.4611(8) 0.031(2) Uani 1 1 d . . .
H9 H 0.8789 0.8323 0.542 0.037 Uiso 1 1 calc R . .
C10 C 0.7391(11) 0.7782(4) 0.3956(8) 0.032(2) Uani 1 1 d . . .
H10 H 0.7827 0.7421 0.4249 0.038 Uiso 1 1 calc R . .
C11 C 0.7585(8) 0.8608(3) 0.0152(6) 0.0098(15) Uani 1 1 d . . .
C12 C 0.8860(9) 0.8691(3) 0.0085(6) 0.0111(16) Uani 1 1 d . . .
C13 C 0.8403(9) 0.8834(3) -0.1026(6) 0.0158(18) Uani 1 1 d . . .
H13 H 0.92 0.8919 -0.1072 0.019 Uiso 1 1 calc R . .
C14 C 0.6861(10) 0.8860(3) -0.2057(7) 0.0149(17) Uani 1 1 d . . .
C15 C 0.5694(9) 0.8700(3) -0.1983(6) 0.0116(16) Uani 1 1 d . . .
H15 H 0.4654 0.8673 -0.2689 0.014 Uiso 1 1 calc R . .
C16 C 0.5984(8) 0.8579(3) -0.0922(6) 0.0106(16) Uani 1 1 d . . .
C17 C 1.0657(8) 0.8621(3) 0.1107(6) 0.0127(16) Uani 1 1 d . . .
C18 C 1.1393(9) 0.8297(4) 0.0622(7) 0.032(2) Uani 1 1 d . . .
H18A H 1.0787 0.7958 0.0214 0.048 Uiso 1 1 calc R . .
H18B H 1.247 0.8195 0.1275 0.048 Uiso 1 1 calc R . .
H18C H 1.1377 0.854 0.0079 0.048 Uiso 1 1 calc R . .
C19 C 1.1469(11) 0.9200(4) 0.1574(9) 0.041(3) Uani 1 1 d . . .
H19A H 1.125 0.9423 0.0927 0.062 Uiso 1 1 calc R . .
H19B H 1.2595 0.9147 0.2167 0.062 Uiso 1 1 calc R . .
H19C H 1.1073 0.9397 0.1921 0.062 Uiso 1 1 calc R . .
C20 C 1.1095(10) 0.8262(4) 0.2164(7) 0.032(2) Uani 1 1 d . . .
H20A H 1.0753 0.8455 0.2552 0.048 Uiso 1 1 calc R . .
H20B H 1.2226 0.8209 0.2719 0.048 Uiso 1 1 calc R . .
H20C H 1.0582 0.7896 0.1882 0.048 Uiso 1 1 calc R . .
C21 C 0.6387(9) 0.9044(3) -0.3273(6) 0.0136(17) Uani 1 1 d . . .
C22 C 0.5637(10) 0.8536(3) -0.4121(7) 0.0196(19) Uani 1 1 d . . .
H22A H 0.5289 0.8651 -0.489 0.029 Uiso 1 1 calc R . .
H22B H 0.4743 0.8402 -0.4194 0.029 Uiso 1 1 calc R . .
H22C H 0.6405 0.8235 -0.3813 0.029 Uiso 1 1 calc R . .
C23 C 0.5159(11) 0.9530(4) -0.3794(7) 0.027(2) Uani 1 1 d . . .
H23A H 0.5636 0.9857 -0.3279 0.04 Uiso 1 1 calc R . .
H23B H 0.4265 0.9406 -0.3858 0.04 Uiso 1 1 calc R . .
H23C H 0.481 0.9631 -0.457 0.04 Uiso 1 1 calc R . .
C24 C 0.7808(10) 0.9244(4) -0.3159(7) 0.025(2) Uani 1 1 d . . .
H24A H 0.8544 0.8934 -0.2881 0.038 Uiso 1 1 calc R . .
H24B H 0.8319 0.9555 -0.26 0.038 Uiso 1 1 calc R . .
H24C H 0.7458 0.937 -0.3923 0.038 Uiso 1 1 calc R . .
C25 C 0.4569(9) 0.8398(3) -0.0974(6) 0.0137(16) Uani 1 1 d . . .
C26 C 0.3044(8) 0.8308(4) -0.2267(6) 0.0204(18) Uani 1 1 d . . .
H26A H 0.222 0.8162 -0.2264 0.031 Uiso 1 1 calc R . .
H26B H 0.3249 0.8041 -0.2659 0.031 Uiso 1 1 calc R . .
H26C H 0.2713 0.8666 -0.2684 0.031 Uiso 1 1 calc R . .
C27 C 0.4933(9) 0.7812(3) -0.0353(7) 0.0183(18) Uani 1 1 d . . .
H27A H 0.5842 0.7847 0.0475 0.027 Uiso 1 1 calc R . .
H27B H 0.515 0.7536 -0.0725 0.027 Uiso 1 1 calc R . .
H27C H 0.4033 0.769 -0.0423 0.027 Uiso 1 1 calc R . .
C28 C 0.4180(9) 0.8849(3) -0.0432(7) 0.0166(18) Uani 1 1 d . . .
H28A H 0.5037 0.8874 0.041 0.025 Uiso 1 1 calc R . .
H28B H 0.3221 0.8744 -0.057 0.025 Uiso 1 1 calc R . .
H28C H 0.4038 0.9212 -0.0796 0.025 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
Mo1 C2 1.936(10) . ?
Mo1 C1 1.967(9) . ?
Mo1 P1 2.2657(19) . ?
Mo1 C6 2.319(8) . ?
Mo1 C10 2.331(8) . ?
Mo1 C7 2.341(8) . ?
Mo1 C9 2.370(7) . ?
Mo1 C8 2.375(7) . ?
Mo1 Co2 2.9719(13) . ?
Co2 C4 1.773(9) . ?
Co2 C5 1.780(9) . ?
Co2 C3 1.822(9) . ?
Co2 P1 2.076(2) . ?
P1 C11 1.824(7) . ?
O1 C1 1.156(10) . ?
O2 C2 1.172(10) . ?
O3 C3 1.132(10) . ?
O4 C4 1.130(9) . ?
O5 C5 1.173(10) . ?
C6 C7 1.421(11) . ?
C6 C10 1.426(12) . ?
C6 H6 0.93 . ?
C7 C8 1.413(11) . ?
C7 H7 0.93 . ?
C8 C9 1.408(12) . ?
C8 H8 0.93 . ?
C9 C10 1.399(12) . ?
C9 H9 0.93 . ?
C10 H10 0.93 . ?
C11 C16 1.424(10) . ?
C11 C12 1.460(9) . ?
C12 C13 1.389(9) . ?
C12 C17 1.541(10) . ?
C13 C14 1.370(10) . ?
C13 H13 0.93 . ?
C14 C15 1.388(10) . ?
C14 C21 1.549(9) . ?
C15 C16 1.388(9) . ?
C15 H15 0.93 . ?
C16 C25 1.548(10) . ?
C17 C19 1.524(11) . ?
C17 C20 1.532(10) . ?
C17 C18 1.552(10) . ?
C18 H18A 0.96 . ?
C18 H18B 0.96 . ?
C18 H18C 0.96 . ?
C19 H19A 0.96 . ?
C19 H19B 0.96 . ?
C19 H19C 0.96 . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C21 C24 1.518(10) . ?
C21 C22 1.523(10) . ?
C21 C23 1.540(11) . ?
C22 H22A 0.96 . ?
C22 H22B 0.96 . ?
C22 H22C 0.96 . ?
C23 H23A 0.96 . ?
C23 H23B 0.96 . ?
C23 H23C 0.96 . ?
C24 H24A 0.96 . ?
C24 H24B 0.96 . ?
C24 H24C 0.96 . ?
C25 C28 1.524(10) . ?
C25 C26 1.540(10) . ?
C25 C27 1.547(10) . ?
C26 H26A 0.96 . ?
C26 H26B 0.96 . ?
C26 H26C 0.96 . ?
C27 H27A 0.96 . ?
C27 H27B 0.96 . ?
C27 H27C 0.96 . ?
C28 H28A 0.96 . ?
C28 H28B 0.96 . ?
C28 H28C 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
C2 Mo1 C1 83.2(3) . . ?
C2 Mo1 P1 84.0(2) . . ?
C1 Mo1 P1 95.6(2) . . ?
C2 Mo1 C6 93.9(3) . . ?
C1 Mo1 C6 145.3(3) . . ?
P1 Mo1 C6 118.6(2) . . ?
C2 Mo1 C10 89.3(3) . . ?
C1 Mo1 C10 109.5(3) . . ?
P1 Mo1 C10 153.0(3) . . ?
C6 Mo1 C10 35.7(3) . . ?
C2 Mo1 C7 127.3(3) . . ?
C1 Mo1 C7 143.7(3) . . ?
P1 Mo1 C7 105.7(2) . . ?
C6 Mo1 C7 35.5(3) . . ?
C10 Mo1 C7 58.8(3) . . ?
C2 Mo1 C9 117.8(3) . . ?
C1 Mo1 C9 92.6(3) . . ?
P1 Mo1 C9 157.6(3) . . ?
C6 Mo1 C9 58.2(3) . . ?
C10 Mo1 C9 34.6(3) . . ?
C7 Mo1 C9 57.8(3) . . ?
C2 Mo1 C8 147.3(3) . . ?
C1 Mo1 C8 108.9(3) . . ?
P1 Mo1 C8 123.2(2) . . ?
C6 Mo1 C8 58.5(3) . . ?
C10 Mo1 C8 58.2(3) . . ?
C7 Mo1 C8 34.9(3) . . ?
C9 Mo1 C8 34.5(3) . . ?
C2 Mo1 Co2 123.3(2) . . ?
C1 Mo1 Co2 81.5(2) . . ?
P1 Mo1 Co2 44.20(6) . . ?
C6 Mo1 Co2 126.7(2) . . ?
C10 Mo1 Co2 147.1(2) . . ?
C7 Mo1 Co2 93.6(2) . . ?
C9 Mo1 Co2 117.2(3) . . ?
C8 Mo1 Co2 89.0(2) . . ?
C4 Co2 C5 105.3(4) . . ?
C4 Co2 C3 104.5(4) . . ?
C5 Co2 C3 105.5(4) . . ?
C4 Co2 P1 96.3(3) . . ?
C5 Co2 P1 128.6(3) . . ?
C3 Co2 P1 113.4(3) . . ?
C4 Co2 Mo1 145.8(3) . . ?
C5 Co2 Mo1 97.5(3) . . ?
C3 Co2 Mo1 93.2(3) . . ?
P1 Co2 Mo1 49.53(6) . . ?
C11 P1 Co2 124.6(3) . . ?
C11 P1 Mo1 149.0(3) . . ?
Co2 P1 Mo1 86.27(7) . . ?
O1 C1 Mo1 178.0(7) . . ?
O2 C2 Mo1 178.8(7) . . ?
O3 C3 Co2 174.7(8) . . ?
O4 C4 Co2 177.7(8) . . ?
O5 C5 Co2 179.1(9) . . ?
C7 C6 C10 107.4(8) . . ?
C7 C6 Mo1 73.1(4) . . ?
C10 C6 Mo1 72.6(5) . . ?
C7 C6 H6 126.3 . . ?
C10 C6 H6 126.3 . . ?
Mo1 C6 H6 119.9 . . ?
C8 C7 C6 108.2(8) . . ?
C8 C7 Mo1 73.9(5) . . ?
C6 C7 Mo1 71.4(4) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Mo1 C7 H7 120.5 . . ?
C9 C8 C7 107.6(8) . . ?
C9 C8 Mo1 72.6(4) . . ?
C7 C8 Mo1 71.2(4) . . ?
C9 C8 H8 126.2 . . ?
C7 C8 H8 126.2 . . ?
Mo1 C8 H8 121.7 . . ?
C10 C9 C8 109.1(8) . . ?
C10 C9 Mo1 71.1(4) . . ?
C8 C9 Mo1 72.9(4) . . ?
C10 C9 H9 125.4 . . ?
C8 C9 H9 125.4 . . ?
Mo1 C9 H9 122.2 . . ?
C9 C10 C6 107.7(8) . . ?
C9 C10 Mo1 74.3(5) . . ?
C6 C10 Mo1 71.7(4) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Mo1 C10 H10 119.8 . . ?
C16 C11 C12 119.3(6) . . ?
C16 C11 P1 120.0(5) . . ?
C12 C11 P1 118.9(5) . . ?
C13 C12 C11 116.6(7) . . ?
C13 C12 C17 116.5(6) . . ?
C11 C12 C17 126.9(6) . . ?
C14 C13 C12 124.6(7) . . ?
C14 C13 H13 117.7 . . ?
C12 C13 H13 117.7 . . ?
C13 C14 C15 116.9(6) . . ?
C13 C14 C21 123.4(6) . . ?
C15 C14 C21 119.8(7) . . ?
C16 C15 C14 124.0(7) . . ?
C16 C15 H15 118 . . ?
C14 C15 H15 118 . . ?
C15 C16 C11 117.7(6) . . ?
C15 C16 C25 118.5(6) . . ?
C11 C16 C25 123.8(6) . . ?
C19 C17 C20 108.6(7) . . ?
C19 C17 C12 110.9(7) . . ?
C20 C17 C12 115.1(6) . . ?
C19 C17 C18 108.3(7) . . ?
C20 C17 C18 105.0(7) . . ?
C12 C17 C18 108.6(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 . . ?
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 . . ?
C24 C21 C22 108.6(6) . . ?
C24 C21 C23 109.3(6) . . ?
C22 C21 C23 109.0(7) . . ?
C24 C21 C14 112.1(6) . . ?
C22 C21 C14 108.8(6) . . ?
C23 C21 C14 109.0(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 C25 C26 106.5(6) . . ?
C28 C25 C27 111.6(6) . . ?
C26 C25 C27 105.6(6) . . ?
C28 C25 C16 111.9(6) . . ?
C26 C25 C16 111.6(6) . . ?
C27 C25 C16 109.5(6) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
####################################################################### 
# 
# 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_compound6
_database_code_depnum_ccdc_archive 'CCDC 1058112'
_audit_update_record             
;
2015-04-06 deposited with the CCDC.
2015-05-18 downloaded from the CCDC.
;

_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H34 Co3 Mo O9 P'
_chemical_formula_sum            'C32 H34 Co3 Mo O9 P'
_chemical_formula_weight         866.29
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_Int_Tables_number      11
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   9.9372(2)
_cell_length_b                   15.6891(3)
_cell_length_c                   10.8895(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.980(2)
_cell_angle_gamma                90
_cell_volume                     1688.50(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0
_cell_measurement_reflns_used    4278
_cell_measurement_theta_min      4.0785
_cell_measurement_theta_max      74.5566
_cell_measurement_wavelength     1.54184

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

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    15.199
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  0.109
_exptl_absorpt_correction_T_max  0.281

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_measurement_method       CCD
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_number            5841
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.08
_diffrn_reflns_theta_max         74.72
_diffrn_reflns_theta_full        74.72
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_reflns_number_total             3397
_reflns_number_gt                3143
_reflns_threshold_expression     >2σ(I)

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

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   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)+(0.1998P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0018(5)
_refine_ls_number_reflns         3397
_refine_ls_number_parameters     214
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0921
_refine_ls_wR_factor_ref         0.2395
_refine_ls_wR_factor_gt          0.2325
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         4.071
_refine_diff_density_min         -3.388
_refine_diff_density_rms         0.297

#----------------------------------------------------------------------------#
#                   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 0.0181 0.0091 '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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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 0.54987(6) 0.25 0.36186(5) 0.0120(3) Uani 1 2 d S . .
Co1 Co 0.72149(13) 0.25 0.18949(11) 0.0134(4) Uani 1 2 d S . .
Co2 Co 0.80336(9) 0.33088(5) 0.37819(8) 0.0129(3) Uani 1 1 d . . .
P1 P 0.73177(19) 0.25 0.52132(17) 0.0115(4) Uani 1 2 d S . .
O1 O 0.5329(5) 0.0964(3) 0.1786(4) 0.0234(10) Uani 1 1 d . . .
O2 O 0.6185(7) 0.25 -0.0705(6) 0.0268(14) Uani 1 2 d S . .
O3 O 0.9254(6) 0.1251(4) 0.1460(4) 0.0365(13) Uani 1 1 d . . .
O4 O 0.7239(6) 0.5113(3) 0.3721(4) 0.0307(11) Uani 1 1 d . . .
O5 O 1.0788(5) 0.3504(3) 0.4988(4) 0.0269(10) Uani 1 1 d . . .
C1 C 0.5649(6) 0.1557(4) 0.2354(5) 0.0186(11) Uani 1 1 d . . .
C2 C 0.6595(9) 0.25 0.0300(7) 0.0166(16) Uani 1 2 d S . .
C3 C 0.8499(7) 0.1649(4) 0.1940(5) 0.0201(12) Uani 1 1 d . . .
C4 C 0.7554(6) 0.4405(4) 0.3762(5) 0.0199(12) Uani 1 1 d . . .
C5 C 0.9739(6) 0.3423(3) 0.4479(5) 0.0158(11) Uani 1 1 d . . .
C11 C 0.3239(6) 0.2049(4) 0.3331(6) 0.0229(12) Uani 1 1 d . . .
H11 H 0.2912 0.1703 0.2673 0.027 Uiso 1 1 calc R . .
C12 C 0.3816(6) 0.1762(4) 0.4494(6) 0.0241(13) Uani 1 1 d . . .
H12 H 0.3943 0.1198 0.4742 0.029 Uiso 1 1 calc R . .
C13 C 0.4169(9) 0.25 0.5220(8) 0.0250(19) Uani 1 2 d S . .
H13 H 0.4564 0.25 0.6032 0.03 Uiso 1 2 calc SR . .
C20 C 0.7947(7) 0.25 0.6861(7) 0.0117(14) Uiso 1 2 d S . .
C21 C 0.8447(6) 0.1725(3) 0.7410(5) 0.0158(11) Uani 1 1 d . . .
C22 C 0.9686(7) 0.1748(3) 0.8164(6) 0.0184(12) Uani 1 1 d . . .
H22 H 1.0059 0.1239 0.8477 0.022 Uiso 1 1 calc R . .
C23 C 1.0365(9) 0.25 0.8455(9) 0.0224(17) Uani 1 2 d S . .
C30 C 0.7754(7) 0.0839(3) 0.7329(5) 0.0188(12) Uani 1 1 d . . .
C31 C 0.6307(7) 0.0864(4) 0.6659(6) 0.0230(12) Uani 1 1 d . . .
H31A H 0.59 0.0311 0.6693 0.034 Uiso 1 1 calc R . .
H31B H 0.6344 0.1024 0.5812 0.034 Uiso 1 1 calc R . .
H31C H 0.5777 0.1273 0.7054 0.034 Uiso 1 1 calc R . .
C32 C 0.8612(7) 0.0182(4) 0.6721(6) 0.0225(13) Uani 1 1 d . . .
H32A H 0.8097 -0.0331 0.6559 0.034 Uiso 1 1 calc R . .
H32B H 0.9411 0.0057 0.7264 0.034 Uiso 1 1 calc R . .
H32C H 0.8865 0.0409 0.5959 0.034 Uiso 1 1 calc R . .
C33 C 0.7593(8) 0.0531(4) 0.8648(6) 0.0272(14) Uani 1 1 d . . .
H33A H 0.7064 0.0937 0.9051 0.041 Uiso 1 1 calc R . .
H33B H 0.8469 0.0476 0.9103 0.041 Uiso 1 1 calc R . .
H33C H 0.7145 -0.0012 0.8612 0.041 Uiso 1 1 calc R . .
C40 C 1.1840(9) 0.25 0.9031(9) 0.0251(18) Uiso 1 2 d S . .
C41 C 1.2698(17) 0.25 0.7981(15) 0.063(4) Uiso 1 2 d S . .
H41A H 1.3636 0.25 0.8299 0.095 Uiso 0.5 2 calc SPR . .
H41B H 1.2504 0.3 0.7485 0.095 Uiso 0.25 1 calc PR . .
H41C H 1.2504 0.2 0.7485 0.095 Uiso 0.25 1 calc PR . .
H41D H 1.2127 0.25 0.7214 0.095 Uiso 0.5 2 calc SPR . .
H41E H 1.3259 0.2 0.8028 0.095 Uiso 0.25 1 calc PR . .
H41F H 1.3259 0.3 0.8028 0.095 Uiso 0.25 1 calc PR . .
C42 C 1.2188(16) 0.1711(10) 0.9836(14) 0.083(4) Uiso 1 1 d . . .
H42A H 1.2203 0.1216 0.9319 0.125 Uiso 1 1 calc R . .
H42B H 1.1518 0.1638 1.0402 0.125 Uiso 1 1 calc R . .
H42C H 1.3061 0.1786 1.0291 0.125 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
Mo1 C1 2.037(6) . ?
Mo1 C1 2.037(6) 4_565 ?
Mo1 C13 2.295(9) . ?
Mo1 C12 2.319(6) . ?
Mo1 C12 2.319(6) 4_565 ?
Mo1 C11 2.344(6) . ?
Mo1 C11 2.344(6) 4_565 ?
Mo1 P1 2.3725(19) . ?
Mo1 Co1 2.6644(14) . ?
Mo1 Co2 2.8096(10) . ?
Mo1 Co2 2.8096(10) 4_565 ?
Co1 C2 1.782(8) . ?
Co1 C3 1.843(6) . ?
Co1 C3 1.843(6) 4_565 ?
Co1 C1 2.242(6) . ?
Co1 C1 2.242(6) 4_565 ?
Co1 Co2 2.4791(13) . ?
Co1 Co2 2.4791(13) 4_565 ?
Co2 C4 1.784(6) . ?
Co2 C5 1.792(6) . ?
Co2 C3 2.106(6) 4_565 ?
Co2 P1 2.1855(17) . ?
Co2 Co2 2.5378(17) 4_565 ?
P1 C20 1.838(8) . ?
P1 Co2 2.1855(17) 4_565 ?
O1 C1 1.143(8) . ?
O2 C2 1.127(11) . ?
O3 C3 1.144(8) . ?
O4 C4 1.153(9) . ?
O5 C5 1.135(8) . ?
C3 Co2 2.106(6) 4_565 ?
C11 C12 1.409(9) . ?
C11 C11 1.415(13) 4_565 ?
C11 H11 0.93 . ?
C12 C13 1.425(9) . ?
C12 H12 0.93 . ?
C13 C12 1.425(9) 4_565 ?
C13 H13 0.93 . ?
C20 C21 1.422(6) 4_565 ?
C20 C21 1.422(6) . ?
C21 C22 1.408(9) . ?
C21 C30 1.550(7) . ?
C22 C23 1.380(7) . ?
C22 H22 0.93 . ?
C23 C22 1.380(7) 4_565 ?
C23 C40 1.533(13) . ?
C30 C32 1.531(8) . ?
C30 C33 1.540(8) . ?
C30 C31 1.544(9) . ?
C31 H31A 0.96 . ?
C31 H31B 0.96 . ?
C31 H31C 0.96 . ?
C32 H32A 0.96 . ?
C32 H32B 0.96 . ?
C32 H32C 0.96 . ?
C33 H33A 0.96 . ?
C33 H33B 0.96 . ?
C33 H33C 0.96 . ?
C40 C41 1.495(18) . ?
C40 C42 1.535(16) 4_565 ?
C40 C42 1.535(16) . ?
C41 H41A 0.96 . ?
C41 H41B 0.96 . ?
C41 H41C 0.96 . ?
C41 H41D 0.96 . ?
C41 H41E 0.96 . ?
C41 H41F 0.96 . ?
C42 H42A 0.96 . ?
C42 H42B 0.96 . ?
C42 H42C 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 Mo1 C1 93.2(3) . 4_565 ?
C1 Mo1 C13 127.0(2) . . ?
C1 Mo1 C13 127.0(2) 4_565 . ?
C1 Mo1 C12 91.2(3) . . ?
C1 Mo1 C12 138.4(2) 4_565 . ?
C13 Mo1 C12 36.0(2) . . ?
C1 Mo1 C12 138.4(2) . 4_565 ?
C1 Mo1 C12 91.2(3) 4_565 4_565 ?
C13 Mo1 C12 36.0(2) . 4_565 ?
C12 Mo1 C12 59.9(4) . 4_565 ?
C1 Mo1 C11 80.0(2) . . ?
C1 Mo1 C11 105.4(2) 4_565 . ?
C13 Mo1 C11 58.8(3) . . ?
C12 Mo1 C11 35.2(2) . . ?
C12 Mo1 C11 58.9(2) 4_565 . ?
C1 Mo1 C11 105.4(2) . 4_565 ?
C1 Mo1 C11 80.0(2) 4_565 4_565 ?
C13 Mo1 C11 58.8(3) . 4_565 ?
C12 Mo1 C11 58.9(2) . 4_565 ?
C12 Mo1 C11 35.2(2) 4_565 4_565 ?
C11 Mo1 C11 35.1(3) . 4_565 ?
C1 Mo1 P1 113.01(17) . . ?
C1 Mo1 P1 113.01(17) 4_565 . ?
C13 Mo1 P1 84.2(2) . . ?
C12 Mo1 P1 103.06(17) . . ?
C12 Mo1 P1 103.06(17) 4_565 . ?
C11 Mo1 P1 138.06(16) . . ?
C11 Mo1 P1 138.06(16) 4_565 . ?
C1 Mo1 Co1 55.02(18) . . ?
C1 Mo1 Co1 55.02(18) 4_565 . ?
C13 Mo1 Co1 175.4(2) . . ?
C12 Mo1 Co1 146.26(18) . . ?
C12 Mo1 Co1 146.26(18) 4_565 . ?
C11 Mo1 Co1 125.49(15) . . ?
C11 Mo1 Co1 125.49(15) 4_565 . ?
P1 Mo1 Co1 91.19(6) . . ?
C1 Mo1 Co2 104.04(18) . . ?
C1 Mo1 Co2 65.58(17) 4_565 . ?
C13 Mo1 Co2 122.37(19) . . ?
C12 Mo1 Co2 151.58(17) . . ?
C12 Mo1 Co2 115.37(17) 4_565 . ?
C11 Mo1 Co2 170.03(16) . . ?
C11 Mo1 Co2 135.41(17) 4_565 . ?
P1 Mo1 Co2 49.00(4) . . ?
Co1 Mo1 Co2 53.78(3) . . ?
C1 Mo1 Co2 65.58(17) . 4_565 ?
C1 Mo1 Co2 104.04(18) 4_565 4_565 ?
C13 Mo1 Co2 122.37(19) . 4_565 ?
C12 Mo1 Co2 115.37(17) . 4_565 ?
C12 Mo1 Co2 151.58(17) 4_565 4_565 ?
C11 Mo1 Co2 135.41(16) . 4_565 ?
C11 Mo1 Co2 170.03(16) 4_565 4_565 ?
P1 Mo1 Co2 49.00(4) . 4_565 ?
Co1 Mo1 Co2 53.78(3) . 4_565 ?
Co2 Mo1 Co2 53.70(4) . 4_565 ?
C2 Co1 C3 101.2(3) . . ?
C2 Co1 C3 101.2(3) . 4_565 ?
C3 Co1 C3 92.8(4) . 4_565 ?
C2 Co1 C1 92.3(3) . . ?
C3 Co1 C1 90.6(3) . . ?
C3 Co1 C1 165.2(3) 4_565 . ?
C2 Co1 C1 92.3(3) . 4_565 ?
C3 Co1 C1 165.2(3) . 4_565 ?
C3 Co1 C1 90.6(3) 4_565 4_565 ?
C1 Co1 C1 82.6(3) . 4_565 ?
C2 Co1 Co2 149.14(3) . . ?
C3 Co1 Co2 100.50(19) . . ?
C3 Co1 Co2 56.01(19) 4_565 . ?
C1 Co1 Co2 109.17(16) . . ?
C1 Co1 Co2 69.68(15) 4_565 . ?
C2 Co1 Co2 149.14(3) . 4_565 ?
C3 Co1 Co2 56.01(19) . 4_565 ?
C3 Co1 Co2 100.50(19) 4_565 4_565 ?
C1 Co1 Co2 69.68(15) . 4_565 ?
C1 Co1 Co2 109.17(16) 4_565 4_565 ?
Co2 Co1 Co2 61.57(5) . 4_565 ?
C2 Co1 Mo1 120.4(3) . . ?
C3 Co1 Mo1 118.3(2) . . ?
C3 Co1 Mo1 118.3(2) 4_565 . ?
C1 Co1 Mo1 48.12(15) . . ?
C1 Co1 Mo1 48.12(15) 4_565 . ?
Co2 Co1 Mo1 66.11(4) . . ?
Co2 Co1 Mo1 66.11(4) 4_565 . ?
C4 Co2 C5 98.5(3) . . ?
C4 Co2 C3 92.5(3) . 4_565 ?
C5 Co2 C3 96.2(3) . 4_565 ?
C4 Co2 P1 117.5(2) . . ?
C5 Co2 P1 96.89(19) . . ?
C3 Co2 P1 144.83(17) 4_565 . ?
C4 Co2 Co1 114.78(19) . . ?
C5 Co2 Co1 128.06(19) . . ?
C3 Co2 Co1 46.54(17) 4_565 . ?
P1 Co2 Co1 101.00(5) . . ?
C4 Co2 Co2 164.6(2) . 4_565 ?
C5 Co2 Co2 95.76(17) . 4_565 ?
C3 Co2 Co2 91.79(17) 4_565 4_565 ?
P1 Co2 Co2 54.51(4) . 4_565 ?
Co1 Co2 Co2 59.21(2) . 4_565 ?
C4 Co2 Mo1 101.4(2) . . ?
C5 Co2 Mo1 150.94(18) . . ?
C3 Co2 Mo1 103.78(17) 4_565 . ?
P1 Co2 Mo1 55.01(5) . . ?
Co1 Co2 Mo1 60.12(4) . . ?
Co2 Co2 Mo1 63.152(18) 4_565 . ?
C20 P1 Co2 126.41(17) . 4_565 ?
C20 P1 Co2 126.41(17) . . ?
Co2 P1 Co2 70.98(7) 4_565 . ?
C20 P1 Mo1 150.5(2) . . ?
Co2 P1 Mo1 75.99(6) 4_565 . ?
Co2 P1 Mo1 75.99(6) . . ?
O1 C1 Mo1 157.0(6) . . ?
O1 C1 Co1 125.2(5) . . ?
Mo1 C1 Co1 76.9(2) . . ?
O2 C2 Co1 179.0(8) . . ?
O3 C3 Co1 150.3(5) . . ?
O3 C3 Co2 132.2(5) . 4_565 ?
Co1 C3 Co2 77.4(2) . 4_565 ?
O4 C4 Co2 178.5(5) . . ?
O5 C5 Co2 175.8(5) . . ?
C12 C11 C11 108.6(4) . 4_565 ?
C12 C11 Mo1 71.4(4) . . ?
C11 C11 Mo1 72.43(17) 4_565 . ?
C12 C11 H11 125.7 . . ?
C11 C11 H11 125.7 4_565 . ?
Mo1 C11 H11 122.1 . . ?
C11 C12 C13 107.0(6) . . ?
C11 C12 Mo1 73.4(4) . . ?
C13 C12 Mo1 71.1(4) . . ?
C11 C12 H12 126.5 . . ?
C13 C12 H12 126.5 . . ?
Mo1 C12 H12 120.8 . . ?
C12 C13 C12 108.7(8) . 4_565 ?
C12 C13 Mo1 72.9(4) . . ?
C12 C13 Mo1 72.9(4) 4_565 . ?
C12 C13 H13 125.6 . . ?
C12 C13 H13 125.6 4_565 . ?
Mo1 C13 H13 120.2 . . ?
C21 C20 C21 117.7(7) 4_565 . ?
C21 C20 P1 118.6(4) 4_565 . ?
C21 C20 P1 118.6(4) . . ?
C22 C21 C20 118.0(5) . . ?
C22 C21 C30 114.4(5) . . ?
C20 C21 C30 127.6(5) . . ?
C23 C22 C21 122.2(5) . . ?
C23 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
C22 C23 C22 117.6(8) . 4_565 ?
C22 C23 C40 121.2(4) . . ?
C22 C23 C40 121.2(4) 4_565 . ?
C32 C30 C33 108.0(5) . . ?
C32 C30 C31 110.3(5) . . ?
C33 C30 C31 105.5(5) . . ?
C32 C30 C21 111.3(5) . . ?
C33 C30 C21 108.5(5) . . ?
C31 C30 C21 113.0(5) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C41 C40 C23 106.5(9) . . ?
C41 C40 C42 108.9(8) . 4_565 ?
C23 C40 C42 112.5(8) . 4_565 ?
C41 C40 C42 108.9(8) . . ?
C23 C40 C42 112.5(8) . . ?
C42 C40 C42 107.5(13) 4_565 . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C41 H41D 109.5 . . ?
H41A C41 H41D 141.1 . . ?
H41B C41 H41D 56.3 . . ?
H41C C41 H41D 56.3 . . ?
C40 C41 H41E 109.5 . . ?
H41A C41 H41E 56.3 . . ?
H41B C41 H41E 141.1 . . ?
H41C C41 H41E 56.3 . . ?
H41D C41 H41E 109.5 . . ?
C40 C41 H41F 109.5 . . ?
H41A C41 H41F 56.3 . . ?
H41B C41 H41F 56.3 . . ?
H41C C41 H41F 141.1 . . ?
H41D C41 H41F 109.5 . . ?
H41E C41 H41F 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
####################################################################### 
# 
# 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_compound7b
_database_code_depnum_ccdc_archive 'CCDC 1058113'
_audit_update_record             
;
2015-04-06 deposited with the CCDC.
2015-05-18 downloaded from the CCDC.
;

_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_moiety         'C39 H48 Co2 Mo2 N O6 P S'
_chemical_formula_sum            'C39 H48 Co2 Mo2 N O6 P S'
_chemical_formula_weight         999.56
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   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                   12.392(5)
_cell_length_b                   20.019(5)
_cell_length_c                   18.798(5)
_cell_angle_alpha                90
_cell_angle_beta                 120.701(17)
_cell_angle_gamma                90
_cell_volume                     4010(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    978
_cell_measurement_theta_min      2.3935
_cell_measurement_theta_max      20.813
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2024
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER Sadabs'
_exptl_absorpt_correction_T_min  0.574331
_exptl_absorpt_correction_T_max  0.745374

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

_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromador  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega/phi scans'
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.0774
_diffrn_reflns_number            12622
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.619
_diffrn_reflns_theta_max         26.425
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.99
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.99
_reflns_number_total             8236
_reflns_number_gt                6458
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'BRUKER APEX'
_computing_cell_refinement       'BRUKER APEX'
_computing_structure_solution    'SIR-92 (Altomare, 1994)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

_atom_sites_solution_hydrogens   mixed

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

_refine_special_details          Twin
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0366P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8236
_refine_ls_number_parameters     487
_refine_ls_number_restraints     52
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.0972
_refine_ls_wR_factor_gt          0.0891
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.898
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.165

#----------------------------------------------------------------------------#
#                   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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Mo1 Mo 0.92773(4) -0.20855(2) 0.72813(3) 0.01106(11) Uani 1 d . .
Mo2 Mo 0.53183(4) -0.01371(2) 0.71759(3) 0.00994(10) Uani 1 d . .
Co1 Co 0.88373(6) -0.13443(3) 0.83385(4) 0.01152(16) Uani 1 d . .
Co2 Co 0.69641(6) -0.19233(3) 0.71525(4) 0.01110(16) Uani 1 d . .
P1 P 0.67766(12) -0.10334(6) 0.77712(8) 0.0098(3) Uani 1 d . .
S1 S 0.85470(12) -0.24303(6) 0.81638(8) 0.0129(3) Uani 1 d . .
N1 N 0.3435(4) -0.1194(2) 0.5802(3) 0.0161(10) Uani 1 d . .
O1 O 0.8753(3) -0.06744(18) 0.6440(2) 0.0208(9) Uani 1 d . .
O2 O 1.1780(3) -0.14767(18) 0.8694(2) 0.0209(9) Uani 1 d . .
O3 O 0.9783(3) -0.00282(18) 0.8274(2) 0.0207(9) Uani 1 d . .
O4 O 0.9926(4) -0.15344(18) 1.0113(2) 0.0235(9) Uani 1 d . .
O5 O 0.4903(4) -0.2789(2) 0.6849(2) 0.0298(10) Uani 1 d . .
O6 O 0.6097(4) -0.1479(2) 0.5470(2) 0.0264(10) Uani 1 d . .
C1 C 0.8921(5) -0.1180(3) 0.6779(3) 0.0162(11) Uani 1 d . .
C2 C 1.0805(5) -0.1690(3) 0.8211(3) 0.0160(12) Uani 1 d . .
C3 C 0.9393(4) -0.0545(3) 0.8290(3) 0.0133(11) Uani 1 d . .
C4 C 0.9508(5) -0.1451(2) 0.9425(3) 0.0163(12) Uani 1 d . .
C5 C 0.5722(5) -0.2441(3) 0.6974(3) 0.0173(12) Uani 1 d . .
C6 C 0.6477(5) -0.1644(3) 0.6145(3) 0.0174(12) Uani 1 d . .
C7 C 0.4115(5) -0.0837(3) 0.6333(3) 0.0130(11) Uani 1 d . .
C8 C 0.2506(5) -0.1580(2) 0.5089(3) 0.0163(11) Uani 1 d . .
C9 C 0.3190(5) -0.2014(3) 0.4785(3) 0.0291(15) Uani 1 d . .
H9A H 0.3653 -0.1736 0.4619 0.044 Uiso 1 calc . .
H9B H 0.2593 -0.2276 0.4322 0.044 Uiso 1 calc . .
H9C H 0.3758 -0.2306 0.5222 0.044 Uiso 1 calc . .
C10 C 0.1661(5) -0.1085(3) 0.4417(3) 0.0282(15) Uani 1 d . .
H10A H 0.124 -0.0807 0.4617 0.042 Uiso 1 calc . .
H10B H 0.105 -0.1325 0.3936 0.042 Uiso 1 calc . .
H10C H 0.216 -0.0812 0.4275 0.042 Uiso 1 calc . .
C11 C 0.1769(6) -0.2000(3) 0.5371(3) 0.0286(14) Uani 1 d . .
H11A H 0.2334 -0.2285 0.5818 0.043 Uiso 1 calc . .
H11B H 0.1168 -0.2269 0.4918 0.043 Uiso 1 calc . .
H11C H 0.1339 -0.1712 0.5553 0.043 Uiso 1 calc . .
C12 C 0.9110(5) -0.2412(3) 0.6047(3) 0.0185(12) Uani 1 d . .
H12 H 0.8734 -0.2131 0.5589 0.022 Uiso 1 calc . .
C13 C 1.0396(5) -0.2412(3) 0.6666(3) 0.0175(11) Uani 1 d . .
H13 H 1.1016 -0.2135 0.6689 0.021 Uiso 1 calc . .
C14 C 1.0563(5) -0.2915(3) 0.7248(3) 0.0182(10) Uani 1 d . .
H14 H 1.1316 -0.3024 0.7723 0.022 Uiso 1 calc . .
C15 C 0.9393(5) -0.3220(3) 0.6983(3) 0.0176(10) Uani 1 d . .
H15 H 0.9241 -0.3565 0.7252 0.021 Uiso 1 calc . .
C16 C 0.8491(5) -0.2911(3) 0.6237(3) 0.0201(11) Uani 1 d . .
H16 H 0.7642 -0.3017 0.5928 0.024 Uiso 1 calc . .
C17 C 0.5223(5) 0.0967(3) 0.6761(3) 0.0209(12) Uani 1 d . .
H17 H 0.4826 0.1293 0.6899 0.025 Uiso 1 calc . .
C18 C 0.4648(5) 0.0559(3) 0.6053(3) 0.0219(13) Uani 1 d . .
H18 H 0.3805 0.0565 0.5641 0.026 Uiso 1 calc . .
C19 C 0.5591(5) 0.0137(3) 0.6084(3) 0.0183(12) Uani 1 d . .
H19 H 0.5466 -0.0189 0.5698 0.022 Uiso 1 calc . .
C20 C 0.6742(5) 0.0293(3) 0.6795(3) 0.0187(12) Uani 1 d . .
H20 H 0.7515 0.01 0.6952 0.022 Uiso 1 calc . .
C21 C 0.6510(5) 0.0797(3) 0.7226(3) 0.0219(12) Uani 1 d . .
H21 H 0.7102 0.0985 0.7729 0.026 Uiso 1 calc . .
C22 C 0.4698(5) 0.0146(3) 0.8075(3) 0.0109(10) Uani 1 d . .
C23 C 0.3660(5) -0.0238(2) 0.7502(3) 0.0109(10) Uani 1 d . .
C24 C 0.3701(4) -0.0952(3) 0.7772(3) 0.0115(10) Uani 1 d . .
C25 C 0.4798(4) -0.1254(2) 0.8178(3) 0.0102(10) Uani 1 d . .
C26 C 0.5866(4) -0.0855(2) 0.8238(3) 0.0108(10) Uani 1 d . .
C27 C 0.5916(5) -0.0145(2) 0.8509(3) 0.0124(11) Uani 1 d . .
C28 C 0.2346(4) 0.0089(3) 0.7024(3) 0.0143(11) Uani 1 d . .
C29 C 0.1835(5) 0.0127(3) 0.7618(3) 0.0207(12) Uani 1 d . .
H29A H 0.1843 -0.0311 0.7829 0.031 Uiso 1 calc . .
H29B H 0.0991 0.0295 0.7326 0.031 Uiso 1 calc . .
H29C H 0.2354 0.0421 0.8069 0.031 Uiso 1 calc . .
C30 C 0.2358(5) 0.0796(2) 0.6725(3) 0.0228(13) Uani 1 d . .
H30A H 0.1531 0.0984 0.6478 0.034 Uiso 1 calc . .
H30B H 0.2617 0.0782 0.6323 0.034 Uiso 1 calc . .
H30C H 0.2934 0.1066 0.7186 0.034 Uiso 1 calc . .
C31 C 0.1436(5) -0.0334(3) 0.6264(3) 0.0224(13) Uani 1 d . .
H31A H 0.1419 -0.0783 0.6436 0.034 Uiso 1 calc . .
H31B H 0.1715 -0.0337 0.5872 0.034 Uiso 1 calc . .
H31C H 0.0609 -0.0146 0.6011 0.034 Uiso 1 calc . .
C32 C 0.5028(5) -0.1881(2) 0.8717(3) 0.0105(11) Uani 1 d . .
C33 C 0.5033(5) -0.1668(3) 0.9509(3) 0.0159(12) Uani 1 d . .
H33A H 0.5179 -0.2053 0.9853 0.024 Uiso 1 calc . .
H33B H 0.4237 -0.1474 0.9361 0.024 Uiso 1 calc . .
H33C H 0.5686 -0.1346 0.9807 0.024 Uiso 1 calc . .
C34 C 0.3947(5) -0.2380(2) 0.8235(3) 0.0154(11) Uani 1 d . .
H34A H 0.3907 -0.25 0.7728 0.023 Uiso 1 calc . .
H34B H 0.3168 -0.2179 0.8114 0.023 Uiso 1 calc . .
H34C H 0.4092 -0.2774 0.8564 0.023 Uiso 1 calc . .
C35 C 0.6284(5) -0.2223(3) 0.8979(3) 0.0165(12) Uani 1 d . .
H35A H 0.632 -0.2339 0.8496 0.025 Uiso 1 calc . .
H35B H 0.6359 -0.262 0.9287 0.025 Uiso 1 calc . .
H35C H 0.696 -0.1924 0.9318 0.025 Uiso 1 calc . .
C36 C 0.6984(5) 0.0202(2) 0.9278(3) 0.0126(11) Uani 1 d . .
C37 C 0.8266(5) 0.0097(3) 0.9383(3) 0.0191(12) Uani 1 d . .
H37A H 0.8898 0.0271 0.9909 0.029 Uiso 1 calc . .
H37B H 0.8309 0.0326 0.8949 0.029 Uiso 1 calc . .
H37C H 0.8405 -0.0372 0.9357 0.029 Uiso 1 calc . .
C38 C 0.6994(5) -0.0101(3) 1.0028(3) 0.0214(13) Uani 1 d . .
H38A H 0.7213 -0.0565 1.0072 0.032 Uiso 1 calc . .
H38B H 0.6177 -0.0057 0.9962 0.032 Uiso 1 calc . .
H38C H 0.7599 0.0128 1.052 0.032 Uiso 1 calc . .
C39 C 0.6748(5) 0.0958(2) 0.9275(3) 0.0180(12) Uani 1 d . .
H39A H 0.7464 0.1165 0.9733 0.027 Uiso 1 calc . .
H39B H 0.6021 0.103 0.9322 0.027 Uiso 1 calc . .
H39C H 0.6611 0.1149 0.8767 0.027 Uiso 1 calc . .
H24 H 0.289(5) -0.116(2) 0.774(3) 0.022 Uiso 1 d . .
H22 H 0.465(5) 0.058(3) 0.811(3) 0.022 Uiso 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
Mo1 C2 1.971(6) . ?
Mo1 C1 1.986(5) . ?
Mo1 C13 2.307(5) . ?
Mo1 C12 2.316(5) . ?
Mo1 C14 2.323(5) . ?
Mo1 C15 2.361(5) . ?
Mo1 C16 2.362(5) . ?
Mo1 S1 2.3624(14) . ?
Mo1 Co1 2.7485(9) . ?
Mo1 Co2 2.7698(14) . ?
Mo2 C7 2.070(5) . ?
Mo2 C27 2.220(5) . ?
Mo2 C22 2.257(5) . ?
Mo2 C26 2.264(5) . ?
Mo2 C18 2.301(5) . ?
Mo2 C19 2.309(5) . ?
Mo2 C17 2.327(5) . ?
Mo2 C21 2.355(5) . ?
Mo2 C20 2.379(5) . ?
Mo2 P1 2.3817(14) . ?
Mo2 C23 2.434(5) . ?
Co1 C3 1.762(5) . ?
Co1 C4 1.782(6) . ?
Co1 S1 2.2008(15) . ?
Co1 P1 2.2945(17) . ?
Co1 Co2 2.5333(12) . ?
Co2 C5 1.740(6) . ?
Co2 C6 1.759(6) . ?
Co2 S1 2.1643(15) . ?
Co2 P1 2.2038(15) . ?
P1 C26 1.783(5) . ?
N1 C7 1.165(6) . ?
N1 C8 1.465(6) . ?
O1 C1 1.157(6) . ?
O2 C2 1.161(6) . ?
O3 C3 1.149(6) . ?
O4 C4 1.132(6) . ?
O5 C5 1.152(6) . ?
O6 C6 1.154(6) . ?
C8 C9 1.515(7) . ?
C8 C11 1.521(7) . ?
C8 C10 1.524(7) . ?
C9 H9A 0.96 . ?
C9 H9B 0.96 . ?
C9 H9C 0.96 . ?
C10 H10A 0.96 . ?
C10 H10B 0.96 . ?
C10 H10C 0.96 . ?
C11 H11A 0.96 . ?
C11 H11B 0.96 . ?
C11 H11C 0.96 . ?
C12 C16 1.412(7) . ?
C12 C13 1.415(7) . ?
C12 H12 0.93 . ?
C13 C14 1.422(7) . ?
C13 H13 0.93 . ?
C14 C15 1.409(7) . ?
C14 H14 0.93 . ?
C15 C16 1.414(7) . ?
C15 H15 0.93 . ?
C16 H16 0.93 . ?
C17 C18 1.405(7) . ?
C17 C21 1.414(7) . ?
C17 H17 0.93 . ?
C18 C19 1.418(8) . ?
C18 H18 0.93 . ?
C19 C20 1.404(7) . ?
C19 H19 0.93 . ?
C20 C21 1.412(7) . ?
C20 H20 0.93 . ?
C21 H21 0.93 . ?
C22 C23 1.411(7) . ?
C22 C27 1.425(7) . ?
C22 H22 0.87(5) . ?
C23 C24 1.510(7) . ?
C23 C28 1.547(7) . ?
C24 C25 1.318(6) . ?
C24 H24 1.06(5) . ?
C25 C26 1.500(7) . ?
C25 C32 1.547(7) . ?
C26 C27 1.499(7) . ?
C27 C36 1.541(7) . ?
C28 C30 1.525(7) . ?
C28 C29 1.541(7) . ?
C28 C31 1.544(7) . ?
C29 H29A 0.96 . ?
C29 H29B 0.96 . ?
C29 H29C 0.96 . ?
C30 H30A 0.96 . ?
C30 H30B 0.96 . ?
C30 H30C 0.96 . ?
C31 H31A 0.96 . ?
C31 H31B 0.96 . ?
C31 H31C 0.96 . ?
C32 C35 1.533(7) . ?
C32 C34 1.541(7) . ?
C32 C33 1.546(6) . ?
C33 H33A 0.96 . ?
C33 H33B 0.96 . ?
C33 H33C 0.96 . ?
C34 H34A 0.96 . ?
C34 H34B 0.96 . ?
C34 H34C 0.96 . ?
C35 H35A 0.96 . ?
C35 H35B 0.96 . ?
C35 H35C 0.96 . ?
C36 C37 1.513(7) . ?
C36 C38 1.529(7) . ?
C36 C39 1.539(6) . ?
C37 H37A 0.96 . ?
C37 H37B 0.96 . ?
C37 H37C 0.96 . ?
C38 H38A 0.96 . ?
C38 H38B 0.96 . ?
C38 H38C 0.96 . ?
C39 H39A 0.96 . ?
C39 H39B 0.96 . ?
C39 H39C 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
C2 Mo1 C1 86.3(2) . . ?
C2 Mo1 C13 90.4(2) . . ?
C1 Mo1 C13 93.7(2) . . ?
C2 Mo1 C12 123.8(2) . . ?
C1 Mo1 C12 84.08(19) . . ?
C13 Mo1 C12 35.64(18) . . ?
C2 Mo1 C14 87.10(19) . . ?
C1 Mo1 C14 128.9(2) . . ?
C13 Mo1 C14 35.76(18) . . ?
C12 Mo1 C14 58.89(18) . . ?
C2 Mo1 C15 116.70(19) . . ?
C1 Mo1 C15 142.23(19) . . ?
C13 Mo1 C15 58.92(18) . . ?
C12 Mo1 C15 58.38(18) . . ?
C14 Mo1 C15 34.99(17) . . ?
C2 Mo1 C16 145.0(2) . . ?
C1 Mo1 C16 110.24(19) . . ?
C13 Mo1 C16 58.95(19) . . ?
C12 Mo1 C16 35.12(18) . . ?
C14 Mo1 C16 58.37(18) . . ?
C15 Mo1 C16 34.83(17) . . ?
C2 Mo1 S1 91.91(15) . . ?
C1 Mo1 S1 121.92(15) . . ?
C13 Mo1 S1 144.37(14) . . ?
C12 Mo1 S1 138.64(14) . . ?
C14 Mo1 S1 108.88(14) . . ?
C15 Mo1 S1 88.68(13) . . ?
C16 Mo1 S1 103.62(14) . . ?
C2 Mo1 Co1 66.26(15) . . ?
C1 Mo1 Co1 76.90(15) . . ?
C13 Mo1 Co1 155.09(14) . . ?
C12 Mo1 Co1 158.05(14) . . ?
C14 Mo1 Co1 142.83(13) . . ?
C15 Mo1 Co1 138.54(13) . . ?
C16 Mo1 Co1 145.93(14) . . ?
S1 Mo1 Co1 50.32(4) . . ?
C2 Mo1 Co2 120.86(15) . . ?
C1 Mo1 Co2 83.26(15) . . ?
C13 Mo1 Co2 148.14(13) . . ?
C12 Mo1 Co2 112.72(14) . . ?
C14 Mo1 Co2 140.75(13) . . ?
C15 Mo1 Co2 106.12(13) . . ?
C16 Mo1 Co2 92.28(14) . . ?
S1 Mo1 Co2 49.10(4) . . ?
Co1 Mo1 Co2 54.65(2) . . ?
C7 Mo2 C27 123.60(19) . . ?
C7 Mo2 C22 110.82(19) . . ?
C27 Mo2 C22 37.09(17) . . ?
C7 Mo2 C26 91.12(18) . . ?
C27 Mo2 C26 39.05(17) . . ?
C22 Mo2 C26 64.10(18) . . ?
C7 Mo2 C18 85.80(19) . . ?
C27 Mo2 C18 142.70(19) . . ?
C22 Mo2 C18 115.65(19) . . ?
C26 Mo2 C18 176.57(18) . . ?
C7 Mo2 C19 81.72(19) . . ?
C27 Mo2 C19 152.66(19) . . ?
C22 Mo2 C19 149.95(19) . . ?
C26 Mo2 C19 145.09(18) . . ?
C18 Mo2 C19 35.83(19) . . ?
C7 Mo2 C17 119.55(19) . . ?
C27 Mo2 C17 108.44(19) . . ?
C22 Mo2 C17 91.96(19) . . ?
C26 Mo2 C17 147.11(18) . . ?
C18 Mo2 C17 35.34(18) . . ?
C19 Mo2 C17 58.76(19) . . ?
C7 Mo2 C21 139.48(19) . . ?
C27 Mo2 C21 96.89(19) . . ?
C22 Mo2 C21 102.55(19) . . ?
C26 Mo2 C21 124.69(18) . . ?
C18 Mo2 C21 58.72(19) . . ?
C19 Mo2 C21 58.21(19) . . ?
C17 Mo2 C21 35.15(18) . . ?
C7 Mo2 C20 111.71(19) . . ?
C27 Mo2 C20 118.10(18) . . ?
C22 Mo2 C20 136.30(19) . . ?
C26 Mo2 C20 124.09(18) . . ?
C18 Mo2 C20 58.69(19) . . ?
C19 Mo2 C20 34.81(18) . . ?
C17 Mo2 C20 58.21(18) . . ?
C21 Mo2 C20 34.70(18) . . ?
C7 Mo2 P1 85.79(14) . . ?
C27 Mo2 P1 74.23(13) . . ?
C22 Mo2 P1 107.73(13) . . ?
C26 Mo2 P1 45.05(12) . . ?
C18 Mo2 P1 135.98(14) . . ?
C19 Mo2 P1 100.16(14) . . ?
C17 Mo2 P1 140.30(14) . . ?
C21 Mo2 P1 105.63(14) . . ?
C20 Mo2 P1 84.99(13) . . ?
C7 Mo2 C23 76.46(18) . . ?
C27 Mo2 C23 63.49(17) . . ?
C22 Mo2 C23 34.74(16) . . ?
C26 Mo2 C23 68.74(17) . . ?
C18 Mo2 C23 108.98(18) . . ?
C19 Mo2 C23 140.23(18) . . ?
C17 Mo2 C23 104.99(18) . . ?
C21 Mo2 C23 130.45(18) . . ?
C20 Mo2 C23 163.16(17) . . ?
P1 Mo2 C23 110.79(12) . . ?
C3 Co1 C4 101.7(2) . . ?
C3 Co1 S1 158.04(16) . . ?
C4 Co1 S1 89.84(16) . . ?
C3 Co1 P1 95.80(16) . . ?
C4 Co1 P1 108.81(17) . . ?
S1 Co1 P1 98.06(5) . . ?
C3 Co1 Co2 125.18(16) . . ?
C4 Co1 Co2 129.44(17) . . ?
S1 Co1 Co2 53.85(4) . . ?
P1 Co1 Co2 54.05(4) . . ?
C3 Co1 Mo1 103.03(16) . . ?
C4 Co1 Mo1 127.97(16) . . ?
S1 Co1 Mo1 55.70(4) . . ?
P1 Co1 Mo1 113.26(5) . . ?
Co2 Co1 Mo1 63.10(3) . . ?
C5 Co2 C6 101.4(2) . . ?
C5 Co2 S1 101.88(18) . . ?
C6 Co2 S1 138.87(17) . . ?
C5 Co2 P1 105.21(17) . . ?
C6 Co2 P1 103.94(17) . . ?
S1 Co2 P1 102.01(6) . . ?
C5 Co2 Co1 139.93(17) . . ?
C6 Co2 Co1 117.29(17) . . ?
S1 Co2 Co1 55.20(4) . . ?
P1 Co2 Co1 57.44(4) . . ?
C5 Co2 Mo1 136.12(17) . . ?
C6 Co2 Mo1 84.38(17) . . ?
S1 Co2 Mo1 55.59(4) . . ?
P1 Co2 Mo1 115.59(4) . . ?
Co1 Co2 Mo1 62.25(3) . . ?
C26 P1 Co2 133.26(17) . . ?
C26 P1 Co1 131.24(16) . . ?
Co2 P1 Co1 68.52(5) . . ?
C26 P1 Mo2 63.98(16) . . ?
Co2 P1 Mo2 128.33(6) . . ?
Co1 P1 Mo2 145.10(6) . . ?
Co2 S1 Co1 70.95(5) . . ?
Co2 S1 Mo1 75.31(5) . . ?
Co1 S1 Mo1 73.98(4) . . ?
C7 N1 C8 174.1(5) . . ?
O1 C1 Mo1 173.7(4) . . ?
O2 C2 Mo1 170.5(4) . . ?
O3 C3 Co1 178.3(5) . . ?
O4 C4 Co1 178.4(5) . . ?
O5 C5 Co2 179.1(5) . . ?
O6 C6 Co2 176.3(5) . . ?
N1 C7 Mo2 173.6(4) . . ?
N1 C8 C9 108.5(4) . . ?
N1 C8 C11 107.8(4) . . ?
C9 C8 C11 111.4(4) . . ?
N1 C8 C10 107.5(4) . . ?
C9 C8 C10 109.9(4) . . ?
C11 C8 C10 111.5(5) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C16 C12 C13 108.7(5) . . ?
C16 C12 Mo1 74.2(3) . . ?
C13 C12 Mo1 71.8(3) . . ?
C16 C12 H12 125.6 . . ?
C13 C12 H12 125.6 . . ?
Mo1 C12 H12 120.1 . . ?
C12 C13 C14 107.0(5) . . ?
C12 C13 Mo1 72.5(3) . . ?
C14 C13 Mo1 72.7(3) . . ?
C12 C13 H13 126.5 . . ?
C14 C13 H13 126.5 . . ?
Mo1 C13 H13 120.1 . . ?
C15 C14 C13 108.4(5) . . ?
C15 C14 Mo1 74.0(3) . . ?
C13 C14 Mo1 71.5(3) . . ?
C15 C14 H14 125.8 . . ?
C13 C14 H14 125.8 . . ?
Mo1 C14 H14 120.5 . . ?
C14 C15 C16 108.1(5) . . ?
C14 C15 Mo1 71.0(3) . . ?
C16 C15 Mo1 72.6(3) . . ?
C14 C15 H15 125.9 . . ?
C16 C15 H15 125.9 . . ?
Mo1 C15 H15 122.1 . . ?
C12 C16 C15 107.7(5) . . ?
C12 C16 Mo1 70.7(3) . . ?
C15 C16 Mo1 72.5(3) . . ?
C12 C16 H16 126.2 . . ?
C15 C16 H16 126.2 . . ?
Mo1 C16 H16 122.3 . . ?
C18 C17 C21 108.2(5) . . ?
C18 C17 Mo2 71.3(3) . . ?
C21 C17 Mo2 73.5(3) . . ?
C18 C17 H17 125.9 . . ?
C21 C17 H17 125.9 . . ?
Mo2 C17 H17 121 . . ?
C17 C18 C19 107.3(5) . . ?
C17 C18 Mo2 73.3(3) . . ?
C19 C18 Mo2 72.4(3) . . ?
C17 C18 H18 126.3 . . ?
C19 C18 H18 126.3 . . ?
Mo2 C18 H18 119.8 . . ?
C20 C19 C18 108.8(5) . . ?
C20 C19 Mo2 75.3(3) . . ?
C18 C19 Mo2 71.8(3) . . ?
C20 C19 H19 125.6 . . ?
C18 C19 H19 125.6 . . ?
Mo2 C19 H19 119.1 . . ?
C19 C20 C21 107.4(5) . . ?
C19 C20 Mo2 69.9(3) . . ?
C21 C20 Mo2 71.7(3) . . ?
C19 C20 H20 126.3 . . ?
C21 C20 H20 126.3 . . ?
Mo2 C20 H20 123.7 . . ?
C20 C21 C17 108.2(5) . . ?
C20 C21 Mo2 73.6(3) . . ?
C17 C21 Mo2 71.4(3) . . ?
C20 C21 H21 125.9 . . ?
C17 C21 H21 125.9 . . ?
Mo2 C21 H21 120.9 . . ?
C23 C22 C27 120.0(4) . . ?
C23 C22 Mo2 79.5(3) . . ?
C27 C22 Mo2 70.0(3) . . ?
C23 C22 H22 122(4) . . ?
C27 C22 H22 117(4) . . ?
Mo2 C22 H22 112(4) . . ?
C22 C23 C24 113.5(4) . . ?
C22 C23 C28 119.5(4) . . ?
C24 C23 C28 116.1(4) . . ?
C22 C23 Mo2 65.8(3) . . ?
C24 C23 Mo2 106.0(3) . . ?
C28 C23 Mo2 126.3(3) . . ?
C25 C24 C23 118.4(4) . . ?
C25 C24 H24 121(3) . . ?
C23 C24 H24 119(3) . . ?
C24 C25 C26 114.2(4) . . ?
C24 C25 C32 122.8(4) . . ?
C26 C25 C32 121.5(4) . . ?
C27 C26 C25 114.3(4) . . ?
C27 C26 P1 115.5(3) . . ?
C25 C26 P1 127.7(4) . . ?
C27 C26 Mo2 68.9(3) . . ?
C25 C26 Mo2 114.5(3) . . ?
P1 C26 Mo2 70.97(16) . . ?
C22 C27 C26 110.3(4) . . ?
C22 C27 C36 120.2(4) . . ?
C26 C27 C36 127.9(4) . . ?
C22 C27 Mo2 72.9(3) . . ?
C26 C27 Mo2 72.1(3) . . ?
C36 C27 Mo2 133.5(3) . . ?
C30 C28 C29 107.8(4) . . ?
C30 C28 C31 107.9(4) . . ?
C29 C28 C31 108.7(4) . . ?
C30 C28 C23 113.7(4) . . ?
C29 C28 C23 107.4(4) . . ?
C31 C28 C23 111.1(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C35 C32 C34 109.6(4) . . ?
C35 C32 C33 108.0(4) . . ?
C34 C32 C33 108.6(4) . . ?
C35 C32 C25 112.9(4) . . ?
C34 C32 C25 109.2(4) . . ?
C33 C32 C25 108.4(4) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C38 108.1(4) . . ?
C37 C36 C39 108.8(4) . . ?
C38 C36 C39 107.8(4) . . ?
C37 C36 C27 113.6(4) . . ?
C38 C36 C27 106.5(4) . . ?
C39 C36 C27 111.7(4) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

####################################################################### 
# 
# 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_compound8b
_database_code_depnum_ccdc_archive 'CCDC 1058114'
_audit_update_record             
;
2015-04-06 deposited with the CCDC.
2015-05-18 downloaded from the CCDC.
;

_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_moiety         'C35 H43 Co3 Mo N O7 P S'
_chemical_formula_sum            'C35 H43 Co3 Mo N O7 P S'
_chemical_formula_weight         925.47
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   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                   16.0551(8)
_cell_length_b                   12.1292(4)
_cell_length_c                   20.0465(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.039(2)
_cell_angle_gamma                90
_cell_volume                     3894.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    1973
_cell_measurement_theta_min      2.3785
_cell_measurement_theta_max      23.568
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1880.0
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER Sadabs'
_exptl_absorpt_correction_T_min  0.8560
_exptl_absorpt_correction_T_max  1.0000

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

_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromador  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega/phi scans'
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_number            35782
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.271
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_number_total             7660
_reflns_number_gt                5737
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'BRUKER APEX'
_computing_cell_refinement       'BRUKER APEX'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

_atom_sites_solution_hydrogens   mixed

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

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0290P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7660
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.062
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.0821
_refine_ls_wR_factor_gt          0.0744
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.112

#----------------------------------------------------------------------------#
#                   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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
S S 0.1246 0.1234 '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
Co3 Co 0.24517(3) 0.16075(4) 0.94663(3) 0.01586(13) Uani 1 d . .
Mo2 Mo 0.16665(2) 0.60607(3) 0.79396(2) 0.01150(9) Uani 1 d . .
Co1 Co 0.28745(3) 0.32564(4) 0.87491(2) 0.01367(13) Uani 1 d . .
Co2 Co 0.17982(3) 0.35347(4) 0.95130(2) 0.01290(12) Uani 1 d . .
P1 P 0.21866(6) 0.48606(7) 0.88035(5) 0.0113(2) Uani 1 d . .
S1 S 0.30688(6) 0.31132(8) 0.98202(5) 0.0174(2) Uani 1 d . .
N1 N 0.31870(19) 0.5215(2) 0.71068(15) 0.0177(7) Uani 1 d . .
O1 O 0.16155(18) 0.0874(2) 1.06458(15) 0.0361(8) Uani 1 d . .
O2 O 0.12684(17) 0.0720(2) 0.84263(15) 0.0311(7) Uani 1 d . .
O3 O 0.39886(18) 0.0378(2) 0.92852(14) 0.0344(8) Uani 1 d . .
O4 O 0.20054(18) 0.2629(2) 0.74736(14) 0.0305(7) Uani 1 d . .
O5 O 0.46083(18) 0.3225(2) 0.84167(15) 0.0351(8) Uani 1 d . .
O6 O 0.01857(16) 0.2898(2) 0.88896(13) 0.0280(7) Uani 1 d . .
O7 O 0.12317(19) 0.4078(2) 1.08215(14) 0.0333(8) Uani 1 d . .
C1 C 0.1948(2) 0.1157(3) 1.0187(2) 0.0228(10) Uani 1 d . .
C2 C 0.1730(3) 0.1087(3) 0.8824(2) 0.0224(9) Uani 1 d . .
C3 C 0.3386(3) 0.0828(3) 0.93580(19) 0.0211(9) Uani 1 d . .
C4 C 0.2350(2) 0.2877(3) 0.7973(2) 0.0208(9) Uani 1 d . .
C5 C 0.3920(2) 0.3273(3) 0.85398(19) 0.0189(9) Uani 1 d . .
C6 C 0.0830(2) 0.3171(3) 0.91190(19) 0.0172(9) Uani 1 d . .
C7 C 0.1460(2) 0.3898(3) 1.0307(2) 0.0213(9) Uani 1 d . .
C8 C 0.2661(2) 0.5545(3) 0.74228(18) 0.0150(8) Uani 1 d . .
C9 C 0.3837(2) 0.4817(3) 0.66863(19) 0.0220(9) Uani 1 d . .
C10 C 0.3729(2) 0.5424(3) 0.60148(18) 0.0265(10) Uani 1 d . .
H10A H 0.3167 0.5328 0.5826 0.04 Uiso 1 calc . .
H10B H 0.4112 0.5128 0.5714 0.04 Uiso 1 calc . .
H10C H 0.384 0.6194 0.6083 0.04 Uiso 1 calc . .
C11 C 0.3709(3) 0.3594(3) 0.6590(2) 0.0352(12) Uani 1 d . .
H11A H 0.3787 0.3228 0.7014 0.053 Uiso 1 calc . .
H11B H 0.4106 0.3317 0.6295 0.053 Uiso 1 calc . .
H11C H 0.3153 0.3458 0.6399 0.053 Uiso 1 calc . .
C12 C 0.4673(2) 0.5094(4) 0.7040(2) 0.0375(12) Uani 1 d . .
H12A H 0.4724 0.5879 0.7085 0.056 Uiso 1 calc . .
H12B H 0.5111 0.4819 0.6783 0.056 Uiso 1 calc . .
H12C H 0.4714 0.476 0.7475 0.056 Uiso 1 calc . .
C13 C 0.0776(2) 0.6104(3) 0.69749(19) 0.0202(9) Uani 1 d . .
H13 H 0.0924 0.6492 0.6601 0.024 Uiso 1 calc . .
C14 C 0.0350(2) 0.6538(3) 0.75098(19) 0.0223(9) Uani 1 d . .
H14 H 0.0169 0.7261 0.755 0.027 Uiso 1 calc . .
C15 C 0.0248(2) 0.5684(3) 0.7969(2) 0.0234(10) Uani 1 d . .
H15 H -0.0016 0.5739 0.8366 0.028 Uiso 1 calc . .
C16 C 0.0619(2) 0.4724(3) 0.77204(19) 0.0215(9) Uani 1 d . .
H16 H 0.0646 0.4037 0.7927 0.026 Uiso 1 calc . .
C17 C 0.0936(2) 0.4990(3) 0.71073(18) 0.0180(9) Uani 1 d . .
H17 H 0.1208 0.4508 0.6835 0.022 Uiso 1 calc . .
C18 C 0.2539(2) 0.6261(3) 0.88675(17) 0.0108(8) Uani 1 d . .
C19 C 0.1848(2) 0.7073(3) 0.88624(18) 0.0126(8) Uani 1 d . .
C20 C 0.1880(2) 0.7812(3) 0.83142(19) 0.0135(8) Uani 1 d . .
C21 C 0.2536(2) 0.7716(3) 0.78801(17) 0.0139(8) Uani 1 d . .
C22 C 0.3352(2) 0.7405(3) 0.82255(19) 0.0150(8) Uani 1 d . .
C23 C 0.3379(2) 0.6725(3) 0.87453(18) 0.0130(8) Uani 1 d . .
C24 C 0.1316(2) 0.7358(3) 0.94492(18) 0.0162(9) Uani 1 d . .
C25 C 0.0499(2) 0.7946(3) 0.9214(2) 0.0260(10) Uani 1 d . .
H25A H 0.0181 0.7486 0.8901 0.039 Uiso 1 calc . .
H25B H 0.0626 0.863 0.9002 0.039 Uiso 1 calc . .
H25C H 0.018 0.809 0.9592 0.039 Uiso 1 calc . .
C26 C 0.1854(2) 0.8146(3) 0.98970(19) 0.0250(10) Uani 1 d . .
H26A H 0.1548 0.8371 1.0269 0.037 Uiso 1 calc . .
H26B H 0.1992 0.8783 0.9643 0.037 Uiso 1 calc . .
H26C H 0.2357 0.7778 1.0059 0.037 Uiso 1 calc . .
C27 C 0.1123(3) 0.6347(3) 0.9863(2) 0.0259(10) Uani 1 d . .
H27A H 0.0775 0.585 0.9595 0.039 Uiso 1 calc . .
H27B H 0.0839 0.6571 1.0246 0.039 Uiso 1 calc . .
H27C H 0.1635 0.5982 1.0008 0.039 Uiso 1 calc . .
C28 C 0.2548(2) 0.8499(3) 0.72751(19) 0.0181(9) Uani 1 d . .
C29 C 0.1681(2) 0.8851(3) 0.6997(2) 0.0277(10) Uani 1 d . .
H29A H 0.1359 0.8209 0.6866 0.042 Uiso 1 calc . .
H29B H 0.173 0.9318 0.6615 0.042 Uiso 1 calc . .
H29C H 0.1408 0.9246 0.7334 0.042 Uiso 1 calc . .
C30 C 0.3012(2) 0.9563(3) 0.7497(2) 0.0261(10) Uani 1 d . .
H30A H 0.2995 1.0074 0.713 0.039 Uiso 1 calc . .
H30B H 0.3582 0.9392 0.7634 0.039 Uiso 1 calc . .
H30C H 0.2747 0.9887 0.7864 0.039 Uiso 1 calc . .
C31 C 0.3006(3) 0.7970(3) 0.67141(19) 0.0284(10) Uani 1 d . .
H31A H 0.2682 0.7366 0.6526 0.043 Uiso 1 calc . .
H31B H 0.354 0.7704 0.6891 0.043 Uiso 1 calc . .
H31C H 0.3084 0.8508 0.6373 0.043 Uiso 1 calc . .
C32 C 0.4143(2) 0.6603(3) 0.92464(18) 0.0136(8) Uani 1 d . .
C33 C 0.4884(2) 0.6147(3) 0.8884(2) 0.0213(9) Uani 1 d . .
H33A H 0.537 0.611 0.9191 0.032 Uiso 1 calc . .
H33B H 0.4994 0.6625 0.8518 0.032 Uiso 1 calc . .
H33C H 0.4751 0.5423 0.8716 0.032 Uiso 1 calc . .
C34 C 0.4389(2) 0.7742(3) 0.95340(19) 0.0212(9) Uani 1 d . .
H34A H 0.3938 0.8034 0.977 0.032 Uiso 1 calc . .
H34B H 0.4505 0.8231 0.9176 0.032 Uiso 1 calc . .
H34C H 0.4877 0.7672 0.9836 0.032 Uiso 1 calc . .
C35 C 0.3981(2) 0.5849(3) 0.98257(18) 0.0233(10) Uani 1 d . .
H35A H 0.3508 0.6115 1.0045 0.035 Uiso 1 calc . .
H35B H 0.4463 0.5839 1.0138 0.035 Uiso 1 calc . .
H35C H 0.3869 0.5117 0.9662 0.035 Uiso 1 calc . .
H22 H 0.381(2) 0.780(3) 0.8089(18) 0.028 Uiso 1 d . .
H20 H 0.143(2) 0.834(3) 0.8237(18) 0.028 Uiso 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
Co3 C2 1.785(4) . ?
Co3 C1 1.791(4) . ?
Co3 C3 1.799(4) . ?
Co3 S1 2.1728(11) . ?
Co3 Co2 2.5666(7) . ?
Co3 Co1 2.5817(7) . ?
Mo2 C8 2.061(4) . ?
Mo2 C19 2.223(3) . ?
Mo2 C18 2.262(3) . ?
Mo2 C20 2.271(3) . ?
Mo2 C14 2.299(4) . ?
Mo2 C13 2.323(4) . ?
Mo2 C15 2.327(4) . ?
Mo2 C16 2.355(4) . ?
Mo2 C17 2.360(4) . ?
Mo2 P1 2.3689(10) . ?
Mo2 C21 2.454(3) . ?
Co1 C5 1.759(4) . ?
Co1 C4 1.777(4) . ?
Co1 S1 2.1549(11) . ?
Co1 P1 2.2439(10) . ?
Co1 Co2 2.4120(7) . ?
Co2 C6 1.750(4) . ?
Co2 C7 1.773(4) . ?
Co2 S1 2.1505(11) . ?
Co2 P1 2.2634(10) . ?
P1 C18 1.792(3) . ?
N1 C8 1.162(4) . ?
N1 C9 1.468(4) . ?
O1 C1 1.147(4) . ?
O2 C2 1.141(4) . ?
O3 C3 1.129(4) . ?
O4 C4 1.149(4) . ?
O5 C5 1.150(4) . ?
O6 C6 1.151(4) . ?
O7 C7 1.140(4) . ?
C9 C11 1.508(5) . ?
C9 C12 1.511(5) . ?
C9 C10 1.533(5) . ?
C10 H10A 0.96 . ?
C10 H10B 0.96 . ?
C10 H10C 0.96 . ?
C11 H11A 0.96 . ?
C11 H11B 0.96 . ?
C11 H11C 0.96 . ?
C12 H12A 0.96 . ?
C12 H12B 0.96 . ?
C12 H12C 0.96 . ?
C13 C17 1.397(5) . ?
C13 C14 1.413(5) . ?
C13 H13 0.93 . ?
C14 C15 1.404(5) . ?
C14 H14 0.93 . ?
C15 C16 1.414(5) . ?
C15 H15 0.93 . ?
C16 C17 1.401(5) . ?
C16 H16 0.93 . ?
C17 H17 0.93 . ?
C18 C19 1.484(5) . ?
C18 C23 1.496(5) . ?
C19 C20 1.421(5) . ?
C19 C24 1.541(5) . ?
C20 C21 1.418(5) . ?
C20 H20 0.97(4) . ?
C21 C22 1.486(5) . ?
C21 C28 1.541(5) . ?
C22 C23 1.327(5) . ?
C22 H22 0.94(4) . ?
C23 C32 1.537(5) . ?
C24 C27 1.524(5) . ?
C24 C26 1.535(5) . ?
C24 C25 1.538(5) . ?
C25 H25A 0.96 . ?
C25 H25B 0.96 . ?
C25 H25C 0.96 . ?
C26 H26A 0.96 . ?
C26 H26B 0.96 . ?
C26 H26C 0.96 . ?
C27 H27A 0.96 . ?
C27 H27B 0.96 . ?
C27 H27C 0.96 . ?
C28 C29 1.524(5) . ?
C28 C31 1.527(5) . ?
C28 C30 1.540(5) . ?
C29 H29A 0.96 . ?
C29 H29B 0.96 . ?
C29 H29C 0.96 . ?
C30 H30A 0.96 . ?
C30 H30B 0.96 . ?
C30 H30C 0.96 . ?
C31 H31A 0.96 . ?
C31 H31B 0.96 . ?
C31 H31C 0.96 . ?
C32 C35 1.514(5) . ?
C32 C34 1.538(5) . ?
C32 C33 1.540(5) . ?
C33 H33A 0.96 . ?
C33 H33B 0.96 . ?
C33 H33C 0.96 . ?
C34 H34A 0.96 . ?
C34 H34B 0.96 . ?
C34 H34C 0.96 . ?
C35 H35A 0.96 . ?
C35 H35B 0.96 . ?
C35 H35C 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
C2 Co3 C1 99.59(18) . . ?
C2 Co3 C3 103.37(18) . . ?
C1 Co3 C3 111.39(17) . . ?
C2 Co3 S1 142.25(12) . . ?
C1 Co3 S1 102.40(13) . . ?
C3 Co3 S1 96.67(13) . . ?
C2 Co3 Co2 95.89(12) . . ?
C1 Co3 Co2 92.27(12) . . ?
C3 Co3 Co2 146.04(12) . . ?
S1 Co3 Co2 53.18(3) . . ?
C2 Co3 Co1 93.18(12) . . ?
C1 Co3 Co1 146.87(12) . . ?
C3 Co3 Co1 94.92(12) . . ?
S1 Co3 Co1 53.06(3) . . ?
Co2 Co3 Co1 55.875(18) . . ?
C8 Mo2 C19 121.69(14) . . ?
C8 Mo2 C18 89.36(13) . . ?
C19 Mo2 C18 38.63(12) . . ?
C8 Mo2 C20 110.24(14) . . ?
C19 Mo2 C20 36.86(12) . . ?
C18 Mo2 C20 63.73(12) . . ?
C8 Mo2 C14 127.75(14) . . ?
C19 Mo2 C14 103.66(13) . . ?
C18 Mo2 C14 141.37(13) . . ?
C20 Mo2 C14 90.12(13) . . ?
C8 Mo2 C13 92.38(14) . . ?
C19 Mo2 C13 135.83(13) . . ?
C18 Mo2 C13 172.52(13) . . ?
C20 Mo2 C13 108.89(13) . . ?
C14 Mo2 C13 35.59(13) . . ?
C8 Mo2 C15 138.35(14) . . ?
C19 Mo2 C15 99.13(13) . . ?
C18 Mo2 C15 123.41(13) . . ?
C20 Mo2 C15 107.49(14) . . ?
C14 Mo2 C15 35.31(13) . . ?
C13 Mo2 C15 58.67(13) . . ?
C8 Mo2 C16 105.40(14) . . ?
C19 Mo2 C16 125.87(13) . . ?
C18 Mo2 C16 128.33(13) . . ?
C20 Mo2 C16 142.64(13) . . ?
C14 Mo2 C16 58.51(14) . . ?
C13 Mo2 C16 58.05(13) . . ?
C15 Mo2 C16 35.14(13) . . ?
C8 Mo2 C17 80.88(13) . . ?
C19 Mo2 C17 157.24(13) . . ?
C18 Mo2 C17 152.71(13) . . ?
C20 Mo2 C17 143.55(13) . . ?
C14 Mo2 C17 58.37(13) . . ?
C13 Mo2 C17 34.71(12) . . ?
C15 Mo2 C17 58.11(13) . . ?
C16 Mo2 C17 34.57(12) . . ?
C8 Mo2 P1 86.28(10) . . ?
C19 Mo2 P1 73.28(9) . . ?
C18 Mo2 P1 45.45(9) . . ?
C20 Mo2 P1 107.20(10) . . ?
C14 Mo2 P1 134.10(10) . . ?
C13 Mo2 P1 141.92(10) . . ?
C15 Mo2 P1 98.95(10) . . ?
C16 Mo2 P1 85.63(10) . . ?
C17 Mo2 P1 108.12(10) . . ?
C8 Mo2 C21 76.14(13) . . ?
C19 Mo2 C21 63.02(12) . . ?
C18 Mo2 C21 68.31(12) . . ?
C20 Mo2 C21 34.65(12) . . ?
C14 Mo2 C21 106.69(13) . . ?
C13 Mo2 C21 105.06(13) . . ?
C15 Mo2 C21 136.33(13) . . ?
C16 Mo2 C21 162.90(13) . . ?
C17 Mo2 C21 132.23(12) . . ?
P1 Mo2 C21 111.46(9) . . ?
C5 Co1 C4 101.27(17) . . ?
C5 Co1 S1 99.49(13) . . ?
C4 Co1 S1 151.41(13) . . ?
C5 Co1 P1 118.88(12) . . ?
C4 Co1 P1 93.60(12) . . ?
S1 Co1 P1 93.36(4) . . ?
C5 Co1 Co2 152.66(13) . . ?
C4 Co1 Co2 106.01(12) . . ?
S1 Co1 Co2 55.84(3) . . ?
P1 Co1 Co2 58.04(3) . . ?
C5 Co1 Co3 115.75(12) . . ?
C4 Co1 Co3 99.20(12) . . ?
S1 Co1 Co3 53.70(3) . . ?
P1 Co1 Co3 119.67(3) . . ?
Co2 Co1 Co3 61.75(2) . . ?
C6 Co2 C7 98.56(17) . . ?
C6 Co2 S1 149.77(12) . . ?
C7 Co2 S1 98.44(13) . . ?
C6 Co2 P1 99.83(12) . . ?
C7 Co2 P1 120.17(12) . . ?
S1 Co2 P1 92.93(4) . . ?
C6 Co2 Co1 109.37(12) . . ?
C7 Co2 Co1 152.03(13) . . ?
S1 Co2 Co1 56.01(3) . . ?
P1 Co2 Co1 57.25(3) . . ?
C6 Co2 Co3 96.12(12) . . ?
C7 Co2 Co3 114.29(13) . . ?
S1 Co2 Co3 53.98(3) . . ?
P1 Co2 Co3 119.52(3) . . ?
Co1 Co2 Co3 62.380(19) . . ?
C18 P1 Co1 132.15(12) . . ?
C18 P1 Co2 136.73(12) . . ?
Co1 P1 Co2 64.71(3) . . ?
C18 P1 Mo2 64.11(11) . . ?
Co1 P1 Mo2 130.29(4) . . ?
Co2 P1 Mo2 142.89(5) . . ?
Co2 S1 Co1 68.14(3) . . ?
Co2 S1 Co3 72.83(3) . . ?
Co1 S1 Co3 73.25(4) . . ?
C8 N1 C9 178.0(4) . . ?
O1 C1 Co3 179.1(4) . . ?
O2 C2 Co3 177.6(4) . . ?
O3 C3 Co3 177.2(4) . . ?
O4 C4 Co1 179.4(4) . . ?
O5 C5 Co1 176.2(3) . . ?
O6 C6 Co2 176.3(3) . . ?
O7 C7 Co2 176.6(3) . . ?
N1 C8 Mo2 175.8(3) . . ?
N1 C9 C11 107.6(3) . . ?
N1 C9 C12 107.5(3) . . ?
C11 C9 C12 112.8(4) . . ?
N1 C9 C10 107.8(3) . . ?
C11 C9 C10 110.7(3) . . ?
C12 C9 C10 110.3(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C17 C13 C14 107.9(3) . . ?
C17 C13 Mo2 74.1(2) . . ?
C14 C13 Mo2 71.3(2) . . ?
C17 C13 H13 126 . . ?
C14 C13 H13 126 . . ?
Mo2 C13 H13 120.4 . . ?
C15 C14 C13 108.0(3) . . ?
C15 C14 Mo2 73.4(2) . . ?
C13 C14 Mo2 73.1(2) . . ?
C15 C14 H14 126 . . ?
C13 C14 H14 126 . . ?
Mo2 C14 H14 119.3 . . ?
C14 C15 C16 107.7(3) . . ?
C14 C15 Mo2 71.2(2) . . ?
C16 C15 Mo2 73.5(2) . . ?
C14 C15 H15 126.1 . . ?
C16 C15 H15 126.1 . . ?
Mo2 C15 H15 120.9 . . ?
C17 C16 C15 107.9(4) . . ?
C17 C16 Mo2 72.9(2) . . ?
C15 C16 Mo2 71.3(2) . . ?
C17 C16 H16 126 . . ?
C15 C16 H16 126 . . ?
Mo2 C16 H16 121.5 . . ?
C13 C17 C16 108.4(3) . . ?
C13 C17 Mo2 71.2(2) . . ?
C16 C17 Mo2 72.6(2) . . ?
C13 C17 H17 125.8 . . ?
C16 C17 H17 125.8 . . ?
Mo2 C17 H17 122.1 . . ?
C19 C18 C23 115.5(3) . . ?
C19 C18 P1 113.4(3) . . ?
C23 C18 P1 129.0(3) . . ?
C19 C18 Mo2 69.25(19) . . ?
C23 C18 Mo2 114.7(2) . . ?
P1 C18 Mo2 70.44(12) . . ?
C20 C19 C18 110.9(3) . . ?
C20 C19 C24 120.1(3) . . ?
C18 C19 C24 126.7(3) . . ?
C20 C19 Mo2 73.4(2) . . ?
C18 C19 Mo2 72.11(19) . . ?
C24 C19 Mo2 135.4(2) . . ?
C21 C20 C19 119.5(3) . . ?
C21 C20 Mo2 79.8(2) . . ?
C19 C20 Mo2 69.73(19) . . ?
C21 C20 H20 122(2) . . ?
C19 C20 H20 118(2) . . ?
Mo2 C20 H20 118(2) . . ?
C20 C21 C22 113.8(3) . . ?
C20 C21 C28 118.9(3) . . ?
C22 C21 C28 117.6(3) . . ?
C20 C21 Mo2 65.60(19) . . ?
C22 C21 Mo2 104.8(2) . . ?
C28 C21 Mo2 125.5(2) . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H22 124(2) . . ?
C21 C22 H22 115(2) . . ?
C22 C23 C18 112.5(3) . . ?
C22 C23 C32 123.6(3) . . ?
C18 C23 C32 122.9(3) . . ?
C27 C24 C26 108.1(3) . . ?
C27 C24 C25 109.8(3) . . ?
C26 C24 C25 108.8(3) . . ?
C27 C24 C19 112.3(3) . . ?
C26 C24 C19 105.5(3) . . ?
C25 C24 C19 112.1(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C31 108.8(3) . . ?
C29 C28 C30 106.3(3) . . ?
C31 C28 C30 108.5(3) . . ?
C29 C28 C21 113.5(3) . . ?
C31 C28 C21 110.8(3) . . ?
C30 C28 C21 108.8(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C35 C32 C23 112.8(3) . . ?
C35 C32 C34 107.9(3) . . ?
C23 C32 C34 109.3(3) . . ?
C35 C32 C33 109.0(3) . . ?
C23 C32 C33 109.5(3) . . ?
C34 C32 C33 108.2(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

####################################################################### 
# 
# 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_compound9
_database_code_depnum_ccdc_archive 'CCDC 1058115'
_audit_update_record             
;
2015-04-06 deposited with the CCDC.
2015-05-18 downloaded from the CCDC.
;

_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_moiety         'C34 H39 Co2 Mo2 O6 P S'
_chemical_formula_sum            'C34 H39 Co2 Mo2 O6 P S'
_chemical_formula_weight         916.43
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration unk

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   10.7899(2)
_cell_length_b                   11.8705(2)
_cell_length_c                   31.0457(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3976.38(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10092
_cell_measurement_theta_min      2.8443
_cell_measurement_theta_max      74.5405
_cell_measurement_wavelength     1.54184

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

_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1840
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    12.65
_exptl_absorpt_correction_T_min  0.51953
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'ONYX CCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_number            22218
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.847
_diffrn_reflns_theta_max         74.714
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.965
_reflns_number_total             7864
_reflns_number_gt                6618
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

_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     
'w=1/[σ²(Fo²)+(0.0627P)²+18.1519P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7864
_refine_ls_number_parameters     424
_refine_ls_number_restraints     80
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.058
_refine_ls_wR_factor_ref         0.1537
_refine_ls_wR_factor_gt          0.1467
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 2383 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.032(7)
_refine_diff_density_max         1.91
_refine_diff_density_min         -1.525
_refine_diff_density_rms         0.168

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.003 0.250 0.000 325 91 ' '
2 -0.051 0.750 0.500 325 91 ' '
3 0.131 0.219 0.815 10 1 ' '
4 0.369 0.781 0.315 10 1 ' '
5 0.631 0.281 0.185 10 1 ' '
6 0.869 0.719 0.685 10 1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
;

#----------------------------------------------------------------------------#
#                   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 0.0181 0.0091 '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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
Mo1 Mo 0.93637(10) 0.96875(8) 0.33689(3) 0.0217(2) Uani 1 d . .
Mo2 Mo 0.43252(9) 1.27476(7) 0.36071(3) 0.0187(2) Uani 1 d . .
Co1 Co 0.80108(19) 1.16502(16) 0.32021(6) 0.0194(4) Uani 1 d . .
Co2 Co 0.74094(18) 1.05755(15) 0.38365(6) 0.0196(4) Uani 1 d . .
O1 O 0.7474(11) 0.8838(8) 0.2673(3) 0.043(3) Uani 1 d . .
O2 O 1.0649(10) 1.0831(8) 0.2578(3) 0.035(2) Uani 1 d . .
O3 O 0.6411(10) 1.1199(9) 0.2474(3) 0.041(3) Uani 1 d . .
O4 O 0.9639(8) 1.3329(8) 0.2808(3) 0.032(2) Uani 1 d . .
O5 O 0.7465(10) 0.9876(9) 0.4733(3) 0.040(3) Uani 1 d . .
O6 O 0.5755(10) 0.8794(8) 0.3535(4) 0.042(2) Uani 1 d . .
P1 P 0.6433(3) 1.2163(2) 0.36559(9) 0.0177(6) Uani 1 d . .
S1 S 0.9201(3) 1.1386(2) 0.37600(9) 0.0208(6) Uani 1 d . .
C1 C 0.8134(16) 0.9205(11) 0.2938(4) 0.036(3) Uani 1 d . .
C2 C 1.0146(12) 1.0449(11) 0.2870(4) 0.026(3) Uani 1 d . .
C3 C 0.7039(13) 1.1360(11) 0.2768(4) 0.028(3) Uani 1 d . .
C4 C 0.8967(12) 1.2709(13) 0.2963(4) 0.031(3) Uani 1 d . .
C5 C 0.7424(12) 1.0185(11) 0.4384(5) 0.031(3) Uani 1 d . .
C6 C 0.6410(13) 0.9511(11) 0.3642(4) 0.032(3) Uani 1 d . .
C10 C 0.9425(15) 0.7839(11) 0.3581(5) 0.037(2) Uani 1 d . .
H10 H 0.8734 0.7383 0.3539 0.045 Uiso 1 calc . .
C11 C 0.9711(14) 0.8455(13) 0.3949(5) 0.038(2) Uani 1 d . .
H11 H 0.9239 0.847 0.42 0.046 Uiso 1 calc . .
C12 C 1.0816(14) 0.9049(13) 0.3886(5) 0.041(2) Uani 1 d . .
H12 H 1.1203 0.9528 0.4081 0.049 Uiso 1 calc . .
C13 C 1.1223(14) 0.8782(13) 0.3473(5) 0.039(2) Uani 1 d . .
H13 H 1.1941 0.9057 0.3346 0.046 Uiso 1 calc . .
C14 C 1.0396(13) 0.8042(12) 0.3281(5) 0.039(2) Uani 1 d . .
H14 H 1.0464 0.7736 0.3007 0.046 Uiso 1 calc . .
C15 C 0.4155(12) 1.1080(9) 0.3221(4) 0.027(2) Uani 1 d . .
H15 H 0.4846 1.0695 0.312 0.032 Uiso 1 calc . .
C16 C 0.3600(12) 1.0927(10) 0.3636(5) 0.029(2) Uani 1 d . .
H16 H 0.3868 1.0436 0.385 0.034 Uiso 1 calc . .
C17 C 0.2586(12) 1.1646(11) 0.3659(5) 0.032(2) Uani 1 d . .
H17 H 0.2053 1.1716 0.3893 0.039 Uiso 1 calc . .
C18 C 0.2501(13) 1.2265(12) 0.3262(5) 0.035(2) Uani 1 d . .
H18 H 0.1905 1.2802 0.3194 0.042 Uiso 1 calc . .
C19 C 0.3489(13) 1.1909(10) 0.2991(5) 0.031(2) Uani 1 d . .
H19 H 0.3663 1.2172 0.2716 0.037 Uiso 1 calc . .
C22 C 0.4391(12) 1.4692(9) 0.3524(3) 0.021(2) Uani 1 d . .
H22 H 0.4135 1.5104 0.3285 0.025 Uiso 1 calc . .
C23 C 0.3517(12) 1.4449(9) 0.3850(4) 0.021(2) Uani 1 d . .
C24 C 0.3919(11) 1.3805(11) 0.4209(3) 0.022(3) Uani 1 d . .
H24 H 0.3352 1.366 0.4428 0.026 Uiso 1 calc . .
C25 C 0.5141(12) 1.3370(11) 0.4252(4) 0.021(2) Uani 1 d . .
C26 C 0.5952(10) 1.3548(9) 0.3889(4) 0.017(2) Uani 1 d . .
C27 C 0.5648(12) 1.4333(9) 0.3547(3) 0.020(2) Uani 1 d . .
C28 C 0.2226(12) 1.4984(11) 0.3846(4) 0.028(3) Uani 1 d . .
C29 C 0.1830(12) 1.5333(12) 0.3390(4) 0.029(3) Uani 1 d . .
H29A H 0.1963 1.4717 0.3195 0.044 Uiso 1 calc . .
H29B H 0.2312 1.597 0.3299 0.044 Uiso 1 calc . .
H29C H 0.0967 1.5531 0.3391 0.044 Uiso 1 calc . .
C30 C 0.1228(13) 1.4241(13) 0.4042(5) 0.039(4) Uani 1 d . .
H30A H 0.1193 1.3539 0.3889 0.058 Uiso 1 calc . .
H30B H 0.044 1.4614 0.4022 0.058 Uiso 1 calc . .
H30C H 0.1419 1.41 0.4339 0.058 Uiso 1 calc . .
C31 C 0.2317(15) 1.6066(12) 0.4118(5) 0.040(4) Uani 1 d . .
H31A H 0.1594 1.652 0.4071 0.06 Uiso 1 calc . .
H31B H 0.3042 1.6481 0.4034 0.06 Uiso 1 calc . .
H31C H 0.2374 1.587 0.4417 0.06 Uiso 1 calc . .
C32 C 0.5548(13) 1.2848(11) 0.4686(4) 0.028(3) Uani 1 d . .
C33 C 0.6947(12) 1.2836(12) 0.4722(4) 0.027(3) Uani 1 d . .
H33A H 0.7264 1.3579 0.4669 0.04 Uiso 1 calc . .
H33B H 0.7284 1.2324 0.4513 0.04 Uiso 1 calc . .
H33C H 0.7182 1.2598 0.5006 0.04 Uiso 1 calc . .
C34 C 0.5070(13) 1.3611(14) 0.5051(4) 0.036(3) Uani 1 d . .
H34A H 0.4182 1.365 0.5038 0.055 Uiso 1 calc . .
H34B H 0.5411 1.4353 0.5018 0.055 Uiso 1 calc . .
H34C H 0.5318 1.3304 0.5324 0.055 Uiso 1 calc . .
C35 C 0.4973(13) 1.1687(11) 0.4739(4) 0.028(3) Uani 1 d . .
H35A H 0.5186 1.139 0.5017 0.043 Uiso 1 calc . .
H35B H 0.528 1.1194 0.4519 0.043 Uiso 1 calc . .
H35C H 0.4088 1.1745 0.4716 0.043 Uiso 1 calc . .
C36 C 0.6596(11) 1.4891(10) 0.3245(4) 0.021(2) Uani 1 d . .
C37 C 0.7881(11) 1.4817(10) 0.3446(4) 0.024(3) Uani 1 d . .
H37A H 0.8116 1.404 0.3473 0.035 Uiso 1 calc . .
H37B H 0.7869 1.5162 0.3725 0.035 Uiso 1 calc . .
H37C H 0.8466 1.5201 0.3265 0.035 Uiso 1 calc . .
C38 C 0.6296(13) 1.6179(10) 0.3213(4) 0.029(3) Uani 1 d . .
H38A H 0.6273 1.65 0.3496 0.043 Uiso 1 calc . .
H38B H 0.5505 1.6279 0.3076 0.043 Uiso 1 calc . .
H38C H 0.6925 1.6548 0.3045 0.043 Uiso 1 calc . .
C39 C 0.6519(12) 1.4402(10) 0.2785(4) 0.024(3) Uani 1 d . .
H39A H 0.7129 1.4758 0.2606 0.036 Uiso 1 calc . .
H39B H 0.5708 1.4539 0.2669 0.036 Uiso 1 calc . .
H39C H 0.6671 1.3606 0.2794 0.036 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   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
Mo1 C1 1.969(16) . ?
Mo1 C2 1.982(13) . ?
Mo1 C14 2.264(13) . ?
Mo1 C10 2.292(13) . ?
Mo1 C13 2.299(13) . ?
Mo1 C11 2.351(14) . ?
Mo1 S1 2.360(3) . ?
Mo1 C12 2.368(14) . ?
Mo1 Co2 2.769(2) . ?
Mo1 Co1 2.798(2) . ?
Mo2 C26 2.180(11) . ?
Mo2 C17 2.293(13) . ?
Mo2 C24 2.293(11) . ?
Mo2 C16 2.300(12) . ?
Mo2 C25 2.308(12) . ?
Mo2 C18 2.313(14) . ?
Mo2 C15 2.321(11) . ?
Mo2 C22 2.324(11) . ?
Mo2 C23 2.325(11) . ?
Mo2 C19 2.337(14) . ?
Mo2 C27 2.369(11) . ?
Mo2 P1 2.382(3) . ?
Co1 C3 1.743(13) . ?
Co1 C4 1.787(15) . ?
Co1 S1 2.179(3) . ?
Co1 P1 2.292(3) . ?
Co1 Co2 2.435(3) . ?
Co2 C5 1.761(15) . ?
Co2 C6 1.768(15) . ?
Co2 S1 2.172(4) . ?
Co2 P1 2.231(3) . ?
O1 C1 1.171(17) . ?
O2 C2 1.150(15) . ?
O3 C3 1.151(16) . ?
O4 C4 1.140(16) . ?
O5 C5 1.146(17) . ?
O6 C6 1.156(17) . ?
P1 C26 1.869(12) . ?
C10 C11 1.39(2) . ?
C10 C14 1.42(2) . ?
C10 H10 0.93 . ?
C11 C12 1.40(2) . ?
C11 H11 0.93 . ?
C12 C13 1.39(2) . ?
C12 H12 0.93 . ?
C13 C14 1.39(2) . ?
C13 H13 0.93 . ?
C14 H14 0.93 . ?
C15 C19 1.413(18) . ?
C15 C16 1.430(19) . ?
C15 H15 0.93 . ?
C16 C17 1.389(19) . ?
C16 H16 0.93 . ?
C17 C18 1.44(2) . ?
C17 H17 0.93 . ?
C18 C19 1.42(2) . ?
C18 H18 0.93 . ?
C19 H19 0.93 . ?
C22 C23 1.413(16) . ?
C22 C27 1.424(18) . ?
C22 H22 0.93 . ?
C23 C24 1.419(16) . ?
C23 C28 1.532(17) . ?
C24 C25 1.423(17) . ?
C24 H24 0.93 . ?
C25 C26 1.443(15) . ?
C25 C32 1.546(16) . ?
C26 C27 1.451(15) . ?
C27 C36 1.537(16) . ?
C28 C30 1.519(19) . ?
C28 C29 1.534(18) . ?
C28 C31 1.540(18) . ?
C29 H29A 0.96 . ?
C29 H29B 0.96 . ?
C29 H29C 0.96 . ?
C30 H30A 0.96 . ?
C30 H30B 0.96 . ?
C30 H30C 0.96 . ?
C31 H31A 0.96 . ?
C31 H31B 0.96 . ?
C31 H31C 0.96 . ?
C32 C33 1.514(18) . ?
C32 C35 1.520(18) . ?
C32 C34 1.540(18) . ?
C33 H33A 0.96 . ?
C33 H33B 0.96 . ?
C33 H33C 0.96 . ?
C34 H34A 0.96 . ?
C34 H34B 0.96 . ?
C34 H34C 0.96 . ?
C35 H35A 0.96 . ?
C35 H35B 0.96 . ?
C35 H35C 0.96 . ?
C36 C37 1.521(16) . ?
C36 C39 1.544(17) . ?
C36 C38 1.566(17) . ?
C37 H37A 0.96 . ?
C37 H37B 0.96 . ?
C37 H37C 0.96 . ?
C38 H38A 0.96 . ?
C38 H38B 0.96 . ?
C38 H38C 0.96 . ?
C39 H39A 0.96 . ?
C39 H39B 0.96 . ?
C39 H39C 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 Mo1 C2 83.6(6) . . ?
C1 Mo1 C14 89.9(6) . . ?
C2 Mo1 C14 95.2(5) . . ?
C1 Mo1 C10 86.3(5) . . ?
C2 Mo1 C10 130.5(5) . . ?
C14 Mo1 C10 36.3(5) . . ?
C1 Mo1 C13 123.2(6) . . ?
C2 Mo1 C13 87.3(5) . . ?
C14 Mo1 C13 35.4(5) . . ?
C10 Mo1 C13 59.1(6) . . ?
C1 Mo1 C11 116.6(6) . . ?
C2 Mo1 C11 144.6(5) . . ?
C14 Mo1 C11 58.5(6) . . ?
C10 Mo1 C11 34.9(5) . . ?
C13 Mo1 C11 57.4(5) . . ?
C1 Mo1 S1 123.2(4) . . ?
C2 Mo1 S1 92.5(4) . . ?
C14 Mo1 S1 146.6(4) . . ?
C10 Mo1 S1 132.2(4) . . ?
C13 Mo1 S1 113.1(4) . . ?
C11 Mo1 S1 98.6(4) . . ?
C1 Mo1 C12 144.4(5) . . ?
C2 Mo1 C12 113.2(6) . . ?
C14 Mo1 C12 58.7(5) . . ?
C10 Mo1 C12 58.7(5) . . ?
C13 Mo1 C12 34.6(5) . . ?
C11 Mo1 C12 34.5(5) . . ?
S1 Mo1 C12 88.5(4) . . ?
C1 Mo1 Co2 87.4(4) . . ?
C2 Mo1 Co2 124.1(4) . . ?
C14 Mo1 Co2 140.0(4) . . ?
C10 Mo1 Co2 103.6(4) . . ?
C13 Mo1 Co2 140.2(4) . . ?
C11 Mo1 Co2 87.5(4) . . ?
S1 Mo1 Co2 49.32(9) . . ?
C12 Mo1 Co2 105.7(4) . . ?
C1 Mo1 Co1 76.4(4) . . ?
C2 Mo1 Co1 72.4(4) . . ?
C14 Mo1 Co1 162.3(4) . . ?
C10 Mo1 Co1 149.9(4) . . ?
C13 Mo1 Co1 150.6(4) . . ?
C11 Mo1 Co1 138.0(4) . . ?
S1 Mo1 Co1 49.07(8) . . ?
C12 Mo1 Co1 137.5(4) . . ?
Co2 Mo1 Co1 51.87(6) . . ?
C26 Mo2 C17 151.6(5) . . ?
C26 Mo2 C24 65.7(4) . . ?
C17 Mo2 C24 95.6(5) . . ?
C26 Mo2 C16 131.9(5) . . ?
C17 Mo2 C16 35.2(5) . . ?
C24 Mo2 C16 114.7(5) . . ?
C26 Mo2 C25 37.4(4) . . ?
C17 Mo2 C25 115.7(5) . . ?
C24 Mo2 C25 36.0(4) . . ?
C16 Mo2 C25 113.4(5) . . ?
C26 Mo2 C18 168.3(5) . . ?
C17 Mo2 C18 36.4(5) . . ?
C24 Mo2 C18 110.5(5) . . ?
C16 Mo2 C18 59.7(5) . . ?
C25 Mo2 C18 143.7(5) . . ?
C26 Mo2 C15 130.0(4) . . ?
C17 Mo2 C15 59.0(5) . . ?
C24 Mo2 C15 150.7(5) . . ?
C16 Mo2 C15 36.1(5) . . ?
C25 Mo2 C15 138.6(4) . . ?
C18 Mo2 C15 58.8(5) . . ?
C26 Mo2 C22 65.6(4) . . ?
C17 Mo2 C22 126.8(5) . . ?
C24 Mo2 C22 63.4(4) . . ?
C16 Mo2 C22 161.4(5) . . ?
C25 Mo2 C22 76.5(4) . . ?
C18 Mo2 C22 102.8(5) . . ?
C15 Mo2 C22 142.4(4) . . ?
C26 Mo2 C23 78.1(4) . . ?
C17 Mo2 C23 99.5(5) . . ?
C24 Mo2 C23 35.8(4) . . ?
C16 Mo2 C23 132.5(5) . . ?
C25 Mo2 C23 65.4(4) . . ?
C18 Mo2 C23 92.7(5) . . ?
C15 Mo2 C23 151.5(5) . . ?
C22 Mo2 C23 35.4(4) . . ?
C26 Mo2 C19 145.6(5) . . ?
C17 Mo2 C19 59.9(5) . . ?
C24 Mo2 C19 145.7(5) . . ?
C16 Mo2 C19 60.0(5) . . ?
C25 Mo2 C19 173.3(5) . . ?
C18 Mo2 C19 35.6(5) . . ?
C15 Mo2 C19 35.3(4) . . ?
C22 Mo2 C19 110.1(4) . . ?
C23 Mo2 C19 119.4(4) . . ?
C26 Mo2 C27 36.9(4) . . ?
C17 Mo2 C27 162.1(5) . . ?
C24 Mo2 C27 75.2(4) . . ?
C16 Mo2 C27 162.6(5) . . ?
C25 Mo2 C27 65.5(4) . . ?
C18 Mo2 C27 132.3(5) . . ?
C15 Mo2 C27 133.2(4) . . ?
C22 Mo2 C27 35.3(4) . . ?
C23 Mo2 C27 64.0(4) . . ?
C19 Mo2 C27 120.4(4) . . ?
C26 Mo2 P1 48.1(3) . . ?
C17 Mo2 P1 127.6(4) . . ?
C24 Mo2 P1 106.9(3) . . ?
C16 Mo2 P1 92.8(3) . . ?
C25 Mo2 P1 71.0(3) . . ?
C18 Mo2 P1 140.3(4) . . ?
C15 Mo2 P1 82.0(3) . . ?
C22 Mo2 P1 105.5(3) . . ?
C23 Mo2 P1 126.2(3) . . ?
C19 Mo2 P1 107.3(3) . . ?
C27 Mo2 P1 70.2(3) . . ?
C3 Co1 C4 99.5(6) . . ?
C3 Co1 S1 160.3(5) . . ?
C4 Co1 S1 95.2(4) . . ?
C3 Co1 P1 94.6(5) . . ?
C4 Co1 P1 119.8(5) . . ?
S1 Co1 P1 89.27(12) . . ?
C3 Co1 Co2 111.2(5) . . ?
C4 Co1 Co2 149.1(4) . . ?
S1 Co1 Co2 55.84(10) . . ?
P1 Co1 Co2 56.22(9) . . ?
C3 Co1 Mo1 107.0(4) . . ?
C4 Co1 Mo1 111.2(4) . . ?
S1 Co1 Mo1 54.94(8) . . ?
P1 Co1 Mo1 119.67(11) . . ?
Co2 Co1 Mo1 63.45(7) . . ?
C5 Co2 C6 98.4(6) . . ?
C5 Co2 S1 102.4(4) . . ?
C6 Co2 S1 145.3(4) . . ?
C5 Co2 P1 118.0(5) . . ?
C6 Co2 P1 103.3(4) . . ?
S1 Co2 P1 91.06(12) . . ?
C5 Co2 Co1 156.3(4) . . ?
C6 Co2 Co1 105.1(4) . . ?
S1 Co2 Co1 56.10(10) . . ?
P1 Co2 Co1 58.66(10) . . ?
C5 Co2 Mo1 113.5(5) . . ?
C6 Co2 Mo1 90.8(4) . . ?
S1 Co2 Mo1 55.50(8) . . ?
P1 Co2 Mo1 123.34(11) . . ?
Co1 Co2 Mo1 64.68(7) . . ?
C26 P1 Co2 141.0(4) . . ?
C26 P1 Co1 132.6(4) . . ?
Co2 P1 Co1 65.12(10) . . ?
C26 P1 Mo2 60.3(3) . . ?
Co2 P1 Mo2 135.47(15) . . ?
Co1 P1 Mo2 138.35(14) . . ?
Co2 S1 Co1 68.06(12) . . ?
Co2 S1 Mo1 75.17(10) . . ?
Co1 S1 Mo1 75.98(10) . . ?
O1 C1 Mo1 174.0(12) . . ?
O2 C2 Mo1 175.5(11) . . ?
O3 C3 Co1 177.8(13) . . ?
O4 C4 Co1 175.2(12) . . ?
O5 C5 Co2 176.3(13) . . ?
O6 C6 Co2 176.7(12) . . ?
C11 C10 C14 106.6(14) . . ?
C11 C10 Mo1 74.9(8) . . ?
C14 C10 Mo1 70.8(8) . . ?
C11 C10 H10 126.7 . . ?
C14 C10 H10 126.7 . . ?
Mo1 C10 H10 119.6 . . ?
C10 C11 C12 109.8(15) . . ?
C10 C11 Mo1 70.2(8) . . ?
C12 C11 Mo1 73.4(8) . . ?
C10 C11 H11 125.1 . . ?
C12 C11 H11 125.1 . . ?
Mo1 C11 H11 122.8 . . ?
C13 C12 C11 106.4(15) . . ?
C13 C12 Mo1 70.0(8) . . ?
C11 C12 Mo1 72.1(8) . . ?
C13 C12 H12 126.8 . . ?
C11 C12 H12 126.8 . . ?
Mo1 C12 H12 122.9 . . ?
C14 C13 C12 109.8(15) . . ?
C14 C13 Mo1 71.0(8) . . ?
C12 C13 Mo1 75.4(8) . . ?
C14 C13 H13 125.1 . . ?
C12 C13 H13 125.1 . . ?
Mo1 C13 H13 120.2 . . ?
C13 C14 C10 107.5(14) . . ?
C13 C14 Mo1 73.7(8) . . ?
C10 C14 Mo1 72.9(8) . . ?
C13 C14 H14 126.3 . . ?
C10 C14 H14 126.3 . . ?
Mo1 C14 H14 119.1 . . ?
C19 C15 C16 109.3(12) . . ?
C19 C15 Mo2 73.0(7) . . ?
C16 C15 Mo2 71.2(7) . . ?
C19 C15 H15 125.4 . . ?
C16 C15 H15 125.4 . . ?
Mo2 C15 H15 122.1 . . ?
C17 C16 C15 107.4(13) . . ?
C17 C16 Mo2 72.1(7) . . ?
C15 C16 Mo2 72.7(7) . . ?
C17 C16 H16 126.3 . . ?
C15 C16 H16 126.3 . . ?
Mo2 C16 H16 120.7 . . ?
C16 C17 C18 108.5(13) . . ?
C16 C17 Mo2 72.7(7) . . ?
C18 C17 Mo2 72.6(8) . . ?
C16 C17 H17 125.7 . . ?
C18 C17 H17 125.7 . . ?
Mo2 C17 H17 120.7 . . ?
C19 C18 C17 107.9(12) . . ?
C19 C18 Mo2 73.1(8) . . ?
C17 C18 Mo2 71.0(8) . . ?
C19 C18 H18 126 . . ?
C17 C18 H18 126 . . ?
Mo2 C18 H18 121.6 . . ?
C15 C19 C18 106.8(13) . . ?
C15 C19 Mo2 71.7(8) . . ?
C18 C19 Mo2 71.3(8) . . ?
C15 C19 H19 126.6 . . ?
C18 C19 H19 126.6 . . ?
Mo2 C19 H19 122.2 . . ?
C23 C22 C27 122.6(10) . . ?
C23 C22 Mo2 72.4(6) . . ?
C27 C22 Mo2 74.1(6) . . ?
C23 C22 H22 118.7 . . ?
C27 C22 H22 118.7 . . ?
Mo2 C22 H22 126.9 . . ?
C22 C23 C24 118.0(11) . . ?
C22 C23 C28 121.1(10) . . ?
C24 C23 C28 120.5(11) . . ?
C22 C23 Mo2 72.3(6) . . ?
C24 C23 Mo2 70.9(6) . . ?
C28 C23 Mo2 134.3(8) . . ?
C23 C24 C25 123.5(11) . . ?
C23 C24 Mo2 73.3(6) . . ?
C25 C24 Mo2 72.6(7) . . ?
C23 C24 H24 118.2 . . ?
C25 C24 H24 118.2 . . ?
Mo2 C24 H24 128.3 . . ?
C24 C25 C26 115.9(10) . . ?
C24 C25 C32 119.4(10) . . ?
C26 C25 C32 124.5(11) . . ?
C24 C25 Mo2 71.4(7) . . ?
C26 C25 Mo2 66.5(6) . . ?
C32 C25 Mo2 137.4(9) . . ?
C25 C26 C27 121.9(10) . . ?
C25 C26 P1 110.0(8) . . ?
C27 C26 P1 110.1(8) . . ?
C25 C26 Mo2 76.2(7) . . ?
C27 C26 Mo2 78.7(7) . . ?
P1 C26 Mo2 71.6(4) . . ?
C22 C27 C26 116.4(10) . . ?
C22 C27 C36 118.4(10) . . ?
C26 C27 C36 124.9(11) . . ?
C22 C27 Mo2 70.6(7) . . ?
C26 C27 Mo2 64.4(6) . . ?
C36 C27 Mo2 142.3(8) . . ?
C30 C28 C23 113.6(11) . . ?
C30 C28 C29 109.2(12) . . ?
C23 C28 C29 111.9(11) . . ?
C30 C28 C31 108.1(12) . . ?
C23 C28 C31 106.4(11) . . ?
C29 C28 C31 107.3(11) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C35 113.0(11) . . ?
C33 C32 C34 106.6(11) . . ?
C35 C32 C34 108.4(11) . . ?
C33 C32 C25 110.6(10) . . ?
C35 C32 C25 110.0(11) . . ?
C34 C32 C25 108.1(11) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C27 109.4(10) . . ?
C37 C36 C39 113.9(10) . . ?
C27 C36 C39 111.4(10) . . ?
C37 C36 C38 105.8(10) . . ?
C27 C36 C38 108.8(10) . . ?
C39 C36 C38 107.2(10) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

####################################################################### 
# 
# 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_CCDC_1058116
_database_code_depnum_ccdc_archive 'CCDC 1058116'
_audit_update_record             
;
2015-04-14 deposited with the CCDC.
2015-05-18 downloaded from the CCDC.
;

_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_moiety         'C32 H12 B F24, C35 H44 Co3 Mo N O7 P S'
_chemical_formula_sum            'C67 H56 B Co3 F24 Mo N O7 P S'
_chemical_formula_weight         1789.69
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration unk

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_Int_Tables_number      33
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   26.9844(4)
_cell_length_b                   17.4241(2)
_cell_length_c                   15.8536(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7454.03(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    123.00(10)
_cell_measurement_reflns_used    7887
_cell_measurement_theta_min      3.0165
_cell_measurement_theta_max      74.6353
_cell_measurement_wavelength     1.54184

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

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3584
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    7.942
_exptl_absorpt_correction_T_min  0.31210
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

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

_diffrn_ambient_temperature      123.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'ONYX CCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_number            18040
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.019
_diffrn_reflns_theta_max         74.809
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.722
_diffrn_reflns_point_group_measured_fraction_max 0.686
_reflns_number_total             10511
_reflns_number_gt                8522
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

_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     
'w=1/[σ²(Fo²)+(0.1544P)²+11.0752P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10511
_refine_ls_number_parameters     948
_refine_ls_number_restraints     11
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0799
_refine_ls_wR_factor_ref         0.2309
_refine_ls_wR_factor_gt          0.214
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.012(8)
_refine_diff_density_max         3.932
_refine_diff_density_min         -1.287
_refine_diff_density_rms         0.136

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.068 1.054 0.151 117 42 ' '
2 0.568 0.446 0.151 117 42 ' '
3 0.170 0.248 0.109 14 2 ' '
4 0.670 0.252 0.109 13 2 ' '
5 0.432 0.554 0.651 117 42 ' '
6 0.932 0.946 0.651 118 42 ' '
7 0.329 0.748 0.609 13 2 ' '
8 0.829 0.752 0.609 13 2 ' '
_platon_squeeze_details          
;
;

#----------------------------------------------------------------------------#
#                   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 0.0181 0.0091 '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'
B B 0.009 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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
Mo1 Mo 0.13122(3) 0.65602(4) 0.76021(7) 0.0313(2) Uani 1 d . .
Co1 Co 0.05474(9) 0.73347(15) 1.13517(14) 0.0458(5) Uani 1 d . .
Co2 Co 0.04855(7) 0.73695(12) 0.97486(13) 0.0363(4) Uani 1 d . .
Co3 Co 0.12537(8) 0.69385(12) 1.03634(14) 0.0398(5) Uani 1 d . .
P1 P 0.11475(11) 0.71163(19) 0.9007(2) 0.0332(6) Uani 1 d . .
S1 S 0.09687(12) 0.80881(19) 1.0525(2) 0.0444(7) Uani 1 d . .
N1 N 0.0125(5) 0.6653(7) 0.7393(8) 0.053(3) Uani 1 d . .
O1 O -0.0262(5) 0.8430(10) 1.1683(10) 0.089(5) Uani 1 d . .
O2 O 0.0038(7) 0.5878(10) 1.1429(10) 0.099(6) Uani 1 d . .
O3 O 0.1186(5) 0.7324(7) 1.2857(8) 0.061(3) Uani 1 d . .
O4 O -0.0052(4) 0.5966(6) 0.9346(9) 0.060(3) Uani 1 d . .
O5 O -0.0156(5) 0.8555(7) 0.9017(11) 0.077(4) Uani 1 d . .
O6 O 0.2250(4) 0.7147(8) 1.1054(9) 0.072(3) Uani 1 d . .
O7 O 0.1041(5) 0.5285(7) 1.0430(12) 0.085(4) Uani 1 d . .
C1 C 0.0051(6) 0.7956(11) 1.1565(12) 0.061(4) Uani 1 d . .
C2 C 0.0226(8) 0.6473(11) 1.1410(12) 0.067(5) Uani 1 d . .
C3 C 0.0930(6) 0.7351(9) 1.2290(10) 0.051(4) Uani 1 d . .
C4 C 0.0157(5) 0.6513(7) 0.9533(9) 0.041(3) Uiso 1 d . .
C5 C 0.0101(5) 0.8085(9) 0.9317(10) 0.048(3) Uani 1 d . .
C6 C 0.1871(6) 0.7059(10) 1.0809(11) 0.057(4) Uani 1 d . .
C7 C 0.1135(6) 0.5922(10) 1.0425(12) 0.059(4) Uani 1 d . .
C8 C 0.0531(3) 0.6653(7) 0.7485(9) 0.035(3) Uani 1 d . .
C9 C -0.0392(6) 0.6617(10) 0.7116(13) 0.060(4) Uani 1 d . .
C10 C -0.0707(7) 0.7205(12) 0.7678(15) 0.078(6) Uani 1 d . .
H10A H -0.0696 0.7047 0.8258 0.117 Uiso 1 calc . .
H10B H -0.1044 0.721 0.7488 0.117 Uiso 1 calc . .
H10C H -0.0569 0.7711 0.7626 0.117 Uiso 1 calc . .
C11 C -0.0415(9) 0.693(3) 0.6230(14) 0.149(16) Uani 1 d . .
H11A H -0.0751 0.691 0.6032 0.223 Uiso 1 calc . .
H11B H -0.03 0.7449 0.6226 0.223 Uiso 1 calc . .
H11C H -0.0209 0.6621 0.5869 0.223 Uiso 1 calc . .
C12 C -0.0583(8) 0.5835(14) 0.718(3) 0.17(2) Uani 1 d . .
H12A H -0.0468 0.5539 0.671 0.261 Uiso 1 calc . .
H12B H -0.0938 0.5847 0.7182 0.261 Uiso 1 calc . .
H12C H -0.0467 0.5607 0.7696 0.261 Uiso 1 calc . .
C13 C 0.1529(6) 0.5442(7) 0.6833(11) 0.048(3) Uani 1 d . .
H13 H 0.1587 0.545 0.6255 0.058 Uiso 1 calc . .
C14 C 0.1883(5) 0.5557(6) 0.7459(10) 0.044(3) Uani 1 d . .
H14 H 0.2218 0.5652 0.737 0.053 Uiso 1 calc . .
C15 C 0.1642(6) 0.5505(8) 0.8261(10) 0.048(3) Uani 1 d . .
H15 H 0.1795 0.5548 0.8785 0.058 Uiso 1 calc . .
C16 C 0.1123(7) 0.5373(8) 0.8121(12) 0.059(4) Uani 1 d . .
H16 H 0.0874 0.5335 0.8524 0.07 Uiso 1 calc . .
C17 C 0.1074(6) 0.5313(8) 0.7215(11) 0.051(4) Uani 1 d . .
H17 H 0.0781 0.5204 0.6931 0.062 Uiso 1 calc . .
C18 C 0.1398(4) 0.7690(6) 0.8283(7) 0.038(3) Uani 1 d . .
C19 C 0.1128(4) 0.8151(4) 0.7612(6) 0.031(2) Uiso 1 d . .
H19 H 0.0791 0.8096 0.7835 0.037 Uiso 1 calc . .
C20 C 0.1049(5) 0.7759(6) 0.6775(7) 0.038(3) Uiso 1 d . .
H20 H 0.0748 0.7731 0.649 0.045 Uiso 1 calc . .
C21 C 0.1497(5) 0.7443(7) 0.6488(7) 0.036(3) Uani 1 d . .
C22 C 0.1895(4) 0.7374(6) 0.7020(8) 0.028(2) Uani 1 d . .
H22 H 0.2197 0.7234 0.6783 0.034 Uiso 1 calc . .
C23 C 0.1880(4) 0.7500(6) 0.7909(7) 0.027(2) Uani 1 d . .
C24 C 0.1164(5) 0.9045(4) 0.7648(9) 0.038(3) Uani 1 d . .
C25 C 0.1152(6) 0.9404(7) 0.8517(10) 0.048(3) Uani 1 d . .
H25A H 0.1397 0.9164 0.8868 0.071 Uiso 1 calc . .
H25B H 0.083 0.9332 0.8761 0.071 Uiso 1 calc . .
H25C H 0.1222 0.9942 0.8473 0.071 Uiso 1 calc . .
C26 C 0.1648(5) 0.9266(7) 0.7235(10) 0.042(3) Uani 1 d . .
H26A H 0.17 0.9808 0.7296 0.063 Uiso 1 calc . .
H26B H 0.1636 0.9138 0.6646 0.063 Uiso 1 calc . .
H26C H 0.1915 0.8993 0.7499 0.063 Uiso 1 calc . .
C27 C 0.0743(5) 0.9467(8) 0.7134(11) 0.049(3) Uani 1 d . .
H27A H 0.0791 1.0012 0.7169 0.073 Uiso 1 calc . .
H27B H 0.0426 0.9336 0.7366 0.073 Uiso 1 calc . .
H27C H 0.0757 0.931 0.6554 0.073 Uiso 1 calc . .
C28 C 0.1498(4) 0.7293(7) 0.5523(9) 0.037(3) Uani 1 d . .
C29 C 0.1428(6) 0.8063(9) 0.5091(10) 0.049(3) Uani 1 d . .
H29A H 0.1705 0.8388 0.5214 0.074 Uiso 1 calc . .
H29B H 0.1129 0.8299 0.5293 0.074 Uiso 1 calc . .
H29C H 0.1404 0.7987 0.4493 0.074 Uiso 1 calc . .
C30 C 0.1974(5) 0.6935(8) 0.5256(9) 0.045(3) Uani 1 d . .
H30A H 0.1972 0.6859 0.4656 0.068 Uiso 1 calc . .
H30B H 0.2014 0.6449 0.5533 0.068 Uiso 1 calc . .
H30C H 0.2245 0.7267 0.5405 0.068 Uiso 1 calc . .
C31 C 0.1061(5) 0.6784(10) 0.5274(9) 0.052(3) Uani 1 d . .
H31A H 0.1062 0.6707 0.4674 0.078 Uiso 1 calc . .
H31B H 0.0757 0.7028 0.5438 0.078 Uiso 1 calc . .
H31C H 0.1089 0.6297 0.5554 0.078 Uiso 1 calc . .
C32 C 0.2354(4) 0.7511(7) 0.8472(9) 0.037(3) Uani 1 d . .
C33 C 0.2325(5) 0.8172(7) 0.9079(10) 0.043(3) Uani 1 d . .
H33A H 0.2038 0.8114 0.943 0.065 Uiso 1 calc . .
H33B H 0.2302 0.8644 0.877 0.065 Uiso 1 calc . .
H33C H 0.2617 0.8179 0.9425 0.065 Uiso 1 calc . .
C34 C 0.2464(5) 0.6748(8) 0.8944(10) 0.045(3) Uani 1 d . .
H34A H 0.2751 0.6812 0.9295 0.068 Uiso 1 calc . .
H34B H 0.2524 0.6348 0.8541 0.068 Uiso 1 calc . .
H34C H 0.2184 0.6613 0.9288 0.068 Uiso 1 calc . .
C35 C 0.2813(5) 0.7687(10) 0.7891(10) 0.052(4) Uani 1 d . .
H35A H 0.3105 0.7738 0.8233 0.077 Uiso 1 calc . .
H35B H 0.2757 0.8156 0.7589 0.077 Uiso 1 calc . .
H35C H 0.2858 0.7274 0.7498 0.077 Uiso 1 calc . .
B1 B 0.1598(5) 0.2333(8) 0.8024(9) 0.032(3) Uani 1 d . .
C61 C 0.1020(4) 0.2374(7) 0.8387(7) 0.030(2) Uani 1 d . .
C62 C 0.0775(4) 0.3089(6) 0.8463(7) 0.031(2) Uani 1 d . .
H62 H 0.0955 0.3535 0.8361 0.037 Uiso 1 calc . .
C63 C 0.0283(5) 0.3155(8) 0.8682(9) 0.039(3) Uani 1 d . .
C64 C 0.0003(5) 0.2503(7) 0.8833(9) 0.037(3) Uani 1 d . .
H64 H -0.0329 0.2539 0.8984 0.045 Uiso 1 calc . .
C65 C 0.0234(5) 0.1791(8) 0.8753(10) 0.044(3) Uani 1 d . .
C66 C 0.0730(5) 0.1722(7) 0.8531(8) 0.035(3) Uani 1 d . .
H66 H 0.0871 0.1237 0.8478 0.042 Uiso 1 calc . .
C67 C 0.0039(5) 0.3930(8) 0.8780(12) 0.052(4) Uani 1 d . .
F1 F 0.0168(7) 0.4379(11) 0.8109(14) 0.042(5) Uiso 0.5 d A 1
F2 F 0.0306(7) 0.4355(10) 0.9431(12) 0.056(4) Uiso 0.5 d A 1
F3 F -0.0382(7) 0.3969(11) 0.8959(16) 0.059(4) Uiso 0.5 d A 1
F1B F 0.0210(10) 0.4479(14) 0.8331(18) 0.061(7) Uiso 0.5 d A 2
F2B F 0.0003(8) 0.4133(11) 0.9544(14) 0.063(5) Uiso 0.5 d A 2
F3B F -0.0458(5) 0.3881(8) 0.8512(11) 0.035(3) Uiso 0.5 d A 2
C68 C -0.0077(5) 0.1101(8) 0.8891(16) 0.066(5) Uani 1 d . .
F4 F -0.0284(5) 0.1110(6) 0.9692(11) 0.103(5) Uani 1 d . .
F5 F 0.0155(3) 0.0447(5) 0.8840(10) 0.080(4) Uani 1 d . .
F6 F -0.0487(5) 0.1089(8) 0.8461(15) 0.130(8) Uani 1 d . .
C71 C 0.1525(4) 0.2327(7) 0.7011(8) 0.029(2) Uani 1 d . .
C72 C 0.1479(4) 0.1631(7) 0.6533(8) 0.034(2) Uani 1 d . .
H72 H 0.1511 0.116 0.6805 0.041 Uiso 1 calc . .
C73 C 0.1386(4) 0.1649(6) 0.5660(7) 0.030(2) Uani 1 d . .
C74 C 0.1331(4) 0.2322(6) 0.5228(8) 0.033(2) Uani 1 d . .
H74 H 0.1264 0.232 0.4653 0.039 Uiso 1 calc . .
C75 C 0.1378(4) 0.3023(6) 0.5673(7) 0.031(2) Uani 1 d . .
C76 C 0.1478(4) 0.3000(6) 0.6541(8) 0.031(2) Uani 1 d . .
H76 H 0.1515 0.3465 0.6822 0.038 Uiso 1 calc . .
C77 C 0.1342(5) 0.0883(8) 0.5214(8) 0.041(3) Uani 1 d . .
F7 F 0.1705(4) 0.0422(5) 0.5379(7) 0.076(3) Uani 1 d . .
F8 F 0.0916(4) 0.0524(5) 0.5398(7) 0.071(3) Uani 1 d . .
F9 F 0.1338(4) 0.0972(5) 0.4371(5) 0.058(2) Uani 1 d . .
C78 C 0.1337(4) 0.3755(7) 0.5237(8) 0.035(2) Uani 1 d . .
F10 F 0.0956(3) 0.4191(5) 0.5527(7) 0.056(2) Uani 1 d . .
F11 F 0.1732(3) 0.4203(4) 0.5338(5) 0.0457(18) Uani 1 d . .
F12 F 0.1260(4) 0.3698(5) 0.4400(5) 0.056(2) Uani 1 d . .
C81 C 0.1895(4) 0.1574(7) 0.8382(8) 0.033(2) Uani 1 d . .
C82 C 0.2301(4) 0.1274(6) 0.7940(7) 0.031(2) Uani 1 d . .
H82 H 0.2372 0.1457 0.7402 0.038 Uiso 1 calc . .
C83 C 0.2605(4) 0.0704(6) 0.8293(7) 0.030(2) Uani 1 d . .
C84 C 0.2502(5) 0.0414(7) 0.9090(8) 0.034(2) Uani 1 d . .
H84 H 0.2702 0.0032 0.9317 0.041 Uiso 1 calc . .
C85 C 0.2110(5) 0.0687(7) 0.9540(8) 0.036(3) Uani 1 d . .
C86 C 0.1809(4) 0.1291(7) 0.9189(8) 0.034(2) Uani 1 d . .
H86 H 0.1551 0.1495 0.9508 0.041 Uiso 1 calc . .
C87 C 0.3048(5) 0.0402(7) 0.7814(8) 0.038(3) Uani 1 d . .
F13 F 0.3014(4) -0.0345(5) 0.7646(10) 0.082(3) Uani 1 d . .
F14 F 0.3135(4) 0.0750(6) 0.7108(7) 0.070(3) Uani 1 d . .
F15 F 0.3458(4) 0.0461(8) 0.8266(8) 0.089(4) Uani 1 d . .
C88 C 0.2013(5) 0.0409(8) 1.0402(9) 0.044(3) Uani 1 d . .
F16 F 0.1620(5) -0.0027(9) 1.0439(8) 0.116(6) Uani 1 d . .
F17 F 0.2381(4) 0.0085(9) 1.0765(7) 0.099(5) Uani 1 d . .
F18 F 0.1906(7) 0.0958(8) 1.0949(7) 0.117(6) Uani 1 d . .
C91 C 0.1928(4) 0.3040(7) 0.8380(8) 0.032(2) Uani 1 d . .
C92 C 0.2338(4) 0.3336(6) 0.7925(7) 0.032(2) Uani 1 d . .
H92 H 0.2402 0.3155 0.7384 0.038 Uiso 1 calc . .
C93 C 0.2644(4) 0.3888(6) 0.8269(8) 0.032(2) Uani 1 d . .
C94 C 0.2567(5) 0.4160(7) 0.9070(8) 0.037(3) Uani 1 d . .
H94 H 0.2777 0.4529 0.9296 0.045 Uiso 1 calc . .
C95 C 0.2174(4) 0.3883(6) 0.9540(7) 0.031(2) Uani 1 d . .
C96 C 0.1866(4) 0.3328(7) 0.9188(7) 0.031(2) Uani 1 d . .
H96 H 0.1606 0.3141 0.9512 0.037 Uiso 1 calc . .
C97 C 0.3083(4) 0.4200(6) 0.7763(9) 0.039(3) Uani 1 d . .
F19 F 0.3037(3) 0.4945(4) 0.7609(9) 0.065(2) Uani 1 d . .
F20 F 0.3148(4) 0.3842(6) 0.7037(6) 0.066(3) Uani 1 d . .
F21 F 0.3503(3) 0.4125(6) 0.8183(7) 0.066(3) Uani 1 d . .
C98 C 0.2105(5) 0.4139(8) 1.0428(10) 0.048(3) Uani 1 d . .
F22 F 0.1671(3) 0.3975(6) 1.0742(6) 0.060(2) Uani 1 d . .
F23 F 0.2147(4) 0.4912(6) 1.0486(8) 0.083(3) Uani 1 d . .
F24 F 0.2443(4) 0.3835(10) 1.0946(7) 0.106(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
Mo1 C8 2.121(9) . ?
Mo1 C18 2.258(11) . ?
Mo1 C16 2.284(15) . ?
Mo1 C15 2.295(13) . ?
Mo1 C23 2.295(10) . ?
Mo1 C22 2.309(11) . ?
Mo1 C14 2.341(10) . ?
Mo1 C17 2.348(14) . ?
Mo1 C13 2.371(13) . ?
Mo1 C21 2.395(12) . ?
Mo1 P1 2.469(3) . ?
Mo1 C20 2.567(12) . ?
Co1 C2 1.736(19) . ?
Co1 C1 1.754(16) . ?
Co1 C3 1.812(19) . ?
Co1 S1 2.175(4) . ?
Co1 Co2 2.548(3) . ?
Co1 Co3 2.562(3) . ?
Co2 C5 1.761(16) . ?
Co2 C4 1.768(13) . ?
Co2 P1 2.184(4) . ?
Co2 S1 2.187(4) . ?
Co2 Co3 2.411(3) . ?
Co3 C7 1.802(17) . ?
Co3 C6 1.822(15) . ?
Co3 S1 2.161(4) . ?
Co3 P1 2.192(4) . ?
P1 C18 1.666(12) . ?
N1 C8 1.105(16) . ?
N1 C9 1.465(19) . ?
O1 C1 1.20(2) . ?
O2 C2 1.16(2) . ?
O3 C3 1.13(2) . ?
O4 C4 1.147(17) . ?
O5 C5 1.173(19) . ?
O6 C6 1.105(19) . ?
O7 C7 1.14(2) . ?
C9 C12 1.46(3) . ?
C9 C11 1.51(3) . ?
C9 C10 1.60(3) . ?
C10 H10A 0.96 . ?
C10 H10B 0.96 . ?
C10 H10C 0.96 . ?
C11 H11A 0.96 . ?
C11 H11B 0.96 . ?
C11 H11C 0.96 . ?
C12 H12A 0.96 . ?
C12 H12B 0.96 . ?
C12 H12C 0.96 . ?
C13 C17 1.39(2) . ?
C13 C14 1.39(2) . ?
C13 H13 0.93 . ?
C14 C15 1.43(2) . ?
C14 H14 0.93 . ?
C15 C16 1.44(3) . ?
C15 H15 0.93 . ?
C16 C17 1.45(2) . ?
C16 H16 0.93 . ?
C17 H17 0.93 . ?
C18 C23 1.468(16) . ?
C18 C19 1.518(6) . ?
C19 C20 1.508(6) . ?
C19 C24 1.562(6) . ?
C19 H19 0.98 . ?
C20 C21 1.402(18) . ?
C20 H20 0.93 . ?
C21 C22 1.371(18) . ?
C21 C28 1.552(17) . ?
C22 C23 1.427(17) . ?
C22 H22 0.93 . ?
C23 C32 1.561(14) . ?
C24 C25 1.513(19) . ?
C24 C26 1.510(18) . ?
C24 C27 1.580(19) . ?
C25 H25A 0.96 . ?
C25 H25B 0.96 . ?
C25 H25C 0.96 . ?
C26 H26A 0.96 . ?
C26 H26B 0.96 . ?
C26 H26C 0.96 . ?
C27 H27A 0.96 . ?
C27 H27B 0.96 . ?
C27 H27C 0.96 . ?
C28 C30 1.491(18) . ?
C28 C29 1.52(2) . ?
C28 C31 1.53(2) . ?
C29 H29A 0.96 . ?
C29 H29B 0.96 . ?
C29 H29C 0.96 . ?
C30 H30A 0.96 . ?
C30 H30B 0.96 . ?
C30 H30C 0.96 . ?
C31 H31A 0.96 . ?
C31 H31B 0.96 . ?
C31 H31C 0.96 . ?
C32 C33 1.503(18) . ?
C32 C34 1.554(19) . ?
C32 C35 1.573(19) . ?
C33 H33A 0.96 . ?
C33 H33B 0.96 . ?
C33 H33C 0.96 . ?
C34 H34A 0.96 . ?
C34 H34B 0.96 . ?
C34 H34C 0.96 . ?
C35 H35A 0.96 . ?
C35 H35B 0.96 . ?
C35 H35C 0.96 . ?
B1 C71 1.619(18) . ?
B1 C91 1.620(18) . ?
B1 C81 1.647(19) . ?
B1 C61 1.665(18) . ?
C61 C66 1.398(17) . ?
C61 C62 1.415(17) . ?
C62 C63 1.378(17) . ?
C62 H62 0.93 . ?
C63 C64 1.385(18) . ?
C63 C67 1.510(19) . ?
C64 C65 1.394(19) . ?
C64 H64 0.93 . ?
C65 C66 1.389(18) . ?
C65 C68 1.483(19) . ?
C66 H66 0.93 . ?
C67 F3 1.17(2) . ?
C67 F2B 1.27(3) . ?
C67 F1B 1.28(3) . ?
C67 F1 1.37(3) . ?
C67 F3B 1.41(2) . ?
C67 F2 1.46(3) . ?
C68 F6 1.30(2) . ?
C68 F5 1.302(16) . ?
C68 F4 1.39(3) . ?
C71 C76 1.395(17) . ?
C71 C72 1.436(17) . ?
C72 C73 1.406(17) . ?
C72 H72 0.93 . ?
C73 C74 1.367(17) . ?
C73 C77 1.516(16) . ?
C74 C75 1.417(16) . ?
C74 H74 0.93 . ?
C75 C76 1.402(17) . ?
C75 C78 1.455(18) . ?
C76 H76 0.93 . ?
C77 F7 1.293(16) . ?
C77 F8 1.340(16) . ?
C77 F9 1.345(16) . ?
C78 F11 1.329(14) . ?
C78 F12 1.347(15) . ?
C78 F10 1.357(14) . ?
C81 C86 1.390(18) . ?
C81 C82 1.403(16) . ?
C82 C83 1.403(16) . ?
C82 H82 0.93 . ?
C83 C84 1.388(17) . ?
C83 C87 1.510(17) . ?
C84 C85 1.361(18) . ?
C84 H84 0.93 . ?
C85 C86 1.442(17) . ?
C85 C88 1.473(18) . ?
C86 H86 0.93 . ?
C87 F14 1.295(17) . ?
C87 F15 1.323(16) . ?
C87 F13 1.333(15) . ?
C88 F17 1.280(17) . ?
C88 F16 1.307(16) . ?
C88 F18 1.322(19) . ?
C91 C96 1.387(17) . ?
C91 C92 1.419(16) . ?
C92 C93 1.379(16) . ?
C92 H92 0.93 . ?
C93 C94 1.373(18) . ?
C93 C97 1.530(17) . ?
C94 C95 1.382(18) . ?
C94 H94 0.93 . ?
C95 C96 1.391(16) . ?
C95 C98 1.488(18) . ?
C96 H96 0.93 . ?
C97 F20 1.321(17) . ?
C97 F19 1.326(14) . ?
C97 F21 1.323(15) . ?
C98 F22 1.305(17) . ?
C98 F24 1.337(18) . ?
C98 F23 1.355(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 Mo1 C18 94.5(4) . . ?
C8 Mo1 C16 83.0(6) . . ?
C18 Mo1 C16 129.9(5) . . ?
C8 Mo1 C15 119.1(6) . . ?
C18 Mo1 C15 116.2(5) . . ?
C16 Mo1 C15 36.5(7) . . ?
C8 Mo1 C23 128.9(4) . . ?
C18 Mo1 C23 37.6(4) . . ?
C16 Mo1 C23 136.0(6) . . ?
C15 Mo1 C23 102.5(5) . . ?
C8 Mo1 C22 126.5(5) . . ?
C18 Mo1 C22 65.5(4) . . ?
C16 Mo1 C22 148.4(6) . . ?
C15 Mo1 C22 114.2(5) . . ?
C23 Mo1 C22 36.1(4) . . ?
C8 Mo1 C14 134.6(5) . . ?
C18 Mo1 C14 129.0(4) . . ?
C16 Mo1 C14 60.4(6) . . ?
C15 Mo1 C14 36.0(6) . . ?
C23 Mo1 C14 96.5(4) . . ?
C22 Mo1 C14 88.4(4) . . ?
C8 Mo1 C17 77.0(5) . . ?
C18 Mo1 C17 163.8(5) . . ?
C16 Mo1 C17 36.3(6) . . ?
C15 Mo1 C17 58.9(6) . . ?
C23 Mo1 C17 154.0(5) . . ?
C22 Mo1 C17 130.5(5) . . ?
C14 Mo1 C17 57.6(5) . . ?
C8 Mo1 C13 105.2(5) . . ?
C18 Mo1 C13 159.6(5) . . ?
C16 Mo1 C13 59.7(6) . . ?
C15 Mo1 C13 58.7(5) . . ?
C23 Mo1 C13 122.1(5) . . ?
C22 Mo1 C13 97.5(5) . . ?
C14 Mo1 C13 34.4(5) . . ?
C17 Mo1 C13 34.2(5) . . ?
C8 Mo1 C21 95.3(5) . . ?
C18 Mo1 C21 76.8(4) . . ?
C16 Mo1 C21 153.4(5) . . ?
C15 Mo1 C21 140.4(5) . . ?
C23 Mo1 C21 63.8(4) . . ?
C22 Mo1 C21 33.8(4) . . ?
C14 Mo1 C21 105.7(5) . . ?
C17 Mo1 C21 117.3(5) . . ?
C13 Mo1 C21 95.6(5) . . ?
C8 Mo1 P1 82.6(4) . . ?
C18 Mo1 P1 41.0(3) . . ?
C16 Mo1 P1 89.5(4) . . ?
C15 Mo1 P1 88.5(4) . . ?
C23 Mo1 P1 69.5(3) . . ?
C22 Mo1 P1 104.0(3) . . ?
C14 Mo1 P1 119.9(4) . . ?
C17 Mo1 P1 123.3(4) . . ?
C13 Mo1 P1 146.1(4) . . ?
C21 Mo1 P1 116.8(3) . . ?
C8 Mo1 C20 67.6(5) . . ?
C18 Mo1 C20 64.1(3) . . ?
C16 Mo1 C20 149.3(6) . . ?
C15 Mo1 C20 172.8(5) . . ?
C23 Mo1 C20 73.3(4) . . ?
C22 Mo1 C20 58.9(4) . . ?
C14 Mo1 C20 137.7(5) . . ?
C17 Mo1 C20 123.0(5) . . ?
C13 Mo1 C20 118.3(5) . . ?
C21 Mo1 C20 32.6(4) . . ?
P1 Mo1 C20 95.3(2) . . ?
C2 Co1 C1 98.2(10) . . ?
C2 Co1 C3 104.8(7) . . ?
C1 Co1 C3 105.5(8) . . ?
C2 Co1 S1 144.6(7) . . ?
C1 Co1 S1 98.2(7) . . ?
C3 Co1 S1 100.8(5) . . ?
C2 Co1 Co2 92.3(6) . . ?
C1 Co1 Co2 97.3(6) . . ?
C3 Co1 Co2 148.9(5) . . ?
S1 Co1 Co2 54.48(11) . . ?
C2 Co1 Co3 99.8(8) . . ?
C1 Co1 Co3 148.4(7) . . ?
C3 Co1 Co3 94.7(5) . . ?
S1 Co1 Co3 53.52(11) . . ?
Co2 Co1 Co3 56.30(8) . . ?
C5 Co2 C4 103.2(6) . . ?
C5 Co2 P1 114.6(5) . . ?
C4 Co2 P1 97.8(5) . . ?
C5 Co2 S1 99.5(5) . . ?
C4 Co2 S1 152.9(5) . . ?
P1 Co2 S1 86.05(14) . . ?
C5 Co2 Co3 152.2(5) . . ?
C4 Co2 Co3 104.2(4) . . ?
P1 Co2 Co3 56.74(11) . . ?
S1 Co2 Co3 55.81(12) . . ?
C5 Co2 Co1 116.3(5) . . ?
C4 Co2 Co1 101.9(5) . . ?
P1 Co2 Co1 118.61(13) . . ?
S1 Co2 Co1 54.05(12) . . ?
Co3 Co2 Co1 62.15(9) . . ?
C7 Co3 C6 104.7(8) . . ?
C7 Co3 S1 147.3(6) . . ?
C6 Co3 S1 99.9(6) . . ?
C7 Co3 P1 99.7(6) . . ?
C6 Co3 P1 118.9(6) . . ?
S1 Co3 P1 86.49(15) . . ?
C7 Co3 Co2 100.1(5) . . ?
C6 Co3 Co2 155.1(6) . . ?
S1 Co3 Co2 56.85(11) . . ?
P1 Co3 Co2 56.41(11) . . ?
C7 Co3 Co1 95.7(6) . . ?
C6 Co3 Co1 114.3(6) . . ?
S1 Co3 Co1 54.05(12) . . ?
P1 Co3 Co1 117.70(13) . . ?
Co2 Co3 Co1 61.56(9) . . ?
C18 P1 Co2 125.6(4) . . ?
C18 P1 Co3 135.0(4) . . ?
Co2 P1 Co3 66.85(12) . . ?
C18 P1 Mo1 62.7(4) . . ?
Co2 P1 Mo1 135.43(15) . . ?
Co3 P1 Mo1 143.71(16) . . ?
Co3 S1 Co1 72.43(14) . . ?
Co3 S1 Co2 67.34(12) . . ?
Co1 S1 Co2 71.47(13) . . ?
C8 N1 C9 169.7(16) . . ?
O1 C1 Co1 174.3(18) . . ?
O2 C2 Co1 176(2) . . ?
O3 C3 Co1 175.7(14) . . ?
O4 C4 Co2 176.2(14) . . ?
O5 C5 Co2 178.8(14) . . ?
O6 C6 Co3 177.4(17) . . ?
O7 C7 Co3 176.2(17) . . ?
N1 C8 Mo1 175.0(12) . . ?
N1 C9 C12 110.8(16) . . ?
N1 C9 C11 107.7(16) . . ?
C12 C9 C11 113(3) . . ?
N1 C9 C10 108.1(14) . . ?
C12 C9 C10 112(2) . . ?
C11 C9 C10 105(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C17 C13 C14 108.7(15) . . ?
C17 C13 Mo1 72.0(8) . . ?
C14 C13 Mo1 71.6(7) . . ?
C17 C13 H13 125.6 . . ?
C14 C13 H13 125.6 . . ?
Mo1 C13 H13 122.4 . . ?
C13 C14 C15 108.1(12) . . ?
C13 C14 Mo1 74.0(7) . . ?
C15 C14 Mo1 70.3(7) . . ?
C13 C14 H14 125.9 . . ?
C15 C14 H14 125.9 . . ?
Mo1 C14 H14 121.5 . . ?
C14 C15 C16 108.4(14) . . ?
C14 C15 Mo1 73.8(7) . . ?
C16 C15 Mo1 71.3(8) . . ?
C14 C15 H15 125.8 . . ?
C16 C15 H15 125.8 . . ?
Mo1 C15 H15 120.9 . . ?
C17 C16 C15 104.8(15) . . ?
C17 C16 Mo1 74.3(10) . . ?
C15 C16 Mo1 72.1(8) . . ?
C17 C16 H16 127.6 . . ?
C15 C16 H16 127.6 . . ?
Mo1 C16 H16 118.3 . . ?
C13 C17 C16 109.9(17) . . ?
C13 C17 Mo1 73.8(8) . . ?
C16 C17 Mo1 69.4(9) . . ?
C13 C17 H17 125.1 . . ?
C16 C17 H17 125.1 . . ?
Mo1 C17 H17 123.3 . . ?
C23 C18 C19 105.1(9) . . ?
C23 C18 P1 120.2(8) . . ?
C19 C18 P1 127.2(9) . . ?
C23 C18 Mo1 72.6(6) . . ?
C19 C18 Mo1 94.4(6) . . ?
P1 C18 Mo1 76.3(4) . . ?
C20 C19 C18 116.5(8) . . ?
C20 C19 C24 119.5(9) . . ?
C18 C19 C24 118.2(9) . . ?
C20 C19 H19 98.1 . . ?
C18 C19 H19 98.1 . . ?
C24 C19 H19 98.1 . . ?
C21 C20 C19 110.0(11) . . ?
C21 C20 Mo1 67.0(7) . . ?
C19 C20 Mo1 83.1(6) . . ?
C21 C20 H20 125 . . ?
C19 C20 H20 125 . . ?
Mo1 C20 H20 116.5 . . ?
C22 C21 C20 120.6(10) . . ?
C22 C21 C28 126.1(11) . . ?
C20 C21 C28 112.8(11) . . ?
C22 C21 Mo1 69.7(7) . . ?
C20 C21 Mo1 80.5(7) . . ?
C28 C21 Mo1 128.3(9) . . ?
C21 C22 C23 124.9(10) . . ?
C21 C22 Mo1 76.5(7) . . ?
C23 C22 Mo1 71.4(7) . . ?
C21 C22 H22 117.5 . . ?
C23 C22 H22 117.5 . . ?
Mo1 C22 H22 126.6 . . ?
C22 C23 C18 117.3(9) . . ?
C22 C23 C32 123.0(11) . . ?
C18 C23 C32 119.5(10) . . ?
C22 C23 Mo1 72.5(6) . . ?
C18 C23 Mo1 69.8(6) . . ?
C32 C23 Mo1 132.6(8) . . ?
C25 C24 C26 107.9(11) . . ?
C25 C24 C19 116.3(10) . . ?
C26 C24 C19 107.0(9) . . ?
C25 C24 C27 105.2(10) . . ?
C26 C24 C27 106.2(10) . . ?
C19 C24 C27 113.7(10) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C28 C29 110.4(11) . . ?
C30 C28 C31 110.5(11) . . ?
C29 C28 C31 107.5(12) . . ?
C30 C28 C21 110.7(11) . . ?
C29 C28 C21 107.2(11) . . ?
C31 C28 C21 110.5(11) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C34 110.9(12) . . ?
C33 C32 C23 109.4(10) . . ?
C34 C32 C23 114.9(10) . . ?
C33 C32 C35 105.5(11) . . ?
C34 C32 C35 107.4(11) . . ?
C23 C32 C35 108.2(11) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C71 B1 C91 114.6(11) . . ?
C71 B1 C81 113.4(11) . . ?
C91 B1 C81 103.0(9) . . ?
C71 B1 C61 103.2(10) . . ?
C91 B1 C61 111.2(10) . . ?
C81 B1 C61 111.8(10) . . ?
C66 C61 C62 116.1(11) . . ?
C66 C61 B1 123.1(11) . . ?
C62 C61 B1 120.3(10) . . ?
C63 C62 C61 123.0(11) . . ?
C63 C62 H62 118.5 . . ?
C61 C62 H62 118.5 . . ?
C62 C63 C64 120.0(12) . . ?
C62 C63 C67 121.4(12) . . ?
C64 C63 C67 118.6(11) . . ?
C63 C64 C65 118.1(11) . . ?
C63 C64 H64 121 . . ?
C65 C64 H64 121 . . ?
C66 C65 C64 122.0(12) . . ?
C66 C65 C68 120.8(12) . . ?
C64 C65 C68 117.1(12) . . ?
C65 C66 C61 120.7(12) . . ?
C65 C66 H66 119.7 . . ?
C61 C66 H66 119.7 . . ?
F2B C67 F1B 111(2) . . ?
F3 C67 F1 113.7(18) . . ?
F2B C67 F3B 103.5(15) . . ?
F1B C67 F3B 102.7(18) . . ?
F3 C67 F2 106.1(18) . . ?
F1 C67 F2 97.7(15) . . ?
F3 C67 C63 119.9(16) . . ?
F2B C67 C63 112.5(16) . . ?
F1B C67 C63 117.0(16) . . ?
F1 C67 C63 108.7(14) . . ?
F3B C67 C63 109.2(13) . . ?
F2 C67 C63 108.2(14) . . ?
F6 C68 F5 111.3(16) . . ?
F6 C68 F4 98.0(15) . . ?
F5 C68 F4 105.1(16) . . ?
F6 C68 C65 114.7(16) . . ?
F5 C68 C65 115.3(12) . . ?
F4 C68 C65 110.7(15) . . ?
C76 C71 C72 114.9(11) . . ?
C76 C71 B1 122.4(11) . . ?
C72 C71 B1 122.6(12) . . ?
C73 C72 C71 121.0(11) . . ?
C73 C72 H72 119.5 . . ?
C71 C72 H72 119.5 . . ?
C74 C73 C72 122.1(10) . . ?
C74 C73 C77 120.9(11) . . ?
C72 C73 C77 117.0(11) . . ?
C73 C74 C75 118.7(11) . . ?
C73 C74 H74 120.6 . . ?
C75 C74 H74 120.6 . . ?
C76 C75 C74 118.7(11) . . ?
C76 C75 C78 120.4(10) . . ?
C74 C75 C78 120.8(11) . . ?
C71 C76 C75 124.5(11) . . ?
C71 C76 H76 117.8 . . ?
C75 C76 H76 117.8 . . ?
F7 C77 F8 108.4(12) . . ?
F7 C77 F9 106.1(12) . . ?
F8 C77 F9 105.4(11) . . ?
F7 C77 C73 113.0(11) . . ?
F8 C77 C73 112.1(10) . . ?
F9 C77 C73 111.3(11) . . ?
F11 C78 F12 106.5(11) . . ?
F11 C78 F10 103.7(10) . . ?
F12 C78 F10 105.0(10) . . ?
F11 C78 C75 113.4(10) . . ?
F12 C78 C75 114.5(10) . . ?
F10 C78 C75 112.7(10) . . ?
C86 C81 C82 117.3(11) . . ?
C86 C81 B1 121.4(11) . . ?
C82 C81 B1 120.4(11) . . ?
C81 C82 C83 121.4(11) . . ?
C81 C82 H82 119.3 . . ?
C83 C82 H82 119.3 . . ?
C84 C83 C82 120.3(11) . . ?
C84 C83 C87 119.2(10) . . ?
C82 C83 C87 120.5(11) . . ?
C85 C84 C83 120.3(11) . . ?
C85 C84 H84 119.9 . . ?
C83 C84 H84 119.9 . . ?
C84 C85 C86 119.4(11) . . ?
C84 C85 C88 120.6(12) . . ?
C86 C85 C88 119.8(11) . . ?
C81 C86 C85 121.3(12) . . ?
C81 C86 H86 119.4 . . ?
C85 C86 H86 119.4 . . ?
F14 C87 F15 106.2(12) . . ?
F14 C87 F13 107.3(12) . . ?
F15 C87 F13 104.0(12) . . ?
F14 C87 C83 114.6(10) . . ?
F15 C87 C83 111.3(11) . . ?
F13 C87 C83 112.7(11) . . ?
F17 C88 F16 110.7(13) . . ?
F17 C88 F18 101.2(14) . . ?
F16 C88 F18 102.2(14) . . ?
F17 C88 C85 115.1(12) . . ?
F16 C88 C85 112.2(12) . . ?
F18 C88 C85 114.2(12) . . ?
C96 C91 C92 115.5(11) . . ?
C96 C91 B1 122.1(10) . . ?
C92 C91 B1 121.9(11) . . ?
C93 C92 C91 121.3(11) . . ?
C93 C92 H92 119.3 . . ?
C91 C92 H92 119.3 . . ?
C94 C93 C92 121.1(12) . . ?
C94 C93 C97 118.7(11) . . ?
C92 C93 C97 120.2(11) . . ?
C93 C94 C95 119.7(11) . . ?
C93 C94 H94 120.2 . . ?
C95 C94 H94 120.2 . . ?
C94 C95 C96 118.9(11) . . ?
C94 C95 C98 120.1(11) . . ?
C96 C95 C98 120.9(11) . . ?
C91 C96 C95 123.5(11) . . ?
C91 C96 H96 118.3 . . ?
C95 C96 H96 118.3 . . ?
F20 C97 F19 108.3(12) . . ?
F20 C97 F21 106.1(11) . . ?
F19 C97 F21 105.6(11) . . ?
F20 C97 C93 113.1(10) . . ?
F19 C97 C93 111.9(10) . . ?
F21 C97 C93 111.4(11) . . ?
F22 C98 F24 106.9(14) . . ?
F22 C98 F23 105.5(11) . . ?
F24 C98 F23 107.2(13) . . ?
F22 C98 C95 114.1(11) . . ?
F24 C98 C95 112.1(11) . . ?
F23 C98 C95 110.6(13) . . ?


# END of CIF

