# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_therli
_audit_block_doi                 10.5517/cc10j07s
_database_code_depnum_ccdc_archive 'CCDC 938904'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/anie.201306984 2013
_audit_update_record             
;
2013-05-13 deposited with the CCDC.
2016-02-04 downloaded from the CCDC.
;

_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H72 N2 O2 P2 Si2 Th, C7 H8'
_chemical_formula_sum            'C62 H80 N2 O2 P2 Si2 Th'
_chemical_formula_weight         1235.46

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
Th Th -7.2400 8.8979 '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
_symmetry_space_group_name_Hall  '-P 2ac 2n'

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

_cell_length_a                   19.1242(17)
_cell_length_b                   16.7581(14)
_cell_length_c                   18.8909(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6054.3(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    17305
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      27.83

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.03
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_max          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2528
_exptl_absorpt_coefficient_mu    2.597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.322
_exptl_absorpt_correction_T_max  0.43
_exptl_absorpt_process_details   'SADABS 2007/2'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 8.366
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            43205
_diffrn_reflns_av_R_equivalents  0.0839
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         28.39
_reflns_number_total             7245
_reflns_number_gt                5470
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2002)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    ' ? '
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    ' ? '
_computing_publication_material  'enCIFer(Allen et al.,2004);PLATON(Spek,2003)'

_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)+(0.0240P)²+17.6723P] 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         7245
_refine_ls_number_parameters     360
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.0850
_refine_ls_wR_factor_gt          0.0761
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.003
_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
Th1 Th 0.297260(9) 0.2500 0.470359(11) 0.01695(7) Uani 1 2 d SU . .
O2 O 0.3193(2) 0.2500 0.5849(2) 0.0220(9) Uani 1 2 d SU . .
P1 P 0.16712(5) 0.34323(6) 0.42047(5) 0.0175(2) Uani 1 1 d . . .
Si1 Si 0.26392(6) 0.46778(7) 0.49281(7) 0.0240(3) Uani 1 1 d . . .
C28 C 0.08546(19) 0.3545(2) 0.4690(3) 0.0224(8) Uani 1 1 d . . .
C30 C -0.0407(2) 0.3592(3) 0.4694(3) 0.0347(11) Uani 1 1 d . . .
H30 H -0.0828 0.3597 0.4449 0.042 Uiso 1 1 calc R . .
C7 C 0.4123(3) 0.2500 0.6688(4) 0.0277(14) Uani 1 2 d S . .
C32 C 0.0218(2) 0.3638(3) 0.5785(3) 0.0385(12) Uani 1 1 d . . .
H32 H 0.0217 0.3669 0.6277 0.046 Uiso 1 1 calc R . .
C3 C 0.2903(4) 0.2500 0.7080(3) 0.0292(14) Uani 1 2 d S . .
C4 C 0.3148(4) 0.2500 0.7773(4) 0.0381(17) Uani 1 2 d S . .
H4 H 0.2826 0.2500 0.8142 0.046 Uiso 1 2 calc SR . .
C33 C 0.0853(2) 0.3589(3) 0.5421(2) 0.0297(10) Uani 1 1 d . . .
H33 H 0.1273 0.3587 0.5669 0.036 Uiso 1 1 calc R . .
C31 C -0.0407(2) 0.3641(3) 0.5419(3) 0.0361(12) Uani 1 1 d . . .
H31 H -0.0828 0.3676 0.5663 0.043 Uiso 1 1 calc R . .
C29 C 0.0214(2) 0.3537(3) 0.4327(3) 0.0276(10) Uani 1 1 d . . .
H29 H 0.0209 0.3494 0.3836 0.033 Uiso 1 1 calc R . .
C2 C 0.3394(3) 0.2500 0.6526(3) 0.0203(12) Uani 1 2 d SU . .
C5 C 0.3850(4) 0.2500 0.7934(4) 0.0428(19) Uani 1 2 d S . .
H5 H 0.3998 0.2500 0.8403 0.051 Uiso 1 2 calc SR . .
C6 C 0.4325(4) 0.2500 0.7393(4) 0.0385(18) Uani 1 2 d S . .
H6 H 0.4800 0.2500 0.7502 0.046 Uiso 1 2 calc SR . .
C38 C 0.7041(4) 0.2500 0.3641(4) 0.0413(17) Uani 1 2 d S . .
H38 H 0.6909 0.2500 0.3167 0.050 Uiso 1 2 calc SR . .
C37 C 0.7741(4) 0.2500 0.3815(4) 0.0343(16) Uani 1 2 d S . .
C36 C 0.7917(4) 0.2500 0.4527(4) 0.0363(16) Uani 1 2 d S . .
H36 H 0.8386 0.2500 0.4657 0.044 Uiso 1 2 calc SR . .
C34 C 0.6717(5) 0.2500 0.4865(5) 0.061(3) Uani 1 2 d S . .
H34 H 0.6377 0.2500 0.5217 0.073 Uiso 1 2 calc SR . .
C39 C 0.6526(4) 0.2500 0.4165(5) 0.056(2) Uani 1 2 d S . .
H39 H 0.6056 0.2500 0.4040 0.067 Uiso 1 2 calc SR . .
O1 O 0.38373(19) 0.2500 0.3946(2) 0.0220(9) Uani 1 2 d S . .
C12 C 0.4358(3) 0.2500 0.3447(3) 0.0200(12) Uani 1 2 d S . .
C13 C 0.4621(2) 0.1770(3) 0.3194(2) 0.0235(9) Uani 1 1 d . . .
C16 C 0.4337(2) 0.0969(3) 0.3443(3) 0.0317(11) Uani 1 1 d . . .
H16 H 0.3900 0.1068 0.3699 0.038 Uiso 1 1 calc R . .
C14 C 0.5183(2) 0.1788(3) 0.2721(2) 0.0285(10) Uani 1 1 d . . .
H14 H 0.5374 0.1311 0.2560 0.034 Uiso 1 1 calc R . .
C10 C 0.2124(3) 0.2500 0.6934(4) 0.0378(17) Uani 1 2 d S . .
H10 H 0.2062 0.2500 0.6419 0.045 Uiso 1 2 calc SR . .
C15 C 0.5459(3) 0.2500 0.2489(4) 0.0313(14) Uani 1 2 d S . .
H15 H 0.5833 0.2500 0.2174 0.038 Uiso 1 2 calc SR . .
C18 C 0.4174(3) 0.0408(3) 0.2824(3) 0.0549(16) Uani 1 1 d . . .
H18A H 0.3831 0.0650 0.2521 0.082 Uiso 1 1 calc R . .
H18B H 0.3996 -0.0088 0.3003 0.082 Uiso 1 1 calc R . .
H18C H 0.4594 0.0310 0.2558 0.082 Uiso 1 1 calc R . .
C8 C 0.4665(3) 0.2500 0.6102(4) 0.0405(18) Uani 1 2 d S . .
H8 H 0.4417 0.2500 0.5648 0.049 Uiso 1 2 calc SR . .
C17 C 0.4851(3) 0.0581(4) 0.3959(3) 0.0532(16) Uani 1 1 d . . .
H17A H 0.5268 0.0429 0.3710 0.080 Uiso 1 1 calc R . .
H17B H 0.4640 0.0116 0.4165 0.080 Uiso 1 1 calc R . .
H17C H 0.4968 0.0954 0.4326 0.080 Uiso 1 1 calc R . .
N1 N 0.23366(15) 0.3746(2) 0.46763(18) 0.0189(7) Uani 1 1 d . . .
C1 C 0.1878(3) 0.2500 0.3972(3) 0.0193(12) Uani 1 2 d S . .
C19 C 0.3500(2) 0.4466(3) 0.5371(3) 0.0325(10) Uani 1 1 d . . .
H19A H 0.3423 0.4137 0.5780 0.049 Uiso 1 1 calc R . .
H19B H 0.3713 0.4959 0.5513 0.049 Uiso 1 1 calc R . .
H19C H 0.3802 0.4192 0.5046 0.049 Uiso 1 1 calc R . .
C22 C 0.1566(2) 0.4102(3) 0.3457(2) 0.0241(9) Uani 1 1 d . . .
C20 C 0.2035(3) 0.5177(3) 0.5563(3) 0.0371(11) Uani 1 1 d . . .
H20A H 0.1575 0.5201 0.5362 0.056 Uiso 1 1 calc R . .
H20B H 0.2199 0.5707 0.5658 0.056 Uiso 1 1 calc R . .
H20C H 0.2021 0.4878 0.5996 0.056 Uiso 1 1 calc R . .
C23 C 0.1954(2) 0.3957(3) 0.2849(2) 0.0344(11) Uani 1 1 d . . .
H23 H 0.2226 0.3499 0.2815 0.041 Uiso 1 1 calc R . .
C21 C 0.2792(2) 0.5374(3) 0.4175(3) 0.0333(11) Uani 1 1 d . . .
H21A H 0.3020 0.5093 0.3796 0.050 Uiso 1 1 calc R . .
H21B H 0.3083 0.5807 0.4329 0.050 Uiso 1 1 calc R . .
H21C H 0.2353 0.5579 0.4011 0.050 Uiso 1 1 calc R . .
C27 C 0.1154(2) 0.4794(3) 0.3491(3) 0.0302(10) Uani 1 1 d . . .
H27 H 0.0890 0.4897 0.3894 0.036 Uiso 1 1 calc R . .
C26 C 0.1140(3) 0.5319(3) 0.2933(3) 0.0405(13) Uani 1 1 d . . .
H26 H 0.0862 0.5773 0.2960 0.049 Uiso 1 1 calc R . .
C25 C 0.1527(3) 0.5185(3) 0.2342(3) 0.0487(15) Uani 1 1 d . . .
H25 H 0.1520 0.5550 0.1971 0.058 Uiso 1 1 calc R . .
C35 C 0.7413(5) 0.2500 0.5043(5) 0.050(2) Uani 1 2 d S . .
H35 H 0.7543 0.2500 0.5517 0.059 Uiso 1 2 calc SR . .
C40 C 0.8295(4) 0.2500 0.3255(4) 0.060(3) Uani 1 2 d S . .
H40A H 0.8116 0.2749 0.2834 0.089 Uiso 0.50 1 calc PR A -1
H40B H 0.8428 0.1960 0.3150 0.089 Uiso 0.50 1 calc PR A -1
H40C H 0.8695 0.2791 0.3421 0.089 Uiso 0.50 1 calc PR A -1
C11 C 0.1769(3) 0.1746(4) 0.7222(4) 0.0630(18) Uani 1 1 d . . .
H11A H 0.1987 0.1283 0.7020 0.095 Uiso 1 1 calc R . .
H11B H 0.1282 0.1753 0.7098 0.095 Uiso 1 1 calc R . .
H11C H 0.1816 0.1732 0.7728 0.095 Uiso 1 1 calc R . .
C24 C 0.1936(3) 0.4496(4) 0.2294(3) 0.0489(15) Uani 1 1 d . . .
H24 H 0.2196 0.4399 0.1887 0.059 Uiso 1 1 calc R . .
C9 C 0.5119(3) 0.1755(3) 0.6129(4) 0.0635(19) Uani 1 1 d . . .
H9A H 0.5420 0.1780 0.6535 0.095 Uiso 1 1 calc R . .
H9B H 0.5397 0.1723 0.5707 0.095 Uiso 1 1 calc R . .
H9C H 0.4826 0.1291 0.6163 0.095 Uiso 1 1 calc R . .


_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
Th1 O1 2.187(4) . ?
Th1 O2 2.205(4) . ?
Th1 N1 2.416(3) 8_565 ?
Th1 N1 2.416(3) . ?
Th1 C1 2.508(5) . ?
O2 C2 1.335(7) . ?
P1 N1 1.640(3) . ?
P1 C1 1.670(2) . ?
P1 C22 1.814(4) . ?
P1 C28 1.821(4) . ?
Si1 N1 1.733(4) . ?
Si1 C20 1.863(5) . ?
Si1 C21 1.863(5) . ?
Si1 C19 1.880(4) . ?
C28 C33 1.382(6) . ?
C28 C29 1.404(6) . ?
C30 C31 1.371(7) . ?
C30 C29 1.378(6) . ?
C30 H30 0.9300 . ?
C7 C6 1.387(9) . ?
C7 C2 1.427(8) . ?
C7 C8 1.518(10) . ?
C32 C31 1.382(7) . ?
C32 C33 1.399(6) . ?
C32 H32 0.9300 . ?
C3 C4 1.391(9) . ?
C3 C2 1.407(9) . ?
C3 C10 1.515(9) . ?
C4 C5 1.375(11) . ?
C4 H4 0.9300 . ?
C33 H33 0.9300 . ?
C31 H31 0.9300 . ?
C29 H29 0.9300 . ?
C5 C6 1.368(11) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C38 C37 1.379(9) . ?
C38 C39 1.396(11) . ?
C38 H38 0.9300 . ?
C37 C36 1.387(10) . ?
C37 C40 1.497(10) . ?
C36 C35 1.371(11) . ?
C36 H36 0.9300 . ?
C34 C35 1.373(13) . ?
C34 C39 1.371(13) . ?
C34 H34 0.9300 . ?
C39 H39 0.9300 . ?
O1 C12 1.370(6) . ?
C12 C13 1.406(5) . ?
C12 C13 1.406(5) 8_565 ?
C13 C14 1.399(6) . ?
C13 C16 1.523(6) . ?
C16 C17 1.530(7) . ?
C16 C18 1.534(7) . ?
C16 H16 0.9800 . ?
C14 C15 1.376(6) . ?
C14 H14 0.9300 . ?
C10 C11 1.533(7) . ?
C10 C11 1.533(7) 8_565 ?
C10 H10 0.9800 . ?
C15 C14 1.376(6) 8_565 ?
C15 H15 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C8 C9 1.521(7) . ?
C8 C9 1.521(7) 8_565 ?
C8 H8 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C1 P1 1.670(2) 8_565 ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C22 C23 1.388(6) . ?
C22 C27 1.403(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C23 C24 1.384(7) . ?
C23 H23 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C27 C26 1.374(7) . ?
C27 H27 0.9300 . ?
C26 C25 1.356(8) . ?
C26 H26 0.9300 . ?
C25 C24 1.398(8) . ?
C25 H25 0.9300 . ?
C35 H35 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C24 H24 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?

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
O1 Th1 O2 119.86(15) . . ?
O1 Th1 N1 111.50(9) . 8_565 ?
O2 Th1 N1 96.73(10) . 8_565 ?
O1 Th1 N1 111.50(9) . . ?
O2 Th1 N1 96.73(10) . . ?
N1 Th1 N1 119.50(15) 8_565 . ?
O1 Th1 C1 105.69(16) . . ?
O2 Th1 C1 134.45(16) . . ?
N1 Th1 C1 64.42(9) 8_565 . ?
N1 Th1 C1 64.42(9) . . ?
C2 O2 Th1 174.3(4) . . ?
N1 P1 C1 105.0(2) . . ?
N1 P1 C22 108.10(18) . . ?
C1 P1 C22 113.6(2) . . ?
N1 P1 C28 111.02(19) . . ?
C1 P1 C28 115.6(2) . . ?
C22 P1 C28 103.5(2) . . ?
N1 Si1 C20 112.0(2) . . ?
N1 Si1 C21 114.0(2) . . ?
C20 Si1 C21 108.0(2) . . ?
N1 Si1 C19 104.12(19) . . ?
C20 Si1 C19 109.9(2) . . ?
C21 Si1 C19 108.7(2) . . ?
C33 C28 C29 119.2(4) . . ?
C33 C28 P1 120.7(3) . . ?
C29 C28 P1 120.0(4) . . ?
C31 C30 C29 120.5(4) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C6 C7 C2 118.6(6) . . ?
C6 C7 C8 120.7(6) . . ?
C2 C7 C8 120.7(6) . . ?
C31 C32 C33 120.3(5) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C4 C3 C2 118.4(6) . . ?
C4 C3 C10 120.2(6) . . ?
C2 C3 C10 121.4(6) . . ?
C5 C4 C3 122.5(7) . . ?
C5 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
C28 C33 C32 119.7(4) . . ?
C28 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C30 C31 C32 119.9(4) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C29 C28 120.3(5) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
O2 C2 C3 121.4(5) . . ?
O2 C2 C7 119.1(5) . . ?
C3 C2 C7 119.5(6) . . ?
C6 C5 C4 118.9(7) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C5 C6 C7 122.1(6) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C37 C38 C39 121.1(7) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C38 C37 C36 117.8(7) . . ?
C38 C37 C40 121.3(7) . . ?
C36 C37 C40 120.9(7) . . ?
C35 C36 C37 121.2(7) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C35 C34 C39 119.5(8) . . ?
C35 C34 H34 120.2 . . ?
C39 C34 H34 120.2 . . ?
C34 C39 C38 119.8(8) . . ?
C34 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C12 O1 Th1 177.5(4) . . ?
O1 C12 C13 119.6(3) . . ?
O1 C12 C13 119.6(3) . 8_565 ?
C13 C12 C13 120.9(5) . 8_565 ?
C14 C13 C12 118.3(4) . . ?
C14 C13 C16 119.3(4) . . ?
C12 C13 C16 122.3(4) . . ?
C13 C16 C17 110.1(4) . . ?
C13 C16 C18 112.2(4) . . ?
C17 C16 C18 110.8(5) . . ?
C13 C16 H16 107.9 . . ?
C17 C16 H16 107.9 . . ?
C18 C16 H16 107.9 . . ?
C15 C14 C13 121.1(5) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C3 C10 C11 111.7(4) . . ?
C3 C10 C11 111.7(4) . 8_565 ?
C11 C10 C11 110.9(7) . 8_565 ?
C3 C10 H10 107.4 . . ?
C11 C10 H10 107.4 . . ?
C11 C10 H10 107.4 8_565 . ?
C14 C15 C14 120.3(6) . 8_565 ?
C14 C15 H15 119.9 . . ?
C14 C15 H15 119.9 8_565 . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 C8 C9 111.4(5) . . ?
C7 C8 C9 111.4(5) . 8_565 ?
C9 C8 C9 110.4(6) . 8_565 ?
C7 C8 H8 107.9 . . ?
C9 C8 H8 107.9 . . ?
C9 C8 H8 107.9 8_565 . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P1 N1 Si1 134.2(2) . . ?
P1 N1 Th1 97.22(15) . . ?
Si1 N1 Th1 127.23(16) . . ?
P1 C1 P1 138.6(4) . 8_565 ?
P1 C1 Th1 93.02(19) . . ?
P1 C1 Th1 93.02(19) 8_565 . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C23 C22 C27 118.8(4) . . ?
C23 C22 P1 118.5(4) . . ?
C27 C22 P1 122.5(3) . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C23 C22 120.0(5) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C26 C27 C22 120.4(5) . . ?
C26 C27 H27 119.8 . . ?
C22 C27 H27 119.8 . . ?
C25 C26 C27 121.0(5) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C26 C25 C24 119.6(5) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C36 C35 C34 120.6(8) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C23 C24 C25 120.2(5) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

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 Th1 O2 C2 0.000(9) . . . . ?
N1 Th1 O2 C2 119.56(8) 8_565 . . . ?
N1 Th1 O2 C2 -119.56(8) . . . . ?
C1 Th1 O2 C2 180.000(9) . . . . ?
N1 P1 C28 C33 -22.6(4) . . . . ?
C1 P1 C28 C33 96.9(4) . . . . ?
C22 P1 C28 C33 -138.3(4) . . . . ?
N1 P1 C28 C29 161.5(3) . . . . ?
C1 P1 C28 C29 -79.1(4) . . . . ?
C22 P1 C28 C29 45.7(4) . . . . ?
C2 C3 C4 C5 0.000(2) . . . . ?
C10 C3 C4 C5 180.000(2) . . . . ?
C29 C28 C33 C32 -1.0(7) . . . . ?
P1 C28 C33 C32 -177.0(4) . . . . ?
C31 C32 C33 C28 0.1(8) . . . . ?
C29 C30 C31 C32 0.3(7) . . . . ?
C33 C32 C31 C30 0.3(8) . . . . ?
C31 C30 C29 C28 -1.2(7) . . . . ?
C33 C28 C29 C30 1.6(7) . . . . ?
P1 C28 C29 C30 177.6(3) . . . . ?
Th1 O2 C2 C3 180.000(8) . . . . ?
Th1 O2 C2 C7 0.000(9) . . . . ?
C4 C3 C2 O2 180.000(1) . . . . ?
C10 C3 C2 O2 0.000(1) . . . . ?
C4 C3 C2 C7 0.000(2) . . . . ?
C10 C3 C2 C7 180.000(1) . . . . ?
C6 C7 C2 O2 180.000(1) . . . . ?
C8 C7 C2 O2 0.000(1) . . . . ?
C6 C7 C2 C3 0.000(2) . . . . ?
C8 C7 C2 C3 180.000(1) . . . . ?
C3 C4 C5 C6 0.000(2) . . . . ?
C4 C5 C6 C7 0.000(2) . . . . ?
C2 C7 C6 C5 0.000(2) . . . . ?
C8 C7 C6 C5 180.000(2) . . . . ?
C39 C38 C37 C36 0.000(1) . . . . ?
C39 C38 C37 C40 180.0 . . . . ?
C38 C37 C36 C35 0.000(1) . . . . ?
C40 C37 C36 C35 180.000(1) . . . . ?
C35 C34 C39 C38 0.000(2) . . . . ?
C37 C38 C39 C34 0.000(2) . . . . ?
O2 Th1 O1 C12 180.000(11) . . . . ?
N1 Th1 O1 C12 68.20(10) 8_565 . . . ?
N1 Th1 O1 C12 -68.20(10) . . . . ?
C1 Th1 O1 C12 0.000(11) . . . . ?
Th1 O1 C12 C13 -89.9(4) . . . . ?
Th1 O1 C12 C13 89.9(5) . . . 8_565 ?
O1 C12 C13 C14 -175.9(4) . . . . ?
C13 C12 C13 C14 4.2(8) 8_565 . . . ?
O1 C12 C13 C16 1.3(7) . . . . ?
C13 C12 C13 C16 -178.5(3) 8_565 . . . ?
C14 C13 C16 C17 72.6(5) . . . . ?
C12 C13 C16 C17 -104.6(5) . . . . ?
C14 C13 C16 C18 -51.3(6) . . . . ?
C12 C13 C16 C18 131.5(5) . . . . ?
C12 C13 C14 C15 -2.0(7) . . . . ?
C16 C13 C14 C15 -179.3(5) . . . . ?
C4 C3 C10 C11 -62.5(4) . . . . ?
C2 C3 C10 C11 117.5(4) . . . . ?
C4 C3 C10 C11 62.5(4) . . . 8_565 ?
C2 C3 C10 C11 -117.5(4) . . . 8_565 ?
C13 C14 C15 C14 -0.1(10) . . . 8_565 ?
C6 C7 C8 C9 61.8(5) . . . . ?
C2 C7 C8 C9 -118.2(5) . . . . ?
C6 C7 C8 C9 -61.8(5) . . . 8_565 ?
C2 C7 C8 C9 118.2(5) . . . 8_565 ?
C1 P1 N1 Si1 161.4(3) . . . . ?
C22 P1 N1 Si1 39.8(3) . . . . ?
C28 P1 N1 Si1 -73.0(3) . . . . ?
C1 P1 N1 Th1 -5.5(2) . . . . ?
C22 P1 N1 Th1 -126.98(17) . . . . ?
C28 P1 N1 Th1 120.17(17) . . . . ?
C20 Si1 N1 P1 68.0(3) . . . . ?
C21 Si1 N1 P1 -54.9(3) . . . . ?
C19 Si1 N1 P1 -173.2(3) . . . . ?
C20 Si1 N1 Th1 -128.5(2) . . . . ?
C21 Si1 N1 Th1 108.6(2) . . . . ?
C19 Si1 N1 Th1 -9.8(3) . . . . ?
O1 Th1 N1 P1 101.57(16) . . . . ?
O2 Th1 N1 P1 -132.61(15) . . . . ?
N1 Th1 N1 P1 -30.9(3) 8_565 . . . ?
C1 Th1 N1 P1 3.89(16) . . . . ?
O1 Th1 N1 Si1 -66.6(2) . . . . ?
O2 Th1 N1 Si1 59.3(2) . . . . ?
N1 Th1 N1 Si1 160.93(10) 8_565 . . . ?
C1 Th1 N1 Si1 -164.2(3) . . . . ?
N1 P1 C1 P1 103.2(5) . . . 8_565 ?
C22 P1 C1 P1 -138.9(5) . . . 8_565 ?
C28 P1 C1 P1 -19.5(6) . . . 8_565 ?
N1 P1 C1 Th1 5.2(2) . . . . ?
C22 P1 C1 Th1 123.10(18) . . . . ?
C28 P1 C1 Th1 -117.5(2) . . . . ?
O1 Th1 C1 P1 -110.51(19) . . . . ?
O2 Th1 C1 P1 69.49(19) . . . . ?
N1 Th1 C1 P1 142.8(3) 8_565 . . . ?
N1 Th1 C1 P1 -3.79(15) . . . . ?
O1 Th1 C1 P1 110.51(19) . . . 8_565 ?
O2 Th1 C1 P1 -69.49(19) . . . 8_565 ?
N1 Th1 C1 P1 3.79(15) 8_565 . . 8_565 ?
N1 Th1 C1 P1 -142.8(3) . . . 8_565 ?
N1 P1 C22 C23 86.1(4) . . . . ?
C1 P1 C22 C23 -30.0(4) . . . . ?
C28 P1 C22 C23 -156.1(4) . . . . ?
N1 P1 C22 C27 -88.5(4) . . . . ?
C1 P1 C22 C27 155.4(4) . . . . ?
C28 P1 C22 C27 29.3(4) . . . . ?
C27 C22 C23 C24 0.7(7) . . . . ?
P1 C22 C23 C24 -174.1(4) . . . . ?
C23 C22 C27 C26 -0.4(6) . . . . ?
P1 C22 C27 C26 174.2(3) . . . . ?
C22 C27 C26 C25 -0.6(7) . . . . ?
C27 C26 C25 C24 1.3(8) . . . . ?
C37 C36 C35 C34 0.000(2) . . . . ?
C39 C34 C35 C36 0.000(2) . . . . ?
C22 C23 C24 C25 -0.1(8) . . . . ?
C26 C25 C24 C23 -0.9(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.924
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.423
_refine_diff_density_min         -2.996
_refine_diff_density_rms         0.163
####################################################################### 
# 
# 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_umgala
_audit_block_doi                 10.5517/cc10j08t
_database_code_depnum_ccdc_archive 'CCDC 938905'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/anie.201306984 2013
_audit_update_record             
;
2013-05-13 deposited with the CCDC.
2016-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H72 N2 O2 P2 Si2 U, C4 H10 O'
_chemical_formula_sum            'C59 H82 N2 O3 P2 Si2 U'
_chemical_formula_weight         1223.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   18.4956(2)
_cell_length_b                   16.94471(14)
_cell_length_c                   18.98054(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5948.57(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    32132
_cell_measurement_theta_min      3.33
_cell_measurement_theta_max      74.63

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_F_000             2496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.447
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.165
_exptl_absorpt_coefficient_mu    8.897
_shelx_estimated_absorpt_T_min   0.109
_shelx_estimated_absorpt_T_max   0.321
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.169
_exptl_absorpt_correction_T_max  0.519
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3613
_diffrn_reflns_number            49347
_diffrn_reflns_sigmaI/netI       0.0138
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.336
_diffrn_reflns_theta_max         74.804
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6226
_reflns_number_gt                6196
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_structure_solution    'SHELXS-2012 (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'enCIFer(Allen et al.,2004);PLATON(Spek,2003)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0310P)²+6.7773P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   'geom, Me from difmap'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6226
_refine_ls_number_parameters     349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0220
_refine_ls_wR_factor_ref         0.0586
_refine_ls_wR_factor_gt          0.0585
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.004
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.705207(5) 0.7500 0.532672(5) 0.01800(5) Uani 1 2 d SD . .
P1 P 0.83601(3) 0.65805(3) 0.57915(3) 0.01749(11) Uani 1 1 d D . .
Si1 Si 0.73609(4) 0.53675(4) 0.50580(3) 0.02564(14) Uani 1 1 d D . .
O1 O 0.66932(13) 0.7500 0.42638(12) 0.0259(5) Uani 1 2 d SD . .
O2 O 0.61989(13) 0.7500 0.60914(13) 0.0257(5) Uani 1 2 d SD . .
N1 N 0.76706(11) 0.62894(12) 0.53143(9) 0.0207(4) Uani 1 1 d D . .
C1 C 0.81329(17) 0.7500 0.60400(16) 0.0184(6) Uani 1 2 d SD . .
C2 C 0.91972(13) 0.64869(14) 0.53080(12) 0.0215(5) Uani 1 1 d D . .
C3 C 0.98628(14) 0.65341(14) 0.56499(14) 0.0271(5) Uani 1 1 d D . .
H3 H 0.9879 0.6590 0.6148 0.032 Uiso 1 1 calc RD . .
C4 C 1.05001(15) 0.65003(17) 0.52695(16) 0.0338(6) Uani 1 1 d D . .
H4 H 1.0951 0.6536 0.5506 0.041 Uiso 1 1 calc RD . .
C5 C 1.04813(16) 0.64148(18) 0.45476(17) 0.0377(6) Uani 1 1 d D . .
H5 H 1.0920 0.6386 0.4289 0.045 Uiso 1 1 calc RD . .
C6 C 0.98258(16) 0.63712(19) 0.41989(15) 0.0403(7) Uani 1 1 d D . .
H6 H 0.9815 0.6315 0.3701 0.048 Uiso 1 1 calc RD . .
C7 C 0.91860(15) 0.64101(18) 0.45749(13) 0.0308(6) Uani 1 1 d D . .
H7 H 0.8737 0.6384 0.4334 0.037 Uiso 1 1 calc RD . .
C8 C 0.84596(13) 0.59066(14) 0.65282(12) 0.0235(5) Uani 1 1 d D . .
C9 C 0.89001(14) 0.52403(15) 0.64926(13) 0.0278(5) Uani 1 1 d D . .
H9 H 0.9199 0.5156 0.6092 0.033 Uiso 1 1 calc RD . .
C10 C 0.89029(17) 0.46989(16) 0.70428(15) 0.0366(6) Uani 1 1 d D . .
H10 H 0.9207 0.4248 0.7019 0.044 Uiso 1 1 calc RD . .
C11 C 0.84696(19) 0.48116(19) 0.76203(15) 0.0444(7) Uani 1 1 d D . .
H11 H 0.8469 0.4435 0.7991 0.053 Uiso 1 1 calc RD . .
C12 C 0.80327(19) 0.5473(2) 0.76634(16) 0.0467(8) Uani 1 1 d D . .
H12 H 0.7737 0.5553 0.8066 0.056 Uiso 1 1 calc RD . .
C13 C 0.80265(15) 0.60213(18) 0.71187(14) 0.0328(6) Uani 1 1 d D . .
H13 H 0.7726 0.6475 0.7150 0.039 Uiso 1 1 calc RD . .
C14 C 0.79913(16) 0.48614(19) 0.44379(17) 0.0391(7) Uani 1 1 d D . .
H14A H 0.8030 0.5169 0.4003 0.059 Uiso 1 1 calc RD . .
H14B H 0.7805 0.4334 0.4329 0.059 Uiso 1 1 calc RD . .
H14C H 0.8469 0.4815 0.4657 0.059 Uiso 1 1 calc RD . .
C15 C 0.71929(16) 0.46868(17) 0.58148(16) 0.0348(6) Uani 1 1 d D . .
H15A H 0.7653 0.4461 0.5973 0.052 Uiso 1 1 calc RD . .
H15B H 0.6868 0.4262 0.5665 0.052 Uiso 1 1 calc RD . .
H15C H 0.6970 0.4981 0.6203 0.052 Uiso 1 1 calc RD . .
C16 C 0.64815(17) 0.55601(19) 0.46041(16) 0.0378(7) Uani 1 1 d D . .
H16A H 0.6146 0.5812 0.4934 0.057 Uiso 1 1 calc RD . .
H16B H 0.6276 0.5060 0.4440 0.057 Uiso 1 1 calc RD . .
H16C H 0.6562 0.5909 0.4200 0.057 Uiso 1 1 calc RD . .
C17 C 0.6438(2) 0.7500 0.35901(19) 0.0285(8) Uani 1 2 d SD . .
C18 C 0.6927(2) 0.7500 0.3028(2) 0.0363(9) Uani 1 2 d SD . .
C19 C 0.7743(3) 0.7500 0.3145(2) 0.0474(11) Uani 1 2 d SD . .
H19 H 0.7830 0.7500 0.3665 0.057 Uiso 1 2 calc SRD . .
C20 C 0.8098(2) 0.8240(3) 0.2842(3) 0.0648(10) Uani 1 1 d D . .
H20A H 0.8033 0.8248 0.2329 0.097 Uiso 1 1 calc RD . .
H20B H 0.8615 0.8236 0.2953 0.097 Uiso 1 1 calc RD . .
H20C H 0.7872 0.8710 0.3048 0.097 Uiso 1 1 calc RD . .
C21 C 0.6643(3) 0.7500 0.2346(2) 0.0430(10) Uani 1 2 d SD . .
H21 H 0.6962 0.7500 0.1954 0.052 Uiso 1 2 calc SRD . .
C22 C 0.5900(3) 0.7500 0.2233(2) 0.0449(11) Uani 1 2 d SD . .
H22 H 0.5717 0.7500 0.1766 0.054 Uiso 1 2 calc SRD . .
C23 C 0.5432(3) 0.7500 0.2788(2) 0.0418(10) Uani 1 2 d SD . .
H23 H 0.4926 0.7500 0.2701 0.050 Uiso 1 2 calc SRD . .
C24 C 0.5685(2) 0.7500 0.3483(2) 0.0339(9) Uani 1 2 d SD . .
C25 C 0.5157(2) 0.7500 0.4092(3) 0.0456(11) Uani 1 2 d SD . .
H25 H 0.5444 0.7500 0.4539 0.055 Uiso 1 2 calc SRD . .
C26 C 0.4683(2) 0.6760(2) 0.4093(3) 0.0650(11) Uani 1 1 d D . .
H26A H 0.4387 0.6750 0.3664 0.098 Uiso 1 1 calc RD . .
H26B H 0.4367 0.6767 0.4507 0.098 Uiso 1 1 calc RD . .
H26C H 0.4991 0.6290 0.4107 0.098 Uiso 1 1 calc RD . .
C27 C 0.56454(18) 0.7500 0.65572(17) 0.0223(6) Uani 1 2 d SD . .
C28 C 0.53599(14) 0.67796(15) 0.67994(13) 0.0272(5) Uani 1 1 d D . .
C29 C 0.47628(16) 0.67963(17) 0.72437(14) 0.0360(6) Uani 1 1 d D . .
H29 H 0.4561 0.6313 0.7403 0.043 Uiso 1 1 calc RD . .
C30 C 0.4456(2) 0.7500 0.7459(2) 0.0404(10) Uani 1 2 d SD . .
H30 H 0.4039 0.7500 0.7751 0.048 Uiso 1 2 calc SRD . .
C31 C 0.56771(16) 0.59921(16) 0.65762(16) 0.0360(6) Uani 1 1 d D . .
H31 H 0.6137 0.6096 0.6315 0.043 Uiso 1 1 calc RD . .
C32 C 0.5853(2) 0.5472(2) 0.7213(2) 0.0586(10) Uani 1 1 d D . .
H32A H 0.6212 0.5737 0.7510 0.088 Uiso 1 1 calc RD . .
H32B H 0.6048 0.4966 0.7050 0.088 Uiso 1 1 calc RD . .
H32C H 0.5411 0.5379 0.7486 0.088 Uiso 1 1 calc RD . .
C33 C 0.5156(2) 0.5574(2) 0.6077(2) 0.0622(11) Uani 1 1 d D . .
H33A H 0.4707 0.5450 0.6327 0.093 Uiso 1 1 calc RD . .
H33B H 0.5377 0.5084 0.5906 0.093 Uiso 1 1 calc RD . .
H33C H 0.5048 0.5918 0.5676 0.093 Uiso 1 1 calc RD . .
O3 O 0.78098(16) 0.2500 0.42731(17) 0.0407(7) Uani 1 2 d SD . .
C34 C 0.7466(3) 0.2500 0.5465(3) 0.0454(10) Uani 1 2 d SD . .
H34A H 0.7637 0.3030 0.5588 0.068 Uiso 0.5 1 calc PRD A -1
H34B H 0.7865 0.2123 0.5509 0.068 Uiso 0.5 1 calc PRD A -1
H34C H 0.7073 0.2347 0.5784 0.068 Uiso 0.5 1 calc PRD A -1
C35 C 0.7197(3) 0.2500 0.4732(2) 0.0422(10) Uani 1 2 d SD . .
H35A H 0.6897 0.2026 0.4645 0.051 Uiso 0.5 1 calc PRD . .
H35B H 0.6897 0.2974 0.4645 0.051 Uiso 0.5 1 calc PRD . .
C36 C 0.7622(3) 0.2500 0.3562(2) 0.0460(10) Uani 1 2 d SD . .
H36A H 0.7328 0.2973 0.3454 0.055 Uiso 0.5 1 calc PRD . .
H36B H 0.7328 0.2027 0.3454 0.055 Uiso 0.5 1 calc PRD . .
C37 C 0.8284(3) 0.2500 0.3118(3) 0.0571(13) Uani 1 2 d SD . .
H37A H 0.8622 0.2900 0.3293 0.086 Uiso 0.5 1 calc PRD B -1
H37B H 0.8153 0.2621 0.2629 0.086 Uiso 0.5 1 calc PRD B -1
H37C H 0.8513 0.1979 0.3138 0.086 Uiso 0.5 1 calc PRD B -1


_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
U1 O1 2.124(2) . ?
U1 O2 2.144(2) . ?
U1 N1 2.349(2) . ?
U1 N1 2.349(2) 8_575 ?
U1 C1 2.414(3) . ?
P1 N1 1.640(2) . ?
P1 C1 1.6813(13) . ?
P1 C2 1.807(2) . ?
P1 C8 1.815(2) . ?
Si1 N1 1.734(2) . ?
Si1 C14 1.866(3) . ?
Si1 C15 1.868(3) . ?
Si1 C16 1.869(3) . ?
O1 C17 1.363(4) . ?
O2 C27 1.353(4) . ?
C1 P1 1.6813(13) 8_575 ?
C2 C3 1.394(3) . ?
C2 C7 1.398(3) . ?
C3 C4 1.383(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.391(4) . ?
C8 C9 1.394(4) . ?
C9 C10 1.390(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.371(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.399(6) . ?
C17 C24 1.407(6) . ?
C18 C21 1.397(5) . ?
C18 C19 1.524(6) . ?
C19 C20 1.528(5) 8_575 ?
C19 C20 1.528(5) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.390(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.363(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.401(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.513(7) . ?
C25 C26 1.530(4) . ?
C25 C26 1.530(4) 8_575 ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.407(3) 8_575 ?
C27 C28 1.407(3) . ?
C28 C29 1.390(4) . ?
C28 C31 1.518(4) . ?
C29 C30 1.382(3) . ?
C29 H29 0.9500 . ?
C30 C29 1.382(3) 8_575 ?
C30 H30 0.9500 . ?
C31 C33 1.527(5) . ?
C31 C32 1.530(5) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
O3 C36 1.395(6) . ?
O3 C35 1.429(5) . ?
C34 C35 1.478(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.486(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

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
O1 U1 O2 114.40(10) . . ?
O1 U1 N1 98.21(5) . . ?
O2 U1 N1 111.42(5) . . ?
O1 U1 N1 98.21(5) . 8_575 ?
O2 U1 N1 111.42(5) . 8_575 ?
N1 U1 N1 121.69(10) . 8_575 ?
O1 U1 C1 142.32(10) . . ?
O2 U1 C1 103.29(10) . . ?
N1 U1 C1 66.57(5) . . ?
N1 U1 C1 66.57(5) 8_575 . ?
N1 P1 C1 103.84(13) . . ?
N1 P1 C2 111.07(10) . . ?
C1 P1 C2 115.98(13) . . ?
N1 P1 C8 108.37(10) . . ?
C1 P1 C8 113.10(13) . . ?
C2 P1 C8 104.43(11) . . ?
N1 Si1 C14 112.63(13) . . ?
N1 Si1 C15 113.30(11) . . ?
C14 Si1 C15 107.77(15) . . ?
N1 Si1 C16 105.04(12) . . ?
C14 Si1 C16 109.47(14) . . ?
C15 Si1 C16 108.51(14) . . ?
C17 O1 U1 178.0(3) . . ?
C27 O2 U1 178.2(2) . . ?
P1 N1 Si1 133.07(13) . . ?
P1 N1 U1 96.35(9) . . ?
Si1 N1 U1 128.97(11) . . ?
P1 C1 P1 135.9(2) . 8_575 ?
P1 C1 U1 92.85(11) . . ?
P1 C1 U1 92.85(11) 8_575 . ?
C3 C2 C7 118.8(2) . . ?
C3 C2 P1 121.02(18) . . ?
C7 C2 P1 120.07(19) . . ?
C4 C3 C2 120.5(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C7 C6 C5 120.0(3) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C2 120.4(3) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
C13 C8 C9 119.3(2) . . ?
C13 C8 P1 118.3(2) . . ?
C9 C8 P1 122.11(18) . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 120.1(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 120.1(3) . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 C17 C18 119.5(3) . . ?
O1 C17 C24 118.5(4) . . ?
C18 C17 C24 122.0(3) . . ?
C21 C18 C17 117.6(4) . . ?
C21 C18 C19 120.5(4) . . ?
C17 C18 C19 121.9(3) . . ?
C18 C19 C20 111.7(3) . 8_575 ?
C18 C19 C20 111.7(3) . . ?
C20 C19 C20 110.3(4) 8_575 . ?
C18 C19 H19 107.7 . . ?
C20 C19 H19 107.7 8_575 . ?
C20 C19 H19 107.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C18 121.0(5) . . ?
C22 C21 H21 119.5 . . ?
C18 C21 H21 119.5 . . ?
C23 C22 C21 120.6(4) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 121.0(4) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C17 117.8(4) . . ?
C23 C24 C25 120.2(4) . . ?
C17 C24 C25 121.9(4) . . ?
C24 C25 C26 111.8(3) . . ?
C24 C25 C26 111.8(3) . 8_575 ?
C26 C25 C26 110.0(4) . 8_575 ?
C24 C25 H25 107.7 . . ?
C26 C25 H25 107.7 . . ?
C26 C25 H25 107.7 8_575 . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O2 C27 C28 119.84(15) . 8_575 ?
O2 C27 C28 119.84(15) . . ?
C28 C27 C28 120.3(3) 8_575 . ?
C29 C28 C27 118.6(2) . . ?
C29 C28 C31 119.6(2) . . ?
C27 C28 C31 121.8(2) . . ?
C30 C29 C28 121.6(3) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C29 C30 C29 119.2(4) . 8_575 ?
C29 C30 H30 120.4 . . ?
C29 C30 H30 120.4 8_575 . ?
C28 C31 C33 109.7(3) . . ?
C28 C31 C32 111.6(3) . . ?
C33 C31 C32 110.9(3) . . ?
C28 C31 H31 108.2 . . ?
C33 C31 H31 108.2 . . ?
C32 C31 H31 108.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 O3 C35 113.1(4) . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3 C35 C34 107.9(4) . . ?
O3 C35 H35A 110.1 . . ?
C34 C35 H35A 110.1 . . ?
O3 C35 H35B 110.1 . . ?
C34 C35 H35B 110.1 . . ?
H35A C35 H35B 108.4 . . ?
O3 C36 C37 110.1(4) . . ?
O3 C36 H36A 109.6 . . ?
C37 C36 H36A 109.6 . . ?
O3 C36 H36B 109.6 . . ?
C37 C36 H36B 109.6 . . ?
H36A C36 H36B 108.2 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

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
C1 P1 N1 Si1 -160.32(17) . . . . ?
C2 P1 N1 Si1 74.34(18) . . . . ?
C8 P1 N1 Si1 -39.82(19) . . . . ?
C1 P1 N1 U1 5.65(12) . . . . ?
C2 P1 N1 U1 -119.69(10) . . . . ?
C8 P1 N1 U1 126.15(10) . . . . ?
C14 Si1 N1 P1 -67.1(2) . . . . ?
C15 Si1 N1 P1 55.5(2) . . . . ?
C16 Si1 N1 P1 173.81(17) . . . . ?
C14 Si1 N1 U1 130.94(15) . . . . ?
C15 Si1 N1 U1 -106.41(14) . . . . ?
C16 Si1 N1 U1 11.86(17) . . . . ?
N1 P1 C1 P1 -102.5(3) . . . 8_575 ?
C2 P1 C1 P1 19.6(3) . . . 8_575 ?
C8 P1 C1 P1 140.2(2) . . . 8_575 ?
N1 P1 C1 U1 -5.47(12) . . . . ?
C2 P1 C1 U1 116.67(11) . . . . ?
C8 P1 C1 U1 -122.72(10) . . . . ?
N1 P1 C2 C3 -165.96(19) . . . . ?
C1 P1 C2 C3 75.8(2) . . . . ?
C8 P1 C2 C3 -49.4(2) . . . . ?
N1 P1 C2 C7 17.7(3) . . . . ?
C1 P1 C2 C7 -100.5(2) . . . . ?
C8 P1 C2 C7 134.3(2) . . . . ?
C7 C2 C3 C4 -0.4(4) . . . . ?
P1 C2 C3 C4 -176.8(2) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C4 C5 C6 C7 -0.3(5) . . . . ?
C5 C6 C7 C2 -0.5(5) . . . . ?
C3 C2 C7 C6 0.9(4) . . . . ?
P1 C2 C7 C6 177.3(2) . . . . ?
N1 P1 C8 C13 -82.4(2) . . . . ?
C1 P1 C8 C13 32.2(2) . . . . ?
C2 P1 C8 C13 159.1(2) . . . . ?
N1 P1 C8 C9 91.2(2) . . . . ?
C1 P1 C8 C9 -154.3(2) . . . . ?
C2 P1 C8 C9 -27.3(2) . . . . ?
C13 C8 C9 C10 0.1(4) . . . . ?
P1 C8 C9 C10 -173.5(2) . . . . ?
C8 C9 C10 C11 0.6(4) . . . . ?
C9 C10 C11 C12 -0.9(5) . . . . ?
C10 C11 C12 C13 0.6(5) . . . . ?
C11 C12 C13 C8 0.0(5) . . . . ?
C9 C8 C13 C12 -0.3(4) . . . . ?
P1 C8 C13 C12 173.4(2) . . . . ?
O1 C17 C18 C21 180.000(0) . . . . ?
C24 C17 C18 C21 0.000(0) . . . . ?
O1 C17 C18 C19 0.000(1) . . . . ?
C24 C17 C18 C19 180.000(0) . . . . ?
C21 C18 C19 C20 -62.0(3) . . . 8_575 ?
C17 C18 C19 C20 118.0(3) . . . 8_575 ?
C21 C18 C19 C20 62.0(3) . . . . ?
C17 C18 C19 C20 -118.0(3) . . . . ?
C17 C18 C21 C22 0.000(0) . . . . ?
C19 C18 C21 C22 180.000(0) . . . . ?
C18 C21 C22 C23 0.000(0) . . . . ?
C21 C22 C23 C24 0.000(1) . . . . ?
C22 C23 C24 C17 0.000(0) . . . . ?
C22 C23 C24 C25 180.000(0) . . . . ?
O1 C17 C24 C23 180.000(0) . . . . ?
C18 C17 C24 C23 0.000(0) . . . . ?
O1 C17 C24 C25 0.000(1) . . . . ?
C18 C17 C24 C25 180.000(0) . . . . ?
C23 C24 C25 C26 61.9(3) . . . . ?
C17 C24 C25 C26 -118.1(3) . . . . ?
C23 C24 C25 C26 -61.9(3) . . . 8_575 ?
C17 C24 C25 C26 118.1(3) . . . 8_575 ?
O2 C27 C28 C29 -176.1(3) . . . . ?
C28 C27 C28 C29 4.2(5) 8_575 . . . ?
O2 C27 C28 C31 2.6(4) . . . . ?
C28 C27 C28 C31 -177.1(2) 8_575 . . . ?
C27 C28 C29 C30 -1.1(5) . . . . ?
C31 C28 C29 C30 -179.9(3) . . . . ?
C28 C29 C30 C29 -1.9(6) . . . 8_575 ?
C29 C28 C31 C33 69.8(3) . . . . ?
C27 C28 C31 C33 -108.9(3) . . . . ?
C29 C28 C31 C32 -53.5(4) . . . . ?
C27 C28 C31 C32 127.8(3) . . . . ?
C36 O3 C35 C34 180.000(1) . . . . ?
C35 O3 C36 C37 180.000(0) . . . . ?

_refine_diff_density_max         1.364
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.075

_shelxl_version_number           2012-4
