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

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

data_e:\111127f\work\mo_111127f_0m
_database_code_depnum_ccdc_archive 'CCDC 862559'
_audit_update_record             
;
2012-01-13 deposited with the CCDC.
2015-08-10 downloaded from the CCDC.
;
#TrackingRef '- mo_111127f_0m.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H21 O6 P3'
_chemical_formula_weight         570.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.664(3)
_cell_length_b                   12.433(5)
_cell_length_c                   13.034(5)
_cell_angle_alpha                90.964(6)
_cell_angle_beta                 90.323(6)
_cell_angle_gamma                106.542(6)
_cell_volume                     1345.7(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    2044
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      27.80

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             588
_exptl_absorpt_coefficient_mu    0.265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9316
_exptl_absorpt_correction_T_max  0.9489
_exptl_absorpt_process_details   'SADABS, Sheldrick,1997'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8170
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0803
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4637
_reflns_number_gt                3480
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1489P)²+0.2338P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4637
_refine_ls_number_parameters     354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0672
_refine_ls_wR_factor_ref         0.2280
_refine_ls_wR_factor_gt          0.2008
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2980(5) 0.3348(4) 0.4425(3) 0.0210(10) Uani 1 1 d . . .
C2 C 0.2296(6) 0.4082(4) 0.4860(4) 0.0291(12) Uani 1 1 d . . .
H2 H 0.1583 0.3950 0.5425 0.035 Uiso 1 1 calc R . .
C3 C 0.2853(6) 0.5110(4) 0.4303(4) 0.0287(11) Uani 1 1 d . . .
H3 H 0.2578 0.5788 0.4423 0.034 Uiso 1 1 calc R . .
C4 C 0.3846(6) 0.4910(4) 0.3575(4) 0.0234(10) Uani 1 1 d . . .
C5 C 0.3812(6) 0.4812(4) 0.1435(4) 0.0223(10) Uani 1 1 d . . .
C6 C 0.2800(6) 0.4914(4) 0.0687(4) 0.0298(12) Uani 1 1 d . . .
H6 H 0.2490 0.5569 0.0538 0.036 Uiso 1 1 calc R . .
C7 C 0.2272(6) 0.3863(4) 0.0157(4) 0.0277(11) Uani 1 1 d . . .
H7 H 0.1551 0.3680 -0.0413 0.033 Uiso 1 1 calc R . .
C8 C 0.3008(6) 0.3172(4) 0.0630(3) 0.0225(10) Uani 1 1 d . . .
C9 C 0.1994(6) 0.1171(4) 0.1707(3) 0.0210(10) Uani 1 1 d . . .
C10 C 0.0698(6) 0.0361(4) 0.2018(4) 0.0245(11) Uani 1 1 d . . .
H10 H -0.0067 -0.0151 0.1588 0.029 Uiso 1 1 calc R . .
C11 C 0.0684(6) 0.0412(4) 0.3104(4) 0.0253(11) Uani 1 1 d . . .
H11 H -0.0088 -0.0058 0.3539 0.030 Uiso 1 1 calc R . .
C12 C 0.1969(6) 0.1251(4) 0.3400(4) 0.0231(10) Uani 1 1 d . . .
C13 C 0.4735(6) 0.1740(4) 0.4781(4) 0.0244(11) Uani 1 1 d . . .
C14 C 0.5107(7) 0.1360(4) 0.5726(4) 0.0308(12) Uani 1 1 d . . .
H14 H 0.4316 0.1182 0.6247 0.037 Uiso 1 1 calc R . .
C15 C 0.6616(7) 0.1243(6) 0.5905(5) 0.0440(15) Uani 1 1 d . . .
H15 H 0.6865 0.0980 0.6547 0.053 Uiso 1 1 calc R . .
C16 C 0.7769(7) 0.1507(6) 0.5150(5) 0.0477(16) Uani 1 1 d . . .
H16 H 0.8814 0.1432 0.5276 0.057 Uiso 1 1 calc R . .
C17 C 0.7409(7) 0.1878(5) 0.4219(5) 0.0436(15) Uani 1 1 d . . .
H17 H 0.8199 0.2048 0.3698 0.052 Uiso 1 1 calc R . .
C18 C 0.5886(7) 0.2004(5) 0.4037(4) 0.0371(13) Uani 1 1 d . . .
H18 H 0.5644 0.2274 0.3396 0.045 Uiso 1 1 calc R . .
C19 C 0.6832(6) 0.5838(4) 0.2483(4) 0.0247(10) Uani 1 1 d . . .
C20 C 0.7443(6) 0.4916(4) 0.2431(4) 0.0335(12) Uani 1 1 d . . .
H20 H 0.6732 0.4177 0.2390 0.040 Uiso 1 1 calc R . .
C21 C 0.9091(7) 0.5084(5) 0.2440(5) 0.0418(14) Uani 1 1 d . . .
H21 H 0.9510 0.4458 0.2397 0.050 Uiso 1 1 calc R . .
C22 C 1.0137(6) 0.6162(5) 0.2512(5) 0.0399(14) Uani 1 1 d . . .
H22 H 1.1268 0.6273 0.2533 0.048 Uiso 1 1 calc R . .
C23 C 0.9521(6) 0.7069(5) 0.2554(4) 0.0334(12) Uani 1 1 d . . .
H23 H 1.0236 0.7807 0.2591 0.040 Uiso 1 1 calc R . .
C24 C 0.7874(6) 0.6920(4) 0.2543(4) 0.0268(11) Uani 1 1 d . . .
H24 H 0.7461 0.7550 0.2577 0.032 Uiso 1 1 calc R . .
C25 C 0.4774(6) 0.1556(4) 0.0431(4) 0.0226(10) Uani 1 1 d . . .
C26 C 0.5414(8) 0.1052(6) 0.1208(5) 0.0466(16) Uani 1 1 d . . .
H26 H 0.4792 0.0769 0.1793 0.056 Uiso 1 1 calc R . .
C27 C 0.6981(8) 0.0965(7) 0.1117(6) 0.062(2) Uani 1 1 d . . .
H27 H 0.7424 0.0611 0.1636 0.074 Uiso 1 1 calc R . .
C28 C 0.7883(7) 0.1397(5) 0.0270(6) 0.0522(18) Uani 1 1 d . . .
H28 H 0.8969 0.1379 0.0219 0.063 Uiso 1 1 calc R . .
C29 C 0.7206(8) 0.1843(6) -0.0483(6) 0.066(2) Uani 1 1 d . . .
H29 H 0.7809 0.2114 -0.1079 0.080 Uiso 1 1 calc R . .
C30 C 0.5652(8) 0.1914(6) -0.0405(5) 0.0515(18) Uani 1 1 d . . .
H30 H 0.5196 0.2221 -0.0952 0.062 Uiso 1 1 calc R . .
O1 O 0.3961(4) 0.3836(3) 0.3636(2) 0.0221(7) Uani 1 1 d . . .
O2 O 0.3974(4) 0.3747(3) 0.1411(2) 0.0233(7) Uani 1 1 d . . .
O3 O 0.2810(4) 0.1750(3) 0.2554(2) 0.0246(8) Uani 1 1 d . . .
O4 O 0.1636(4) 0.1440(3) 0.5461(2) 0.0273(8) Uani 1 1 d . . .
O5 O 0.4317(4) 0.6791(3) 0.2478(3) 0.0265(8) Uani 1 1 d . . .
O6 O 0.1688(4) 0.1219(3) -0.0371(2) 0.0282(8) Uani 1 1 d . . .
P1 P 0.27460(14) 0.18802(10) 0.46216(9) 0.0198(3) Uani 1 1 d . . .
P2 P 0.47257(14) 0.57142(9) 0.24933(9) 0.0206(3) Uani 1 1 d . . .
P3 P 0.27747(14) 0.16965(10) 0.04919(9) 0.0206(3) Uani 1 1 d . . .


_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
C1 C2 1.341(7) . ?
C1 O1 1.374(5) . ?
C1 P1 1.801(5) . ?
C2 C3 1.441(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.351(7) . ?
C3 H3 0.9500 . ?
C4 O1 1.371(6) . ?
C4 P2 1.787(5) . ?
C5 C6 1.339(7) . ?
C5 O2 1.370(6) . ?
C5 P2 1.794(5) . ?
C6 C7 1.420(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.360(7) . ?
C7 H7 0.9500 . ?
C8 O2 1.368(6) . ?
C8 P3 1.793(5) . ?
C9 C10 1.348(7) . ?
C9 O3 1.383(6) . ?
C9 P3 1.786(5) . ?
C10 C11 1.416(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.341(7) . ?
C11 H11 0.9500 . ?
C12 O3 1.381(5) . ?
C12 P1 1.801(5) . ?
C13 C18 1.371(7) . ?
C13 C14 1.395(7) . ?
C13 P1 1.792(5) . ?
C14 C15 1.375(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.370(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(8) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.391(7) . ?
C19 C20 1.393(7) . ?
C19 P2 1.787(5) . ?
C20 C21 1.383(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(7) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.341(7) . ?
C25 C26 1.392(7) . ?
C25 P3 1.791(5) . ?
C26 C27 1.398(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.347(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(9) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
O4 P1 1.468(3) . ?
O5 P2 1.480(3) . ?
O6 P3 1.467(4) . ?

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 C1 O1 110.6(4) . . ?
C2 C1 P1 132.8(4) . . ?
O1 C1 P1 116.4(3) . . ?
C1 C2 C3 106.6(4) . . ?
C1 C2 H2 126.7 . . ?
C3 C2 H2 126.7 . . ?
C4 C3 C2 105.9(4) . . ?
C4 C3 H3 127.1 . . ?
C2 C3 H3 127.1 . . ?
C3 C4 O1 110.7(4) . . ?
C3 C4 P2 130.7(4) . . ?
O1 C4 P2 117.8(3) . . ?
C6 C5 O2 109.6(4) . . ?
C6 C5 P2 132.3(4) . . ?
O2 C5 P2 117.5(3) . . ?
C5 C6 C7 107.5(5) . . ?
C5 C6 H6 126.2 . . ?
C7 C6 H6 126.2 . . ?
C8 C7 C6 106.2(5) . . ?
C8 C7 H7 126.9 . . ?
C6 C7 H7 126.9 . . ?
C7 C8 O2 109.5(4) . . ?
C7 C8 P3 132.2(4) . . ?
O2 C8 P3 118.0(3) . . ?
C10 C9 O3 109.4(4) . . ?
C10 C9 P3 135.0(4) . . ?
O3 C9 P3 115.5(3) . . ?
C9 C10 C11 107.5(5) . . ?
C9 C10 H10 126.3 . . ?
C11 C10 H10 126.3 . . ?
C12 C11 C10 106.8(4) . . ?
C12 C11 H11 126.6 . . ?
C10 C11 H11 126.6 . . ?
C11 C12 O3 110.2(4) . . ?
C11 C12 P1 134.3(4) . . ?
O3 C12 P1 115.4(3) . . ?
C18 C13 C14 119.6(5) . . ?
C18 C13 P1 123.4(4) . . ?
C14 C13 P1 117.0(4) . . ?
C15 C14 C13 120.1(5) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.0(5) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 120.2(5) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.0(6) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 120.1(5) . . ?
C13 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C24 C19 C20 120.2(5) . . ?
C24 C19 P2 116.6(4) . . ?
C20 C19 P2 123.2(4) . . ?
C21 C20 C19 119.6(5) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 120.6(5) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 119.4(5) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 120.9(5) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C19 119.3(5) . . ?
C23 C24 H24 120.3 . . ?
C19 C24 H24 120.3 . . ?
C30 C25 C26 119.3(5) . . ?
C30 C25 P3 118.7(4) . . ?
C26 C25 P3 121.9(4) . . ?
C25 C26 C27 119.3(6) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C28 C27 C26 119.8(6) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C29 C28 C27 119.2(6) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C28 C29 C30 121.1(6) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C25 C30 C29 121.1(6) . . ?
C25 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C4 O1 C1 106.1(3) . . ?
C8 O2 C5 107.1(4) . . ?
C12 O3 C9 106.1(3) . . ?
O4 P1 C13 115.1(2) . . ?
O4 P1 C1 111.8(2) . . ?
C13 P1 C1 106.5(2) . . ?
O4 P1 C12 112.0(2) . . ?
C13 P1 C12 107.9(2) . . ?
C1 P1 C12 102.7(2) . . ?
O5 P2 C4 110.7(2) . . ?
O5 P2 C19 115.0(2) . . ?
C4 P2 C19 108.8(2) . . ?
O5 P2 C5 111.6(2) . . ?
C4 P2 C5 102.4(2) . . ?
C19 P2 C5 107.5(2) . . ?
O6 P3 C9 113.4(2) . . ?
O6 P3 C25 116.8(2) . . ?
C9 P3 C25 106.5(2) . . ?
O6 P3 C8 110.4(2) . . ?
C9 P3 C8 102.8(2) . . ?
C25 P3 C8 105.8(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 0.9(6) . . . . ?
P1 C1 C2 C3 -174.2(4) . . . . ?
C1 C2 C3 C4 -0.4(6) . . . . ?
C2 C3 C4 O1 -0.3(6) . . . . ?
C2 C3 C4 P2 169.3(4) . . . . ?
O2 C5 C6 C7 0.4(6) . . . . ?
P2 C5 C6 C7 -170.7(4) . . . . ?
C5 C6 C7 C8 0.3(6) . . . . ?
C6 C7 C8 O2 -0.8(5) . . . . ?
C6 C7 C8 P3 172.1(4) . . . . ?
O3 C9 C10 C11 -0.5(5) . . . . ?
P3 C9 C10 C11 -175.6(4) . . . . ?
C9 C10 C11 C12 0.1(6) . . . . ?
C10 C11 C12 O3 0.3(6) . . . . ?
C10 C11 C12 P1 177.0(4) . . . . ?
C18 C13 C14 C15 -0.6(8) . . . . ?
P1 C13 C14 C15 -179.4(4) . . . . ?
C13 C14 C15 C16 0.4(9) . . . . ?
C14 C15 C16 C17 -0.5(10) . . . . ?
C15 C16 C17 C18 0.9(10) . . . . ?
C14 C13 C18 C17 1.0(8) . . . . ?
P1 C13 C18 C17 179.7(5) . . . . ?
C16 C17 C18 C13 -1.2(10) . . . . ?
C24 C19 C20 C21 0.0(8) . . . . ?
P2 C19 C20 C21 -179.1(5) . . . . ?
C19 C20 C21 C22 0.8(9) . . . . ?
C20 C21 C22 C23 -1.3(9) . . . . ?
C21 C22 C23 C24 1.1(9) . . . . ?
C22 C23 C24 C19 -0.4(8) . . . . ?
C20 C19 C24 C23 -0.2(7) . . . . ?
P2 C19 C24 C23 179.0(4) . . . . ?
C30 C25 C26 C27 2.3(10) . . . . ?
P3 C25 C26 C27 179.9(5) . . . . ?
C25 C26 C27 C28 1.1(11) . . . . ?
C26 C27 C28 C29 -3.5(12) . . . . ?
C27 C28 C29 C30 2.5(12) . . . . ?
C26 C25 C30 C29 -3.4(10) . . . . ?
P3 C25 C30 C29 178.9(6) . . . . ?
C28 C29 C30 C25 1.0(13) . . . . ?
C3 C4 O1 C1 0.8(5) . . . . ?
P2 C4 O1 C1 -170.2(3) . . . . ?
C2 C1 O1 C4 -1.1(5) . . . . ?
P1 C1 O1 C4 174.9(3) . . . . ?
C7 C8 O2 C5 1.1(5) . . . . ?
P3 C8 O2 C5 -173.0(3) . . . . ?
C6 C5 O2 C8 -0.9(5) . . . . ?
P2 C5 O2 C8 171.7(3) . . . . ?
C11 C12 O3 C9 -0.6(5) . . . . ?
P1 C12 O3 C9 -178.0(3) . . . . ?
C10 C9 O3 C12 0.7(5) . . . . ?
P3 C9 O3 C12 176.8(3) . . . . ?
C18 C13 P1 O4 173.6(4) . . . . ?
C14 C13 P1 O4 -7.6(5) . . . . ?
C18 C13 P1 C1 -61.9(5) . . . . ?
C14 C13 P1 C1 116.9(4) . . . . ?
C18 C13 P1 C12 47.8(5) . . . . ?
C14 C13 P1 C12 -133.5(4) . . . . ?
C2 C1 P1 O4 -3.3(6) . . . . ?
O1 C1 P1 O4 -178.2(3) . . . . ?
C2 C1 P1 C13 -129.8(5) . . . . ?
O1 C1 P1 C13 55.3(4) . . . . ?
C2 C1 P1 C12 116.9(5) . . . . ?
O1 C1 P1 C12 -57.9(4) . . . . ?
C11 C12 P1 O4 -6.9(6) . . . . ?
O3 C12 P1 O4 169.7(3) . . . . ?
C11 C12 P1 C13 120.8(5) . . . . ?
O3 C12 P1 C13 -62.6(4) . . . . ?
C11 C12 P1 C1 -127.0(5) . . . . ?
O3 C12 P1 C1 49.6(4) . . . . ?
C3 C4 P2 O5 3.9(6) . . . . ?
O1 C4 P2 O5 172.8(3) . . . . ?
C3 C4 P2 C19 131.2(5) . . . . ?
O1 C4 P2 C19 -59.9(4) . . . . ?
C3 C4 P2 C5 -115.3(5) . . . . ?
O1 C4 P2 C5 53.7(4) . . . . ?
C24 C19 P2 O5 4.9(5) . . . . ?
C20 C19 P2 O5 -176.0(4) . . . . ?
C24 C19 P2 C4 -120.0(4) . . . . ?
C20 C19 P2 C4 59.2(5) . . . . ?
C24 C19 P2 C5 129.9(4) . . . . ?
C20 C19 P2 C5 -51.0(5) . . . . ?
C6 C5 P2 O5 -3.6(6) . . . . ?
O2 C5 P2 O5 -174.2(3) . . . . ?
C6 C5 P2 C4 114.9(5) . . . . ?
O2 C5 P2 C4 -55.7(4) . . . . ?
C6 C5 P2 C19 -130.6(5) . . . . ?
O2 C5 P2 C19 58.8(4) . . . . ?
C10 C9 P3 O6 7.3(6) . . . . ?
O3 C9 P3 O6 -167.6(3) . . . . ?
C10 C9 P3 C25 -122.6(5) . . . . ?
O3 C9 P3 C25 62.6(4) . . . . ?
C10 C9 P3 C8 126.4(5) . . . . ?
O3 C9 P3 C8 -48.5(4) . . . . ?
C30 C25 P3 O6 53.5(5) . . . . ?
C26 C25 P3 O6 -124.2(5) . . . . ?
C30 C25 P3 C9 -178.7(5) . . . . ?
C26 C25 P3 C9 3.6(5) . . . . ?
C30 C25 P3 C8 -69.8(5) . . . . ?
C26 C25 P3 C8 112.5(5) . . . . ?
C7 C8 P3 O6 6.8(5) . . . . ?
O2 C8 P3 O6 179.2(3) . . . . ?
C7 C8 P3 C9 -114.4(5) . . . . ?
O2 C8 P3 C9 58.0(4) . . . . ?
C7 C8 P3 C25 134.1(5) . . . . ?
O2 C8 P3 C25 -53.4(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.871
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.102
####################################################################### 
# 
# 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_e:\111127i\work\mo_111127i_0m
_database_code_depnum_ccdc_archive 'CCDC 862560'
_audit_update_record             
;
2012-01-13 deposited with the CCDC.
2015-08-10 downloaded from the CCDC.
;
#TrackingRef '- mo_111127i_0m.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H22 Cl3 O3 P3 S3'
_chemical_formula_weight         737.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pnma

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
'x-1/2, y, -z-1/2'

_cell_length_a                   11.0433(12)
_cell_length_b                   16.6075(19)
_cell_length_c                   18.186(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3335.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    3772
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      23.52

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1504
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9047
_exptl_absorpt_correction_T_max  0.9389
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19984
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.48
_diffrn_reflns_theta_max         25.02
_reflns_number_total             3040
_reflns_number_gt                2378
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1555P)²+1.2899P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3040
_refine_ls_number_parameters     220
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0657
_refine_ls_wR_factor_ref         0.2237
_refine_ls_wR_factor_gt          0.2091
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3453(4) 0.0999(2) 0.3679(2) 0.0330(8) Uani 1 1 d . . .
C2 C 0.3950(4) 0.0578(3) 0.3115(2) 0.0426(10) Uani 1 1 d . . .
H2 H 0.3654 0.0093 0.2905 0.051 Uiso 1 1 calc R . .
C3 C 0.5001(4) 0.1010(3) 0.2905(2) 0.0411(10) Uani 1 1 d . . .
H3 H 0.5547 0.0866 0.2522 0.049 Uiso 1 1 calc R . .
C4 C 0.5087(3) 0.1658(2) 0.3344(2) 0.0353(9) Uani 1 1 d . . .
C5 C 0.1352(3) 0.1839(2) 0.41300(19) 0.0329(8) Uani 1 1 d . . .
C6 C 0.0237(3) 0.2073(3) 0.3927(2) 0.0392(9) Uani 1 1 d . . .
H6 H -0.0425 0.1733 0.3807 0.047 Uiso 1 1 calc R . .
C7 C 0.6484(5) 0.2500 0.4386(3) 0.0399(13) Uani 1 2 d S . .
C8 C 0.6642(5) 0.1784(3) 0.4765(3) 0.0622(14) Uani 1 1 d . . .
H8 H 0.6525 0.1286 0.4517 0.075 Uiso 1 1 calc R . .
C9 C 0.6962(6) 0.1784(4) 0.5491(3) 0.0795(18) Uani 1 1 d . . .
H9 H 0.7069 0.1288 0.5743 0.095 Uiso 1 1 calc R . .
C10 C 0.7131(8) 0.2500 0.5858(5) 0.078(3) Uani 1 2 d S . .
H10 H 0.7363 0.2500 0.6361 0.093 Uiso 1 2 calc SR . .
C11 C 0.2560(4) 0.0769(3) 0.5149(2) 0.0403(10) Uani 1 1 d . . .
C12 C 0.3395(5) 0.1297(3) 0.5458(2) 0.0584(13) Uani 1 1 d . . .
H12 H 0.3747 0.1710 0.5167 0.070 Uiso 1 1 calc R . .
C13 C 0.3712(5) 0.1220(4) 0.6192(3) 0.0674(15) Uani 1 1 d . . .
H13 H 0.4279 0.1581 0.6405 0.081 Uiso 1 1 calc R . .
C14 C 0.3206(5) 0.0623(4) 0.6608(2) 0.0612(14) Uani 1 1 d . . .
H14 H 0.3425 0.0572 0.7111 0.073 Uiso 1 1 calc R . .
C15 C 0.2396(5) 0.0101(3) 0.6312(3) 0.0626(14) Uani 1 1 d . . .
H15 H 0.2071 -0.0320 0.6605 0.075 Uiso 1 1 calc R . .
C16 C 0.2036(4) 0.0177(3) 0.5582(2) 0.0478(11) Uani 1 1 d . . .
H16 H 0.1438 -0.0172 0.5383 0.057 Uiso 1 1 calc R . .
C17 C 0.0203(16) 0.2421(15) 0.6871(8) 0.115(5) Uani 0.50 1 d PD A -1
H17 H 0.0912 0.2145 0.7101 0.138 Uiso 0.50 1 calc PR A -1
Cl1 Cl 0.041(2) 0.2110(13) 0.6001(9) 0.413(18) Uani 0.50 1 d PD A -1
Cl2 Cl -0.0911(19) 0.1958(13) 0.7346(10) 0.413(14) Uani 0.50 1 d PD A -1
Cl3 Cl 0.052(2) 0.3380(13) 0.7137(11) 0.413(11) Uani 0.50 1 d PD A -1
O1 O 0.4133(2) 0.16596(16) 0.38321(14) 0.0347(7) Uani 1 1 d . . .
O2 O 0.2060(3) 0.2500 0.42742(19) 0.0330(9) Uani 1 2 d S . .
P1 P 0.20800(9) 0.08701(6) 0.42015(5) 0.0348(4) Uani 1 1 d . . .
P2 P 0.60927(12) 0.2500 0.34248(8) 0.0367(4) Uani 1 2 d S . .
S1 S 0.10828(11) 0.00048(7) 0.38254(6) 0.0480(4) Uani 1 1 d . . .
S2 S 0.74077(14) 0.2500 0.27258(9) 0.0515(5) Uani 1 2 d S . .


_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
C1 C2 1.357(6) . ?
C1 O1 1.358(5) . ?
C1 P1 1.802(4) . ?
C2 C3 1.417(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.344(6) . ?
C3 H3 0.9500 . ?
C4 O1 1.377(4) . ?
C4 P2 1.792(4) . ?
C5 C6 1.344(6) . ?
C5 O2 1.373(4) . ?
C5 P1 1.803(4) . ?
C6 C6 1.417(9) 7_565 ?
C6 H6 0.9500 . ?
C7 C8 1.385(6) 7_565 ?
C7 C8 1.385(6) . ?
C7 P2 1.801(6) . ?
C8 C9 1.366(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.376(8) . ?
C9 H9 0.9500 . ?
C10 C9 1.376(8) 7_565 ?
C10 H10 0.9500 . ?
C11 C16 1.386(6) . ?
C11 C12 1.391(6) . ?
C11 P1 1.811(4) . ?
C12 C13 1.385(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.367(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.357(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 Cl1 1.680(9) . ?
C17 Cl2 1.687(10) . ?
C17 Cl3 1.701(10) . ?
C17 H17 1.0000 . ?
O2 C5 1.373(4) 7_565 ?
P1 S1 1.9354(15) . ?
P2 C4 1.792(4) 7_565 ?
P2 S2 1.930(2) . ?

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 C1 O1 110.3(3) . . ?
C2 C1 P1 132.6(3) . . ?
O1 C1 P1 117.0(3) . . ?
C1 C2 C3 106.0(4) . . ?
C1 C2 H2 127.0 . . ?
C3 C2 H2 127.0 . . ?
C4 C3 C2 107.6(4) . . ?
C4 C3 H3 126.2 . . ?
C2 C3 H3 126.2 . . ?
C3 C4 O1 109.3(3) . . ?
C3 C4 P2 135.9(3) . . ?
O1 C4 P2 114.8(3) . . ?
C6 C5 O2 110.0(3) . . ?
C6 C5 P1 133.4(3) . . ?
O2 C5 P1 116.5(3) . . ?
C5 C6 C6 106.9(2) . 7_565 ?
C5 C6 H6 126.6 . . ?
C6 C6 H6 126.6 7_565 . ?
C8 C7 C8 118.3(6) 7_565 . ?
C8 C7 P2 120.9(3) 7_565 . ?
C8 C7 P2 120.9(3) . . ?
C9 C8 C7 120.8(5) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 120.3(6) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C9 119.4(7) 7_565 . ?
C9 C10 H10 120.3 7_565 . ?
C9 C10 H10 120.3 . . ?
C16 C11 C12 119.6(4) . . ?
C16 C11 P1 119.0(3) . . ?
C12 C11 P1 121.4(3) . . ?
C13 C12 C11 119.9(5) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C12 119.9(5) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 120.8(4) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 120.6(5) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 119.2(5) . . ?
C11 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
Cl1 C17 Cl2 116.0(11) . . ?
Cl1 C17 Cl3 121.8(12) . . ?
Cl2 C17 Cl3 115.7(11) . . ?
Cl1 C17 H17 98.5 . . ?
Cl2 C17 H17 98.5 . . ?
Cl3 C17 H17 98.5 . . ?
C1 O1 C4 106.8(3) . . ?
C5 O2 C5 106.2(4) . 7_565 ?
C1 P1 C5 103.37(17) . . ?
C1 P1 C11 105.43(18) . . ?
C5 P1 C11 106.37(19) . . ?
C1 P1 S1 112.38(14) . . ?
C5 P1 S1 112.55(13) . . ?
C11 P1 S1 115.73(15) . . ?
C4 P2 C4 102.6(2) 7_565 . ?
C4 P2 C7 103.23(17) 7_565 . ?
C4 P2 C7 103.23(17) . . ?
C4 P2 S2 114.36(13) 7_565 . ?
C4 P2 S2 114.36(13) . . ?
C7 P2 S2 117.3(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -0.3(4) . . . . ?
P1 C1 C2 C3 176.1(3) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C2 C3 C4 O1 0.3(4) . . . . ?
C2 C3 C4 P2 -178.0(3) . . . . ?
O2 C5 C6 C6 1.2(3) . . . 7_565 ?
P1 C5 C6 C6 -175.4(3) . . . 7_565 ?
C8 C7 C8 C9 -1.0(11) 7_565 . . . ?
P2 C7 C8 C9 178.7(5) . . . . ?
C7 C8 C9 C10 0.1(11) . . . . ?
C8 C9 C10 C9 0.7(14) . . . 7_565 ?
C16 C11 C12 C13 1.1(8) . . . . ?
P1 C11 C12 C13 177.8(4) . . . . ?
C11 C12 C13 C14 0.2(9) . . . . ?
C12 C13 C14 C15 0.1(9) . . . . ?
C13 C14 C15 C16 -1.9(9) . . . . ?
C12 C11 C16 C15 -2.8(7) . . . . ?
P1 C11 C16 C15 -179.6(4) . . . . ?
C14 C15 C16 C11 3.2(8) . . . . ?
C2 C1 O1 C4 0.5(4) . . . . ?
P1 C1 O1 C4 -176.5(2) . . . . ?
C3 C4 O1 C1 -0.5(4) . . . . ?
P2 C4 O1 C1 178.3(2) . . . . ?
C6 C5 O2 C5 -1.9(5) . . . 7_565 ?
P1 C5 O2 C5 175.29(13) . . . 7_565 ?
C2 C1 P1 C5 -126.8(4) . . . . ?
O1 C1 P1 C5 49.4(3) . . . . ?
C2 C1 P1 C11 121.7(4) . . . . ?
O1 C1 P1 C11 -62.1(3) . . . . ?
C2 C1 P1 S1 -5.2(4) . . . . ?
O1 C1 P1 S1 171.0(2) . . . . ?
C6 C5 P1 C1 127.9(4) . . . . ?
O2 C5 P1 C1 -48.6(3) . . . . ?
C6 C5 P1 C11 -121.4(4) . . . . ?
O2 C5 P1 C11 62.2(3) . . . . ?
C6 C5 P1 S1 6.4(4) . . . . ?
O2 C5 P1 S1 -170.0(2) . . . . ?
C16 C11 P1 C1 -136.0(4) . . . . ?
C12 C11 P1 C1 47.3(4) . . . . ?
C16 C11 P1 C5 114.7(4) . . . . ?
C12 C11 P1 C5 -62.0(4) . . . . ?
C16 C11 P1 S1 -11.1(4) . . . . ?
C12 C11 P1 S1 172.2(4) . . . . ?
C3 C4 P2 C4 123.7(4) . . . 7_565 ?
O1 C4 P2 C4 -54.6(4) . . . 7_565 ?
C3 C4 P2 C7 -129.3(4) . . . . ?
O1 C4 P2 C7 52.5(3) . . . . ?
C3 C4 P2 S2 -0.7(5) . . . . ?
O1 C4 P2 S2 -179.0(2) . . . . ?
C8 C7 P2 C4 -36.9(5) 7_565 . . 7_565 ?
C8 C7 P2 C4 143.4(5) . . . 7_565 ?
C8 C7 P2 C4 -143.4(5) 7_565 . . . ?
C8 C7 P2 C4 36.9(5) . . . . ?
C8 C7 P2 S2 89.8(5) 7_565 . . . ?
C8 C7 P2 S2 -89.8(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.896
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.108


####################################################################### 
# 
# 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_mo_111127a_0m
_database_code_depnum_ccdc_archive 'CCDC 862561'
_audit_update_record             
;
2012-01-13 deposited with the CCDC.
2015-08-10 downloaded from the CCDC.
;
#TrackingRef '- mo_111127a_0m.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60.50 H42.50 Cl1.50 O6 P6 Se6'
_chemical_formula_weight         1578.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.165(2)
_cell_length_b                   12.927(3)
_cell_length_c                   21.775(4)
_cell_angle_alpha                83.949(3)
_cell_angle_beta                 84.534(3)
_cell_angle_gamma                77.702(3)
_cell_volume                     3044.9(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    7334
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      29.25

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1546
_exptl_absorpt_coefficient_mu    3.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5657
_exptl_absorpt_correction_T_max  0.6532
_exptl_absorpt_process_details   'SADABS, Sheldrick,1997'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20584
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10542
_reflns_number_gt                8044
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0880P)²+36.2766P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10542
_refine_ls_number_parameters     733
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0810
_refine_ls_wR_factor_ref         0.2184
_refine_ls_wR_factor_gt          0.2066
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5728(8) 0.5668(9) 0.9041(4) 0.035(2) Uani 1 1 d . . .
C2 C 0.6440(11) 0.5534(12) 0.9541(5) 0.055(3) Uani 1 1 d . . .
H2 H 0.6605 0.6138 0.9704 0.066 Uiso 1 1 calc R . .
C3 C 0.6910(11) 0.4535(17) 0.9802(6) 0.076(5) Uani 1 1 d . . .
H3 H 0.7403 0.4449 1.0143 0.091 Uiso 1 1 calc R . .
C4 C 0.6669(13) 0.3665(14) 0.9571(6) 0.067(4) Uani 1 1 d . . .
H4 H 0.6988 0.2974 0.9756 0.081 Uiso 1 1 calc R . .
C5 C 0.5993(15) 0.3778(11) 0.9090(6) 0.067(4) Uani 1 1 d . . .
H5 H 0.5840 0.3166 0.8931 0.081 Uiso 1 1 calc R . .
C6 C 0.5500(12) 0.4787(9) 0.8815(5) 0.053(3) Uani 1 1 d . . .
H6 H 0.5011 0.4859 0.8473 0.063 Uiso 1 1 calc R . .
C7 C 0.3502(8) 0.7251(7) 0.8817(4) 0.0260(19) Uani 1 1 d . . .
C8 C 0.2684(9) 0.8069(8) 0.9046(4) 0.030(2) Uani 1 1 d . . .
H8 H 0.2862 0.8669 0.9208 0.036 Uiso 1 1 calc R . .
C9 C 0.1487(8) 0.7854(7) 0.8996(4) 0.0241(19) Uani 1 1 d . . .
H9 H 0.0718 0.8285 0.9117 0.029 Uiso 1 1 calc R . .
C10 C 0.1674(7) 0.6924(7) 0.8746(4) 0.0228(19) Uani 1 1 d . . .
C11 C 0.1047(9) 0.4869(8) 0.8805(4) 0.033(2) Uani 1 1 d . . .
C12 C 0.0241(10) 0.4530(8) 0.9270(4) 0.035(2) Uani 1 1 d . . .
H12 H -0.0531 0.4973 0.9375 0.043 Uiso 1 1 calc R . .
C13 C 0.0586(12) 0.3532(9) 0.9579(5) 0.048(3) Uani 1 1 d . . .
H13 H 0.0059 0.3299 0.9909 0.057 Uiso 1 1 calc R . .
C14 C 0.1685(13) 0.2872(9) 0.9412(5) 0.052(3) Uani 1 1 d . . .
H14 H 0.1903 0.2185 0.9623 0.063 Uiso 1 1 calc R . .
C15 C 0.2455(13) 0.3197(10) 0.8949(7) 0.063(4) Uani 1 1 d . . .
H15 H 0.3207 0.2733 0.8836 0.076 Uiso 1 1 calc R . .
C16 C 0.2155(11) 0.4213(9) 0.8632(6) 0.047(3) Uani 1 1 d . . .
H16 H 0.2698 0.4443 0.8309 0.057 Uiso 1 1 calc R . .
C17 C 0.1148(8) 0.6224(7) 0.7656(4) 0.0249(19) Uani 1 1 d . . .
C18 C 0.0584(9) 0.6554(8) 0.7129(4) 0.034(2) Uani 1 1 d . . .
H18 H -0.0269 0.6833 0.7098 0.041 Uiso 1 1 calc R . .
C19 C 0.1496(8) 0.6410(8) 0.6629(4) 0.032(2) Uani 1 1 d . . .
H19 H 0.1369 0.6559 0.6200 0.038 Uiso 1 1 calc R . .
C20 C 0.2576(8) 0.6019(7) 0.6878(4) 0.0258(19) Uani 1 1 d . . .
C21 C 0.4595(9) 0.4330(7) 0.6927(4) 0.027(2) Uani 1 1 d . . .
C22 C 0.5687(9) 0.3996(8) 0.7216(4) 0.033(2) Uani 1 1 d . . .
H22 H 0.6233 0.4466 0.7222 0.039 Uiso 1 1 calc R . .
C23 C 0.5967(10) 0.2973(9) 0.7496(5) 0.041(3) Uani 1 1 d . . .
H23 H 0.6705 0.2749 0.7701 0.049 Uiso 1 1 calc R . .
C24 C 0.5209(11) 0.2278(9) 0.7485(5) 0.045(3) Uani 1 1 d . . .
H24 H 0.5423 0.1575 0.7676 0.054 Uiso 1 1 calc R . .
C25 C 0.4114(11) 0.2607(9) 0.7191(6) 0.049(3) Uani 1 1 d . . .
H25 H 0.3573 0.2131 0.7187 0.059 Uiso 1 1 calc R . .
C26 C 0.3823(10) 0.3621(8) 0.6908(5) 0.036(2) Uani 1 1 d . . .
H26 H 0.3090 0.3839 0.6698 0.043 Uiso 1 1 calc R . .
C27 C 0.4937(8) 0.6405(7) 0.6994(4) 0.0251(19) Uani 1 1 d . . .
C28 C 0.5908(8) 0.6883(8) 0.6854(5) 0.034(2) Uani 1 1 d . . .
H28 H 0.6305 0.6993 0.6454 0.041 Uiso 1 1 calc R . .
C29 C 0.6222(9) 0.7186(7) 0.7412(5) 0.032(2) Uani 1 1 d . . .
H29 H 0.6868 0.7539 0.7460 0.038 Uiso 1 1 calc R . .
C30 C 0.5414(7) 0.6873(7) 0.7873(4) 0.0252(19) Uani 1 1 d . . .
C31 C -0.1084(9) 0.9767(7) 0.2034(4) 0.028(2) Uani 1 1 d . . .
C32 C -0.1177(10) 1.0628(9) 0.2377(5) 0.040(2) Uani 1 1 d . . .
H32 H -0.0462 1.0887 0.2431 0.048 Uiso 1 1 calc R . .
C33 C -0.2307(12) 1.1113(10) 0.2641(5) 0.053(3) Uani 1 1 d . . .
H33 H -0.2359 1.1704 0.2875 0.063 Uiso 1 1 calc R . .
C34 C -0.3348(13) 1.0756(11) 0.2571(7) 0.066(4) Uani 1 1 d . . .
H34 H -0.4114 1.1083 0.2765 0.079 Uiso 1 1 calc R . .
C35 C -0.3284(11) 0.9925(11) 0.2220(9) 0.080(5) Uani 1 1 d . . .
H35 H -0.4013 0.9692 0.2161 0.096 Uiso 1 1 calc R . .
C36 C -0.2145(11) 0.9409(9) 0.1944(7) 0.056(3) Uani 1 1 d . . .
H36 H -0.2103 0.8830 0.1702 0.068 Uiso 1 1 calc R . .
C37 C 0.1458(9) 0.9593(7) 0.2042(4) 0.028(2) Uani 1 1 d . . .
C38 C 0.2367(9) 1.0133(8) 0.1825(4) 0.033(2) Uani 1 1 d . . .
H38 H 0.2568 1.0357 0.1405 0.040 Uiso 1 1 calc R . .
C39 C 0.2947(9) 1.0292(7) 0.2350(4) 0.030(2) Uani 1 1 d . . .
H39 H 0.3615 1.0640 0.2349 0.035 Uiso 1 1 calc R . .
C40 C 0.2362(8) 0.9850(7) 0.2852(4) 0.0250(19) Uani 1 1 d . . .
C41 C 0.1196(9) 1.0497(7) 0.4034(4) 0.030(2) Uani 1 1 d . . .
C42 C 0.1294(11) 1.1308(8) 0.4368(5) 0.042(3) Uani 1 1 d . . .
H42 H 0.2076 1.1469 0.4400 0.050 Uiso 1 1 calc R . .
C43 C 0.0236(17) 1.1904(11) 0.4664(5) 0.067(4) Uani 1 1 d . . .
H43 H 0.0308 1.2468 0.4896 0.080 Uiso 1 1 calc R . .
C44 C -0.0867(14) 1.1686(9) 0.4624(5) 0.054(3) Uani 1 1 d . . .
H44 H -0.1572 1.2092 0.4830 0.064 Uiso 1 1 calc R . .
C45 C -0.0996(12) 1.0866(10) 0.4281(6) 0.057(3) Uani 1 1 d . . .
H45 H -0.1784 1.0713 0.4255 0.069 Uiso 1 1 calc R . .
C46 C 0.0047(10) 1.0270(9) 0.3976(6) 0.045(3) Uani 1 1 d . . .
H46 H -0.0029 0.9722 0.3733 0.054 Uiso 1 1 calc R . .
C47 C 0.2482(8) 0.8345(7) 0.3870(4) 0.0245(19) Uani 1 1 d . . .
C48 C 0.3314(8) 0.7505(7) 0.4137(4) 0.0261(19) Uani 1 1 d . . .
H48 H 0.4078 0.7532 0.4286 0.031 Uiso 1 1 calc R . .
C49 C 0.2791(8) 0.6593(7) 0.4141(4) 0.0256(19) Uani 1 1 d . . .
H49 H 0.3139 0.5887 0.4292 0.031 Uiso 1 1 calc R . .
C50 C 0.1678(7) 0.6938(6) 0.3883(4) 0.0195(17) Uani 1 1 d . . .
C51 C -0.0888(8) 0.6790(7) 0.3972(4) 0.0248(19) Uani 1 1 d . . .
C52 C -0.1437(9) 0.7856(9) 0.3806(5) 0.037(2) Uani 1 1 d . . .
H52 H -0.1025 0.8272 0.3505 0.044 Uiso 1 1 calc R . .
C53 C -0.2568(10) 0.8300(9) 0.4078(5) 0.044(3) Uani 1 1 d . . .
H53 H -0.2931 0.9021 0.3966 0.052 Uiso 1 1 calc R . .
C54 C -0.3181(10) 0.7699(11) 0.4515(5) 0.049(3) Uani 1 1 d . . .
H54 H -0.3959 0.8007 0.4704 0.058 Uiso 1 1 calc R . .
C55 C -0.2649(10) 0.6643(11) 0.4675(5) 0.047(3) Uani 1 1 d . . .
H55 H -0.3072 0.6224 0.4969 0.056 Uiso 1 1 calc R . .
C56 C -0.1496(9) 0.6197(9) 0.4407(4) 0.034(2) Uani 1 1 d . . .
H56 H -0.1128 0.5479 0.4526 0.041 Uiso 1 1 calc R . .
C57 C 0.0652(8) 0.6572(7) 0.2822(4) 0.0217(18) Uani 1 1 d . . .
C58 C 0.0978(10) 0.6015(8) 0.2320(4) 0.033(2) Uani 1 1 d . . .
H58 H 0.1211 0.5265 0.2313 0.039 Uiso 1 1 calc R . .
C59 C 0.0896(9) 0.6799(7) 0.1797(4) 0.030(2) Uani 1 1 d . . .
H59 H 0.1065 0.6664 0.1373 0.036 Uiso 1 1 calc R . .
C60 C 0.0540(9) 0.7748(7) 0.2015(4) 0.0255(19) Uani 1 1 d . . .
O1 O 0.4621(6) 0.6382(5) 0.7617(3) 0.0260(13) Uani 1 1 d . . .
O2 O 0.2900(5) 0.6513(5) 0.8634(3) 0.0251(13) Uani 1 1 d . . .
O3 O 0.2386(5) 0.5890(5) 0.7514(3) 0.0259(13) Uani 1 1 d . . .
O4 O 0.1445(6) 0.9416(5) 0.2672(3) 0.0263(14) Uani 1 1 d . . .
O5 O 0.1484(5) 0.8002(5) 0.3720(3) 0.0233(13) Uani 1 1 d . . .
O6 O 0.0371(6) 0.7643(5) 0.2652(3) 0.0253(13) Uani 1 1 d . . .
P1 P 0.5152(2) 0.6985(2) 0.86913(12) 0.0303(6) Uani 1 1 d . . .
P2 P 0.0632(2) 0.62205(19) 0.84583(10) 0.0252(5) Uani 1 1 d . . .
P3 P 0.4144(2) 0.56641(19) 0.65788(10) 0.0240(5) Uani 1 1 d . . .
P4 P 0.0353(2) 0.91007(19) 0.16755(10) 0.0251(5) Uani 1 1 d . . .
P5 P 0.2566(2) 0.97127(19) 0.36671(11) 0.0273(5) Uani 1 1 d . . .
P6 P 0.0630(2) 0.62018(18) 0.36472(10) 0.0217(5) Uani 1 1 d . . .
Cl1 Cl 0.3466(7) 1.0109(7) 1.0040(4) 0.086(2) Uani 0.50 1 d PDU A -1
Cl2 Cl 0.5583(15) 1.0848(12) 0.9564(7) 0.160(5) Uani 0.50 1 d PDU A -1
Cl3 Cl 0.5559(15) 0.9360(12) 1.0674(7) 0.168(6) Uani 0.50 1 d PDU A -1
C61 C 0.4784(12) 1.0458(14) 1.0242(7) 0.086(2) Uani 0.50 1 d PDU A -1
H61 H 0.4545 1.1069 1.0505 0.103 Uiso 0.50 1 calc PR A -1
Se1 Se 0.57833(16) 0.81338(15) 0.90331(9) 0.0833(5) Uani 1 1 d . . .
Se2 Se -0.12092(9) 0.69721(9) 0.86005(5) 0.0385(3) Uani 1 1 d . . .
Se3 Se 0.43812(11) 0.59161(10) 0.56197(4) 0.0432(3) Uani 1 1 d . . .
Se4 Se 0.05670(12) 0.92320(9) 0.07131(4) 0.0429(3) Uani 1 1 d . . .
Se5 Se 0.42136(11) 1.00737(10) 0.38563(6) 0.0506(3) Uani 1 1 d . . .
Se6 Se 0.11991(11) 0.45816(8) 0.38668(5) 0.0388(3) Uani 1 1 d . . .


_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
C1 C6 1.368(17) . ?
C1 C2 1.382(15) . ?
C1 P1 1.802(11) . ?
C2 C3 1.37(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.37(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.33(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(16) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.347(13) . ?
C7 O2 1.387(11) . ?
C7 P1 1.800(9) . ?
C8 C9 1.437(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.340(13) . ?
C9 H9 0.9500 . ?
C10 O2 1.368(10) . ?
C10 P2 1.811(9) . ?
C11 C16 1.387(15) . ?
C11 C12 1.389(14) . ?
C11 P2 1.811(10) . ?
C12 C13 1.385(15) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(18) . ?
C13 H13 0.9500 . ?
C14 C15 1.353(18) . ?
C14 H14 0.9500 . ?
C15 C16 1.406(16) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.347(13) . ?
C17 O3 1.372(11) . ?
C17 P2 1.787(9) . ?
C18 C19 1.417(14) . ?
C18 H18 0.9500 . ?
C19 C20 1.346(13) . ?
C19 H19 0.9500 . ?
C20 O3 1.380(10) . ?
C20 P3 1.790(9) . ?
C21 C22 1.390(14) . ?
C21 C26 1.392(14) . ?
C21 P3 1.797(9) . ?
C22 C23 1.382(15) . ?
C22 H22 0.9500 . ?
C23 C24 1.361(16) . ?
C23 H23 0.9500 . ?
C24 C25 1.399(17) . ?
C24 H24 0.9500 . ?
C25 C26 1.375(15) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.354(13) . ?
C27 O1 1.367(10) . ?
C27 P3 1.793(9) . ?
C28 C29 1.413(15) . ?
C28 H28 0.9500 . ?
C29 C30 1.372(13) . ?
C29 H29 0.9500 . ?
C30 O1 1.381(10) . ?
C30 P1 1.794(9) . ?
C31 C32 1.385(14) . ?
C31 C36 1.398(15) . ?
C31 P4 1.800(10) . ?
C32 C33 1.385(16) . ?
C32 H32 0.9500 . ?
C33 C34 1.37(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.37(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.414(19) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 O4 1.364(10) . ?
C37 C38 1.372(13) . ?
C37 P4 1.787(10) . ?
C38 C39 1.420(14) . ?
C38 H38 0.9500 . ?
C39 C40 1.357(13) . ?
C39 H39 0.9500 . ?
C40 O4 1.372(10) . ?
C40 P5 1.797(10) . ?
C41 C42 1.366(14) . ?
C41 C46 1.395(15) . ?
C41 P5 1.812(10) . ?
C42 C43 1.406(18) . ?
C42 H42 0.9500 . ?
C43 C44 1.33(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.398(19) . ?
C44 H44 0.9500 . ?
C45 C46 1.403(16) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 O5 1.362(10) . ?
C47 C48 1.386(13) . ?
C47 P5 1.797(9) . ?
C48 C49 1.421(13) . ?
C48 H48 0.9500 . ?
C49 C50 1.379(12) . ?
C49 H49 0.9500 . ?
C50 O5 1.360(10) . ?
C50 P6 1.798(9) . ?
C51 C56 1.377(13) . ?
C51 C52 1.408(14) . ?
C51 P6 1.813(9) . ?
C52 C53 1.376(15) . ?
C52 H52 0.9500 . ?
C53 C54 1.387(16) . ?
C53 H53 0.9500 . ?
C54 C55 1.390(17) . ?
C54 H54 0.9500 . ?
C55 C56 1.394(15) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.352(13) . ?
C57 O6 1.372(10) . ?
C57 P6 1.809(8) . ?
C58 C59 1.439(13) . ?
C58 H58 0.9500 . ?
C59 C60 1.329(13) . ?
C59 H59 0.9500 . ?
C60 O6 1.379(10) . ?
C60 P4 1.802(9) . ?
P1 Se1 2.008(3) . ?
P2 Se2 2.087(3) . ?
P3 Se3 2.080(2) . ?
P4 Se4 2.080(2) . ?
P5 Se5 2.078(3) . ?
P6 Se6 2.073(2) . ?
Cl1 C61 1.735(10) . ?
Cl2 C61 1.737(10) . ?
Cl3 C61 1.733(10) . ?
C61 H61 1.0000 . ?

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
C6 C1 C2 118.7(11) . . ?
C6 C1 P1 121.4(7) . . ?
C2 C1 P1 119.8(10) . . ?
C3 C2 C1 120.5(14) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C4 C3 C2 119.9(12) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.4(13) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.9(15) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 119.5(12) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C8 C7 O2 110.4(8) . . ?
C8 C7 P1 132.5(8) . . ?
O2 C7 P1 117.1(6) . . ?
C7 C8 C9 106.4(8) . . ?
C7 C8 H8 126.8 . . ?
C9 C8 H8 126.8 . . ?
C10 C9 C8 106.3(8) . . ?
C10 C9 H9 126.8 . . ?
C8 C9 H9 126.8 . . ?
C9 C10 O2 111.4(8) . . ?
C9 C10 P2 132.2(7) . . ?
O2 C10 P2 116.0(6) . . ?
C16 C11 C12 121.1(10) . . ?
C16 C11 P2 121.2(8) . . ?
C12 C11 P2 117.6(8) . . ?
C13 C12 C11 118.6(11) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C14 C13 C12 120.7(10) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C13 120.4(11) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 120.8(12) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 118.2(10) . . ?
C11 C16 H16 120.9 . . ?
C15 C16 H16 120.9 . . ?
C18 C17 O3 109.3(8) . . ?
C18 C17 P2 133.5(7) . . ?
O3 C17 P2 117.0(6) . . ?
C17 C18 C19 107.5(8) . . ?
C17 C18 H18 126.2 . . ?
C19 C18 H18 126.2 . . ?
C20 C19 C18 106.7(8) . . ?
C20 C19 H19 126.7 . . ?
C18 C19 H19 126.7 . . ?
C19 C20 O3 109.7(8) . . ?
C19 C20 P3 135.1(7) . . ?
O3 C20 P3 115.2(6) . . ?
C22 C21 C26 119.6(9) . . ?
C22 C21 P3 121.6(7) . . ?
C26 C21 P3 118.8(7) . . ?
C23 C22 C21 119.2(10) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C24 C23 C22 121.5(10) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 119.6(10) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 119.7(11) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C21 120.3(10) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C28 C27 O1 109.8(8) . . ?
C28 C27 P3 134.8(8) . . ?
O1 C27 P3 114.7(6) . . ?
C27 C28 C29 107.4(8) . . ?
C27 C28 H28 126.3 . . ?
C29 C28 H28 126.3 . . ?
C30 C29 C28 106.7(8) . . ?
C30 C29 H29 126.6 . . ?
C28 C29 H29 126.6 . . ?
C29 C30 O1 108.9(8) . . ?
C29 C30 P1 135.3(7) . . ?
O1 C30 P1 115.8(6) . . ?
C32 C31 C36 119.4(10) . . ?
C32 C31 P4 122.7(8) . . ?
C36 C31 P4 117.9(8) . . ?
C31 C32 C33 120.3(11) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 121.0(12) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 119.7(12) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C36 120.8(13) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C31 C36 C35 118.7(13) . . ?
C31 C36 H36 120.7 . . ?
C35 C36 H36 120.7 . . ?
O4 C37 C38 109.7(8) . . ?
O4 C37 P4 116.9(6) . . ?
C38 C37 P4 133.5(7) . . ?
C37 C38 C39 106.5(8) . . ?
C37 C38 H38 126.7 . . ?
C39 C38 H38 126.7 . . ?
C40 C39 C38 106.7(8) . . ?
C40 C39 H39 126.6 . . ?
C38 C39 H39 126.6 . . ?
C39 C40 O4 110.1(8) . . ?
C39 C40 P5 133.5(7) . . ?
O4 C40 P5 116.5(6) . . ?
C42 C41 C46 120.2(10) . . ?
C42 C41 P5 119.7(8) . . ?
C46 C41 P5 120.1(7) . . ?
C41 C42 C43 119.9(12) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 C42 120.7(12) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C43 C44 C45 120.6(12) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C44 C45 C46 119.6(13) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C41 C46 C45 118.9(11) . . ?
C41 C46 H46 120.5 . . ?
C45 C46 H46 120.5 . . ?
O5 C47 C48 110.3(8) . . ?
O5 C47 P5 118.6(6) . . ?
C48 C47 P5 131.1(7) . . ?
C47 C48 C49 105.9(8) . . ?
C47 C48 H48 127.0 . . ?
C49 C48 H48 127.0 . . ?
C50 C49 C48 106.4(8) . . ?
C50 C49 H49 126.8 . . ?
C48 C49 H49 126.8 . . ?
O5 C50 C49 110.4(7) . . ?
O5 C50 P6 118.3(6) . . ?
C49 C50 P6 130.7(7) . . ?
C56 C51 C52 119.3(9) . . ?
C56 C51 P6 119.4(7) . . ?
C52 C51 P6 121.3(7) . . ?
C53 C52 C51 120.3(9) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C54 120.3(11) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C53 C54 C55 119.6(10) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C54 C55 C56 120.2(10) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C51 C56 C55 120.3(10) . . ?
C51 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C58 C57 O6 110.9(7) . . ?
C58 C57 P6 133.4(7) . . ?
O6 C57 P6 115.5(6) . . ?
C57 C58 C59 105.4(8) . . ?
C57 C58 H58 127.3 . . ?
C59 C58 H58 127.3 . . ?
C60 C59 C58 107.4(8) . . ?
C60 C59 H59 126.3 . . ?
C58 C59 H59 126.3 . . ?
C59 C60 O6 110.5(8) . . ?
C59 C60 P4 134.7(7) . . ?
O6 C60 P4 114.6(6) . . ?
C27 O1 C30 107.2(7) . . ?
C10 O2 C7 105.5(7) . . ?
C17 O3 C20 106.8(7) . . ?
C37 O4 C40 107.0(7) . . ?
C50 O5 C47 107.1(6) . . ?
C57 O6 C60 105.8(6) . . ?
C30 P1 C7 103.4(4) . . ?
C30 P1 C1 104.8(4) . . ?
C7 P1 C1 107.6(5) . . ?
C30 P1 Se1 117.3(3) . . ?
C7 P1 Se1 108.7(3) . . ?
C1 P1 Se1 114.1(3) . . ?
C17 P2 C11 107.8(4) . . ?
C17 P2 C10 101.3(4) . . ?
C11 P2 C10 105.1(4) . . ?
C17 P2 Se2 112.4(3) . . ?
C11 P2 Se2 116.2(3) . . ?
C10 P2 Se2 112.8(3) . . ?
C20 P3 C27 104.0(4) . . ?
C20 P3 C21 101.9(4) . . ?
C27 P3 C21 103.0(4) . . ?
C20 P3 Se3 113.5(3) . . ?
C27 P3 Se3 114.7(3) . . ?
C21 P3 Se3 117.9(3) . . ?
C37 P4 C31 102.6(4) . . ?
C37 P4 C60 102.4(4) . . ?
C31 P4 C60 104.3(4) . . ?
C37 P4 Se4 114.6(3) . . ?
C31 P4 Se4 117.5(3) . . ?
C60 P4 Se4 113.6(3) . . ?
C40 P5 C47 101.6(4) . . ?
C40 P5 C41 106.6(4) . . ?
C47 P5 C41 106.3(4) . . ?
C40 P5 Se5 112.4(3) . . ?
C47 P5 Se5 113.7(3) . . ?
C41 P5 Se5 115.2(3) . . ?
C50 P6 C57 101.9(4) . . ?
C50 P6 C51 106.8(4) . . ?
C57 P6 C51 106.5(4) . . ?
C50 P6 Se6 111.7(3) . . ?
C57 P6 Se6 113.2(3) . . ?
C51 P6 Se6 115.6(3) . . ?
Cl3 C61 Cl1 106.0(9) . . ?
Cl3 C61 Cl2 115.2(11) . . ?
Cl1 C61 Cl2 107.8(9) . . ?
Cl3 C61 Se1 75.0(8) . . ?
Cl1 C61 Se1 71.2(7) . . ?
Cl2 C61 Se1 66.3(7) . . ?
Cl3 C61 H61 109.2 . . ?
Cl1 C61 H61 109.2 . . ?
Cl2 C61 H61 109.2 . . ?
Se1 C61 H61 175.1 . . ?
P1 Se1 C61 141.7(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.2(16) . . . . ?
P1 C1 C2 C3 -178.4(9) . . . . ?
C1 C2 C3 C4 -0.4(19) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C3 C4 C5 C6 -1(2) . . . . ?
C2 C1 C6 C5 -0.2(17) . . . . ?
P1 C1 C6 C5 178.3(10) . . . . ?
C4 C5 C6 C1 1(2) . . . . ?
O2 C7 C8 C9 -1.0(10) . . . . ?
P1 C7 C8 C9 176.6(7) . . . . ?
C7 C8 C9 C10 0.3(10) . . . . ?
C8 C9 C10 O2 0.5(10) . . . . ?
C8 C9 C10 P2 -171.4(7) . . . . ?
C16 C11 C12 C13 2.4(16) . . . . ?
P2 C11 C12 C13 -174.6(8) . . . . ?
C11 C12 C13 C14 -2.4(17) . . . . ?
C12 C13 C14 C15 1.0(19) . . . . ?
C13 C14 C15 C16 0(2) . . . . ?
C12 C11 C16 C15 -1.0(18) . . . . ?
P2 C11 C16 C15 175.9(10) . . . . ?
C14 C15 C16 C11 0(2) . . . . ?
O3 C17 C18 C19 0.9(11) . . . . ?
P2 C17 C18 C19 176.4(8) . . . . ?
C17 C18 C19 C20 -1.3(12) . . . . ?
C18 C19 C20 O3 1.2(11) . . . . ?
C18 C19 C20 P3 -177.7(8) . . . . ?
C26 C21 C22 C23 -1.9(14) . . . . ?
P3 C21 C22 C23 177.7(7) . . . . ?
C21 C22 C23 C24 1.2(15) . . . . ?
C22 C23 C24 C25 -0.7(17) . . . . ?
C23 C24 C25 C26 1.0(18) . . . . ?
C24 C25 C26 C21 -1.8(17) . . . . ?
C22 C21 C26 C25 2.2(15) . . . . ?
P3 C21 C26 C25 -177.4(9) . . . . ?
O1 C27 C28 C29 -0.4(11) . . . . ?
P3 C27 C28 C29 -170.3(8) . . . . ?
C27 C28 C29 C30 0.0(11) . . . . ?
C28 C29 C30 O1 0.4(11) . . . . ?
C28 C29 C30 P1 -177.8(8) . . . . ?
C36 C31 C32 C33 1.7(15) . . . . ?
P4 C31 C32 C33 179.8(8) . . . . ?
C31 C32 C33 C34 0.0(17) . . . . ?
C32 C33 C34 C35 -2(2) . . . . ?
C33 C34 C35 C36 2(2) . . . . ?
C32 C31 C36 C35 -1.5(17) . . . . ?
P4 C31 C36 C35 -179.7(10) . . . . ?
C34 C35 C36 C31 0(2) . . . . ?
O4 C37 C38 C39 0.3(11) . . . . ?
P4 C37 C38 C39 -179.5(8) . . . . ?
C37 C38 C39 C40 -0.3(11) . . . . ?
C38 C39 C40 O4 0.3(11) . . . . ?
C38 C39 C40 P5 179.0(8) . . . . ?
C46 C41 C42 C43 1.2(15) . . . . ?
P5 C41 C42 C43 -178.7(8) . . . . ?
C41 C42 C43 C44 0.1(17) . . . . ?
C42 C43 C44 C45 -0.6(19) . . . . ?
C43 C44 C45 C46 -0.2(19) . . . . ?
C42 C41 C46 C45 -2.0(16) . . . . ?
P5 C41 C46 C45 177.9(9) . . . . ?
C44 C45 C46 C41 1.5(18) . . . . ?
O5 C47 C48 C49 0.8(10) . . . . ?
P5 C47 C48 C49 -175.4(7) . . . . ?
C47 C48 C49 C50 -0.5(10) . . . . ?
C48 C49 C50 O5 0.0(10) . . . . ?
C48 C49 C50 P6 170.4(7) . . . . ?
C56 C51 C52 C53 0.2(15) . . . . ?
P6 C51 C52 C53 -177.2(8) . . . . ?
C51 C52 C53 C54 -0.4(17) . . . . ?
C52 C53 C54 C55 -0.3(17) . . . . ?
C53 C54 C55 C56 1.3(17) . . . . ?
C52 C51 C56 C55 0.8(15) . . . . ?
P6 C51 C56 C55 178.2(8) . . . . ?
C54 C55 C56 C51 -1.5(16) . . . . ?
O6 C57 C58 C59 0.2(11) . . . . ?
P6 C57 C58 C59 -174.4(7) . . . . ?
C57 C58 C59 C60 0.2(12) . . . . ?
C58 C59 C60 O6 -0.4(11) . . . . ?
C58 C59 C60 P4 173.8(8) . . . . ?
C28 C27 O1 C30 0.6(10) . . . . ?
P3 C27 O1 C30 172.7(6) . . . . ?
C29 C30 O1 C27 -0.6(10) . . . . ?
P1 C30 O1 C27 178.0(6) . . . . ?
C9 C10 O2 C7 -1.1(9) . . . . ?
P2 C10 O2 C7 172.2(6) . . . . ?
C8 C7 O2 C10 1.3(9) . . . . ?
P1 C7 O2 C10 -176.7(6) . . . . ?
C18 C17 O3 C20 -0.2(10) . . . . ?
P2 C17 O3 C20 -176.5(6) . . . . ?
C19 C20 O3 C17 -0.7(10) . . . . ?
P3 C20 O3 C17 178.5(6) . . . . ?
C38 C37 O4 C40 -0.1(10) . . . . ?
P4 C37 O4 C40 179.7(6) . . . . ?
C39 C40 O4 C37 -0.1(10) . . . . ?
P5 C40 O4 C37 -179.1(6) . . . . ?
C49 C50 O5 C47 0.4(9) . . . . ?
P6 C50 O5 C47 -171.3(6) . . . . ?
C48 C47 O5 C50 -0.8(9) . . . . ?
P5 C47 O5 C50 176.0(6) . . . . ?
C58 C57 O6 C60 -0.4(10) . . . . ?
P6 C57 O6 C60 175.2(6) . . . . ?
C59 C60 O6 C57 0.5(10) . . . . ?
P4 C60 O6 C57 -175.0(6) . . . . ?
C29 C30 P1 C7 140.8(10) . . . . ?
O1 C30 P1 C7 -37.3(8) . . . . ?
C29 C30 P1 C1 -106.6(11) . . . . ?
O1 C30 P1 C1 75.3(7) . . . . ?
C29 C30 P1 Se1 21.2(11) . . . . ?
O1 C30 P1 Se1 -156.9(5) . . . . ?
C8 C7 P1 C30 -120.3(10) . . . . ?
O2 C7 P1 C30 57.3(7) . . . . ?
C8 C7 P1 C1 129.1(10) . . . . ?
O2 C7 P1 C1 -53.3(8) . . . . ?
C8 C7 P1 Se1 5.1(10) . . . . ?
O2 C7 P1 Se1 -177.4(5) . . . . ?
C6 C1 P1 C30 -42.8(10) . . . . ?
C2 C1 P1 C30 135.7(8) . . . . ?
C6 C1 P1 C7 66.8(10) . . . . ?
C2 C1 P1 C7 -114.7(9) . . . . ?
C6 C1 P1 Se1 -172.5(8) . . . . ?
C2 C1 P1 Se1 6.0(9) . . . . ?
C18 C17 P2 C11 124.9(10) . . . . ?
O3 C17 P2 C11 -59.9(8) . . . . ?
C18 C17 P2 C10 -125.1(10) . . . . ?
O3 C17 P2 C10 50.2(7) . . . . ?
C18 C17 P2 Se2 -4.4(11) . . . . ?
O3 C17 P2 Se2 170.8(5) . . . . ?
C16 C11 P2 C17 38.3(10) . . . . ?
C12 C11 P2 C17 -144.7(8) . . . . ?
C16 C11 P2 C10 -69.1(10) . . . . ?
C12 C11 P2 C10 107.9(8) . . . . ?
C16 C11 P2 Se2 165.5(8) . . . . ?
C12 C11 P2 Se2 -17.5(9) . . . . ?
C9 C10 P2 C17 116.0(9) . . . . ?
O2 C10 P2 C17 -55.6(7) . . . . ?
C9 C10 P2 C11 -131.9(9) . . . . ?
O2 C10 P2 C11 56.4(7) . . . . ?
C9 C10 P2 Se2 -4.4(10) . . . . ?
O2 C10 P2 Se2 -176.0(5) . . . . ?
C19 C20 P3 C27 125.9(11) . . . . ?
O3 C20 P3 C27 -53.0(7) . . . . ?
C19 C20 P3 C21 -127.4(11) . . . . ?
O3 C20 P3 C21 53.8(7) . . . . ?
C19 C20 P3 Se3 0.5(12) . . . . ?
O3 C20 P3 Se3 -178.3(5) . . . . ?
C28 C27 P3 C20 -145.6(10) . . . . ?
O1 C27 P3 C20 44.9(7) . . . . ?
C28 C27 P3 C21 108.4(10) . . . . ?
O1 C27 P3 C21 -61.1(7) . . . . ?
C28 C27 P3 Se3 -21.0(11) . . . . ?
O1 C27 P3 Se3 169.4(5) . . . . ?
C22 C21 P3 C20 -132.5(8) . . . . ?
C26 C21 P3 C20 47.1(8) . . . . ?
C22 C21 P3 C27 -24.9(8) . . . . ?
C26 C21 P3 C27 154.8(7) . . . . ?
C22 C21 P3 Se3 102.5(7) . . . . ?
C26 C21 P3 Se3 -77.8(8) . . . . ?
O4 C37 P4 C31 58.7(7) . . . . ?
C38 C37 P4 C31 -121.5(10) . . . . ?
O4 C37 P4 C60 -49.3(8) . . . . ?
C38 C37 P4 C60 130.5(10) . . . . ?
O4 C37 P4 Se4 -172.8(5) . . . . ?
C38 C37 P4 Se4 6.9(11) . . . . ?
C32 C31 P4 C37 14.2(9) . . . . ?
C36 C31 P4 C37 -167.6(8) . . . . ?
C32 C31 P4 C60 120.7(8) . . . . ?
C36 C31 P4 C60 -61.1(9) . . . . ?
C32 C31 P4 Se4 -112.5(8) . . . . ?
C36 C31 P4 Se4 65.7(9) . . . . ?
C59 C60 P4 C37 -116.7(11) . . . . ?
O6 C60 P4 C37 57.4(7) . . . . ?
C59 C60 P4 C31 136.7(11) . . . . ?
O6 C60 P4 C31 -49.3(8) . . . . ?
C59 C60 P4 Se4 7.5(12) . . . . ?
O6 C60 P4 Se4 -178.4(5) . . . . ?
C39 C40 P5 C47 -134.1(10) . . . . ?
O4 C40 P5 C47 44.6(7) . . . . ?
C39 C40 P5 C41 114.8(10) . . . . ?
O4 C40 P5 C41 -66.5(7) . . . . ?
C39 C40 P5 Se5 -12.3(10) . . . . ?
O4 C40 P5 Se5 166.4(5) . . . . ?
O5 C47 P5 C40 -53.9(7) . . . . ?
C48 C47 P5 C40 122.1(9) . . . . ?
O5 C47 P5 C41 57.4(7) . . . . ?
C48 C47 P5 C41 -126.7(9) . . . . ?
O5 C47 P5 Se5 -174.8(5) . . . . ?
C48 C47 P5 Se5 1.1(10) . . . . ?
C42 C41 P5 C40 -120.8(8) . . . . ?
C46 C41 P5 C40 59.3(9) . . . . ?
C42 C41 P5 C47 131.4(8) . . . . ?
C46 C41 P5 C47 -48.5(9) . . . . ?
C42 C41 P5 Se5 4.5(9) . . . . ?
C46 C41 P5 Se5 -175.4(7) . . . . ?
O5 C50 P6 C57 53.1(7) . . . . ?
C49 C50 P6 C57 -116.7(8) . . . . ?
O5 C50 P6 C51 -58.4(7) . . . . ?
C49 C50 P6 C51 131.8(8) . . . . ?
O5 C50 P6 Se6 174.2(5) . . . . ?
C49 C50 P6 Se6 4.5(9) . . . . ?
C58 C57 P6 C50 119.0(10) . . . . ?
O6 C57 P6 C50 -55.3(7) . . . . ?
C58 C57 P6 C51 -129.2(10) . . . . ?
O6 C57 P6 C51 56.4(7) . . . . ?
C58 C57 P6 Se6 -1.0(11) . . . . ?
O6 C57 P6 Se6 -175.4(5) . . . . ?
C56 C51 P6 C50 -115.5(8) . . . . ?
C52 C51 P6 C50 61.9(8) . . . . ?
C56 C51 P6 C57 136.2(8) . . . . ?
C52 C51 P6 C57 -46.4(9) . . . . ?
C56 C51 P6 Se6 9.5(9) . . . . ?
C52 C51 P6 Se6 -173.2(7) . . . . ?
C30 P1 Se1 C61 136.0(5) . . . . ?
C7 P1 Se1 C61 19.2(5) . . . . ?
C1 P1 Se1 C61 -100.9(5) . . . . ?
Cl3 C61 Se1 P1 93.6(8) . . . . ?
Cl1 C61 Se1 P1 -19.6(8) . . . . ?
Cl2 C61 Se1 P1 -139.6(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.462
_refine_diff_density_min         -3.006
_refine_diff_density_rms         0.170
####################################################################### 
# 
# 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_mo_120715h_0m
_database_code_depnum_ccdc_archive 'CCDC 913612'
_audit_update_record             
;
2012-12-03 deposited with the CCDC.
2015-08-10 downloaded from the CCDC.
;
#TrackingRef 'mo_120715h_0m.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H44 Cl10 O6 P6 Pd2'
_chemical_formula_weight         1638.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/m

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                   9.319(2)
_cell_length_b                   19.982(4)
_cell_length_c                   18.209(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.581(4)
_cell_angle_gamma                90.00
_cell_volume                     3387.4(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7059
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      23.51

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1632
_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8778
_exptl_absorpt_correction_T_max  0.8966
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20365
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.02
_diffrn_reflns_theta_max         23.71
_reflns_number_total             5188
_reflns_number_gt                4388
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0564P)²+115.4151P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5188
_refine_ls_number_parameters     383
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.1030
_refine_ls_wR_factor_ref         0.2747
_refine_ls_wR_factor_gt          0.2645
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.11163(12) 0.45089(5) 0.78561(6) 0.0328(3) Uani 1 1 d . . .
Cl1 Cl -0.0288(5) 0.5303(2) 0.7216(3) 0.0607(12) Uani 1 1 d . . .
Cl2 Cl 0.1453(5) 0.52636(19) 0.8815(2) 0.0552(11) Uani 1 1 d . . .
P1 P -0.3679(7) 0.2500 0.5502(4) 0.0578(18) Uani 1 2 d S . .
P2 P 0.0770(4) 0.38793(18) 0.6831(2) 0.0355(9) Uani 1 1 d . . .
P3 P 0.2629(4) 0.38754(17) 0.8565(2) 0.0310(8) Uani 1 1 d . . .
P4 P 0.2407(8) 0.2500 1.1147(3) 0.0510(16) Uani 1 2 d S . .
O1 O -0.1416(11) 0.3216(5) 0.6118(6) 0.042(3) Uani 1 1 d . . .
O2 O 0.0826(15) 0.2500 0.6990(7) 0.035(3) Uani 1 2 d S . .
O3 O 0.2429(13) 0.2500 0.8462(8) 0.031(3) Uani 1 2 d S . .
O4 O 0.2661(11) 0.3223(5) 0.9871(5) 0.042(3) Uani 1 1 d . . .
C1 C -0.258(3) 0.2500 0.4704(17) 0.072(8) Uani 1 2 d SD . .
C2 C -0.221(3) 0.3084(14) 0.4355(14) 0.102(9) Uani 1 1 d D . .
H2 H -0.2424 0.3492 0.4570 0.123 Uiso 1 1 calc R . .
C3 C -0.152(3) 0.309(2) 0.3697(15) 0.140(14) Uani 1 1 d D . .
H3 H -0.1310 0.3492 0.3480 0.168 Uiso 1 1 calc R . .
C4 C -0.115(5) 0.2500 0.335(2) 0.15(2) Uani 1 2 d SD . .
H4 H -0.0667 0.2500 0.2916 0.175 Uiso 1 2 calc SR . .
C5 C -0.2890(16) 0.3178(8) 0.6036(9) 0.045(4) Uani 1 1 d . . .
C6 C -0.3476(19) 0.3661(10) 0.6443(10) 0.060(5) Uani 1 1 d . . .
H6 H -0.4450 0.3756 0.6466 0.072 Uiso 1 1 calc R . .
C7 C -0.2348(17) 0.3997(9) 0.6826(9) 0.048(4) Uani 1 1 d . . .
H7 H -0.2446 0.4340 0.7166 0.058 Uiso 1 1 calc R . .
C8 C -0.1089(16) 0.3734(8) 0.6612(8) 0.041(4) Uani 1 1 d . . .
C9 C 0.1482(15) 0.3052(7) 0.6689(7) 0.034(3) Uani 1 1 d . . .
C10 C 0.2525(16) 0.2857(7) 0.6273(9) 0.041(4) Uani 1 1 d . . .
H10 H 0.3146 0.3134 0.6026 0.049 Uiso 1 1 calc R . .
C11 C 0.1489(13) 0.4286(6) 0.6038(6) 0.049(4) Uani 1 1 d G . .
C12 C 0.0989(13) 0.4121(6) 0.5330(7) 0.070(5) Uani 1 1 d G . .
H12 H 0.0251 0.3811 0.5260 0.083 Uiso 1 1 calc R . .
C13 C 0.1592(17) 0.4420(8) 0.4728(5) 0.094(8) Uani 1 1 d G . .
H13 H 0.1257 0.4310 0.4254 0.112 Uiso 1 1 calc R . .
C14 C 0.2694(17) 0.4884(8) 0.4833(7) 0.097(8) Uani 1 1 d G . .
H14 H 0.3097 0.5083 0.4430 0.116 Uiso 1 1 calc R . .
C15 C 0.3194(14) 0.5048(7) 0.5541(9) 0.093(7) Uani 1 1 d G . .
H15 H 0.3931 0.5358 0.5611 0.111 Uiso 1 1 calc R . .
C16 C 0.2591(14) 0.4749(7) 0.6143(6) 0.072(6) Uani 1 1 d G . .
H16 H 0.2925 0.4859 0.6617 0.086 Uiso 1 1 calc R . .
C17 C 0.3229(15) 0.3045(6) 0.8305(7) 0.030(3) Uani 1 1 d . . .
C18 C 0.4507(15) 0.2847(7) 0.8054(9) 0.040(4) Uani 1 1 d . . .
H18 H 0.5245 0.3124 0.7909 0.048 Uiso 1 1 calc R . .
C19 C 0.4350(9) 0.4302(5) 0.8693(6) 0.042(4) Uani 1 1 d G . .
C20 C 0.4789(12) 0.4749(6) 0.8162(6) 0.062(5) Uani 1 1 d G . .
H20 H 0.4197 0.4834 0.7748 0.074 Uiso 1 1 calc R . .
C21 C 0.6111(14) 0.5067(6) 0.8251(8) 0.075(6) Uani 1 1 d G . .
H21 H 0.6404 0.5366 0.7896 0.089 Uiso 1 1 calc R . .
C22 C 0.6994(10) 0.4939(7) 0.8871(9) 0.081(7) Uani 1 1 d G . .
H22 H 0.7879 0.5153 0.8930 0.098 Uiso 1 1 calc R . .
C23 C 0.6556(12) 0.4493(8) 0.9401(7) 0.089(8) Uani 1 1 d G . .
H23 H 0.7147 0.4407 0.9816 0.107 Uiso 1 1 calc R . .
C24 C 0.5234(13) 0.4174(6) 0.9312(6) 0.073(6) Uani 1 1 d G . .
H24 H 0.4940 0.3875 0.9667 0.087 Uiso 1 1 calc R . .
C25 C 0.1975(17) 0.3711(8) 0.9450(9) 0.042(4) Uani 1 1 d . . .
C26 C 0.0841(19) 0.3927(8) 0.9821(10) 0.055(5) Uani 1 1 d . . .
H26 H 0.0165 0.4241 0.9655 0.066 Uiso 1 1 calc R . .
C27 C 0.086(2) 0.3601(9) 1.0491(10) 0.058(5) Uani 1 1 d . . .
H27 H 0.0216 0.3665 1.0862 0.069 Uiso 1 1 calc R . .
C28 C 0.1964(19) 0.3177(8) 1.0506(9) 0.050(4) Uani 1 1 d . . .
C29 C 0.435(3) 0.2500 1.1193(10) 0.046(6) Uani 1 2 d S . .
C30 C 0.512(2) 0.3092(10) 1.1282(10) 0.066(5) Uani 1 1 d . . .
H30 H 0.4632 0.3499 1.1248 0.079 Uiso 1 1 calc R . .
C31 C 0.659(3) 0.3088(12) 1.1420(12) 0.085(7) Uani 1 1 d . . .
H31 H 0.7077 0.3493 1.1465 0.102 Uiso 1 1 calc R . .
C32 C 0.736(4) 0.2500 1.1494(17) 0.082(9) Uani 1 2 d S . .
H32 H 0.8349 0.2500 1.1589 0.099 Uiso 1 2 calc SR . .
C1S C 0.877(3) 0.2500 0.8926(14) 0.068(8) Uani 1 2 d S . .
H1S H 0.9759 0.2500 0.9126 0.082 Uiso 1 2 d SR . .
Cl3 Cl 0.7657(14) 0.2500 0.9663(5) 0.118(4) Uani 1 2 d S . .
Cl4 Cl 0.8536(7) 0.3207(3) 0.8391(4) 0.099(2) Uani 1 1 d . . .
C2S C 0.37(4) 0.2500 0.36(2) 0.6(2) Uani 1 2 d S . .
H2S H 0.4739 0.2500 0.3800 0.668 Uiso 1 2 d SR . .
Cl5 Cl 0.263(6) 0.2500 0.437(3) 0.40(3) Uani 1 2 d S . .
Cl6 Cl 0.349(8) 0.323(4) 0.312(5) 0.63(4) Uani 1 1 d . . .


_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
Pd1 P3 2.256(4) . ?
Pd1 P2 2.263(4) . ?
Pd1 Cl2 2.318(4) . ?
Pd1 Cl1 2.335(4) . ?
P1 C5 1.804(17) . ?
P1 C5 1.804(17) 4_565 ?
P1 C1 1.81(3) . ?
P2 C8 1.783(16) . ?
P2 C9 1.805(15) . ?
P2 C11 1.810(10) . ?
P3 C25 1.780(16) . ?
P3 C17 1.821(14) . ?
P3 C19 1.822(8) . ?
P4 C29 1.81(3) . ?
P4 C28 1.822(18) . ?
P4 C28 1.822(18) 4_565 ?
O1 C5 1.377(18) . ?
O1 C8 1.395(19) . ?
O2 C9 1.386(16) 4_565 ?
O2 C9 1.386(16) . ?
O3 C17 1.357(15) 4_565 ?
O3 C17 1.357(15) . ?
O4 C28 1.355(19) . ?
O4 C25 1.379(18) . ?
C1 C2 1.38(3) . ?
C1 C2 1.38(3) 4_565 ?
C2 C3 1.38(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.38(4) . ?
C3 H3 0.9300 . ?
C4 C3 1.38(4) 4_565 ?
C4 H4 0.9300 . ?
C5 C6 1.35(2) . ?
C6 C7 1.41(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.36(2) . ?
C7 H7 0.9300 . ?
C9 C10 1.32(2) . ?
C10 C10 1.43(3) 4_565 ?
C10 H10 0.9300 . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 C15 1.3900 . ?
C14 H14 0.9300 . ?
C15 C16 1.3900 . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.354(19) . ?
C18 C18 1.39(3) 4_565 ?
C18 H18 0.9300 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C20 H20 0.9300 . ?
C21 C22 1.3900 . ?
C21 H21 0.9300 . ?
C22 C23 1.3900 . ?
C22 H22 0.9300 . ?
C23 C24 1.3900 . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.35(2) . ?
C26 C27 1.38(2) . ?
C26 H26 0.9300 . ?
C27 C28 1.33(2) . ?
C27 H27 0.9300 . ?
C29 C30 1.39(2) 4_565 ?
C29 C30 1.39(2) . ?
C30 C31 1.39(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.38(3) . ?
C31 H31 0.9300 . ?
C32 C31 1.38(3) 4_565 ?
C32 H32 0.9300 . ?
C1S Cl4 1.724(16) 4_565 ?
C1S Cl4 1.724(16) . ?
C1S Cl3 1.73(3) . ?
C1S H1S 0.9800 . ?
C2S Cl6 1.7(2) 4_565 ?
C2S Cl6 1.7(2) . ?
C2S Cl5 1.7(4) . ?
C2S H2S 1.0200 . ?

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
P3 Pd1 P2 102.84(14) . . ?
P3 Pd1 Cl2 82.78(15) . . ?
P2 Pd1 Cl2 173.19(15) . . ?
P3 Pd1 Cl1 171.28(16) . . ?
P2 Pd1 Cl1 84.85(16) . . ?
Cl2 Pd1 Cl1 89.28(16) . . ?
C5 P1 C5 97.3(10) . 4_565 ?
C5 P1 C1 101.6(8) . . ?
C5 P1 C1 101.6(8) 4_565 . ?
C8 P2 C9 100.3(7) . . ?
C8 P2 C11 106.6(6) . . ?
C9 P2 C11 98.3(6) . . ?
C8 P2 Pd1 112.1(5) . . ?
C9 P2 Pd1 126.0(5) . . ?
C11 P2 Pd1 111.4(4) . . ?
C25 P3 C17 100.9(6) . . ?
C25 P3 C19 107.8(7) . . ?
C17 P3 C19 100.4(6) . . ?
C25 P3 Pd1 113.0(5) . . ?
C17 P3 Pd1 123.6(5) . . ?
C19 P3 Pd1 109.5(4) . . ?
C29 P4 C28 103.1(7) . . ?
C29 P4 C28 103.1(7) . 4_565 ?
C28 P4 C28 95.8(11) . 4_565 ?
C5 O1 C8 107.4(12) . . ?
C9 O2 C9 105.4(15) 4_565 . ?
C17 O3 C17 106.7(14) 4_565 . ?
C28 O4 C25 107.1(12) . . ?
C2 C1 C2 115(4) . 4_565 ?
C2 C1 P1 122.1(18) . . ?
C2 C1 P1 122.1(18) 4_565 . ?
C3 C2 C1 122(3) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
C4 C3 C2 122(4) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C3 116(4) 4_565 . ?
C3 C4 H4 122.1 4_565 . ?
C3 C4 H4 122.1 . . ?
C6 C5 O1 109.1(15) . . ?
C6 C5 P1 132.0(13) . . ?
O1 C5 P1 118.8(12) . . ?
C5 C6 C7 107.6(15) . . ?
C5 C6 H6 126.2 . . ?
C7 C6 H6 126.2 . . ?
C8 C7 C6 108.0(16) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
C7 C8 O1 107.8(14) . . ?
C7 C8 P2 135.7(14) . . ?
O1 C8 P2 116.5(10) . . ?
C10 C9 O2 110.1(13) . . ?
C10 C9 P2 129.7(11) . . ?
O2 C9 P2 120.0(10) . . ?
C9 C10 C10 107.2(9) . 4_565 ?
C9 C10 H10 126.4 . . ?
C10 C10 H10 126.4 4_565 . ?
C12 C11 C16 120.0 . . ?
C12 C11 P2 120.8(8) . . ?
C16 C11 P2 119.1(8) . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C18 C17 O3 109.7(12) . . ?
C18 C17 P3 129.7(11) . . ?
O3 C17 P3 119.9(10) . . ?
C17 C18 C18 107.0(8) . 4_565 ?
C17 C18 H18 126.5 . . ?
C18 C18 H18 126.5 4_565 . ?
C20 C19 C24 120.0 . . ?
C20 C19 P3 119.7(7) . . ?
C24 C19 P3 120.3(7) . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C26 C25 O4 107.6(14) . . ?
C26 C25 P3 134.6(13) . . ?
O4 C25 P3 117.6(10) . . ?
C25 C26 C27 108.3(15) . . ?
C25 C26 H26 125.9 . . ?
C27 C26 H26 125.9 . . ?
C28 C27 C26 107.1(15) . . ?
C28 C27 H27 126.4 . . ?
C26 C27 H27 126.4 . . ?
C27 C28 O4 109.8(15) . . ?
C27 C28 P4 129.5(13) . . ?
O4 C28 P4 119.7(12) . . ?
C30 C29 C30 117(3) 4_565 . ?
C30 C29 P4 121.0(14) 4_565 . ?
C30 C29 P4 120.9(14) . . ?
C31 C30 C29 121(2) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C32 C31 C30 122(3) . . ?
C32 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
C31 C32 C31 117(4) . 4_565 ?
C31 C32 H32 121.6 . . ?
C31 C32 H32 121.6 4_565 . ?
Cl4 C1S Cl4 110.0(16) 4_565 . ?
Cl4 C1S Cl3 112.0(12) 4_565 . ?
Cl4 C1S Cl3 112.0(12) . . ?
Cl4 C1S H1S 107.5 4_565 . ?
Cl4 C1S H1S 107.5 . . ?
Cl3 C1S H1S 107.4 . . ?
Cl6 C2S Cl6 114(10) 4_565 . ?
Cl6 C2S Cl5 111(10) 4_565 . ?
Cl6 C2S Cl5 111(10) . . ?
Cl6 C2S H2S 105.7 4_565 . ?
Cl6 C2S H2S 105.7 . . ?
Cl5 C2S H2S 106.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P3 Pd1 P2 C8 125.8(5) . . . . ?
Cl2 Pd1 P2 C8 -89.0(15) . . . . ?
Cl1 Pd1 P2 C8 -58.4(5) . . . . ?
P3 Pd1 P2 C9 3.6(6) . . . . ?
Cl2 Pd1 P2 C9 148.8(14) . . . . ?
Cl1 Pd1 P2 C9 179.4(6) . . . . ?
P3 Pd1 P2 C11 -114.9(5) . . . . ?
Cl2 Pd1 P2 C11 30.4(16) . . . . ?
Cl1 Pd1 P2 C11 60.9(5) . . . . ?
P2 Pd1 P3 C25 -125.1(6) . . . . ?
Cl2 Pd1 P3 C25 58.8(6) . . . . ?
Cl1 Pd1 P3 C25 83.4(13) . . . . ?
P2 Pd1 P3 C17 -3.2(6) . . . . ?
Cl2 Pd1 P3 C17 -179.3(6) . . . . ?
Cl1 Pd1 P3 C17 -154.7(11) . . . . ?
P2 Pd1 P3 C19 114.7(4) . . . . ?
Cl2 Pd1 P3 C19 -61.4(4) . . . . ?
Cl1 Pd1 P3 C19 -36.8(13) . . . . ?
C5 P1 C1 C2 -44(2) . . . . ?
C5 P1 C1 C2 -144(2) 4_565 . . . ?
C5 P1 C1 C2 144(2) . . . 4_565 ?
C5 P1 C1 C2 44(2) 4_565 . . 4_565 ?
C2 C1 C2 C3 1(4) 4_565 . . . ?
P1 C1 C2 C3 -171.9(19) . . . . ?
C1 C2 C3 C4 -1(3) . . . . ?
C2 C3 C4 C3 1(5) . . . 4_565 ?
C8 O1 C5 C6 1.7(18) . . . . ?
C8 O1 C5 P1 -173.7(11) . . . . ?
C5 P1 C5 C6 -116.0(16) 4_565 . . . ?
C1 P1 C5 C6 140.6(18) . . . . ?
C5 P1 C5 O1 58.3(16) 4_565 . . . ?
C1 P1 C5 O1 -45.2(14) . . . . ?
O1 C5 C6 C7 -3(2) . . . . ?
P1 C5 C6 C7 171.6(14) . . . . ?
C5 C6 C7 C8 3(2) . . . . ?
C6 C7 C8 O1 -2.2(18) . . . . ?
C6 C7 C8 P2 179.8(14) . . . . ?
C5 O1 C8 C7 0.4(16) . . . . ?
C5 O1 C8 P2 178.8(10) . . . . ?
C9 P2 C8 C7 150.2(17) . . . . ?
C11 P2 C8 C7 -107.8(17) . . . . ?
Pd1 P2 C8 C7 14.3(19) . . . . ?
C9 P2 C8 O1 -27.7(12) . . . . ?
C11 P2 C8 O1 74.3(12) . . . . ?
Pd1 P2 C8 O1 -163.6(9) . . . . ?
C9 O2 C9 C10 -4(2) 4_565 . . . ?
C9 O2 C9 P2 171.0(5) 4_565 . . . ?
C8 P2 C9 C10 125.9(15) . . . . ?
C11 P2 C9 C10 17.2(16) . . . . ?
Pd1 P2 C9 C10 -106.9(14) . . . . ?
C8 P2 C9 O2 -47.8(13) . . . . ?
C11 P2 C9 O2 -156.5(12) . . . . ?
Pd1 P2 C9 O2 79.4(12) . . . . ?
O2 C9 C10 C10 2.4(13) . . . 4_565 ?
P2 C9 C10 C10 -171.8(10) . . . 4_565 ?
C8 P2 C11 C12 -35.1(10) . . . . ?
C9 P2 C11 C12 68.3(9) . . . . ?
Pd1 P2 C11 C12 -157.6(7) . . . . ?
C8 P2 C11 C16 147.3(8) . . . . ?
C9 P2 C11 C16 -109.3(8) . . . . ?
Pd1 P2 C11 C16 24.8(8) . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
P2 C11 C12 C13 -177.6(10) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
P2 C11 C16 C15 177.6(10) . . . . ?
C17 O3 C17 C18 0(2) 4_565 . . . ?
C17 O3 C17 P3 -171.3(5) 4_565 . . . ?
C25 P3 C17 C18 -128.8(15) . . . . ?
C19 P3 C17 C18 -18.2(15) . . . . ?
Pd1 P3 C17 C18 103.9(14) . . . . ?
C25 P3 C17 O3 40.5(13) . . . . ?
C19 P3 C17 O3 151.1(11) . . . . ?
Pd1 P3 C17 O3 -86.8(12) . . . . ?
O3 C17 C18 C18 0.0(12) . . . 4_565 ?
P3 C17 C18 C18 170.2(9) . . . 4_565 ?
C25 P3 C19 C20 -150.5(8) . . . . ?
C17 P3 C19 C20 104.3(8) . . . . ?
Pd1 P3 C19 C20 -27.2(8) . . . . ?
C25 P3 C19 C24 30.5(9) . . . . ?
C17 P3 C19 C24 -74.6(8) . . . . ?
Pd1 P3 C19 C24 153.9(6) . . . . ?
C24 C19 C20 C21 0.0 . . . . ?
P3 C19 C20 C21 -178.9(9) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C19 0.0 . . . . ?
C20 C19 C24 C23 0.0 . . . . ?
P3 C19 C24 C23 178.9(9) . . . . ?
C28 O4 C25 C26 -2.8(18) . . . . ?
C28 O4 C25 P3 -178.6(11) . . . . ?
C17 P3 C25 C26 -141.1(18) . . . . ?
C19 P3 C25 C26 114.0(18) . . . . ?
Pd1 P3 C25 C26 -7(2) . . . . ?
C17 P3 C25 O4 33.2(13) . . . . ?
C19 P3 C25 O4 -71.6(13) . . . . ?
Pd1 P3 C25 O4 167.2(10) . . . . ?
O4 C25 C26 C27 3(2) . . . . ?
P3 C25 C26 C27 177.8(15) . . . . ?
C25 C26 C27 C28 -2(2) . . . . ?
C26 C27 C28 O4 0(2) . . . . ?
C26 C27 C28 P4 -168.1(15) . . . . ?
C25 O4 C28 C27 1.5(19) . . . . ?
C25 O4 C28 P4 171.3(12) . . . . ?
C29 P4 C28 C27 -146.7(18) . . . . ?
C28 P4 C28 C27 108.3(17) 4_565 . . . ?
C29 P4 C28 O4 45.8(15) . . . . ?
C28 P4 C28 O4 -59.2(17) 4_565 . . . ?
C28 P4 C29 C30 -145.9(16) . . . 4_565 ?
C28 P4 C29 C30 -46.6(18) 4_565 . . 4_565 ?
C28 P4 C29 C30 46.6(18) . . . . ?
C28 P4 C29 C30 145.9(16) 4_565 . . . ?
C30 C29 C30 C31 3(3) 4_565 . . . ?
P4 C29 C30 C31 170.9(16) . . . . ?
C29 C30 C31 C32 -2(4) . . . . ?
C30 C31 C32 C31 0(5) . . . 4_565 ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        23.71
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         2.594
_refine_diff_density_min         -1.403
_refine_diff_density_rms         0.186


