# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

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

data_compoundcis2a
_database_code_depnum_ccdc_archive 'CCDC 1430471'
_audit_update_record             
;
2015-12-18 deposited with the CCDC.
2016-02-08 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         'C33 H41 O2 P W2'
_chemical_formula_sum            'C33 H41 O2 P W2'
_chemical_formula_weight         868.33

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

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

_cell_length_a                   9.378(2)
_cell_length_b                   21.148(6)
_cell_length_c                   14.800(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.333(4)
_cell_angle_gamma                90
_cell_volume                     2904.2(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    8185
_cell_measurement_theta_min      2.373
_cell_measurement_theta_max      26.4125
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1672
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    7.999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER Sadabs'
_exptl_absorpt_correction_T_min  0.146884
_exptl_absorpt_correction_T_max  1

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

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromador  graphite
_diffrn_measurement_device_type  'Smart-CCD-1000 BRUKER'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_probe          x-ray
_diffrn_reflns_number            11748
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.691
_diffrn_reflns_theta_max         26.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_number_total             11748
_reflns_number_gt                6967
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Brucker Smart'
_computing_cell_refinement       'Brucker Smart'
_computing_data_reduction        'Brucker Smart'
_computing_structure_solution    'SIR-92 (Altomare, 1994)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_special_details          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)+(0.1474P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11748
_refine_ls_number_parameters     345
_refine_ls_number_restraints     384
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1423
_refine_ls_R_factor_gt           0.0909
_refine_ls_wR_factor_ref         0.2633
_refine_ls_wR_factor_gt          0.2246
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.349
_refine_diff_density_min         -3.885
_refine_diff_density_rms         0.381

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.849 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W -0.15535(8) 0.14051(3) 0.32751(5) 0.0161(3) Uani 1 d . .
W2 W 0.05505(7) 0.14118(3) 0.21810(5) 0.0169(3) Uani 1 d . .
P1 P -0.1491(5) 0.0729(2) 0.1958(3) 0.0192(5) Uani 1 d . .
O1 O -0.3586(13) 0.2462(6) 0.2373(8) 0.0191(10) Uani 1 d . .
O2 O -0.1231(13) 0.2475(6) 0.1144(8) 0.0194(10) Uani 1 d . .
C1 C -0.2857(18) 0.2058(8) 0.2671(12) 0.0179(6) Uani 1 d . .
C2 C -0.0639(19) 0.2079(8) 0.1572(12) 0.0184(6) Uani 1 d . .
C3 C -0.0185(18) 0.2300(8) 0.3722(12) 0.0186(8) Uani 1 d . .
H3A H -0.0275 0.2654 0.3301 0.022 Uiso 1 calc . .
H3B H -0.0114 0.2423 0.4358 0.022 Uiso 1 calc . .
C4 C 0.0715(19) 0.1772(8) 0.3512(12) 0.0187(7) Uani 1 d . .
C5 C 0.1880(19) 0.1553(8) 0.4242(13) 0.0192(9) Uani 1 d . .
C6 C 0.2247(19) 0.0917(9) 0.4391(12) 0.0195(10) Uani 1 d . .
H6 H 0.1689 0.0608 0.4062 0.023 Uiso 1 calc . .
C7 C 0.3430(18) 0.0735(9) 0.5022(12) 0.0197(11) Uani 1 d . .
H7 H 0.3672 0.0309 0.5078 0.024 Uiso 1 calc . .
C8 C 0.4233(19) 0.1163(9) 0.5554(13) 0.0200(11) Uani 1 d . .
C9 C 0.3889(19) 0.1811(9) 0.5409(13) 0.0199(11) Uani 1 d . .
H9 H 0.444 0.2117 0.575 0.024 Uiso 1 calc . .
C10 C 0.2753(19) 0.1989(9) 0.4773(12) 0.0195(10) Uani 1 d . .
H10 H 0.2555 0.2418 0.4691 0.023 Uiso 1 calc . .
C11 C 0.5489(19) 0.0984(9) 0.6245(12) 0.0205(13) Uani 1 d . .
H11A H 0.5232 0.0631 0.6597 0.031 Uiso 1 calc . .
H11B H 0.5754 0.1336 0.6644 0.031 Uiso 1 calc . .
H11C H 0.6288 0.087 0.5941 0.031 Uiso 1 calc . .
C12 C -0.1809(19) 0.0599(9) 0.4279(12) 0.0203(10) Uani 1 d . .
H12 H -0.1281 0.0228 0.4266 0.024 Uiso 1 calc . .
C13 C -0.3266(19) 0.0712(9) 0.3777(12) 0.0203(10) Uani 1 d . .
H13 H -0.3833 0.0442 0.338 0.024 Uiso 1 calc . .
C14 C -0.359(2) 0.1324(8) 0.4046(13) 0.0202(10) Uani 1 d . .
H14 H -0.4454 0.1528 0.3849 0.024 Uiso 1 calc . .
C15 C -0.2491(19) 0.1590(9) 0.4626(13) 0.0200(10) Uani 1 d . .
H15 H -0.2489 0.1993 0.4877 0.024 Uiso 1 calc . .
C16 C -0.1355(19) 0.1144(9) 0.4777(12) 0.0202(10) Uani 1 d . .
H16 H -0.0469 0.1202 0.5141 0.024 Uiso 1 calc . .
C17 C 0.163(2) 0.1433(9) 0.0890(13) 0.0225(11) Uani 1 d . .
H17 H 0.106 0.1512 0.0333 0.027 Uiso 1 calc . .
C18 C 0.2286(19) 0.1892(9) 0.1486(13) 0.0224(11) Uani 1 d . .
H18 H 0.2239 0.2326 0.1386 0.027 Uiso 1 calc . .
C19 C 0.303(2) 0.1591(9) 0.2265(14) 0.0225(11) Uani 1 d . .
H19 H 0.357 0.1786 0.2766 0.027 Uiso 1 calc . .
C20 C 0.2801(19) 0.0933(9) 0.2132(13) 0.0224(11) Uani 1 d . .
H20 H 0.3138 0.0618 0.2547 0.027 Uiso 1 calc . .
C21 C 0.1972(19) 0.0832(9) 0.1265(13) 0.0225(11) Uani 1 d . .
H21 H 0.1706 0.0444 0.0996 0.027 Uiso 1 calc . .
C22 C -0.1261(19) -0.0149(8) 0.2030(13) 0.0197(8) Uani 1 d . .
H22 H -0.1174 -0.0294 0.1411 0.024 Uiso 1 calc . .
C23 C 0.011(2) -0.0368(8) 0.2640(13) 0.0202(9) Uani 1 d . .
H23A H 0.0053 -0.0247 0.3266 0.024 Uiso 1 calc . .
H23B H 0.0934 -0.0159 0.2451 0.024 Uiso 1 calc . .
C24 C 0.0305(18) -0.1085(8) 0.2592(13) 0.0205(10) Uani 1 d . .
H24A H 0.0464 -0.1203 0.1981 0.025 Uiso 1 calc . .
H24B H 0.1148 -0.121 0.3014 0.025 Uiso 1 calc . .
C25 C -0.102(2) -0.1432(8) 0.2832(13) 0.0206(11) Uani 1 d . .
H25A H -0.0896 -0.1883 0.2748 0.025 Uiso 1 calc . .
H25B H -0.1096 -0.1359 0.347 0.025 Uiso 1 calc . .
C26 C -0.2370(19) -0.1218(8) 0.2253(13) 0.0205(10) Uani 1 d . .
H26A H -0.3193 -0.1425 0.2454 0.025 Uiso 1 calc . .
H26B H -0.2343 -0.1336 0.1623 0.025 Uiso 1 calc . .
C27 C -0.2537(19) -0.0506(8) 0.2319(13) 0.0201(9) Uani 1 d . .
H27A H -0.2629 -0.0394 0.2943 0.024 Uiso 1 calc . .
H27B H -0.3413 -0.0377 0.1933 0.024 Uiso 1 calc . .
C28 C -0.2798(19) 0.0762(9) 0.0872(13) 0.0223(7) Uani 1 d . .
H28 H -0.3352 0.0368 0.0843 0.027 Uiso 1 calc . .
C29 C -0.389(2) 0.1296(9) 0.0825(13) 0.0232(9) Uani 1 d . .
H29A H -0.3384 0.1698 0.0898 0.028 Uiso 1 calc . .
H29B H -0.4456 0.1252 0.1318 0.028 Uiso 1 calc . .
C30 C -0.487(2) 0.1287(9) -0.0084(13) 0.0239(10) Uani 1 d . .
H30A H -0.5465 0.0909 -0.0117 0.029 Uiso 1 calc . .
H30B H -0.5513 0.165 -0.0115 0.029 Uiso 1 calc . .
C31 C -0.407(2) 0.1301(9) -0.0889(13) 0.0245(9) Uani 1 d . .
H31A H -0.4742 0.1284 -0.145 0.029 Uiso 1 calc . .
H31B H -0.3526 0.1692 -0.0886 0.029 Uiso 1 calc . .
C32 C -0.307(2) 0.0756(9) -0.0849(13) 0.0247(9) Uani 1 d . .
H32A H -0.2532 0.0774 -0.1362 0.03 Uiso 1 calc . .
H32B H -0.3615 0.0366 -0.0893 0.03 Uiso 1 calc . .
C33 C -0.201(2) 0.0761(10) 0.0049(13) 0.0250(6) Uani 1 d . .
H33A H -0.1389 0.0391 0.0073 0.03 Uiso 1 calc . .
H33B H -0.1398 0.1133 0.0067 0.03 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
W1 C1 1.971(17) . ?
W1 C4 2.244(17) . ?
W1 C16 2.272(18) . ?
W1 C12 2.296(18) . ?
W1 C15 2.330(18) . ?
W1 C3 2.328(17) . ?
W1 C14 2.365(19) . ?
W1 C13 2.371(18) . ?
W1 P1 2.425(5) . ?
W1 W2 2.7279(11) . ?
W2 C2 1.938(18) . ?
W2 C4 2.097(18) . ?
W2 C18 2.286(18) . ?
W2 C17 2.290(18) . ?
W2 C19 2.344(18) . ?
W2 C20 2.352(18) . ?
W2 C21 2.376(18) . ?
W2 P1 2.382(5) . ?
P1 C22 1.871(18) . ?
P1 C28 1.876(18) . ?
O1 C1 1.14(2) . ?
O2 C2 1.14(2) . ?
C3 C4 1.46(2) . ?
C3 H3A 0.97 . ?
C3 H3B 0.97 . ?
C4 C5 1.49(2) . ?
C5 C6 1.40(2) . ?
C5 C10 1.40(2) . ?
C6 C7 1.40(2) . ?
C6 H6 0.93 . ?
C7 C8 1.35(3) . ?
C7 H7 0.93 . ?
C8 C9 1.42(3) . ?
C8 C11 1.49(2) . ?
C9 C10 1.37(2) . ?
C9 H9 0.93 . ?
C10 H10 0.93 . ?
C11 H11A 0.96 . ?
C11 H11B 0.96 . ?
C11 H11C 0.96 . ?
C12 C16 1.40(3) . ?
C12 C13 1.48(2) . ?
C12 H12 0.93 . ?
C13 C14 1.40(3) . ?
C13 H13 0.93 . ?
C14 C15 1.36(3) . ?
C14 H14 0.93 . ?
C15 C16 1.42(3) . ?
C15 H15 0.93 . ?
C16 H16 0.93 . ?
C17 C18 1.39(3) . ?
C17 C21 1.41(3) . ?
C17 H17 0.93 . ?
C18 C19 1.41(3) . ?
C18 H18 0.93 . ?
C19 C20 1.42(3) . ?
C19 H19 0.93 . ?
C20 C21 1.42(3) . ?
C20 H20 0.93 . ?
C21 H21 0.93 . ?
C22 C27 1.53(2) . ?
C22 C23 1.53(2) . ?
C22 H22 0.98 . ?
C23 C24 1.53(2) . ?
C23 H23A 0.97 . ?
C23 H23B 0.97 . ?
C24 C25 1.53(2) . ?
C24 H24A 0.97 . ?
C24 H24B 0.97 . ?
C25 C26 1.50(2) . ?
C25 H25A 0.97 . ?
C25 H25B 0.97 . ?
C26 C27 1.52(2) . ?
C26 H26A 0.97 . ?
C26 H26B 0.97 . ?
C27 H27A 0.97 . ?
C27 H27B 0.97 . ?
C28 C33 1.52(3) . ?
C28 C29 1.52(3) . ?
C28 H28 0.98 . ?
C29 C30 1.52(3) . ?
C29 H29A 0.97 . ?
C29 H29B 0.97 . ?
C30 C31 1.50(3) . ?
C30 H30A 0.97 . ?
C30 H30B 0.97 . ?
C31 C32 1.48(3) . ?
C31 H31A 0.97 . ?
C31 H31B 0.97 . ?
C32 C33 1.54(2) . ?
C32 H32A 0.97 . ?
C32 H32B 0.97 . ?
C33 H33A 0.97 . ?
C33 H33B 0.97 . ?

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 W1 C4 109.9(7) . . ?
C1 W1 C16 124.9(7) . . ?
C4 W1 C16 89.4(6) . . ?
C1 W1 C12 134.2(7) . . ?
C4 W1 C12 110.0(6) . . ?
C16 W1 C12 35.7(6) . . ?
C1 W1 C15 89.1(7) . . ?
C4 W1 C15 106.0(6) . . ?
C16 W1 C15 35.8(6) . . ?
C12 W1 C15 58.8(7) . . ?
C1 W1 C3 80.7(7) . . ?
C4 W1 C3 37.2(6) . . ?
C16 W1 C3 87.5(6) . . ?
C12 W1 C3 121.6(6) . . ?
C15 W1 C3 83.2(6) . . ?
C1 W1 C14 77.3(7) . . ?
C4 W1 C14 139.6(6) . . ?
C16 W1 C14 57.9(6) . . ?
C12 W1 C14 57.8(6) . . ?
C15 W1 C14 33.7(6) . . ?
C3 W1 C14 111.8(6) . . ?
C1 W1 C13 99.9(7) . . ?
C4 W1 C13 146.6(6) . . ?
C16 W1 C13 60.4(6) . . ?
C12 W1 C13 36.8(6) . . ?
C15 W1 C13 58.5(6) . . ?
C3 W1 C13 141.6(6) . . ?
C14 W1 C13 34.4(6) . . ?
C1 W1 P1 97.7(5) . . ?
C4 W1 P1 101.4(5) . . ?
C16 W1 P1 129.4(5) . . ?
C12 W1 P1 95.7(5) . . ?
C15 W1 P1 147.6(5) . . ?
C3 W1 P1 129.1(5) . . ?
C14 W1 P1 117.4(5) . . ?
C13 W1 P1 89.1(5) . . ?
C1 W1 W2 100.5(5) . . ?
C4 W1 W2 48.7(5) . . ?
C16 W1 W2 128.2(5) . . ?
C12 W1 W2 122.7(5) . . ?
C15 W1 W2 154.6(4) . . ?
C3 W1 W2 75.4(4) . . ?
C14 W1 W2 171.7(4) . . ?
C13 W1 W2 140.4(5) . . ?
P1 W1 W2 54.69(11) . . ?
C2 W2 C4 97.5(7) . . ?
C2 W2 C18 82.3(7) . . ?
C4 W2 C18 107.5(7) . . ?
C2 W2 C17 83.8(7) . . ?
C4 W2 C17 142.7(7) . . ?
C18 W2 C17 35.4(6) . . ?
C2 W2 C19 114.0(7) . . ?
C4 W2 C19 87.4(7) . . ?
C18 W2 C19 35.5(6) . . ?
C17 W2 C19 59.0(7) . . ?
C2 W2 C20 139.3(7) . . ?
C4 W2 C20 104.0(7) . . ?
C18 W2 C20 58.4(7) . . ?
C17 W2 C20 58.3(7) . . ?
C19 W2 C20 35.2(6) . . ?
C2 W2 C21 116.3(7) . . ?
C4 W2 C21 138.8(7) . . ?
C18 W2 C21 58.5(7) . . ?
C17 W2 C21 35.0(6) . . ?
C19 W2 C21 58.6(7) . . ?
C20 W2 C21 34.9(6) . . ?
C2 W2 P1 88.8(5) . . ?
C4 W2 P1 107.4(5) . . ?
C18 W2 P1 144.8(5) . . ?
C17 W2 P1 109.9(5) . . ?
C19 W2 P1 151.3(5) . . ?
C20 W2 P1 116.2(5) . . ?
C21 W2 P1 96.6(5) . . ?
C2 W2 W1 82.1(5) . . ?
C4 W2 W1 53.5(5) . . ?
C18 W2 W1 153.3(5) . . ?
C17 W2 W1 160.3(5) . . ?
C19 W2 W1 140.1(5) . . ?
C20 W2 W1 138.2(5) . . ?
C21 W2 W1 148.2(5) . . ?
P1 W2 W1 56.17(12) . . ?
C22 P1 C28 98.1(8) . . ?
C22 P1 W2 120.6(6) . . ?
C28 P1 W2 120.6(6) . . ?
C22 P1 W1 123.7(6) . . ?
C28 P1 W1 125.3(6) . . ?
W2 P1 W1 69.14(13) . . ?
O1 C1 W1 175.3(15) . . ?
O2 C2 W2 172.2(15) . . ?
C4 C3 W1 68.3(10) . . ?
C4 C3 H3A 116.8 . . ?
W1 C3 H3A 116.8 . . ?
C4 C3 H3B 116.8 . . ?
W1 C3 H3B 116.8 . . ?
H3A C3 H3B 113.9 . . ?
C3 C4 C5 117.9(16) . . ?
C3 C4 W2 120.8(13) . . ?
C5 C4 W2 120.9(12) . . ?
C3 C4 W1 74.5(10) . . ?
C5 C4 W1 125.7(12) . . ?
W2 C4 W1 77.8(6) . . ?
C6 C5 C10 115.8(16) . . ?
C6 C5 C4 123.3(16) . . ?
C10 C5 C4 120.6(16) . . ?
C5 C6 C7 121.6(17) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C8 C7 C6 121.7(18) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C7 C8 C9 117.6(17) . . ?
C7 C8 C11 123.1(17) . . ?
C9 C8 C11 119.2(16) . . ?
C10 C9 C8 120.5(17) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C5 122.6(17) . . ?
C9 C10 H10 118.7 . . ?
C5 C10 H10 118.7 . . ?
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(16) . . ?
C16 C12 W1 71.2(10) . . ?
C13 C12 W1 74.3(10) . . ?
C16 C12 H12 125.7 . . ?
C13 C12 H12 125.7 . . ?
W1 C12 H12 120.5 . . ?
C14 C13 C12 103.2(16) . . ?
C14 C13 W1 72.6(11) . . ?
C12 C13 W1 68.8(9) . . ?
C14 C13 H13 128.4 . . ?
C12 C13 H13 128.4 . . ?
W1 C13 H13 122.1 . . ?
C15 C14 C13 112.9(17) . . ?
C15 C14 W1 71.8(11) . . ?
C13 C14 W1 73.1(11) . . ?
C15 C14 H14 123.6 . . ?
C13 C14 H14 123.6 . . ?
W1 C14 H14 123.1 . . ?
C14 C15 C16 107.8(17) . . ?
C14 C15 W1 74.5(11) . . ?
C16 C15 W1 69.8(10) . . ?
C14 C15 H15 126.1 . . ?
C16 C15 H15 126.1 . . ?
W1 C15 H15 121.2 . . ?
C12 C16 C15 107.4(16) . . ?
C12 C16 W1 73.1(10) . . ?
C15 C16 W1 74.3(11) . . ?
C12 C16 H16 126.3 . . ?
C15 C16 H16 126.3 . . ?
W1 C16 H16 118.3 . . ?
C18 C17 C21 109.0(18) . . ?
C18 C17 W2 72.1(11) . . ?
C21 C17 W2 75.9(11) . . ?
C18 C17 H17 125.5 . . ?
C21 C17 H17 125.5 . . ?
W2 C17 H17 118.4 . . ?
C17 C18 C19 108.9(17) . . ?
C17 C18 W2 72.4(11) . . ?
C19 C18 W2 74.5(11) . . ?
C17 C18 H18 125.5 . . ?
C19 C18 H18 125.5 . . ?
W2 C18 H18 119.3 . . ?
C18 C19 C20 106.3(17) . . ?
C18 C19 W2 70.0(10) . . ?
C20 C19 W2 72.7(10) . . ?
C18 C19 H19 126.8 . . ?
C20 C19 H19 126.8 . . ?
W2 C19 H19 122.2 . . ?
C21 C20 C19 109.1(17) . . ?
C21 C20 W2 73.5(11) . . ?
C19 C20 W2 72.1(10) . . ?
C21 C20 H20 125.5 . . ?
C19 C20 H20 125.5 . . ?
W2 C20 H20 120.6 . . ?
C17 C21 C20 106.5(17) . . ?
C17 C21 W2 69.1(10) . . ?
C20 C21 W2 71.6(11) . . ?
C17 C21 H21 126.7 . . ?
C20 C21 H21 126.7 . . ?
W2 C21 H21 124.2 . . ?
C27 C22 C23 108.0(15) . . ?
C27 C22 P1 114.7(12) . . ?
C23 C22 P1 114.5(12) . . ?
C27 C22 H22 106.3 . . ?
C23 C22 H22 106.3 . . ?
P1 C22 H22 106.3 . . ?
C22 C23 C24 111.8(14) . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C25 C24 C23 110.9(15) . . ?
C25 C24 H24A 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108 . . ?
C26 C25 C24 111.8(15) . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 C27 110.5(15) . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C26 C27 C22 112.3(15) . . ?
C26 C27 H27A 109.1 . . ?
C22 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
C22 C27 H27B 109.1 . . ?
H27A C27 H27B 107.9 . . ?
C33 C28 C29 111.7(16) . . ?
C33 C28 P1 110.6(12) . . ?
C29 C28 P1 114.8(13) . . ?
C33 C28 H28 106.4 . . ?
C29 C28 H28 106.4 . . ?
P1 C28 H28 106.4 . . ?
C28 C29 C30 110.6(16) . . ?
C28 C29 H29A 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C31 C30 C29 112.9(16) . . ?
C31 C30 H30A 109 . . ?
C29 C30 H30A 109 . . ?
C31 C30 H30B 109 . . ?
C29 C30 H30B 109 . . ?
H30A C30 H30B 107.8 . . ?
C32 C31 C30 110.0(16) . . ?
C32 C31 H31A 109.7 . . ?
C30 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
C30 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C31 C32 C33 110.8(16) . . ?
C31 C32 H32A 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C28 C33 C32 111.2(15) . . ?
C28 C33 H33A 109.4 . . ?
C32 C33 H33A 109.4 . . ?
C28 C33 H33B 109.4 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 108 . . ?

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: petroleum ether and toluene'
####################################################################### 
# 
# 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_compound7
_database_code_depnum_ccdc_archive 'CCDC 1430472'
_audit_update_record             
;
2015-12-18 deposited with the CCDC.
2016-02-08 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 H41 O6 P W2'
_chemical_formula_sum            'C32 H41 O6 P W2'
_chemical_formula_weight         920.30
_chemical_compound_source        'synthesis as described'

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

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

_cell_length_a                   11.744(5)
_cell_length_b                   15.106(5)
_cell_length_c                   19.242(5)
_cell_angle_alpha                103.203(5)
_cell_angle_beta                 105.118(5)
_cell_angle_gamma                93.143(5)
_cell_volume                     3184.5(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    5939
_cell_measurement_theta_min      2.415
_cell_measurement_theta_max      28.23
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.92
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1776
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    7.31
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER Sadabs'
_exptl_absorpt_correction_T_min  0.4143
_exptl_absorpt_correction_T_max  0.6205

#----------------------------------------------------------------------------#
#                   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_number            75626
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.133
_diffrn_reflns_theta_max         26.372
_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             13010
_reflns_number_gt                10356
_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   geom

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

_refine_special_details          'Twin, 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)+(0.1229P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13010
_refine_ls_number_parameters     633
_refine_ls_number_restraints     7
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0625
_refine_ls_wR_factor_ref         0.1759
_refine_ls_wR_factor_gt          0.1648
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         5.527
_refine_diff_density_min         -5.484
_refine_diff_density_rms         0.388

# 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 0.000 0.000 0.500 100 45 ' '
2 0.358 0.333 0.927 8 2 ' '
3 0.505 0.507 1.003 45 10 ' '
4 0.657 0.680 0.079 7 2 ' '
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.849 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.64581(3) 0.26119(3) 0.19778(2) 0.01862(12) Uani 1 d . .
W2 W 0.75175(4) 0.27846(3) 0.35752(2) 0.02056(12) Uani 1 d . .
P1 P 0.6232(2) 0.38050(17) 0.30381(14) 0.0208(5) Uani 1 d . .
O1 O 0.7453(7) 0.4047(5) 0.1281(4) 0.0321(17) Uiso 1 d . .
O2 O 0.5114(6) 0.1715(5) 0.3493(4) 0.0289(17) Uani 1 d . .
O3 O 0.9004(7) 0.1696(5) 0.1083(4) 0.0305(17) Uani 1 d . .
O4 O 0.9656(6) 0.3165(5) 0.1737(4) 0.0259(16) Uani 1 d . .
O5 O 0.6196(7) 0.0207(5) 0.2475(4) 0.0311(17) Uani 1 d . .
O6 O 0.7401(7) 0.0396(5) 0.3631(4) 0.0359(18) Uiso 1 d . .
C1 C 0.7104(9) 0.3514(7) 0.1552(6) 0.022(2) Uiso 1 d . .
C2 C 0.5987(9) 0.2102(7) 0.3476(6) 0.023(2) Uiso 1 d . .
C3 C 0.8261(9) 0.3077(7) 0.2739(5) 0.023(2) Uani 1 d . .
H3 H 0.8645 0.3693 0.28 0.027 Uiso 1 calc . .
C4 C 0.8366(9) 0.2330(6) 0.2155(6) 0.021(2) Uani 1 d . .
C5 C 0.7760(9) 0.1521(7) 0.2200(6) 0.026(2) Uani 1 d . .
H5 H 0.7677 0.0969 0.1797 0.031 Uiso 1 calc . .
C6 C 0.7871(9) 0.1399(7) 0.2949(6) 0.024(2) Uiso 1 d . .
H6 H 0.8693 0.1306 0.317 0.029 Uiso 1 calc . .
C7 C 0.9003(8) 0.2344(6) 0.1594(5) 0.0183(19) Uiso 1 d . .
C8 C 1.0274(10) 0.3260(8) 0.1191(6) 0.033(2) Uiso 1 d . .
H8A H 1.0852 0.2835 0.1187 0.049 Uiso 1 calc . .
H8B H 1.0666 0.3873 0.1318 0.049 Uiso 1 calc . .
H8C H 0.9712 0.3134 0.0708 0.049 Uiso 1 calc . .
C9 C 0.7070(11) 0.0621(7) 0.2962(6) 0.030(2) Uani 1 d . .
C10 C 0.6557(11) -0.0266(9) 0.3735(7) 0.045(3) Uiso 1 d . .
H10A H 0.5764 -0.018 0.3487 0.068 Uiso 1 calc . .
H10B H 0.664 -0.0181 0.4256 0.068 Uiso 1 calc . .
H10C H 0.6708 -0.0875 0.353 0.068 Uiso 1 calc . .
C11 C 0.5302(9) 0.1219(7) 0.1301(6) 0.027(2) Uani 1 d . .
H11 H 0.5567 0.0656 0.133 0.033 Uiso 1 calc . .
C12 C 0.4651(9) 0.1707(8) 0.1737(6) 0.029(2) Uani 1 d . .
H12 H 0.4437 0.153 0.2123 0.034 Uiso 1 calc . .
C13 C 0.4367(10) 0.2506(8) 0.1506(7) 0.035(3) Uani 1 d . .
H13 H 0.3916 0.2935 0.1696 0.042 Uiso 1 calc . .
C14 C 0.4897(11) 0.2531(8) 0.0935(6) 0.038(3) Uani 1 d . .
H14 H 0.4864 0.2992 0.0685 0.045 Uiso 1 calc . .
C15 C 0.5486(9) 0.1748(7) 0.0801(6) 0.023(2) Uiso 1 d . .
H15 H 0.5913 0.1603 0.0454 0.028 Uiso 1 calc . .
C16 C 0.8886(12) 0.2452(10) 0.4567(8) 0.048(3) Uiso 1 d . .
H16 H 0.911 0.1866 0.4531 0.057 Uiso 1 calc . .
C17 C 0.8017(18) 0.2768(14) 0.4814(11) 0.089(6) Uiso 1 d . .
H17 H 0.7525 0.2432 0.4994 0.107 Uiso 1 calc . .
C18 C 0.7915(13) 0.3669(13) 0.4776(7) 0.069(4) Uani 1 d . .
H18 H 0.7362 0.4042 0.4909 0.083 Uiso 1 calc . .
C19 C 0.8876(14) 0.3883(13) 0.4481(7) 0.066(4) Uani 1 d . .
H19 H 0.9089 0.4436 0.4385 0.079 Uiso 1 calc . .
C20 C 0.9385(13) 0.3131(15) 0.4376(8) 0.076(6) Uani 1 d . .
H20 H 1.0036 0.308 0.4186 0.091 Uiso 1 calc . .
C21 C 0.4770(9) 0.3811(7) 0.3242(6) 0.024(2) Uani 1 d . .
H21 H 0.4376 0.3181 0.3032 0.028 Uiso 1 calc . .
C22 C 0.4852(10) 0.4027(8) 0.4076(6) 0.031(3) Uani 1 d . .
H22A H 0.5395 0.3651 0.4312 0.038 Uiso 1 calc . .
H22B H 0.5172 0.4663 0.4305 0.038 Uiso 1 calc . .
C23 C 0.3645(10) 0.3852(8) 0.4211(6) 0.034(3) Uani 1 d . .
H23A H 0.3728 0.4017 0.4741 0.041 Uiso 1 calc . .
H23B H 0.3349 0.3206 0.402 0.041 Uiso 1 calc . .
C24 C 0.2761(11) 0.4414(8) 0.3826(7) 0.038(3) Uani 1 d . .
H24A H 0.3004 0.5059 0.4067 0.046 Uiso 1 calc . .
H24B H 0.1983 0.4255 0.388 0.046 Uiso 1 calc . .
C25 C 0.2674(9) 0.4251(7) 0.2995(6) 0.027(2) Uani 1 d . .
H25A H 0.233 0.3626 0.2739 0.032 Uiso 1 calc . .
H25B H 0.2155 0.4658 0.2782 0.032 Uiso 1 calc . .
C26 C 0.3896(9) 0.4422(7) 0.2878(6) 0.026(2) Uani 1 d . .
H26A H 0.421 0.5062 0.3094 0.032 Uiso 1 calc . .
H26B H 0.3822 0.4288 0.2349 0.032 Uiso 1 calc . .
C27 C 0.6793(10) 0.4996(7) 0.3081(6) 0.029(2) Uani 1 d . .
H27 H 0.7604 0.4964 0.3038 0.035 Uiso 1 calc . .
C28 C 0.6157(10) 0.5399(7) 0.2446(7) 0.033(3) Uani 1 d . .
H28A H 0.609 0.4971 0.1973 0.04 Uiso 1 calc . .
H28B H 0.5362 0.5498 0.2478 0.04 Uiso 1 calc . .
C29 C 0.6838(12) 0.6291(9) 0.2489(8) 0.048(3) Uiso 1 d . .
H29A H 0.7617 0.618 0.2429 0.058 Uiso 1 calc . .
H29B H 0.6424 0.6539 0.2084 0.058 Uiso 1 calc . .
C30 C 0.6979(13) 0.6978(9) 0.3213(11) 0.066(5) Uani 1 d . .
H30A H 0.6204 0.7126 0.3256 0.079 Uiso 1 calc . .
H30B H 0.744 0.7536 0.3223 0.079 Uiso 1 calc . .
C31 C 0.7594(13) 0.6613(9) 0.3863(9) 0.058(4) Uani 1 d . .
H31A H 0.7621 0.705 0.4324 0.069 Uiso 1 calc . .
H31B H 0.8405 0.6534 0.3854 0.069 Uiso 1 calc . .
C32 C 0.6929(11) 0.5687(8) 0.3828(7) 0.039(3) Uani 1 d . .
H32A H 0.6149 0.578 0.3894 0.047 Uiso 1 calc . .
H32B H 0.7364 0.5442 0.423 0.047 Uiso 1 calc . .
W1B W 0.83534(4) 0.23994(3) 0.72757(2) 0.02050(12) Uani 1 d . .
W2B W 0.73760(4) 0.21643(3) 0.84864(2) 0.01952(12) Uani 1 d . .
P1B P 0.8803(2) 0.12647(18) 0.80295(14) 0.0220(5) Uani 1 d . .
O1B O 0.7496(7) 0.0934(5) 0.5750(4) 0.0325(18) Uani 1 d . .
O2B O 0.9635(8) 0.3479(6) 0.9473(5) 0.041(2) Uani 1 d . .
O3B O 0.5732(7) 0.3042(5) 0.5832(4) 0.0356(18) Uani 1 d . .
O4B O 0.5162(6) 0.1593(5) 0.5815(4) 0.0290(17) Uani 1 d . .
O5B O 0.8083(9) 0.4845(6) 0.8661(5) 0.050(2) Uani 1 d . .
O6B O 0.6851(10) 0.4510(6) 0.9321(5) 0.055(3) Uani 1 d . .
C1B C 0.7794(9) 0.1467(7) 0.6335(5) 0.022(2) Uani 1 d . .
C2B C 0.8829(9) 0.3011(7) 0.9082(6) 0.026(2) Uani 1 d . .
C3B C 0.6612(8) 0.1765(6) 0.7297(5) 0.0184(19) Uiso 1 d . .
H3B H 0.6307 0.1127 0.7033 0.022 Uiso 1 calc . .
C4B C 0.6388(8) 0.2514(7) 0.6926(5) 0.022(2) Uiso 1 d . .
C5B C 0.6902(9) 0.3345(7) 0.7439(6) 0.023(2) Uani 1 d . .
H5B H 0.6905 0.389 0.7243 0.027 Uiso 1 calc . .
C6B C 0.6723(9) 0.3468(7) 0.8175(6) 0.027(2) Uiso 1 d . .
H6B H 0.5867 0.3435 0.812 0.033 Uiso 1 calc . .
C7B C 0.5752(10) 0.2421(8) 0.6137(6) 0.028(2) Uani 1 d . .
C8B C 0.4512(12) 0.1434(9) 0.5031(6) 0.042(3) Uani 1 d . .
H8B1 H 0.4051 0.1929 0.4963 0.063 Uiso 1 calc . .
H8B2 H 0.3992 0.0869 0.4876 0.063 Uiso 1 calc . .
H8B3 H 0.5064 0.14 0.4738 0.063 Uiso 1 calc . .
C9B C 0.7306(10) 0.4329(8) 0.8720(7) 0.035(3) Uiso 1 d . .
C10B C 0.751(2) 0.5298(11) 0.9916(9) 0.123(11) Uani 1 d . .
H10D H 0.8304 0.5173 1.0114 0.185 Uiso 1 calc . .
H10E H 0.712 0.5412 1.0304 0.185 Uiso 1 calc . .
H10F H 0.753 0.5828 0.972 0.185 Uiso 1 calc . .
C41 C 0.9702(10) 0.2759(8) 0.6651(7) 0.038(3) Uiso 1 d . .
H41 H 0.9655 0.2422 0.6173 0.045 Uiso 1 calc . .
C42 C 0.9136(12) 0.3534(9) 0.6833(7) 0.044(3) Uiso 1 d . .
H42 H 0.8636 0.379 0.6492 0.053 Uiso 1 calc . .
C43 C 0.9430(11) 0.3857(8) 0.7589(7) 0.036(3) Uani 1 d . .
H43 H 0.9177 0.437 0.7849 0.043 Uiso 1 calc . .
C44 C 1.0181(10) 0.3275(7) 0.7899(7) 0.031(2) Uiso 1 d . .
H44 H 1.0512 0.3334 0.8405 0.038 Uiso 1 calc . .
C45 C 1.0352(10) 0.2582(8) 0.7313(6) 0.035(3) Uiso 1 d . .
H45 H 1.0807 0.2103 0.7361 0.042 Uiso 1 calc . .
C46 C 0.5556(10) 0.1565(9) 0.8570(7) 0.036(3) Uani 1 d . .
H46 H 0.4871 0.1445 0.8172 0.044 Uiso 1 calc . .
C47 C 0.6384(12) 0.0960(8) 0.8710(7) 0.043(3) Uani 1 d . .
H47 H 0.6354 0.037 0.8421 0.051 Uiso 1 calc . .
C48 C 0.7284(11) 0.1400(9) 0.9371(7) 0.041(3) Uiso 1 d . .
H48 H 0.7955 0.1157 0.9593 0.049 Uiso 1 calc . .
C49 C 0.6964(11) 0.2275(9) 0.9625(7) 0.042(3) Uiso 1 d . .
H49 H 0.7375 0.2714 1.0055 0.051 Uiso 1 calc . .
C50 C 0.5909(12) 0.2362(8) 0.9108(7) 0.041(3) Uani 1 d . .
H50 H 0.5516 0.2881 0.9131 0.049 Uiso 1 calc . .
C51 C 0.8404(9) 0.0040(7) 0.7503(6) 0.025(2) Uani 1 d . .
H51 H 0.7559 -0.0016 0.7237 0.03 Uiso 1 calc . .
C52 C 0.9023(11) -0.0278(7) 0.6903(6) 0.030(2) Uani 1 d . .
H52A H 0.8916 0.0133 0.6577 0.036 Uiso 1 calc . .
H52B H 0.9868 -0.0247 0.7135 0.036 Uiso 1 calc . .
C53 C 0.8549(11) -0.1248(8) 0.6444(6) 0.034(3) Uani 1 d . .
H53A H 0.8974 -0.1429 0.6074 0.041 Uiso 1 calc . .
H53B H 0.7713 -0.1282 0.6188 0.041 Uiso 1 calc . .
C54 C 0.8719(10) -0.1891(7) 0.6964(6) 0.032(2) Uani 1 d . .
H54A H 0.8413 -0.2514 0.6677 0.038 Uiso 1 calc . .
H54B H 0.9559 -0.1875 0.7201 0.038 Uiso 1 calc . .
C55 C 0.8076(10) -0.1611(7) 0.7556(6) 0.030(2) Uani 1 d . .
H55A H 0.7227 -0.1681 0.732 0.036 Uiso 1 calc . .
H55B H 0.8221 -0.2013 0.7889 0.036 Uiso 1 calc . .
C56 C 0.8484(9) -0.0624(7) 0.8004(6) 0.025(2) Uani 1 d . .
H56A H 0.93 -0.0576 0.8305 0.029 Uiso 1 calc . .
H56B H 0.7996 -0.0451 0.8338 0.029 Uiso 1 calc . .
C61 C 1.0316(9) 0.1357(8) 0.8683(6) 0.027(2) Uani 1 d . .
H61 H 1.0624 0.2007 0.8808 0.032 Uiso 1 calc . .
C62 C 1.0322(11) 0.1161(9) 0.9430(6) 0.036(3) Uani 1 d . .
H62A H 1.0021 0.0524 0.9348 0.043 Uiso 1 calc . .
H62B H 0.9794 0.1536 0.9646 0.043 Uiso 1 calc . .
C63 C 1.1563(10) 0.1358(8) 0.9977(6) 0.034(3) Uani 1 d . .
H63A H 1.183 0.2009 1.0107 0.041 Uiso 1 calc . .
H63B H 1.1536 0.1186 1.0429 0.041 Uiso 1 calc . .
C64 C 1.2439(10) 0.0826(8) 0.9640(7) 0.041(3) Uani 1 d . .
H64A H 1.3226 0.0978 0.9989 0.05 Uiso 1 calc . .
H64B H 1.2208 0.0174 0.9549 0.05 Uiso 1 calc . .
C65 C 1.2475(10) 0.1041(9) 0.8934(7) 0.037(3) Uani 1 d . .
H65A H 1.302 0.0678 0.8726 0.044 Uiso 1 calc . .
H65B H 1.2774 0.1683 0.9033 0.044 Uiso 1 calc . .
C66 C 1.1246(9) 0.0847(8) 0.8365(6) 0.030(2) Uani 1 d . .
H66A H 1.099 0.0193 0.8219 0.036 Uiso 1 calc . .
H66B H 1.1298 0.1037 0.7924 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
W1 C1 1.956(11) . ?
W1 C3 2.207(10) . ?
W1 C4 2.256(10) . ?
W1 C15 2.296(10) . ?
W1 C14 2.312(11) . ?
W1 C11 2.340(10) . ?
W1 C12 2.338(11) . ?
W1 C5 2.344(10) . ?
W1 C13 2.368(12) . ?
W1 P1 2.477(3) . ?
W1 W2 2.9440(9) . ?
W2 C2 1.964(10) . ?
W2 C3 2.136(9) . ?
W2 C20 2.281(15) . ?
W2 C6 2.282(10) . ?
W2 C19 2.297(16) . ?
W2 C18 2.303(12) . ?
W2 C17 2.31(2) . ?
W2 C16 2.325(14) . ?
W2 P1 2.427(3) . ?
P1 C21 1.858(9) . ?
P1 C27 1.857(11) . ?
O1 C1 1.163(13) . ?
O2 C2 1.164(12) . ?
O3 C7 1.219(11) . ?
O4 C7 1.353(11) . ?
O4 C8 1.451(13) . ?
O5 C9 1.218(13) . ?
O6 C9 1.370(13) . ?
O6 C10 1.452(15) . ?
C3 C4 1.436(13) . ?
C3 H3 0.98 . ?
C4 C5 1.412(13) . ?
C4 C7 1.468(14) . ?
C5 C6 1.467(14) . ?
C5 H5 0.98 . ?
C6 C9 1.474(15) . ?
C6 H6 0.98 . ?
C8 H8A 0.96 . ?
C8 H8B 0.96 . ?
C8 H8C 0.96 . ?
C10 H10A 0.96 . ?
C10 H10B 0.96 . ?
C10 H10C 0.96 . ?
C11 C12 1.395(14) . ?
C11 C15 1.432(15) . ?
C11 H11 0.93 . ?
C12 C13 1.406(16) . ?
C12 H12 0.93 . ?
C13 C14 1.403(16) . ?
C13 H13 0.93 . ?
C14 C15 1.411(16) . ?
C14 H14 0.93 . ?
C15 H15 0.93 . ?
C16 C20 1.32(2) . ?
C16 C17 1.30(2) . ?
C16 H16 0.93 . ?
C17 C18 1.39(3) . ?
C17 H17 0.93 . ?
C18 C19 1.44(2) . ?
C18 H18 0.93 . ?
C19 C20 1.31(2) . ?
C19 H19 0.93 . ?
C20 H20 0.93 . ?
C21 C22 1.539(14) . ?
C21 C26 1.556(14) . ?
C21 H21 0.98 . ?
C22 C23 1.526(15) . ?
C22 H22A 0.97 . ?
C22 H22B 0.97 . ?
C23 C24 1.526(17) . ?
C23 H23A 0.97 . ?
C23 H23B 0.97 . ?
C24 C25 1.537(16) . ?
C24 H24A 0.97 . ?
C24 H24B 0.97 . ?
C25 C26 1.527(13) . ?
C25 H25A 0.97 . ?
C25 H25B 0.97 . ?
C26 H26A 0.97 . ?
C26 H26B 0.97 . ?
C27 C28 1.528(16) . ?
C27 C32 1.536(15) . ?
C27 H27 0.98 . ?
C28 C29 1.503(17) . ?
C28 H28A 0.97 . ?
C28 H28B 0.97 . ?
C29 C30 1.50(2) . ?
C29 H29A 0.97 . ?
C29 H29B 0.97 . ?
C30 C31 1.51(2) . ?
C30 H30A 0.97 . ?
C30 H30B 0.97 . ?
C31 C32 1.544(17) . ?
C31 H31A 0.97 . ?
C31 H31B 0.97 . ?
C32 H32A 0.97 . ?
C32 H32B 0.97 . ?
W1B C1B 1.950(10) . ?
W1B C3B 2.225(10) . ?
W1B C4B 2.258(10) . ?
W1B C45 2.328(12) . ?
W1B C5B 2.321(10) . ?
W1B C44 2.328(11) . ?
W1B C42 2.326(14) . ?
W1B C41 2.334(13) . ?
W1B C43 2.346(11) . ?
W1B P1B 2.481(3) . ?
W1B W2B 2.9323(8) . ?
W2B C2B 1.982(11) . ?
W2B C3B 2.155(9) . ?
W2B C48 2.285(13) . ?
W2B C47 2.288(11) . ?
W2B C6B 2.300(11) . ?
W2B C50 2.336(12) . ?
W2B C49 2.335(13) . ?
W2B C46 2.334(11) . ?
W2B P1B 2.429(3) . ?
P1B C51 1.863(11) . ?
P1B C61 1.867(10) . ?
O1B C1B 1.179(12) . ?
O2B C2B 1.129(13) . ?
O3B C7B 1.213(13) . ?
O4B C7B 1.325(13) . ?
O4B C8B 1.459(12) . ?
O5B C9B 1.212(14) . ?
O6B C9B 1.375(14) . ?
O6B C10B 1.463(18) . ?
C3B C4B 1.470(14) . ?
C3B H3B 0.98 . ?
C4B C5B 1.398(13) . ?
C4B C7B 1.477(14) . ?
C5B C6B 1.459(14) . ?
C5B H5B 0.98 . ?
C6B C9B 1.471(15) . ?
C6B H6B 0.98 . ?
C8B H8B1 0.96 . ?
C8B H8B2 0.96 . ?
C8B H8B3 0.96 . ?
C10B H10D 0.96 . ?
C10B H10E 0.96 . ?
C10B H10F 0.96 . ?
C41 C45 1.396(17) . ?
C41 C42 1.398(17) . ?
C41 H41 0.93 . ?
C42 C43 1.367(17) . ?
C42 H42 0.93 . ?
C43 C44 1.399(16) . ?
C43 H43 0.93 . ?
C44 C45 1.418(15) . ?
C44 H44 0.93 . ?
C45 H45 0.93 . ?
C46 C50 1.358(17) . ?
C46 C47 1.389(17) . ?
C46 H46 0.93 . ?
C47 C48 1.418(18) . ?
C47 H47 0.93 . ?
C48 C49 1.408(17) . ?
C48 H48 0.93 . ?
C49 C50 1.406(18) . ?
C49 H49 0.93 . ?
C50 H50 0.93 . ?
C51 C52 1.522(14) . ?
C51 C56 1.532(14) . ?
C51 H51 0.98 . ?
C52 C53 1.517(15) . ?
C52 H52A 0.97 . ?
C52 H52B 0.97 . ?
C53 C54 1.532(15) . ?
C53 H53A 0.97 . ?
C53 H53B 0.97 . ?
C54 C55 1.520(14) . ?
C54 H54A 0.97 . ?
C54 H54B 0.97 . ?
C55 C56 1.521(14) . ?
C55 H55A 0.97 . ?
C55 H55B 0.97 . ?
C56 H56A 0.97 . ?
C56 H56B 0.97 . ?
C61 C62 1.530(15) . ?
C61 C66 1.545(14) . ?
C61 H61 0.98 . ?
C62 C63 1.526(15) . ?
C62 H62A 0.97 . ?
C62 H62B 0.97 . ?
C63 C64 1.526(16) . ?
C63 H63A 0.97 . ?
C63 H63B 0.97 . ?
C64 C65 1.477(18) . ?
C64 H64A 0.97 . ?
C64 H64B 0.97 . ?
C65 C66 1.534(15) . ?
C65 H65A 0.97 . ?
C65 H65B 0.97 . ?
C66 H66A 0.97 . ?
C66 H66B 0.97 . ?

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 W1 C3 76.4(4) . . ?
C1 W1 C4 78.0(4) . . ?
C3 W1 C4 37.5(3) . . ?
C1 W1 C15 89.8(4) . . ?
C3 W1 C15 141.5(4) . . ?
C4 W1 C15 104.9(3) . . ?
C1 W1 C14 79.3(4) . . ?
C3 W1 C14 155.7(4) . . ?
C4 W1 C14 133.9(4) . . ?
C15 W1 C14 35.7(4) . . ?
C1 W1 C11 125.5(4) . . ?
C3 W1 C11 137.6(4) . . ?
C4 W1 C11 105.9(4) . . ?
C15 W1 C11 36.0(4) . . ?
C14 W1 C11 58.8(4) . . ?
C1 W1 C12 137.1(4) . . ?
C3 W1 C12 146.3(4) . . ?
C4 W1 C12 134.4(4) . . ?
C15 W1 C12 58.8(4) . . ?
C14 W1 C12 58.0(4) . . ?
C11 W1 C12 34.7(3) . . ?
C1 W1 C5 111.5(4) . . ?
C3 W1 C5 61.1(4) . . ?
C4 W1 C5 35.7(3) . . ?
C15 W1 C5 92.7(4) . . ?
C14 W1 C5 128.2(4) . . ?
C11 W1 C5 76.6(4) . . ?
C12 W1 C5 99.3(4) . . ?
C1 W1 C13 105.5(4) . . ?
C3 W1 C13 159.3(4) . . ?
C4 W1 C13 163.0(4) . . ?
C15 W1 C13 58.9(4) . . ?
C14 W1 C13 34.9(4) . . ?
C11 W1 C13 58.2(4) . . ?
C12 W1 C13 34.8(4) . . ?
C5 W1 C13 132.9(4) . . ?
C1 W1 P1 92.7(3) . . ?
C3 W1 P1 73.7(3) . . ?
C4 W1 P1 111.0(3) . . ?
C15 W1 P1 143.7(2) . . ?
C14 W1 P1 109.6(3) . . ?
C11 W1 P1 131.4(3) . . ?
C12 W1 P1 97.2(3) . . ?
C5 W1 P1 119.6(3) . . ?
C13 W1 P1 85.6(3) . . ?
C1 W1 W2 116.6(3) . . ?
C3 W1 W2 46.3(2) . . ?
C4 W1 W2 71.7(3) . . ?
C15 W1 W2 151.0(3) . . ?
C14 W1 W2 154.0(3) . . ?
C11 W1 W2 115.9(3) . . ?
C12 W1 W2 102.2(3) . . ?
C5 W1 W2 67.5(3) . . ?
C13 W1 W2 119.3(3) . . ?
P1 W1 W2 52.34(6) . . ?
C2 W2 C3 130.0(4) . . ?
C2 W2 C20 139.0(6) . . ?
C3 W2 C20 87.7(5) . . ?
C2 W2 C6 83.1(4) . . ?
C3 W2 C6 74.9(4) . . ?
C20 W2 C6 94.4(6) . . ?
C2 W2 C19 136.6(5) . . ?
C3 W2 C19 91.0(5) . . ?
C20 W2 C19 33.3(6) . . ?
C6 W2 C19 127.1(5) . . ?
C2 W2 C18 100.0(6) . . ?
C3 W2 C18 125.7(6) . . ?
C20 W2 C18 57.1(5) . . ?
C6 W2 C18 139.5(5) . . ?
C19 W2 C18 36.6(6) . . ?
C2 W2 C17 86.8(6) . . ?
C3 W2 C17 142.2(6) . . ?
C20 W2 C17 54.5(6) . . ?
C6 W2 C17 106.0(6) . . ?
C19 W2 C17 57.5(7) . . ?
C18 W2 C17 35.0(6) . . ?
C2 W2 C16 106.4(5) . . ?
C3 W2 C16 114.2(4) . . ?
C20 W2 C16 33.3(6) . . ?
C6 W2 C16 82.6(4) . . ?
C19 W2 C16 57.0(6) . . ?
C18 W2 C16 57.6(5) . . ?
C17 W2 C16 32.7(5) . . ?
C2 W2 P1 82.1(3) . . ?
C3 W2 P1 75.9(3) . . ?
C20 W2 P1 128.7(6) . . ?
C6 W2 P1 125.9(3) . . ?
C19 W2 P1 97.8(4) . . ?
C18 W2 P1 94.4(4) . . ?
C17 W2 P1 124.7(5) . . ?
C16 W2 P1 151.4(3) . . ?
C2 W2 W1 82.5(3) . . ?
C3 W2 W1 48.4(3) . . ?
C20 W2 W1 135.9(4) . . ?
C6 W2 W1 72.7(3) . . ?
C19 W2 W1 132.0(5) . . ?
C18 W2 W1 147.8(4) . . ?
C17 W2 W1 169.3(5) . . ?
C16 W2 W1 152.6(3) . . ?
P1 W2 W1 53.89(6) . . ?
C21 P1 C27 108.7(5) . . ?
C21 P1 W2 114.9(3) . . ?
C27 P1 W2 122.0(4) . . ?
C21 P1 W1 118.8(3) . . ?
C27 P1 W1 115.5(3) . . ?
W2 P1 W1 73.77(7) . . ?
C7 O4 C8 115.2(8) . . ?
C9 O6 C10 114.9(9) . . ?
O1 C1 W1 177.8(9) . . ?
O2 C2 W2 173.3(9) . . ?
C4 C3 W2 118.8(7) . . ?
C4 C3 W1 73.1(6) . . ?
W2 C3 W1 85.3(4) . . ?
C4 C3 H3 120.2 . . ?
W2 C3 H3 120.2 . . ?
W1 C3 H3 120.2 . . ?
C5 C4 C3 108.8(9) . . ?
C5 C4 C7 122.7(9) . . ?
C3 C4 C7 128.4(9) . . ?
C5 C4 W1 75.5(6) . . ?
C3 C4 W1 69.4(6) . . ?
C7 C4 W1 122.4(7) . . ?
C4 C5 C6 116.6(10) . . ?
C4 C5 W1 68.8(6) . . ?
C6 C5 W1 108.9(7) . . ?
C4 C5 H5 117.6 . . ?
C6 C5 H5 117.6 . . ?
W1 C5 H5 117.6 . . ?
C5 C6 C9 113.7(9) . . ?
C5 C6 W2 103.1(7) . . ?
C9 C6 W2 113.6(7) . . ?
C5 C6 H6 108.7 . . ?
C9 C6 H6 108.7 . . ?
W2 C6 H6 108.7 . . ?
O3 C7 O4 123.4(9) . . ?
O3 C7 C4 125.4(9) . . ?
O4 C7 C4 111.2(7) . . ?
O4 C8 H8A 109.5 . . ?
O4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O5 C9 O6 120.5(10) . . ?
O5 C9 C6 128.1(10) . . ?
O6 C9 C6 111.4(10) . . ?
O6 C10 H10A 109.5 . . ?
O6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C15 107.2(10) . . ?
C12 C11 W1 72.6(6) . . ?
C15 C11 W1 70.3(6) . . ?
C12 C11 H11 126.4 . . ?
C15 C11 H11 126.4 . . ?
W1 C11 H11 122.4 . . ?
C11 C12 C13 109.7(10) . . ?
C11 C12 W1 72.7(6) . . ?
C13 C12 W1 73.8(7) . . ?
C11 C12 H12 125.1 . . ?
C13 C12 H12 125.1 . . ?
W1 C12 H12 120.1 . . ?
C12 C13 C14 106.8(10) . . ?
C12 C13 W1 71.5(6) . . ?
C14 C13 W1 70.4(7) . . ?
C12 C13 H13 126.6 . . ?
C14 C13 H13 126.6 . . ?
W1 C13 H13 123.2 . . ?
C13 C14 C15 109.3(10) . . ?
C13 C14 W1 74.7(6) . . ?
C15 C14 W1 71.5(6) . . ?
C13 C14 H14 125.4 . . ?
C15 C14 H14 125.4 . . ?
W1 C14 H14 120.1 . . ?
C14 C15 C11 106.9(9) . . ?
C14 C15 W1 72.8(6) . . ?
C11 C15 W1 73.7(6) . . ?
C14 C15 H15 126.5 . . ?
C11 C15 H15 126.5 . . ?
W1 C15 H15 118.9 . . ?
C20 C16 C17 106.3(16) . . ?
C20 C16 W2 71.5(9) . . ?
C17 C16 W2 73.0(11) . . ?
C20 C16 H16 126.9 . . ?
C17 C16 H16 126.9 . . ?
W2 C16 H16 120.6 . . ?
C16 C17 C18 111.8(19) . . ?
C16 C17 W2 74.3(11) . . ?
C18 C17 W2 72.3(11) . . ?
C16 C17 H17 124.1 . . ?
C18 C17 H17 124.1 . . ?
W2 C17 H17 120.8 . . ?
C17 C18 C19 103.0(14) . . ?
C17 C18 W2 72.7(10) . . ?
C19 C18 W2 71.5(8) . . ?
C17 C18 H18 128.5 . . ?
C19 C18 H18 128.5 . . ?
W2 C18 H18 119.6 . . ?
C20 C19 C18 105.2(18) . . ?
C20 C19 W2 72.7(10) . . ?
C18 C19 W2 71.9(9) . . ?
C20 C19 H19 127.4 . . ?
C18 C19 H19 127.4 . . ?
W2 C19 H19 120 . . ?
C19 C20 C16 113.8(15) . . ?
C19 C20 W2 74.0(10) . . ?
C16 C20 W2 75.2(9) . . ?
C19 C20 H20 123.1 . . ?
C16 C20 H20 123.1 . . ?
W2 C20 H20 119.1 . . ?
C22 C21 C26 108.2(8) . . ?
C22 C21 P1 114.3(7) . . ?
C26 C21 P1 116.5(7) . . ?
C22 C21 H21 105.6 . . ?
C26 C21 H21 105.6 . . ?
P1 C21 H21 105.6 . . ?
C23 C22 C21 112.1(9) . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C22 C23 C24 110.3(10) . . ?
C22 C23 H23A 109.6 . . ?
C24 C23 H23A 109.6 . . ?
C22 C23 H23B 109.6 . . ?
C24 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C23 C24 C25 112.3(9) . . ?
C23 C24 H24A 109.1 . . ?
C25 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
C25 C24 H24B 109.1 . . ?
H24A C24 H24B 107.9 . . ?
C26 C25 C24 111.1(9) . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108 . . ?
C25 C26 C21 110.8(8) . . ?
C25 C26 H26A 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C28 C27 C32 109.4(9) . . ?
C28 C27 P1 116.6(8) . . ?
C32 C27 P1 114.6(8) . . ?
C28 C27 H27 105 . . ?
C32 C27 H27 105 . . ?
P1 C27 H27 105 . . ?
C29 C28 C27 110.0(10) . . ?
C29 C28 H28A 109.7 . . ?
C27 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
C27 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C30 C29 C28 112.1(11) . . ?
C30 C29 H29A 109.2 . . ?
C28 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C28 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C29 C30 C31 111.2(11) . . ?
C29 C30 H30A 109.4 . . ?
C31 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
C31 C30 H30B 109.4 . . ?
H30A C30 H30B 108 . . ?
C30 C31 C32 110.4(12) . . ?
C30 C31 H31A 109.6 . . ?
C32 C31 H31A 109.6 . . ?
C30 C31 H31B 109.6 . . ?
C32 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
C31 C32 C27 111.1(10) . . ?
C31 C32 H32A 109.4 . . ?
C27 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C27 C32 H32B 109.4 . . ?
H32A C32 H32B 108 . . ?
C1B W1B C3B 75.5(4) . . ?
C1B W1B C4B 77.3(4) . . ?
C3B W1B C4B 38.3(4) . . ?
C1B W1B C45 97.7(4) . . ?
C3B W1B C45 160.4(4) . . ?
C4B W1B C45 159.1(4) . . ?
C1B W1B C5B 110.7(4) . . ?
C3B W1B C5B 61.8(3) . . ?
C4B W1B C5B 35.5(3) . . ?
C45 W1B C5B 136.9(4) . . ?
C1B W1B C44 132.7(4) . . ?
C3B W1B C44 149.9(4) . . ?
C4B W1B C44 141.8(4) . . ?
C45 W1B C44 35.5(4) . . ?
C5B W1B C44 106.8(4) . . ?
C1B W1B C42 97.8(4) . . ?
C3B W1B C42 140.3(4) . . ?
C4B W1B C42 102.1(4) . . ?
C45 W1B C42 58.1(4) . . ?
C5B W1B C42 85.7(4) . . ?
C44 W1B C42 57.3(4) . . ?
C1B W1B C41 78.7(4) . . ?
C3B W1B C41 152.2(4) . . ?
C4B W1B C41 124.9(4) . . ?
C45 W1B C41 34.9(4) . . ?
C5B W1B C41 119.7(4) . . ?
C44 W1B C41 57.9(4) . . ?
C42 W1B C41 34.9(4) . . ?
C1B W1B C43 131.6(4) . . ?
C3B W1B C43 139.0(4) . . ?
C4B W1B C43 109.6(4) . . ?
C45 W1B C43 58.6(4) . . ?
C5B W1B C43 78.4(4) . . ?
C44 W1B C43 34.8(4) . . ?
C42 W1B C43 34.0(4) . . ?
C41 W1B C43 57.7(4) . . ?
C1B W1B P1B 93.8(3) . . ?
C3B W1B P1B 73.6(3) . . ?
C4B W1B P1B 111.7(3) . . ?
C45 W1B P1B 88.8(3) . . ?
C5B W1B P1B 119.6(2) . . ?
C44 W1B P1B 91.7(3) . . ?
C42 W1B P1B 145.9(3) . . ?
C41 W1B P1B 118.8(3) . . ?
C43 W1B P1B 123.7(3) . . ?
C1B W1B W2B 117.1(3) . . ?
C3B W1B W2B 47.0(2) . . ?
C4B W1B W2B 72.0(3) . . ?
C45 W1B W2B 127.0(3) . . ?
C5B W1B W2B 67.3(2) . . ?
C44 W1B W2B 103.2(3) . . ?
C42 W1B W2B 141.2(3) . . ?
C41 W1B W2B 160.6(3) . . ?
C43 W1B W2B 110.2(3) . . ?
P1B W1B W2B 52.53(6) . . ?
C2B W2B C3B 129.1(4) . . ?
C2B W2B C48 96.5(4) . . ?
C3B W2B C48 130.5(4) . . ?
C2B W2B C47 132.4(5) . . ?
C3B W2B C47 95.3(4) . . ?
C48 W2B C47 36.1(5) . . ?
C2B W2B C6B 83.1(4) . . ?
C3B W2B C6B 74.9(4) . . ?
C48 W2B C6B 137.1(4) . . ?
C47 W2B C6B 130.7(4) . . ?
C2B W2B C50 109.4(4) . . ?
C3B W2B C50 111.4(4) . . ?
C48 W2B C50 58.8(4) . . ?
C47 W2B C50 57.8(4) . . ?
C6B W2B C50 80.7(4) . . ?
C2B W2B C49 85.0(4) . . ?
C3B W2B C49 144.0(4) . . ?
C48 W2B C49 35.5(4) . . ?
C47 W2B C49 58.7(4) . . ?
C6B W2B C49 102.4(4) . . ?
C50 W2B C49 35.0(4) . . ?
C2B W2B C46 141.6(4) . . ?
C3B W2B C46 86.7(4) . . ?
C48 W2B C46 58.9(4) . . ?
C47 W2B C46 35.0(4) . . ?
C6B W2B C46 95.8(4) . . ?
C50 W2B C46 33.8(4) . . ?
C49 W2B C46 57.6(4) . . ?
C2B W2B P1B 82.5(3) . . ?
C3B W2B P1B 75.9(2) . . ?
C48 W2B P1B 95.0(3) . . ?
C47 W2B P1B 94.8(3) . . ?
C6B W2B P1B 127.2(3) . . ?
C50 W2B P1B 151.5(3) . . ?
C49 W2B P1B 126.4(3) . . ?
C46 W2B P1B 125.1(3) . . ?
C2B W2B W1B 81.0(3) . . ?
C3B W2B W1B 49.0(3) . . ?
C48 W2B W1B 149.1(3) . . ?
C47 W2B W1B 134.3(3) . . ?
C6B W2B W1B 73.5(3) . . ?
C50 W2B W1B 150.9(3) . . ?
C49 W2B W1B 165.8(3) . . ?
C46 W2B W1B 135.6(3) . . ?
P1B W2B W1B 54.15(6) . . ?
C51 P1B C61 106.6(5) . . ?
C51 P1B W2B 122.1(3) . . ?
C61 P1B W2B 117.3(4) . . ?
C51 P1B W1B 115.6(3) . . ?
C61 P1B W1B 119.6(3) . . ?
W2B P1B W1B 73.32(8) . . ?
C7B O4B C8B 115.9(8) . . ?
C9B O6B C10B 113.5(11) . . ?
O1B C1B W1B 176.1(9) . . ?
O2B C2B W2B 174.1(9) . . ?
C4B C3B W2B 116.3(7) . . ?
C4B C3B W1B 72.1(5) . . ?
W2B C3B W1B 84.1(3) . . ?
C4B C3B H3B 121.5 . . ?
W2B C3B H3B 121.5 . . ?
W1B C3B H3B 121.5 . . ?
C5B C4B C3B 109.0(9) . . ?
C5B C4B C7B 124.5(9) . . ?
C3B C4B C7B 126.5(9) . . ?
C5B C4B W1B 74.7(6) . . ?
C3B C4B W1B 69.6(5) . . ?
C7B C4B W1B 120.7(7) . . ?
C4B C5B C6B 116.0(9) . . ?
C4B C5B W1B 69.8(5) . . ?
C6B C5B W1B 112.1(7) . . ?
C4B C5B H5B 116.8 . . ?
C6B C5B H5B 116.8 . . ?
W1B C5B H5B 116.8 . . ?
C5B C6B C9B 115.7(10) . . ?
C5B C6B W2B 101.2(6) . . ?
C9B C6B W2B 114.7(8) . . ?
C5B C6B H6B 108.3 . . ?
C9B C6B H6B 108.3 . . ?
W2B C6B H6B 108.3 . . ?
O3B C7B O4B 124.2(10) . . ?
O3B C7B C4B 123.9(10) . . ?
O4B C7B C4B 111.9(9) . . ?
O4B C8B H8B1 109.5 . . ?
O4B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
O4B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
O5B C9B O6B 122.1(11) . . ?
O5B C9B C6B 125.8(11) . . ?
O6B C9B C6B 112.0(10) . . ?
O6B C10B H10D 109.5 . . ?
O6B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
O6B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C45 C41 C42 107.9(11) . . ?
C45 C41 W1B 72.3(7) . . ?
C42 C41 W1B 72.2(8) . . ?
C45 C41 H41 126 . . ?
C42 C41 H41 126 . . ?
W1B C41 H41 121.2 . . ?
C43 C42 C41 109.6(12) . . ?
C43 C42 W1B 73.8(7) . . ?
C41 C42 W1B 72.9(8) . . ?
C43 C42 H42 125.2 . . ?
C41 C42 H42 125.2 . . ?
W1B C42 H42 119.8 . . ?
C42 C43 C44 107.4(11) . . ?
C42 C43 W1B 72.2(7) . . ?
C44 C43 W1B 71.9(6) . . ?
C42 C43 H43 126.3 . . ?
C44 C43 H43 126.3 . . ?
W1B C43 H43 121.4 . . ?
C43 C44 C45 108.5(11) . . ?
C43 C44 W1B 73.3(6) . . ?
C45 C44 W1B 72.3(7) . . ?
C43 C44 H44 125.8 . . ?
C45 C44 H44 125.8 . . ?
W1B C44 H44 120.4 . . ?
C41 C45 C44 106.5(10) . . ?
C41 C45 W1B 72.8(7) . . ?
C44 C45 W1B 72.3(7) . . ?
C41 C45 H45 126.7 . . ?
C44 C45 H45 126.7 . . ?
W1B C45 H45 120.1 . . ?
C50 C46 C47 108.9(11) . . ?
C50 C46 W2B 73.2(7) . . ?
C47 C46 W2B 70.7(6) . . ?
C50 C46 H46 125.6 . . ?
C47 C46 H46 125.6 . . ?
W2B C46 H46 122.2 . . ?
C46 C47 C48 108.0(11) . . ?
C46 C47 W2B 74.3(7) . . ?
C48 C47 W2B 71.8(7) . . ?
C46 C47 H47 126 . . ?
C48 C47 H47 126 . . ?
W2B C47 H47 119.7 . . ?
C47 C48 C49 106.6(11) . . ?
C47 C48 W2B 72.1(7) . . ?
C49 C48 W2B 74.2(8) . . ?
C47 C48 H48 126.7 . . ?
C49 C48 H48 126.7 . . ?
W2B C48 H48 119 . . ?
C50 C49 C48 107.4(11) . . ?
C50 C49 W2B 72.5(7) . . ?
C48 C49 W2B 70.3(8) . . ?
C50 C49 H49 126.3 . . ?
C48 C49 H49 126.3 . . ?
W2B C49 H49 122.6 . . ?
C46 C50 C49 109.0(11) . . ?
C46 C50 W2B 73.0(7) . . ?
C49 C50 W2B 72.5(7) . . ?
C46 C50 H50 125.5 . . ?
C49 C50 H50 125.5 . . ?
W2B C50 H50 120.7 . . ?
C52 C51 C56 111.0(8) . . ?
C52 C51 P1B 115.7(7) . . ?
C56 C51 P1B 113.5(7) . . ?
C52 C51 H51 105.2 . . ?
C56 C51 H51 105.2 . . ?
P1B C51 H51 105.2 . . ?
C53 C52 C51 112.4(9) . . ?
C53 C52 H52A 109.1 . . ?
C51 C52 H52A 109.1 . . ?
C53 C52 H52B 109.1 . . ?
C51 C52 H52B 109.1 . . ?
H52A C52 H52B 107.9 . . ?
C52 C53 C54 108.7(9) . . ?
C52 C53 H53A 109.9 . . ?
C54 C53 H53A 109.9 . . ?
C52 C53 H53B 109.9 . . ?
C54 C53 H53B 109.9 . . ?
H53A C53 H53B 108.3 . . ?
C55 C54 C53 110.8(9) . . ?
C55 C54 H54A 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?
C56 C55 C54 111.8(9) . . ?
C56 C55 H55A 109.3 . . ?
C54 C55 H55A 109.3 . . ?
C56 C55 H55B 109.3 . . ?
C54 C55 H55B 109.3 . . ?
H55A C55 H55B 107.9 . . ?
C55 C56 C51 112.0(9) . . ?
C55 C56 H56A 109.2 . . ?
C51 C56 H56A 109.2 . . ?
C55 C56 H56B 109.2 . . ?
C51 C56 H56B 109.2 . . ?
H56A C56 H56B 107.9 . . ?
C62 C61 C66 110.4(9) . . ?
C62 C61 P1B 114.4(8) . . ?
C66 C61 P1B 116.7(8) . . ?
C62 C61 H61 104.6 . . ?
C66 C61 H61 104.6 . . ?
P1B C61 H61 104.6 . . ?
C61 C62 C63 112.2(10) . . ?
C61 C62 H62A 109.2 . . ?
C63 C62 H62A 109.2 . . ?
C61 C62 H62B 109.2 . . ?
C63 C62 H62B 109.2 . . ?
H62A C62 H62B 107.9 . . ?
C64 C63 C62 110.8(9) . . ?
C64 C63 H63A 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 108.1 . . ?
C65 C64 C63 111.3(10) . . ?
C65 C64 H64A 109.4 . . ?
C63 C64 H64A 109.4 . . ?
C65 C64 H64B 109.4 . . ?
C63 C64 H64B 109.4 . . ?
H64A C64 H64B 108 . . ?
C64 C65 C66 112.0(10) . . ?
C64 C65 H65A 109.2 . . ?
C66 C65 H65A 109.2 . . ?
C64 C65 H65B 109.2 . . ?
C66 C65 H65B 109.2 . . ?
H65A C65 H65B 107.9 . . ?
C65 C66 C61 111.7(9) . . ?
C65 C66 H66A 109.3 . . ?
C61 C66 H66A 109.3 . . ?
C65 C66 H66B 109.3 . . ?
C61 C66 H66B 109.3 . . ?
H66A C66 H66B 107.9 . . ?

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: petroleum ether and dichloromethane'
####################################################################### 
# 
# 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_compound8
_database_code_depnum_ccdc_archive 'CCDC 1430473'
_audit_update_record             
;
2016-01-15 deposited with the CCDC.
2016-02-08 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         'C30 H39 O6 P1 W2'
_chemical_formula_sum            'C30 H39 O6 P W2'
_chemical_formula_weight         894.28
_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                   10.6093(13)
_cell_length_b                   15.7243(16)
_cell_length_c                   19.131(2)
_cell_angle_alpha                90
_cell_angle_beta                 115.682(7)
_cell_angle_gamma                90
_cell_volume                     2876.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    1675
_cell_measurement_theta_min      2.493
_cell_measurement_theta_max      24.0745
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    2.065
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1720
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    8.09
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER Sadabs'
_exptl_absorpt_correction_T_min  0.5966
_exptl_absorpt_correction_T_max  0.7454

#----------------------------------------------------------------------------#
#                   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  0.1345
_diffrn_reflns_av_unetI/netI     0.0992
_diffrn_reflns_number            41104
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.753
_diffrn_reflns_theta_max         26.016
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_number_total             5658
_reflns_number_gt                3887
_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   geom

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

_refine_special_details          
;
Diffraction data for compound 8 were of poor quality (twinning was  present in the crystal, with the second component being present in small proportion). After full convergence the strongest residual peaks (7.8 and 5.7 e-3) were placed ca. 1.0  away from the tungsten atoms.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0486P)²+51.4201P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5658
_refine_ls_number_parameters     354
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_ref         0.1424
_refine_ls_wR_factor_gt          0.125
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         7.826
_refine_diff_density_min         -2.758
_refine_diff_density_rms         0.329

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.849 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.28398(6) 0.13091(3) 0.57523(3) 0.01525(16) Uani 1 d . .
W2 W 0.30827(6) 0.20426(3) 0.44064(3) 0.01693(16) Uani 1 d . .
P1 P 0.3885(4) 0.2698(2) 0.5694(2) 0.0134(7) Uani 1 d . .
O1 O 0.0719(10) 0.2064(6) 0.6304(6) 0.023(2) Uani 1 d . .
O2 O 0.6017(10) 0.1190(6) 0.5206(6) 0.023(2) Uani 1 d . .
O3 O 0.2297(9) 0.0774(5) 0.3888(5) 0.017(2) Uani 1 d . .
O4 O 0.0893(10) -0.0301(6) 0.3863(5) 0.020(2) Uani 1 d . .
O5 O 0.0118(10) 0.3128(6) 0.4419(6) 0.025(2) Uani 1 d . .
O6 O -0.0952(9) 0.1957(5) 0.4551(5) 0.016(2) Uani 1 d . .
C1 C 0.1468(16) 0.1807(8) 0.6069(8) 0.019(3) Uani 1 d . .
C2 C 0.4925(16) 0.1485(9) 0.4951(8) 0.020(3) Uani 1 d . .
C3 C 0.1187(17) -0.0697(10) 0.3261(9) 0.030(4) Uani 1 d . .
H3A H 0.0842 -0.0339 0.2809 0.045 Uiso 1 calc . .
H3B H 0.0735 -0.1241 0.3129 0.045 Uiso 1 calc . .
H3C H 0.2178 -0.077 0.3447 0.045 Uiso 1 calc . .
C4 C 0.1464(14) 0.0446(9) 0.4119(8) 0.020(3) Uani 1 d . .
C5 C 0.1083(14) 0.0863(9) 0.4669(8) 0.021(3) Uani 1 d . .
H5 H 0.0225 0.0677 0.4698 0.025 Uiso 1 calc . .
C6 C 0.1344(13) 0.1784(8) 0.4681(7) 0.013(3) Uani 1 d . .
C7 C 0.0180(14) 0.2361(8) 0.4552(7) 0.016(3) Uani 1 d . .
C8 C -0.2081(16) 0.2490(9) 0.4500(9) 0.028(4) Uani 1 d . .
H8A H -0.174 0.2904 0.4908 0.042 Uiso 1 calc . .
H8B H -0.2789 0.2149 0.4549 0.042 Uiso 1 calc . .
H8C H -0.2472 0.2774 0.4007 0.042 Uiso 1 calc . .
C9 C 0.3333(15) -0.0112(9) 0.6089(8) 0.020(3) Uani 1 d . .
H9 H 0.2854 -0.054 0.5738 0.024 Uiso 1 calc . .
C10 C 0.4596(15) 0.0242(8) 0.6174(8) 0.019(3) Uani 1 d . .
H10 H 0.5106 0.0084 0.5903 0.023 Uiso 1 calc . .
C11 C 0.4952(14) 0.0866(8) 0.6731(8) 0.019(3) Uani 1 d . .
H11 H 0.5743 0.1209 0.6894 0.022 Uiso 1 calc . .
C12 C 0.3922(15) 0.0905(9) 0.7018(8) 0.021(3) Uani 1 d . .
H12 H 0.3907 0.1267 0.7399 0.026 Uiso 1 calc . .
C13 C 0.2896(17) 0.0259(9) 0.6592(8) 0.029(4) Uani 1 d . .
H13 H 0.2094 0.0123 0.6651 0.034 Uiso 1 calc . .
C14 C 0.2572(19) 0.3364(9) 0.3853(9) 0.034(4) Uani 1 d . .
H14 H 0.2377 0.3801 0.412 0.04 Uiso 1 calc . .
C15 C 0.1580(17) 0.2824(10) 0.3312(8) 0.031(4) Uani 1 d . .
H15 H 0.0619 0.2841 0.3155 0.037 Uiso 1 calc . .
C16 C 0.2288(17) 0.2258(9) 0.3052(8) 0.026(4) Uani 1 d . .
H16 H 0.186 0.1841 0.2679 0.031 Uiso 1 calc . .
C17 C 0.3737(17) 0.2401(10) 0.3427(9) 0.028(4) Uani 1 d . .
H17 H 0.443 0.2089 0.3368 0.034 Uiso 1 calc . .
C18 C 0.3936(17) 0.3138(10) 0.3931(9) 0.034(4) Uani 1 d . .
H18 H 0.4777 0.3406 0.4238 0.04 Uiso 1 calc . .
C19 C 0.3044(15) 0.3688(9) 0.5817(9) 0.024(3) Uani 1 d . .
H19 H 0.2081 0.3645 0.5414 0.029 Uiso 1 calc . .
C20 C 0.2876(16) 0.3787(8) 0.6559(8) 0.021(3) Uani 1 d . .
H20A H 0.2576 0.3251 0.6688 0.026 Uiso 1 calc . .
H20B H 0.3769 0.3937 0.698 0.026 Uiso 1 calc . .
C21 C 0.1813(17) 0.4467(9) 0.6469(11) 0.037(4) Uani 1 d . .
H21A H 0.0909 0.4305 0.6064 0.044 Uiso 1 calc . .
H21B H 0.1721 0.4524 0.695 0.044 Uiso 1 calc . .
C22 C 0.2249(17) 0.5293(10) 0.6269(10) 0.036(4) Uani 1 d . .
H22A H 0.3083 0.5491 0.6708 0.043 Uiso 1 calc . .
H22B H 0.1516 0.5709 0.617 0.043 Uiso 1 calc . .
C23 C 0.2554(16) 0.5234(9) 0.5545(9) 0.030(4) Uani 1 d . .
H23A H 0.1684 0.5134 0.5088 0.036 Uiso 1 calc . .
H23B H 0.2935 0.5771 0.5476 0.036 Uiso 1 calc . .
C24 C 0.3580(17) 0.4522(9) 0.5621(9) 0.030(4) Uani 1 d . .
H24A H 0.4496 0.4658 0.6029 0.036 Uiso 1 calc . .
H24B H 0.3664 0.4459 0.5139 0.036 Uiso 1 calc . .
C25 C 0.5823(14) 0.2834(9) 0.6282(7) 0.017(3) Uani 1 d . .
H25 H 0.622 0.2263 0.6325 0.02 Uiso 1 calc . .
C26 C 0.6221(14) 0.3118(9) 0.7122(8) 0.021(3) Uani 1 d . .
H26A H 0.5828 0.3677 0.7116 0.025 Uiso 1 calc . .
H26B H 0.5821 0.2725 0.7362 0.025 Uiso 1 calc . .
C27 C 0.7773(16) 0.3152(10) 0.7593(9) 0.034(4) Uani 1 d . .
H27A H 0.8152 0.2581 0.765 0.041 Uiso 1 calc . .
H27B H 0.798 0.3367 0.8106 0.041 Uiso 1 calc . .
C28 C 0.8470(14) 0.3708(10) 0.7227(8) 0.027(4) Uani 1 d . .
H28A H 0.9475 0.3692 0.7536 0.032 Uiso 1 calc . .
H28B H 0.8161 0.4291 0.7214 0.032 Uiso 1 calc . .
C29 C 0.8123(16) 0.3413(10) 0.6409(9) 0.033(4) Uani 1 d . .
H29A H 0.8527 0.2856 0.6428 0.039 Uiso 1 calc . .
H29B H 0.853 0.3804 0.6171 0.039 Uiso 1 calc . .
C30 C 0.6553(15) 0.3371(10) 0.5923(8) 0.026(3) Uani 1 d . .
H30A H 0.6174 0.3943 0.5848 0.031 Uiso 1 calc . .
H30B H 0.6366 0.3142 0.5416 0.031 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
W1 C1 1.965(15) . ?
W1 C6 2.111(13) . ?
W1 C5 2.217(14) . ?
W1 C12 2.275(13) . ?
W1 C13 2.287(14) . ?
W1 C11 2.319(13) . ?
W1 C9 2.321(13) . ?
W1 C10 2.374(12) . ?
W1 P1 2.473(3) . ?
W1 W2 2.9329(8) . ?
W2 C2 1.977(15) . ?
W2 C6 2.165(12) . ?
W2 O3 2.222(8) . ?
W2 C14 2.289(14) . ?
W2 C18 2.309(14) . ?
W2 C17 2.331(14) . ?
W2 C15 2.354(14) . ?
W2 C16 2.377(14) . ?
W2 P1 2.456(3) . ?
P1 C19 1.860(14) . ?
P1 C25 1.880(14) . ?
O1 C1 1.143(16) . ?
O2 C2 1.143(17) . ?
O3 C4 1.258(16) . ?
O4 C4 1.315(16) . ?
O4 C3 1.458(16) . ?
O5 C7 1.229(15) . ?
O6 C7 1.358(16) . ?
O6 C8 1.430(16) . ?
C3 H3A 0.96 . ?
C3 H3B 0.96 . ?
C3 H3C 0.96 . ?
C4 C5 1.439(19) . ?
C5 C6 1.472(18) . ?
C5 H5 0.98 . ?
C6 C7 1.465(18) . ?
C8 H8A 0.96 . ?
C8 H8B 0.96 . ?
C8 H8C 0.96 . ?
C9 C13 1.367(19) . ?
C9 C10 1.394(19) . ?
C9 H9 0.93 . ?
C10 C11 1.376(19) . ?
C10 H10 0.93 . ?
C11 C12 1.422(19) . ?
C11 H11 0.93 . ?
C12 C13 1.45(2) . ?
C12 H12 0.93 . ?
C13 H13 0.93 . ?
C14 C15 1.40(2) . ?
C14 C18 1.43(2) . ?
C14 H14 0.93 . ?
C15 C16 1.39(2) . ?
C15 H15 0.93 . ?
C16 C17 1.40(2) . ?
C16 H16 0.93 . ?
C17 C18 1.46(2) . ?
C17 H17 0.93 . ?
C18 H18 0.93 . ?
C19 C20 1.514(19) . ?
C19 C24 1.54(2) . ?
C19 H19 0.98 . ?
C20 C21 1.510(19) . ?
C20 H20A 0.97 . ?
C20 H20B 0.97 . ?
C21 C22 1.48(2) . ?
C21 H21A 0.97 . ?
C21 H21B 0.97 . ?
C22 C23 1.55(2) . ?
C22 H22A 0.97 . ?
C22 H22B 0.97 . ?
C23 C24 1.523(19) . ?
C23 H23A 0.97 . ?
C23 H23B 0.97 . ?
C24 H24A 0.97 . ?
C24 H24B 0.97 . ?
C25 C30 1.500(19) . ?
C25 C26 1.540(18) . ?
C25 H25 0.98 . ?
C26 C27 1.50(2) . ?
C26 H26A 0.97 . ?
C26 H26B 0.97 . ?
C27 C28 1.50(2) . ?
C27 H27A 0.97 . ?
C27 H27B 0.97 . ?
C28 C29 1.52(2) . ?
C28 H28A 0.97 . ?
C28 H28B 0.97 . ?
C29 C30 1.52(2) . ?
C29 H29A 0.97 . ?
C29 H29B 0.97 . ?
C30 H30A 0.97 . ?
C30 H30B 0.97 . ?

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 W1 C6 79.2(5) . . ?
C1 W1 C5 88.8(5) . . ?
C6 W1 C5 39.7(5) . . ?
C1 W1 C12 83.3(5) . . ?
C6 W1 C12 162.2(5) . . ?
C5 W1 C12 137.6(5) . . ?
C1 W1 C13 82.4(5) . . ?
C6 W1 C13 135.8(5) . . ?
C5 W1 C13 100.6(5) . . ?
C12 W1 C13 37.2(5) . . ?
C1 W1 C11 117.2(5) . . ?
C6 W1 C11 161.3(5) . . ?
C5 W1 C11 141.9(5) . . ?
C12 W1 C11 36.0(5) . . ?
C13 W1 C11 59.6(5) . . ?
C1 W1 C9 113.9(5) . . ?
C6 W1 C9 126.4(5) . . ?
C5 W1 C9 87.2(5) . . ?
C12 W1 C9 59.1(5) . . ?
C13 W1 C9 34.5(5) . . ?
C11 W1 C9 57.6(5) . . ?
C1 W1 C10 138.9(5) . . ?
C6 W1 C10 136.8(5) . . ?
C5 W1 C10 108.2(5) . . ?
C12 W1 C10 58.8(5) . . ?
C13 W1 C10 58.2(5) . . ?
C11 W1 C10 34.1(5) . . ?
C9 W1 C10 34.5(5) . . ?
C1 W1 P1 94.0(4) . . ?
C6 W1 P1 78.9(4) . . ?
C5 W1 P1 116.7(4) . . ?
C12 W1 P1 105.4(4) . . ?
C13 W1 P1 142.5(4) . . ?
C11 W1 P1 90.4(3) . . ?
C9 W1 P1 144.2(4) . . ?
C10 W1 P1 109.8(3) . . ?
C1 W1 W2 118.2(4) . . ?
C6 W1 W2 47.5(3) . . ?
C5 W1 W2 70.2(3) . . ?
C12 W1 W2 148.1(4) . . ?
C13 W1 W2 156.3(4) . . ?
C11 W1 W2 113.9(3) . . ?
C9 W1 W2 121.8(3) . . ?
C10 W1 W2 102.8(3) . . ?
P1 W1 W2 53.22(8) . . ?
C2 W2 C6 122.7(5) . . ?
C2 W2 O3 86.0(5) . . ?
C6 W2 O3 75.2(4) . . ?
C2 W2 C14 128.9(6) . . ?
C6 W2 C14 103.1(6) . . ?
O3 W2 C14 129.8(5) . . ?
C2 W2 C18 94.1(6) . . ?
C6 W2 C18 139.2(6) . . ?
O3 W2 C18 129.0(5) . . ?
C14 W2 C18 36.4(6) . . ?
C2 W2 C17 87.7(5) . . ?
C6 W2 C17 145.3(5) . . ?
O3 W2 C17 92.4(4) . . ?
C14 W2 C17 60.2(6) . . ?
C18 W2 C17 36.8(5) . . ?
C2 W2 C15 146.5(6) . . ?
C6 W2 C15 89.7(5) . . ?
O3 W2 C15 95.3(4) . . ?
C14 W2 C15 35.0(5) . . ?
C18 W2 C15 59.3(5) . . ?
C17 W2 C15 58.8(6) . . ?
C2 W2 C16 116.1(5) . . ?
C6 W2 C16 110.8(5) . . ?
O3 W2 C16 75.8(4) . . ?
C14 W2 C16 57.7(5) . . ?
C18 W2 C16 58.5(5) . . ?
C17 W2 C16 34.7(5) . . ?
C15 W2 C16 34.1(5) . . ?
C2 W2 P1 79.9(4) . . ?
C6 W2 P1 78.3(3) . . ?
O3 W2 P1 136.4(2) . . ?
C14 W2 P1 89.6(4) . . ?
C18 W2 P1 93.3(4) . . ?
C17 W2 P1 127.6(4) . . ?
C15 W2 P1 118.7(4) . . ?
C16 W2 P1 147.0(4) . . ?
C2 W2 W1 78.8(4) . . ?
C6 W2 W1 45.9(3) . . ?
O3 W2 W1 83.1(2) . . ?
C14 W2 W1 132.1(4) . . ?
C18 W2 W1 147.0(4) . . ?
C17 W2 W1 166.0(4) . . ?
C15 W2 W1 134.7(4) . . ?
C16 W2 W1 152.7(4) . . ?
P1 W2 W1 53.75(8) . . ?
C19 P1 C25 106.8(6) . . ?
C19 P1 W2 120.1(5) . . ?
C25 P1 W2 117.5(4) . . ?
C19 P1 W1 119.0(5) . . ?
C25 P1 W1 118.0(4) . . ?
W2 P1 W1 73.03(10) . . ?
C4 O3 W2 113.4(8) . . ?
C4 O4 C3 116.9(10) . . ?
C7 O6 C8 116.1(10) . . ?
O1 C1 W1 174.9(11) . . ?
O2 C2 W2 173.2(12) . . ?
O4 C3 H3A 109.5 . . ?
O4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O3 C4 O4 121.2(12) . . ?
O3 C4 C5 122.2(12) . . ?
O4 C4 C5 116.7(12) . . ?
C4 C5 C6 110.5(11) . . ?
C4 C5 W1 116.0(9) . . ?
C6 C5 W1 66.3(7) . . ?
C4 C5 H5 117.8 . . ?
C6 C5 H5 117.8 . . ?
W1 C5 H5 117.8 . . ?
C7 C6 C5 117.9(11) . . ?
C7 C6 W1 127.4(9) . . ?
C5 C6 W1 74.0(8) . . ?
C7 C6 W2 126.0(9) . . ?
C5 C6 W2 110.8(9) . . ?
W1 C6 W2 86.6(5) . . ?
O5 C7 O6 119.4(12) . . ?
O5 C7 C6 127.5(13) . . ?
O6 C7 C6 113.0(10) . . ?
O6 C8 H8A 109.5 . . ?
O6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 C9 C10 110.5(14) . . ?
C13 C9 W1 71.4(8) . . ?
C10 C9 W1 74.8(8) . . ?
C13 C9 H9 124.7 . . ?
C10 C9 H9 124.7 . . ?
W1 C9 H9 120.6 . . ?
C11 C10 C9 107.6(12) . . ?
C11 C10 W1 70.7(7) . . ?
C9 C10 W1 70.7(8) . . ?
C11 C10 H10 126.2 . . ?
C9 C10 H10 126.2 . . ?
W1 C10 H10 124 . . ?
C10 C11 C12 109.3(13) . . ?
C10 C11 W1 75.2(8) . . ?
C12 C11 W1 70.3(7) . . ?
C10 C11 H11 125.3 . . ?
C12 C11 H11 125.3 . . ?
W1 C11 H11 120.8 . . ?
C11 C12 C13 105.5(12) . . ?
C11 C12 W1 73.6(7) . . ?
C13 C12 W1 71.9(8) . . ?
C11 C12 H12 127.2 . . ?
C13 C12 H12 127.2 . . ?
W1 C12 H12 119.3 . . ?
C9 C13 C12 107.0(13) . . ?
C9 C13 W1 74.1(8) . . ?
C12 C13 W1 71.0(8) . . ?
C9 C13 H13 126.5 . . ?
C12 C13 H13 126.5 . . ?
W1 C13 H13 120.3 . . ?
C15 C14 C18 109.1(14) . . ?
C15 C14 W2 75.1(8) . . ?
C18 C14 W2 72.6(9) . . ?
C15 C14 H14 125.4 . . ?
C18 C14 H14 125.4 . . ?
W2 C14 H14 118.7 . . ?
C16 C15 C14 107.7(15) . . ?
C16 C15 W2 73.8(9) . . ?
C14 C15 W2 69.9(8) . . ?
C16 C15 H15 126.1 . . ?
C14 C15 H15 126.1 . . ?
W2 C15 H15 121.8 . . ?
C15 C16 C17 110.9(13) . . ?
C15 C16 W2 72.0(8) . . ?
C17 C16 W2 70.9(8) . . ?
C15 C16 H16 124.6 . . ?
C17 C16 H16 124.6 . . ?
W2 C16 H16 124.1 . . ?
C16 C17 C18 106.1(13) . . ?
C16 C17 W2 74.4(8) . . ?
C18 C17 W2 70.8(8) . . ?
C16 C17 H17 127 . . ?
C18 C17 H17 127 . . ?
W2 C17 H17 119.8 . . ?
C14 C18 C17 106.1(13) . . ?
C14 C18 W2 71.1(8) . . ?
C17 C18 W2 72.5(8) . . ?
C14 C18 H18 127 . . ?
C17 C18 H18 127 . . ?
W2 C18 H18 121.4 . . ?
C20 C19 C24 110.3(12) . . ?
C20 C19 P1 117.6(10) . . ?
C24 C19 P1 115.8(10) . . ?
C20 C19 H19 103.7 . . ?
C24 C19 H19 103.7 . . ?
P1 C19 H19 103.7 . . ?
C21 C20 C19 110.6(13) . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C22 C21 C20 110.4(13) . . ?
C22 C21 H21A 109.6 . . ?
C20 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
C20 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 C23 112.7(13) . . ?
C21 C22 H22A 109.1 . . ?
C23 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
C23 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
C24 C23 C22 112.0(12) . . ?
C24 C23 H23A 109.2 . . ?
C22 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 C19 109.0(12) . . ?
C23 C24 H24A 109.9 . . ?
C19 C24 H24A 109.9 . . ?
C23 C24 H24B 109.9 . . ?
C19 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
C30 C25 C26 110.6(11) . . ?
C30 C25 P1 116.0(10) . . ?
C26 C25 P1 113.1(9) . . ?
C30 C25 H25 105.4 . . ?
C26 C25 H25 105.4 . . ?
P1 C25 H25 105.4 . . ?
C27 C26 C25 111.8(12) . . ?
C27 C26 H26A 109.3 . . ?
C25 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?
C26 C27 C28 112.1(12) . . ?
C26 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 C29 110.8(13) . . ?
C27 C28 H28A 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C28 C29 C30 111.0(12) . . ?
C28 C29 H29A 109.4 . . ?
C30 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
C30 C29 H29B 109.4 . . ?
H29A C29 H29B 108 . . ?
C25 C30 C29 113.0(12) . . ?
C25 C30 H30A 109 . . ?
C29 C30 H30A 109 . . ?
C25 C30 H30B 109 . . ?
C29 C30 H30B 109 . . ?
H30A C30 H30B 107.8 . . ?


# END of CIF
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene/petroleum ether'
